Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5796. 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: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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 1.13372 -0.00001 0.10344 C -0.98032 0.66507 0.03671 C -0.98032 -0.66506 0.03676 H 1.50481 -0.00005 1.14364 H -1.77309 1.39446 0.08305 H -1.77309 -1.39445 0.08314 H 1.96288 0.00001 -0.60895 O 0.31437 -1.14987 -0.10789 O 0.31438 1.14988 -0.10784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1044 estimate D2E/DX2 ! ! R2 R(1,7) 1.0932 estimate D2E/DX2 ! ! R3 R(1,8) 1.4277 estimate D2E/DX2 ! ! R4 R(1,9) 1.4277 estimate D2E/DX2 ! ! R5 R(2,3) 1.3301 estimate D2E/DX2 ! ! R6 R(2,5) 1.0783 estimate D2E/DX2 ! ! R7 R(2,9) 1.39 estimate D2E/DX2 ! ! R8 R(3,6) 1.0783 estimate D2E/DX2 ! ! R9 R(3,8) 1.39 estimate D2E/DX2 ! ! A1 A(4,1,7) 111.0344 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.4044 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.4057 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.8075 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.8066 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.3036 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.567 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.4126 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.9588 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5672 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.4122 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.9586 estimate D2E/DX2 ! ! A13 A(1,8,3) 103.7825 estimate D2E/DX2 ! ! A14 A(1,9,2) 103.7829 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 98.5261 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -139.3777 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -20.0744 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -98.5288 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 139.3748 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 20.0709 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0018 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 176.9717 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -176.9763 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0064 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -12.5307 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 169.9658 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 12.5406 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -169.9627 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 1.133721 -0.000009 0.103442 2 6 0 -0.980319 0.665072 0.036706 3 6 0 -0.980320 -0.665063 0.036763 4 1 0 1.504812 -0.000047 1.143636 5 1 0 -1.773085 1.394462 0.083047 6 1 0 -1.773087 -1.394452 0.083142 7 1 0 1.962876 0.000009 -0.608947 8 8 0 0.314365 -1.149872 -0.107888 9 8 0 0.314383 1.149876 -0.107842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217195 0.000000 3 C 2.217186 1.330135 0.000000 4 H 1.104406 2.800634 2.800588 0.000000 5 H 3.224048 1.078256 2.207320 3.716734 0.000000 6 H 3.224037 2.207323 1.078257 3.716670 2.788914 7 H 1.093159 3.085705 3.085720 1.811455 4.047315 8 O 1.427652 2.234085 1.390026 2.074988 3.296595 9 O 1.427652 1.390030 2.234093 2.075004 2.110399 6 7 8 9 6 H 0.000000 7 H 4.047336 0.000000 8 O 2.110395 2.071443 0.000000 9 O 3.296606 2.071432 2.299748 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 1.133852 -0.000008 0.103933 2 6 0 -0.980101 0.665071 0.034491 3 6 0 -0.980101 -0.665064 0.034547 4 1 0 1.503611 -0.000046 1.144602 5 1 0 -1.772927 1.394460 0.079817 6 1 0 -1.772926 -1.394454 0.079911 7 1 0 1.963919 0.000011 -0.607394 8 8 0 0.314768 -1.149872 -0.108446 9 8 0 0.314784 1.149876 -0.108400 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9629192 8.5564855 4.5535279 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.142670177507 -0.000015342882 0.196405320493 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 2.142670177507 -0.000015342882 0.196405320493 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 2.142670177507 -0.000015342882 0.196405320493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.142670177507 -0.000015342882 0.196405320493 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.852122811306 1.256802110374 0.065177683151 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 -1.852122811306 1.256802110374 0.065177683151 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 -1.852122811306 1.256802110374 0.065177683151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.852122811306 1.256802110374 0.065177683151 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.852122634638 -1.256788759401 0.065285197234 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 -1.852122634638 -1.256788759401 0.065285197234 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 -1.852122634638 -1.256788759401 0.065285197234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.852122634638 -1.256788759401 0.065285197234 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.841413136678 -0.000086694461 2.162983376476 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 2.841413136678 -0.000086694461 2.162983376476 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.350345545013 2.635148133824 0.150831362482 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 -3.350345545013 2.635148133824 0.150831362482 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.350344932516 -2.635135534362 0.151010466753 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 -3.350344932516 -2.635135534362 0.151010466753 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.711268442802 0.000020153558 -1.147807484143 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 3.711268442802 0.000020153558 -1.147807484143 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.594826235499 -2.172942829030 -0.204932839361 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 0.594826235499 -2.172942829030 -0.204932839361 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 0.594826235499 -2.172942829030 -0.204932839361 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.594826235499 -2.172942829030 -0.204932839361 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.594856328085 2.172951065643 -0.204845526493 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 0.594856328085 2.172951065643 -0.204845526493 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 0.594856328085 2.172951065643 -0.204845526493 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.594856328085 2.172951065643 -0.204845526493 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 177.7190332173 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=7023223. 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) = -267.110465603 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -- -19.17678 -19.17678 -10.29280 -10.23533 -10.23443 Alpha occ. eigenvalues -- -1.10956 -1.01355 -0.76930 -0.65020 -0.61272 Alpha occ. eigenvalues -- -0.53953 -0.50576 -0.45210 -0.44098 -0.38868 Alpha occ. eigenvalues -- -0.36850 -0.35213 -0.33627 -0.19688 Alpha virt. eigenvalues -- 0.03709 0.11630 0.11930 0.13073 0.14050 Alpha virt. eigenvalues -- 0.16660 0.16676 0.19547 0.32338 0.39145 Alpha virt. eigenvalues -- 0.48254 0.51831 0.53452 0.54488 0.57948 Alpha virt. eigenvalues -- 0.60409 0.62305 0.66850 0.72911 0.80962 Alpha virt. eigenvalues -- 0.82775 0.83526 0.86856 0.89867 0.95836 Alpha virt. eigenvalues -- 1.00788 1.03507 1.05604 1.05997 1.15682 Alpha virt. eigenvalues -- 1.21372 1.28006 1.39206 1.43913 1.46329 Alpha virt. eigenvalues -- 1.51880 1.57007 1.68343 1.71901 1.85574 Alpha virt. eigenvalues -- 1.91189 1.93820 1.97945 1.99533 2.06886 Alpha virt. eigenvalues -- 2.13751 2.18614 2.24552 2.27279 2.37993 Alpha virt. eigenvalues -- 2.41943 2.51773 2.55216 2.69285 2.71071 Alpha virt. eigenvalues -- 2.72819 2.87064 2.90377 3.10246 3.90752 Alpha virt. eigenvalues -- 4.03151 4.14590 4.29382 4.33632 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17678 -19.17678 -10.29280 -10.23533 -10.23443 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00006 0.00036 0.04865 -0.00045 0.00000 3 2PX -0.00004 -0.00026 -0.00102 -0.00016 0.00000 4 2PY 0.00041 -0.00007 0.00000 0.00000 0.00000 5 2PZ -0.00002 -0.00010 -0.00017 -0.00009 0.00000 6 3S -0.00045 -0.00277 -0.01361 0.00266 0.00000 7 3PX 0.00012 0.00074 0.00065 -0.00194 0.00000 8 3PY -0.00117 0.00019 0.00000 0.00000 0.00026 9 3PZ 0.00006 0.00038 -0.00047 0.00033 0.00000 10 4XX 0.00003 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00006 0.00037 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00881 -0.00010 0.00000 13 4XY -0.00019 0.00003 0.00000 0.00000 0.00007 14 4XZ 0.00001 0.00005 0.00000 0.00008 0.00000 15 4YZ -0.00007 0.00001 0.00000 0.00000 -0.00004 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70233 -0.70163 17 2S 0.00020 0.00020 -0.00034 0.03430 -0.03494 18 2PX 0.00032 0.00015 0.00006 0.00078 -0.00077 19 2PY 0.00010 0.00012 0.00015 0.00042 0.00010 20 2PZ -0.00004 -0.00003 0.00000 -0.00003 0.00007 21 3S -0.00191 -0.00087 0.00056 -0.00471 0.01146 22 3PX -0.00165 -0.00016 0.00114 -0.00021 -0.00014 23 3PY -0.00023 -0.00047 -0.00080 -0.00010 -0.00279 24 3PZ 0.00018 0.00007 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00003 0.00018 -0.00652 0.00617 26 4YY 0.00013 -0.00005 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00679 28 4XY 0.00005 0.00010 -0.00002 0.00002 0.00004 29 4XZ -0.00002 0.00000 0.00001 -0.00005 0.00007 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70130 0.70266 32 2S -0.00013 0.00025 -0.00034 0.03424 0.03499 33 2PX -0.00026 0.00025 0.00006 0.00078 0.00077 34 2PY 0.00005 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ 0.00003 -0.00004 0.00000 -0.00003 -0.00007 36 3S 0.00153 -0.00142 0.00056 -0.00469 -0.01147 37 3PX 0.00152 -0.00068 0.00114 -0.00021 0.00014 38 3PY -0.00007 0.00052 0.00080 0.00010 -0.00279 39 3PZ -0.00015 0.00013 0.00001 -0.00005 0.00001 40 4XX -0.00011 0.00007 0.00018 -0.00651 -0.00618 41 4YY -0.00014 0.00000 -0.00001 -0.00658 -0.00629 42 4ZZ -0.00004 -0.00001 -0.00012 -0.00695 -0.00680 43 4XY 0.00002 -0.00011 0.00002 -0.00002 0.00004 44 4XZ 0.00002 0.00000 0.00001 -0.00005 -0.00007 45 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00001 46 4 H 1S 0.00002 0.00013 -0.00006 -0.00025 0.00000 47 2S 0.00000 -0.00002 0.00288 -0.00006 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00044 0.00031 49 2S -0.00025 0.00015 0.00066 0.00114 -0.00121 50 6 H 1S 0.00003 0.00011 0.00008 -0.00044 -0.00031 51 2S 0.00028 0.00007 0.00066 0.00113 0.00121 52 7 H 1S 0.00003 0.00017 -0.00020 0.00000 0.00000 53 2S 0.00002 0.00014 0.00232 0.00039 0.00000 54 8 O 1S -0.58045 0.80535 -0.00007 0.00004 -0.00005 55 2S -0.01502 0.02098 0.00000 0.00042 0.00011 56 2PX 0.00018 -0.00023 -0.00010 0.00003 0.00003 57 2PY -0.00053 0.00071 0.00000 0.00006 -0.00003 58 2PZ -0.00010 0.00016 -0.00001 0.00005 -0.00001 59 3S -0.00781 0.01026 0.00128 -0.00174 0.00045 60 3PX 0.00024 -0.00014 0.00058 0.00030 0.00071 61 3PY -0.00019 0.00035 -0.00044 -0.00097 -0.00020 62 3PZ -0.00011 0.00003 0.00001 -0.00037 -0.00006 63 4XX 0.00480 -0.00663 -0.00023 -0.00019 -0.00051 64 4YY 0.00478 -0.00669 -0.00054 0.00014 -0.00013 65 4ZZ 0.00479 -0.00656 0.00010 0.00040 0.00020 66 4XY 0.00002 0.00000 -0.00023 0.00011 0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00006 0.00009 68 4YZ 0.00001 -0.00002 -0.00012 -0.00011 -0.00004 69 9 O 1S 0.80534 0.58047 -0.00007 0.00004 0.00005 70 2S 0.02088 0.01515 0.00000 0.00042 -0.00011 71 2PX -0.00025 -0.00016 -0.00010 0.00003 -0.00003 72 2PY -0.00073 -0.00050 0.00000 -0.00006 -0.00003 73 2PZ 0.00015 0.00012 -0.00001 0.00005 0.00001 74 3S 0.01065 0.00726 0.00128 -0.00174 -0.00046 75 3PX -0.00027 -0.00006 0.00058 0.00030 -0.00071 76 3PY -0.00029 -0.00028 0.00044 0.00097 -0.00020 77 3PZ 0.00011 -0.00001 0.00001 -0.00037 0.00006 78 4XX -0.00665 -0.00477 -0.00023 -0.00020 0.00051 79 4YY -0.00665 -0.00483 -0.00054 0.00014 0.00013 80 4ZZ -0.00662 -0.00471 0.00010 0.00040 -0.00020 81 4XY 0.00002 0.00000 0.00023 -0.00011 0.00028 82 4XZ 0.00001 -0.00002 -0.00002 0.00006 -0.00009 83 4YZ 0.00002 0.00001 0.00012 0.00011 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10956 -1.01355 -0.76930 -0.65020 -0.61272 1 1 C 1S -0.08264 0.00000 0.11268 -0.12860 0.00000 2 2S 0.15908 0.00000 -0.23698 0.26999 0.00000 3 2PX -0.08464 0.00000 -0.01078 0.08581 0.00000 4 2PY 0.00000 0.12713 0.00000 0.00000 -0.21732 5 2PZ -0.01734 0.00000 0.01498 0.02445 -0.00001 6 3S 0.02914 0.00000 -0.16595 0.25577 0.00000 7 3PX 0.01127 0.00000 -0.01395 0.02960 0.00000 8 3PY 0.00000 0.00554 0.00000 0.00000 -0.05619 9 3PZ 0.00658 0.00000 -0.00142 0.01741 0.00000 10 4XX 0.00702 0.00000 0.00799 -0.00215 0.00000 11 4YY 0.00719 0.00000 -0.00376 -0.01348 0.00000 12 4ZZ -0.00941 0.00000 0.00173 0.00530 0.00000 13 4XY 0.00000 -0.02440 0.00000 0.00000 0.01796 14 4XZ 0.00312 0.00000 0.00052 -0.00417 0.00000 15 4YZ 0.00000 -0.00570 0.00000 0.00000 0.00759 16 2 C 1S -0.05889 -0.04447 -0.13184 -0.06739 -0.09910 17 2S 0.10881 0.08513 0.26540 0.13629 0.20571 18 2PX 0.07559 0.07483 -0.00390 -0.11428 -0.00354 19 2PY -0.00983 0.04784 -0.08164 -0.16371 0.14896 20 2PZ -0.00666 -0.00718 -0.00380 0.02162 -0.00597 21 3S 0.03819 -0.01260 0.17553 0.10821 0.17958 22 3PX -0.00528 -0.03672 -0.01218 -0.03191 -0.02022 23 3PY 0.00225 0.02719 -0.00857 -0.02783 0.03953 24 3PZ 0.00119 0.00303 0.00103 0.00737 0.00056 25 4XX 0.01170 0.01442 -0.00548 -0.01356 0.00543 26 4YY -0.00128 -0.00834 0.00773 0.00666 -0.00352 27 4ZZ -0.00922 -0.00676 -0.01403 -0.00435 -0.01070 28 4XY 0.00248 0.00742 -0.00284 -0.01210 -0.00211 29 4XZ -0.00189 -0.00222 -0.00122 0.00293 -0.00247 30 4YZ -0.00065 -0.00093 -0.00019 0.00070 -0.00088 31 3 C 1S -0.05889 0.04447 -0.13184 -0.06739 0.09910 32 2S 0.10881 -0.08513 0.26540 0.13629 -0.20571 33 2PX 0.07559 -0.07483 -0.00390 -0.11428 0.00354 34 2PY 0.00983 0.04784 0.08164 0.16371 0.14896 35 2PZ -0.00667 0.00719 -0.00381 0.02162 0.00597 36 3S 0.03819 0.01260 0.17552 0.10822 -0.17958 37 3PX -0.00527 0.03672 -0.01218 -0.03191 0.02022 38 3PY -0.00225 0.02719 0.00857 0.02783 0.03953 39 3PZ 0.00119 -0.00304 0.00103 0.00737 -0.00057 40 4XX 0.01170 -0.01442 -0.00548 -0.01355 -0.00543 41 4YY -0.00128 0.00834 0.00773 0.00666 0.00352 42 4ZZ -0.00922 0.00676 -0.01403 -0.00435 0.01070 43 4XY -0.00248 0.00742 0.00284 0.01210 -0.00211 44 4XZ -0.00189 0.00222 -0.00122 0.00294 0.00247 45 4YZ 0.00065 -0.00093 0.00019 -0.00070 -0.00088 46 4 H 1S 0.02504 0.00000 -0.06617 0.11657 0.00000 47 2S -0.00184 0.00000 -0.01214 0.03084 0.00000 48 5 H 1S 0.01196 0.01358 0.07147 0.04506 0.12954 49 2S -0.00526 -0.01466 0.01205 0.01160 0.05356 50 6 H 1S 0.01196 -0.01358 0.07147 0.04506 -0.12954 51 2S -0.00526 0.01466 0.01205 0.01160 -0.05356 52 7 H 1S 0.02417 0.00000 -0.07795 0.11946 0.00000 53 2S 0.00264 0.00000 -0.01683 0.04043 0.00000 54 8 O 1S -0.13015 0.15214 0.02075 0.07095 -0.02785 55 2S 0.28287 -0.33474 -0.04997 -0.16693 0.06568 56 2PX -0.02430 0.03384 -0.15588 0.11043 0.25239 57 2PY 0.08764 -0.06180 -0.03171 0.08971 0.05708 58 2PZ 0.01614 -0.01755 -0.00419 0.01989 0.00575 59 3S 0.28158 -0.35677 -0.05091 -0.21371 0.08235 60 3PX -0.00840 0.02419 -0.07395 0.04216 0.12069 61 3PY 0.05215 -0.03811 -0.01261 0.05027 0.02369 62 3PZ 0.00831 -0.00993 -0.00118 0.00962 0.00171 63 4XX 0.00331 -0.00480 0.00587 -0.00031 -0.00926 64 4YY 0.00780 0.00008 -0.00571 0.01012 0.00422 65 4ZZ -0.00889 0.00852 -0.00151 -0.00058 0.00042 66 4XY 0.00042 0.00173 -0.01553 0.00325 0.01027 67 4XZ -0.00039 0.00086 -0.00291 0.00083 0.00330 68 4YZ 0.00339 -0.00257 -0.00096 0.00313 0.00093 69 9 O 1S -0.13015 -0.15215 0.02075 0.07095 0.02785 70 2S 0.28287 0.33475 -0.04997 -0.16693 -0.06568 71 2PX -0.02430 -0.03384 -0.15588 0.11043 -0.25239 72 2PY -0.08764 -0.06180 0.03171 -0.08972 0.05708 73 2PZ 0.01613 0.01754 -0.00419 0.01989 -0.00576 74 3S 0.28158 0.35677 -0.05091 -0.21371 -0.08235 75 3PX -0.00840 -0.02419 -0.07395 0.04216 -0.12069 76 3PY -0.05215 -0.03811 0.01261 -0.05027 0.02369 77 3PZ 0.00830 0.00992 -0.00118 0.00962 -0.00172 78 4XX 0.00331 0.00480 0.00587 -0.00031 0.00926 79 4YY 0.00780 -0.00008 -0.00571 0.01012 -0.00422 80 4ZZ -0.00889 -0.00852 -0.00151 -0.00058 -0.00042 81 4XY -0.00042 0.00173 0.01553 -0.00325 0.01027 82 4XZ -0.00039 -0.00086 -0.00291 0.00083 -0.00330 83 4YZ -0.00339 -0.00257 0.00096 -0.00313 0.00093 11 12 13 14 15 O O O O O Eigenvalues -- -0.53953 -0.50576 -0.45210 -0.44098 -0.38868 1 1 C 1S -0.01361 -0.01070 0.00000 -0.02563 0.04122 2 2S 0.02974 0.02027 0.00000 0.05261 -0.10339 3 2PX 0.21868 -0.02329 0.00000 0.31938 0.15949 4 2PY 0.00000 -0.00002 -0.21670 0.00000 0.00000 5 2PZ 0.00341 0.37665 -0.00002 -0.00151 0.06336 6 3S 0.04655 0.03754 0.00000 0.06804 -0.11059 7 3PX 0.07591 -0.02072 0.00000 0.12443 0.06638 8 3PY 0.00000 -0.00001 -0.09787 0.00000 0.00000 9 3PZ -0.00836 0.15933 -0.00001 -0.00346 0.02733 10 4XX -0.01334 -0.00311 0.00000 0.01494 -0.01272 11 4YY -0.00132 -0.00442 0.00000 -0.03447 0.01151 12 4ZZ 0.01083 0.00776 0.00000 0.01993 0.00397 13 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 14 4XZ -0.00678 0.00298 0.00000 -0.00822 -0.00378 15 4YZ 0.00000 0.00000 0.00418 0.00000 0.00000 16 2 C 1S -0.01244 0.00465 0.04016 -0.00795 -0.01408 17 2S 0.02504 -0.00915 -0.08095 0.02166 0.03022 18 2PX -0.16404 0.05393 0.24019 0.21355 -0.00924 19 2PY 0.22188 0.06181 -0.07539 0.01562 -0.31462 20 2PZ 0.00299 0.09391 -0.03311 -0.06921 0.02271 21 3S 0.05707 -0.00514 -0.12720 0.02139 0.05014 22 3PX -0.04487 0.01903 0.06828 0.07571 -0.01233 23 3PY 0.06589 0.01657 -0.00321 0.00829 -0.07164 24 3PZ -0.00057 0.04448 -0.01386 -0.03054 0.01153 25 4XX -0.00080 0.00506 0.00651 0.00133 -0.02051 26 4YY 0.00330 -0.00127 -0.00507 -0.00213 0.00869 27 4ZZ -0.00007 -0.00149 0.00144 -0.00240 0.00125 28 4XY 0.00462 0.00272 0.02934 0.00812 0.01075 29 4XZ -0.00080 0.00882 -0.00351 -0.00448 0.00265 30 4YZ -0.00020 -0.00251 -0.00359 0.00041 -0.00141 31 3 C 1S -0.01244 0.00464 -0.04016 -0.00795 -0.01408 32 2S 0.02504 -0.00915 0.08096 0.02166 0.03022 33 2PX -0.16404 0.05393 -0.24019 0.21354 -0.00926 34 2PY -0.22188 -0.06180 -0.07539 -0.01563 0.31462 35 2PZ 0.00301 0.09392 0.03314 -0.06922 0.02266 36 3S 0.05707 -0.00511 0.12720 0.02139 0.05013 37 3PX -0.04487 0.01904 -0.06828 0.07571 -0.01233 38 3PY -0.06589 -0.01656 -0.00321 -0.00829 0.07163 39 3PZ -0.00057 0.04448 0.01387 -0.03054 0.01150 40 4XX -0.00080 0.00507 -0.00651 0.00133 -0.02051 41 4YY 0.00330 -0.00127 0.00507 -0.00213 0.00869 42 4ZZ -0.00007 -0.00149 -0.00144 -0.00240 0.00125 43 4XY -0.00462 -0.00272 0.02934 -0.00812 -0.01075 44 4XZ -0.00080 0.00882 0.00351 -0.00448 0.00265 45 4YZ 0.00020 0.00251 -0.00359 -0.00041 0.00141 46 4 H 1S 0.04916 0.18406 -0.00001 0.09575 0.02003 47 2S 0.03811 0.11110 -0.00001 0.06701 0.03763 48 5 H 1S 0.14374 -0.00172 -0.19350 -0.08234 -0.13010 49 2S 0.08839 0.00003 -0.15411 -0.06826 -0.13698 50 6 H 1S 0.14374 -0.00171 0.19351 -0.08234 -0.13009 51 2S 0.08839 0.00004 0.15411 -0.06826 -0.13698 52 7 H 1S 0.09112 -0.12185 0.00000 0.18109 -0.00231 53 2S 0.05213 -0.07120 0.00000 0.13063 0.01937 54 8 O 1S -0.03133 0.00740 0.01733 0.02496 -0.04743 55 2S 0.07149 -0.01278 -0.03838 -0.05552 0.09399 56 2PX 0.01088 -0.07131 0.25819 -0.27314 0.11735 57 2PY -0.20326 -0.03292 0.03337 -0.03430 -0.26768 58 2PZ -0.01668 0.22467 0.03973 -0.05814 0.00224 59 3S 0.10402 -0.03984 -0.08438 -0.10983 0.22097 60 3PX 0.01330 -0.03431 0.13250 -0.14802 0.07923 61 3PY -0.11862 -0.02384 0.00982 -0.01357 -0.16524 62 3PZ -0.00758 0.12986 0.02195 -0.03748 0.00458 63 4XX 0.01144 0.00076 0.00263 0.01070 -0.00129 64 4YY -0.01783 -0.00320 0.00197 -0.00282 -0.01971 65 4ZZ 0.00370 0.00708 0.00226 -0.00014 -0.00077 66 4XY 0.01121 -0.00194 0.01110 -0.01091 0.00032 67 4XZ 0.00067 -0.00153 0.00142 -0.00077 0.00119 68 4YZ -0.00320 0.01579 0.00162 -0.00394 -0.00077 69 9 O 1S -0.03133 0.00740 -0.01733 0.02496 -0.04742 70 2S 0.07149 -0.01278 0.03838 -0.05552 0.09398 71 2PX 0.01089 -0.07133 -0.25818 -0.27314 0.11733 72 2PY 0.20326 0.03293 0.03337 0.03431 0.26766 73 2PZ -0.01668 0.22466 -0.03974 -0.05816 0.00236 74 3S 0.10402 -0.03982 0.08438 -0.10982 0.22095 75 3PX 0.01330 -0.03432 -0.13250 -0.14802 0.07922 76 3PY 0.11862 0.02384 0.00981 0.01357 0.16522 77 3PZ -0.00758 0.12986 -0.02195 -0.03749 0.00466 78 4XX 0.01144 0.00076 -0.00263 0.01070 -0.00130 79 4YY -0.01783 -0.00320 -0.00197 -0.00282 -0.01971 80 4ZZ 0.00370 0.00708 -0.00226 -0.00014 -0.00077 81 4XY -0.01121 0.00194 0.01110 0.01091 -0.00032 82 4XZ 0.00067 -0.00153 -0.00142 -0.00077 0.00119 83 4YZ 0.00320 -0.01579 0.00162 0.00394 0.00077 16 17 18 19 20 O O O O V Eigenvalues -- -0.36850 -0.35213 -0.33627 -0.19688 0.03709 1 1 C 1S 0.00000 -0.00561 0.00000 -0.00321 0.00000 2 2S -0.00001 0.01226 -0.00001 0.01348 0.00001 3 2PX 0.00001 -0.06271 0.00001 0.00408 0.00000 4 2PY -0.16334 -0.00001 0.09747 -0.00001 -0.10612 5 2PZ -0.00001 0.27918 0.00000 -0.08183 0.00000 6 3S -0.00002 0.02251 -0.00001 0.00026 0.00004 7 3PX 0.00000 -0.01146 0.00000 0.02813 0.00003 8 3PY -0.01729 0.00000 -0.01328 -0.00001 -0.17916 9 3PZ 0.00000 0.07055 0.00000 0.04577 0.00000 10 4XX 0.00000 -0.01265 0.00000 0.00344 0.00000 11 4YY 0.00000 -0.00261 0.00000 0.00974 0.00000 12 4ZZ 0.00000 0.01304 0.00000 -0.01574 0.00000 13 4XY 0.02365 0.00000 -0.01141 0.00000 -0.00348 14 4XZ 0.00000 0.02810 0.00000 -0.02070 0.00000 15 4YZ -0.01157 0.00000 -0.02434 0.00000 -0.01660 16 2 C 1S 0.02591 0.00502 -0.01846 -0.00172 -0.00227 17 2S -0.05857 -0.01350 0.04375 0.01131 0.00105 18 2PX -0.10492 -0.05900 0.01664 -0.01934 0.02270 19 2PY -0.00200 -0.01263 -0.00229 -0.01392 -0.01037 20 2PZ -0.05860 -0.26480 -0.10354 -0.31062 0.43934 21 3S -0.09582 -0.01730 0.07038 -0.00166 0.04573 22 3PX -0.00087 -0.02589 -0.03785 -0.02694 0.03038 23 3PY 0.04939 -0.00897 -0.03745 0.00137 -0.02742 24 3PZ -0.05044 -0.15698 -0.07566 -0.22821 0.61213 25 4XX -0.01172 -0.00206 0.00592 0.00271 0.00031 26 4YY 0.01032 -0.00036 -0.00780 0.00172 -0.00274 27 4ZZ 0.00434 0.00224 0.00099 -0.00293 0.00137 28 4XY -0.00023 -0.00057 -0.00736 0.00292 -0.00008 29 4XZ -0.00687 -0.00824 -0.01226 0.01449 -0.00718 30 4YZ -0.00544 0.00814 -0.00768 0.01979 0.02406 31 3 C 1S -0.02592 0.00502 0.01845 -0.00172 0.00228 32 2S 0.05858 -0.01351 -0.04373 0.01130 -0.00106 33 2PX 0.10492 -0.05903 -0.01663 -0.01936 -0.02276 34 2PY -0.00193 0.01261 -0.00224 0.01389 -0.01037 35 2PZ 0.05861 -0.26478 0.10357 -0.31062 -0.43933 36 3S 0.09583 -0.01731 -0.07036 -0.00166 -0.04588 37 3PX 0.00087 -0.02591 0.03785 -0.02691 -0.03049 38 3PY 0.04940 0.00896 -0.03744 -0.00138 -0.02740 39 3PZ 0.05044 -0.15696 0.07568 -0.22822 -0.61212 40 4XX 0.01172 -0.00206 -0.00592 0.00271 -0.00031 41 4YY -0.01031 -0.00036 0.00780 0.00172 0.00274 42 4ZZ -0.00434 0.00224 -0.00099 -0.00293 -0.00138 43 4XY -0.00023 0.00058 -0.00736 -0.00292 -0.00008 44 4XZ 0.00687 -0.00824 0.01226 0.01449 0.00717 45 4YZ -0.00544 -0.00814 -0.00768 -0.01979 0.02406 46 4 H 1S -0.00001 0.18364 -0.00001 -0.11636 0.00001 47 2S 0.00000 0.18721 0.00000 -0.21719 -0.00003 48 5 H 1S 0.01747 0.00944 0.01737 -0.00451 0.00271 49 2S 0.02819 0.01225 0.00384 -0.01459 0.00738 50 6 H 1S -0.01750 0.00945 -0.01739 -0.00451 -0.00271 51 2S -0.02822 0.01226 -0.00387 -0.01456 -0.00738 52 7 H 1S 0.00000 -0.16776 0.00000 0.07970 0.00000 53 2S 0.00001 -0.18186 0.00001 0.11647 -0.00004 54 8 O 1S 0.03836 -0.00474 -0.01574 0.00106 0.01394 55 2S -0.07909 0.00652 0.03206 -0.00340 -0.01773 56 2PX -0.07929 0.01906 0.02228 0.01943 -0.02540 57 2PY 0.32536 0.00874 -0.29408 -0.01533 -0.03825 58 2PZ 0.27246 -0.21165 0.34206 0.34425 0.17238 59 3S -0.14459 0.02934 0.04380 0.01334 -0.15245 60 3PX -0.05901 0.00787 0.01672 0.02158 -0.03861 61 3PY 0.21243 0.00952 -0.20185 -0.00359 -0.05864 62 3PZ 0.18786 -0.14095 0.23961 0.28414 0.19096 63 4XX -0.00069 -0.00268 -0.00112 0.00147 0.01079 64 4YY 0.01525 0.00068 -0.01506 -0.00118 0.00225 65 4ZZ 0.00222 -0.00294 0.00766 0.00020 0.00442 66 4XY -0.00811 -0.00029 0.00439 0.00087 0.00047 67 4XZ -0.00528 0.01458 -0.00598 0.00170 0.01662 68 4YZ 0.01391 -0.00725 0.01077 0.00843 0.00434 69 9 O 1S -0.03837 -0.00474 0.01574 0.00105 -0.01395 70 2S 0.07911 0.00653 -0.03206 -0.00340 0.01775 71 2PX 0.07934 0.01906 -0.02225 0.01940 0.02535 72 2PY 0.32542 -0.00874 -0.29402 0.01531 -0.03827 73 2PZ -0.27244 -0.21169 -0.34206 0.34425 -0.17238 74 3S 0.14463 0.02935 -0.04376 0.01340 0.15256 75 3PX 0.05904 0.00787 -0.01669 0.02155 0.03854 76 3PY 0.21247 -0.00952 -0.20181 0.00357 -0.05868 77 3PZ -0.18784 -0.14098 -0.23961 0.28414 -0.19096 78 4XX 0.00069 -0.00268 0.00112 0.00147 -0.01079 79 4YY -0.01525 0.00068 0.01506 -0.00118 -0.00225 80 4ZZ -0.00221 -0.00294 -0.00765 0.00019 -0.00442 81 4XY -0.00811 0.00029 0.00439 -0.00087 0.00047 82 4XZ 0.00528 0.01458 0.00598 0.00169 -0.01662 83 4YZ 0.01391 0.00726 0.01077 -0.00843 0.00434 21 22 23 24 25 V V V V V Eigenvalues -- 0.11630 0.11930 0.13073 0.14050 0.16660 1 1 C 1S 0.00004 -0.10508 -0.04335 -0.03956 0.00033 2 2S -0.00007 0.17802 0.05379 0.05624 -0.00043 3 2PX -0.00009 0.23976 0.19680 -0.09662 0.00160 4 2PY -0.35529 -0.00011 -0.00002 -0.00001 -0.27294 5 2PZ -0.00005 0.04903 0.06265 -0.14821 -0.00330 6 3S -0.00056 1.58745 0.83395 0.40273 -0.00400 7 3PX -0.00026 0.65997 0.57968 -0.33924 0.00522 8 3PY -0.92471 -0.00031 -0.00006 -0.00001 -0.70277 9 3PZ -0.00011 0.15032 0.13035 -0.36680 -0.00859 10 4XX 0.00000 -0.00699 -0.00100 -0.01941 0.00000 11 4YY 0.00000 -0.00744 0.00716 0.00589 0.00006 12 4ZZ 0.00001 -0.01376 -0.01191 0.00718 -0.00001 13 4XY -0.03186 -0.00001 0.00000 0.00000 -0.01407 14 4XZ 0.00000 0.00469 0.00135 -0.00350 0.00011 15 4YZ -0.00056 0.00000 0.00000 0.00000 -0.00296 16 2 C 1S 0.06599 -0.01557 0.00426 -0.07094 -0.07517 17 2S -0.14893 0.06026 0.01943 0.09759 0.14729 18 2PX -0.06036 -0.12839 0.27967 0.07336 -0.19499 19 2PY -0.12487 0.06536 -0.09509 0.16825 0.03219 20 2PZ -0.04808 0.03733 -0.00598 -0.02270 -0.02845 21 3S -0.39881 0.23683 -0.37766 1.18733 0.93405 22 3PX 0.22038 -0.35752 0.59933 0.25103 -0.97398 23 3PY -0.56399 0.11244 -0.18855 0.59312 0.25163 24 3PZ -0.09662 0.04483 -0.03880 -0.04631 -0.00891 25 4XX 0.01754 0.00225 -0.01362 -0.02337 -0.00657 26 4YY 0.00049 -0.00009 0.01245 0.00854 -0.01770 27 4ZZ -0.00532 -0.00138 0.00382 0.00909 0.00103 28 4XY -0.00271 0.01488 -0.02981 -0.01193 -0.01546 29 4XZ 0.00068 -0.00455 0.00064 0.00513 0.00442 30 4YZ -0.00183 -0.00327 0.00120 0.00265 -0.00049 31 3 C 1S -0.06598 -0.01562 0.00426 -0.07093 0.07524 32 2S 0.14889 0.06037 0.01943 0.09756 -0.14736 33 2PX 0.06043 -0.12835 0.27967 0.07336 0.19514 34 2PY -0.12484 -0.06545 0.09508 -0.16825 0.03254 35 2PZ 0.04805 0.03742 -0.00602 -0.02276 0.02833 36 3S 0.39871 0.23716 -0.37763 1.18723 -0.93716 37 3PX -0.22017 -0.35771 0.59932 0.25112 0.97421 38 3PY -0.56394 -0.11283 0.18852 -0.59308 0.25395 39 3PZ 0.09662 0.04500 -0.03888 -0.04646 0.00933 40 4XX -0.01754 0.00224 -0.01362 -0.02337 0.00659 41 4YY -0.00049 -0.00010 0.01245 0.00854 0.01766 42 4ZZ 0.00533 -0.00138 0.00382 0.00909 -0.00111 43 4XY -0.00271 -0.01488 0.02981 0.01193 -0.01550 44 4XZ -0.00067 -0.00455 0.00064 0.00513 -0.00448 45 4YZ -0.00184 0.00326 -0.00120 -0.00265 -0.00061 46 4 H 1S 0.00002 -0.03915 -0.05000 -0.00413 0.00041 47 2S 0.00045 -1.12956 -0.77738 0.34061 0.01138 48 5 H 1S 0.08703 -0.04406 0.06833 -0.01923 -0.01332 49 2S 0.93423 -0.63974 0.99400 -0.83082 -1.41248 50 6 H 1S -0.08700 -0.04413 0.06832 -0.01922 0.01342 51 2S -0.93389 -0.64044 0.99394 -0.83065 1.41562 52 7 H 1S 0.00002 -0.04919 -0.05518 -0.04815 -0.00046 53 2S 0.00042 -1.22997 -0.79225 -0.35209 -0.01071 54 8 O 1S 0.07018 -0.01566 0.02459 0.07164 0.04080 55 2S -0.12123 0.04175 -0.04657 -0.08817 -0.01780 56 2PX -0.04448 -0.08805 0.14674 0.17205 -0.15684 57 2PY -0.11459 0.03400 -0.05163 -0.11163 -0.02567 58 2PZ -0.08270 -0.01537 -0.02741 -0.00185 -0.04835 59 3S -0.73648 0.18578 -0.26842 -0.95683 -0.72982 60 3PX -0.12040 -0.19510 0.18494 0.35309 -0.15523 61 3PY -0.18970 0.11047 -0.08987 -0.24944 -0.20229 62 3PZ -0.12314 -0.01811 -0.03345 -0.01154 -0.09105 63 4XX 0.03798 0.01428 0.01130 0.02789 0.02319 64 4YY 0.00485 0.00323 0.00609 0.01874 0.02125 65 4ZZ 0.01778 -0.00740 0.00028 0.03758 0.02345 66 4XY -0.00358 0.00414 -0.00440 0.01190 0.00563 67 4XZ -0.00045 0.00162 0.00201 0.00011 0.00109 68 4YZ -0.00365 0.00113 0.00078 -0.00504 -0.00320 69 9 O 1S -0.07017 -0.01570 0.02458 0.07164 -0.04117 70 2S 0.12121 0.04183 -0.04656 -0.08817 0.01820 71 2PX 0.04453 -0.08803 0.14676 0.17207 0.15684 72 2PY -0.11457 -0.03407 0.05162 0.11162 -0.02688 73 2PZ 0.08270 -0.01530 -0.02741 -0.00185 0.04978 74 3S 0.73633 0.18623 -0.26833 -0.95677 0.73543 75 3PX 0.12053 -0.19502 0.18497 0.35311 0.15484 76 3PY -0.18962 -0.11059 0.08984 0.24942 -0.20492 77 3PZ 0.12314 -0.01802 -0.03344 -0.01153 0.09420 78 4XX -0.03799 0.01425 0.01129 0.02789 -0.02327 79 4YY -0.00485 0.00323 0.00609 0.01874 -0.02138 80 4ZZ -0.01777 -0.00741 0.00028 0.03758 -0.02368 81 4XY -0.00358 -0.00414 0.00440 -0.01190 0.00567 82 4XZ 0.00045 0.00162 0.00201 0.00011 -0.00115 83 4YZ -0.00365 -0.00113 -0.00078 0.00504 -0.00304 26 27 28 29 30 V V V V V Eigenvalues -- 0.16676 0.19547 0.32338 0.39145 0.48254 1 1 C 1S 0.04395 -0.12988 0.00000 0.00000 -0.00064 2 2S -0.05767 0.22013 0.00000 0.00001 0.32186 3 2PX 0.21050 -0.25129 -0.00001 0.00000 -0.47178 4 2PY 0.00208 0.00001 -0.07774 0.42903 0.00000 5 2PZ -0.43865 -0.18889 -0.00001 -0.00001 -0.12343 6 3S -0.53247 1.65304 -0.00002 -0.00005 -0.92596 7 3PX 0.68939 -0.92299 0.00000 0.00004 1.27162 8 3PY 0.00537 0.00004 -0.91971 -0.43250 -0.00001 9 3PZ -1.13909 -0.51561 -0.00004 -0.00001 0.28986 10 4XX 0.00026 -0.00421 0.00000 0.00000 0.03371 11 4YY 0.00786 -0.03192 0.00000 0.00000 -0.04308 12 4ZZ -0.00179 0.03278 0.00000 0.00000 -0.00486 13 4XY 0.00011 0.00000 -0.01148 0.02485 0.00000 14 4XZ 0.01398 -0.01364 0.00000 0.00000 0.01023 15 4YZ 0.00002 0.00000 -0.01067 0.00771 0.00000 16 2 C 1S 0.00475 0.03883 0.00363 0.11510 0.01426 17 2S -0.00512 -0.09546 0.01551 -0.09335 0.24417 18 2PX 0.01225 -0.05222 0.19895 -0.25824 -0.30951 19 2PY -0.02331 -0.13715 0.16801 0.15415 -0.34185 20 2PZ -0.00841 -0.00713 -0.03187 0.04297 0.00491 21 3S -0.20747 -0.46105 -1.22330 -3.35199 -0.07723 22 3PX 0.02586 -0.09621 1.04362 -1.39627 0.46444 23 3PY -0.15264 -0.15558 1.79231 2.41871 0.46011 24 3PZ 0.02802 -0.00412 -0.15257 0.13574 0.01735 25 4XX 0.00134 -0.00062 -0.01568 -0.00290 0.02805 26 4YY -0.00233 0.00186 0.01449 0.03295 0.07771 27 4ZZ -0.00503 -0.00133 0.01048 -0.01497 -0.02984 28 4XY 0.00285 0.01802 0.00570 -0.00309 0.00659 29 4XZ -0.00390 0.00268 0.00520 -0.00549 -0.01282 30 4YZ 0.00783 -0.00202 -0.00087 0.00025 -0.00338 31 3 C 1S 0.00363 0.03883 -0.00363 -0.11510 0.01426 32 2S -0.00291 -0.09546 -0.01552 0.09337 0.24416 33 2PX 0.00930 -0.05222 -0.19895 0.25824 -0.30952 34 2PY 0.02282 0.13715 0.16802 0.15415 0.34184 35 2PZ -0.00883 -0.00711 0.03187 -0.04298 0.00493 36 3S -0.19343 -0.46101 1.22329 3.35199 -0.07730 37 3PX 0.01121 -0.09616 -1.04362 1.39629 0.46443 38 3PY 0.14881 0.15561 1.79233 2.41869 -0.46018 39 3PZ 0.02791 -0.00408 0.15248 -0.13601 0.01737 40 4XX 0.00124 -0.00062 0.01568 0.00290 0.02805 41 4YY -0.00260 0.00186 -0.01449 -0.03295 0.07771 42 4ZZ -0.00502 -0.00133 -0.01048 0.01497 -0.02984 43 4XY -0.00261 -0.01802 0.00570 -0.00309 -0.00659 44 4XZ -0.00383 0.00268 -0.00520 0.00550 -0.01283 45 4YZ -0.00782 0.00202 -0.00086 0.00025 0.00337 46 4 H 1S 0.05427 0.05091 0.00000 -0.00001 -0.07307 47 2S 1.51452 0.12222 0.00003 0.00003 -0.08245 48 5 H 1S 0.00628 -0.04801 -0.06667 0.12482 0.17586 49 2S 0.21706 0.34087 -0.10936 -1.25545 -0.00245 50 6 H 1S 0.00608 -0.04801 0.06666 -0.12481 0.17587 51 2S 0.19578 0.34091 0.10938 1.25545 -0.00248 52 7 H 1S -0.06143 0.04980 0.00000 0.00001 -0.05432 53 2S -1.42009 -0.51120 -0.00001 -0.00003 -0.13826 54 8 O 1S -0.02451 0.04057 -0.02913 0.03816 -0.01625 55 2S 0.02599 -0.04267 0.05426 -0.02022 -0.01627 56 2PX 0.00263 -0.22356 -0.27547 0.20544 -0.11932 57 2PY 0.07967 -0.24228 -0.07982 -0.00358 -0.04170 58 2PZ 0.09565 0.01875 -0.01263 0.00964 -0.03063 59 3S 0.36952 -0.61980 0.41875 -0.95412 0.42110 60 3PX -0.02134 -0.40003 -0.70763 0.34699 0.06829 61 3PY 0.17329 -0.51052 -0.16070 -0.36197 0.35037 62 3PZ 0.21143 0.01756 -0.00713 -0.05356 0.00784 63 4XX -0.00516 0.00376 0.00211 0.01202 -0.05255 64 4YY -0.00851 0.01716 -0.01595 -0.00423 0.05951 65 4ZZ -0.01495 0.02668 -0.00538 0.03475 -0.04707 66 4XY -0.00256 0.01062 -0.02251 -0.04126 0.04178 67 4XZ -0.00388 -0.00370 0.00017 -0.00706 0.01115 68 4YZ -0.01046 -0.00287 -0.00045 -0.00745 0.00659 69 9 O 1S -0.02389 0.04057 0.02913 -0.03816 -0.01625 70 2S 0.02572 -0.04267 -0.05426 0.02023 -0.01627 71 2PX 0.00026 -0.22357 0.27547 -0.20544 -0.11931 72 2PY -0.07926 0.24229 -0.07982 -0.00359 0.04171 73 2PZ 0.09491 0.01876 0.01267 -0.00966 -0.03061 74 3S 0.35843 -0.61979 -0.41874 0.95414 0.42108 75 3PX -0.02370 -0.40005 0.70762 -0.34698 0.06829 76 3PY -0.17021 0.51052 -0.16070 -0.36199 -0.35037 77 3PZ 0.21003 0.01757 0.00720 0.05354 0.00783 78 4XX -0.00481 0.00376 -0.00211 -0.01202 -0.05255 79 4YY -0.00819 0.01716 0.01595 0.00423 0.05951 80 4ZZ -0.01460 0.02668 0.00537 -0.03475 -0.04707 81 4XY 0.00248 -0.01062 -0.02251 -0.04126 -0.04178 82 4XZ -0.00386 -0.00370 -0.00017 0.00705 0.01115 83 4YZ 0.01050 0.00287 -0.00046 -0.00745 -0.00659 31 32 33 34 35 V V V V V Eigenvalues -- 0.51831 0.53452 0.54488 0.57948 0.60409 1 1 C 1S -0.01564 -0.02561 0.00000 0.01149 0.00000 2 2S 0.23501 0.24561 -0.00001 -0.00351 0.00000 3 2PX -0.33102 -0.58726 0.00002 -0.06261 -0.00005 4 2PY -0.00001 -0.00001 -0.85089 0.00000 0.09764 5 2PZ -0.27853 -0.07258 -0.00005 -0.10529 0.00007 6 3S -0.41892 -0.43473 0.00001 -0.04679 0.00001 7 3PX 0.76843 1.24346 -0.00003 0.62761 0.00017 8 3PY 0.00001 0.00002 1.46677 -0.00002 -0.21230 9 3PZ 0.67159 0.04433 0.00007 0.43246 -0.00016 10 4XX 0.01684 -0.00273 0.00000 0.04560 0.00000 11 4YY -0.02072 -0.04102 0.00000 0.02253 0.00000 12 4ZZ -0.01698 -0.00740 0.00000 -0.05226 0.00000 13 4XY 0.00000 0.00000 -0.07712 0.00000 -0.03651 14 4XZ -0.03452 0.02965 0.00000 0.00009 0.00002 15 4YZ 0.00000 0.00000 -0.01621 0.00000 0.01927 16 2 C 1S -0.02166 -0.02976 0.06268 -0.01863 -0.04453 17 2S -0.06531 0.02725 -0.11483 -0.66129 -0.27205 18 2PX 0.11943 0.23321 -0.15061 -0.21649 -0.50479 19 2PY 0.16140 0.21953 0.08925 -0.05543 -0.48503 20 2PZ -0.53309 0.39370 -0.10226 0.11498 0.06459 21 3S -0.02293 -0.22349 -1.50980 1.15889 1.36517 22 3PX -0.07852 -0.16793 -0.36996 0.52875 1.37504 23 3PY -0.30575 -0.46618 1.17454 0.21841 0.03724 24 3PZ 0.51450 -0.34923 0.19465 -0.14370 -0.16794 25 4XX -0.03614 -0.03356 0.02606 -0.04322 0.04679 26 4YY -0.01601 -0.00373 0.01366 -0.07700 -0.11095 27 4ZZ 0.01198 0.00756 -0.02345 0.01117 0.01651 28 4XY -0.01301 -0.02343 -0.02181 0.09842 0.01160 29 4XZ -0.00832 0.01224 -0.00443 0.00691 -0.00517 30 4YZ 0.02743 -0.02581 0.00073 -0.01892 -0.00136 31 3 C 1S -0.02166 -0.02976 -0.06267 -0.01863 0.04452 32 2S -0.06532 0.02723 0.11483 -0.66132 0.27197 33 2PX 0.11943 0.23319 0.15060 -0.21655 0.50477 34 2PY -0.16142 -0.21950 0.08926 0.05548 -0.48504 35 2PZ -0.53306 0.39374 0.10230 0.11493 -0.06460 36 3S -0.02293 -0.22325 1.50982 1.15897 -1.36504 37 3PX -0.07852 -0.16774 0.36999 0.52888 -1.37497 38 3PY 0.30576 0.46625 1.17451 -0.21847 0.03725 39 3PZ 0.51446 -0.34928 -0.19482 -0.14368 0.16806 40 4XX -0.03614 -0.03356 -0.02605 -0.04321 -0.04680 41 4YY -0.01602 -0.00373 -0.01366 -0.07701 0.11094 42 4ZZ 0.01199 0.00756 0.02345 0.01116 -0.01651 43 4XY 0.01301 0.02343 -0.02181 -0.09842 0.01158 44 4XZ -0.00831 0.01225 0.00445 0.00691 0.00517 45 4YZ -0.02743 0.02582 0.00074 0.01892 -0.00139 46 4 H 1S -0.23240 -0.02102 -0.00001 -0.29180 0.00002 47 2S -0.22223 -0.07996 0.00000 -0.18436 0.00002 48 5 H 1S -0.09836 -0.09596 0.14549 -0.38766 -0.23147 49 2S 0.12405 0.20580 -0.59552 0.21773 0.35337 50 6 H 1S -0.09837 -0.09596 -0.14548 -0.38767 0.23139 51 2S 0.12406 0.20586 0.59551 0.21774 -0.35331 52 7 H 1S 0.04012 -0.21315 0.00001 -0.04877 -0.00008 53 2S -0.03316 -0.20707 0.00001 -0.13610 -0.00007 54 8 O 1S 0.00203 0.00461 0.01110 0.01126 -0.00727 55 2S -0.13517 -0.22456 -0.12104 -0.00846 0.00796 56 2PX 0.03494 0.02657 0.02653 -0.07469 0.13823 57 2PY -0.13906 -0.22006 -0.27557 0.22178 -0.13010 58 2PZ -0.12806 0.01697 -0.02245 -0.01363 -0.01190 59 3S 0.58074 0.82727 0.43741 -0.37905 0.68249 60 3PX -0.02534 -0.08073 0.29606 0.26881 -0.30321 61 3PY 0.17161 0.21961 0.01553 -0.12323 0.15608 62 3PZ -0.11077 0.09598 0.06108 -0.06102 0.02461 63 4XX 0.00233 -0.02068 0.02933 -0.05155 0.10914 64 4YY 0.00211 -0.00484 -0.00774 -0.00658 -0.01550 65 4ZZ -0.06979 -0.09873 -0.04533 0.03790 -0.04009 66 4XY 0.00667 0.01030 0.06224 0.04291 -0.04051 67 4XZ 0.01808 -0.01573 0.00929 0.01653 -0.01983 68 4YZ 0.00315 0.01343 0.02504 -0.00212 -0.00035 69 9 O 1S 0.00203 0.00461 -0.01110 0.01126 0.00727 70 2S -0.13516 -0.22456 0.12106 -0.00846 -0.00801 71 2PX 0.03494 0.02659 -0.02654 -0.07467 -0.13826 72 2PY 0.13905 0.22007 -0.27559 -0.22176 -0.13011 73 2PZ -0.12805 0.01698 0.02243 -0.01366 0.01194 74 3S 0.58070 0.82738 -0.43750 -0.37896 -0.68243 75 3PX -0.02534 -0.08080 -0.29603 0.26879 0.30323 76 3PY -0.17160 -0.21963 0.01556 0.12321 0.15608 77 3PZ -0.11079 0.09596 -0.06108 -0.06098 -0.02456 78 4XX 0.00232 -0.02067 -0.02933 -0.05155 -0.10916 79 4YY 0.00211 -0.00484 0.00774 -0.00658 0.01549 80 4ZZ -0.06978 -0.09874 0.04534 0.03790 0.04008 81 4XY -0.00667 -0.01029 0.06224 -0.04291 -0.04052 82 4XZ 0.01808 -0.01573 -0.00929 0.01652 0.01982 83 4YZ -0.00314 -0.01343 0.02504 0.00211 -0.00034 36 37 38 39 40 V V V V V Eigenvalues -- 0.62305 0.66850 0.72911 0.80962 0.82775 1 1 C 1S 0.00000 0.01244 0.01707 -0.06201 -0.00004 2 2S 0.00002 -0.02834 0.33362 -0.10147 0.00018 3 2PX -0.00002 0.17838 0.07006 0.32213 0.00008 4 2PY -0.12865 0.00003 0.00001 0.00002 -0.03581 5 2PZ 0.00001 -0.55461 -0.40187 -0.58572 0.00034 6 3S -0.00002 -0.03689 -0.65493 0.42315 -0.00027 7 3PX 0.00004 -0.56326 -0.96816 -0.69127 -0.00033 8 3PY 0.22708 -0.00011 -0.00002 -0.00006 0.12279 9 3PZ -0.00002 1.57646 0.87732 1.28689 -0.00073 10 4XX -0.00001 0.06538 -0.06755 -0.08088 -0.00001 11 4YY 0.00000 -0.03362 0.08789 0.02378 0.00007 12 4ZZ 0.00000 -0.02353 0.06034 -0.02134 -0.00007 13 4XY -0.01036 0.00000 0.00000 0.00000 0.02592 14 4XZ 0.00000 -0.09739 0.01962 0.09827 -0.00007 15 4YZ -0.00185 0.00000 0.00000 0.00001 -0.01104 16 2 C 1S 0.00982 0.01104 0.00213 0.02422 0.00638 17 2S -0.01202 -0.05881 0.26711 0.05689 -0.02351 18 2PX 0.04594 -0.03647 0.31914 0.09876 0.53871 19 2PY 0.04843 0.05444 -0.25702 -0.03370 -0.66512 20 2PZ 0.74237 0.23590 0.04033 -0.00928 -0.01596 21 3S -0.08337 -0.08200 0.22417 -0.04733 -2.15667 22 3PX -0.06775 0.04001 -0.84133 -0.18127 -2.66180 23 3PY 0.02543 -0.17196 0.90836 0.03826 3.01710 24 3PZ -1.24619 -0.33732 -0.06378 -0.04385 0.15453 25 4XX 0.01302 0.02643 -0.05718 0.08162 0.01621 26 4YY 0.01231 -0.01605 0.05882 0.00083 -0.14545 27 4ZZ -0.01091 -0.00439 -0.00054 -0.03215 0.01311 28 4XY -0.00165 -0.05773 0.03937 -0.00012 -0.02249 29 4XZ 0.02051 0.04078 0.02693 0.01822 0.00104 30 4YZ 0.01601 -0.04506 -0.01879 -0.01531 0.00261 31 3 C 1S -0.00982 0.01107 0.00214 0.02422 -0.00636 32 2S 0.01208 -0.05883 0.26708 0.05688 0.02397 33 2PX -0.04592 -0.03641 0.31912 0.09887 -0.53846 34 2PY 0.04840 -0.05464 0.25694 0.03384 -0.66505 35 2PZ -0.74238 0.23584 0.04034 -0.00929 0.01602 36 3S 0.08329 -0.08196 0.22440 -0.04784 2.15617 37 3PX 0.06765 0.04000 -0.84110 -0.18185 2.66129 38 3PY 0.02548 0.17227 -0.90808 -0.03894 3.01693 39 3PZ 1.24621 -0.33725 -0.06379 -0.04380 -0.15484 40 4XX -0.01303 0.02643 -0.05718 0.08163 -0.01614 41 4YY -0.01230 -0.01599 0.05884 0.00080 0.14551 42 4ZZ 0.01091 -0.00442 -0.00055 -0.03215 -0.01316 43 4XY -0.00164 0.05775 -0.03937 0.00013 -0.02252 44 4XZ -0.02051 0.04077 0.02693 0.01821 -0.00103 45 4YZ 0.01601 0.04506 0.01878 0.01531 0.00262 46 4 H 1S 0.00000 -0.23532 0.34949 -0.06140 -0.00057 47 2S 0.00000 -0.48704 -0.35660 -0.86789 0.00104 48 5 H 1S 0.04470 0.22982 -0.30890 0.18326 0.21950 49 2S -0.03808 -0.09436 -0.54164 -0.23628 -2.23705 50 6 H 1S -0.04470 0.22996 -0.30885 0.18331 -0.21949 51 2S 0.03805 -0.09434 -0.54150 -0.23678 2.23687 52 7 H 1S -0.00001 0.48509 0.06666 -0.82471 -0.00006 53 2S -0.00001 0.46316 1.10416 1.39558 -0.00016 54 8 O 1S 0.00045 -0.00553 -0.00062 0.00611 0.00630 55 2S -0.01766 0.11120 0.09498 -0.21524 0.08122 56 2PX 0.01067 0.03802 0.17182 -0.28394 -0.03113 57 2PY -0.04438 -0.07617 0.12595 0.09307 0.03202 58 2PZ -0.07283 -0.20561 -0.09515 0.01270 -0.00611 59 3S 0.11346 -0.16461 0.03096 0.20866 -0.82573 60 3PX 0.00253 0.01928 -0.12697 0.27286 0.19817 61 3PY 0.02965 0.00252 0.11155 -0.19193 -0.29077 62 3PZ -0.10300 -0.04288 -0.01598 -0.16170 -0.02858 63 4XX 0.01095 0.00936 0.09949 -0.04772 0.01776 64 4YY 0.00131 0.04607 0.00451 -0.08992 -0.02459 65 4ZZ -0.01342 0.03995 -0.01034 -0.06863 0.05152 66 4XY 0.00431 -0.01618 0.03796 -0.00457 0.06476 67 4XZ 0.03191 0.00100 -0.02228 -0.02129 0.00480 68 4YZ -0.02866 0.02663 0.00156 -0.02745 -0.00675 69 9 O 1S -0.00045 -0.00553 -0.00062 0.00611 -0.00630 70 2S 0.01764 0.11114 0.09495 -0.21524 -0.08151 71 2PX -0.01066 0.03803 0.17184 -0.28393 0.03088 72 2PY -0.04434 0.07617 -0.12595 -0.09306 0.03182 73 2PZ 0.07284 -0.20562 -0.09510 0.01268 0.00585 74 3S -0.11329 -0.16450 0.03108 0.20852 0.82621 75 3PX -0.00259 0.01932 -0.12700 0.27290 -0.19802 76 3PY 0.02959 -0.00255 -0.11157 0.19199 -0.29052 77 3PZ 0.10302 -0.04287 -0.01601 -0.16167 0.02890 78 4XX -0.01093 0.00933 0.09949 -0.04772 -0.01777 79 4YY -0.00132 0.04606 0.00450 -0.08993 0.02444 80 4ZZ 0.01340 0.03994 -0.01035 -0.06862 -0.05160 81 4XY 0.00431 0.01618 -0.03796 0.00456 0.06476 82 4XZ -0.03191 0.00100 -0.02227 -0.02129 -0.00477 83 4YZ -0.02866 -0.02664 -0.00155 0.02745 -0.00682 41 42 43 44 45 V V V V V Eigenvalues -- 0.83526 0.86856 0.89867 0.95836 1.00788 1 1 C 1S -0.04656 -0.00619 -0.00240 0.00000 0.00000 2 2S 0.32632 -0.04901 -1.18588 -0.00001 -0.00003 3 2PX 0.09200 -0.06202 -0.52376 -0.00002 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.16486 -0.19205 5 2PZ 0.52959 0.11787 -0.06371 0.00000 0.00001 6 3S -0.54402 -0.02053 3.12505 0.00006 0.00001 7 3PX -0.51719 0.29414 0.39764 0.00001 0.00008 8 3PY -0.00002 0.00000 0.00001 0.47451 0.71500 9 3PZ -1.02045 -0.16598 -0.00698 -0.00003 -0.00007 10 4XX -0.00218 0.04753 -0.01899 -0.00001 0.00000 11 4YY 0.09578 -0.04681 -0.07206 0.00000 -0.00001 12 4ZZ -0.09589 -0.03158 0.00154 0.00001 0.00000 13 4XY -0.00002 0.00000 0.00000 0.01284 0.02667 14 4XZ -0.12423 0.01810 -0.04206 0.00000 0.00001 15 4YZ 0.00002 0.00000 0.00000 0.09125 -0.05662 16 2 C 1S 0.01309 0.01224 0.01304 -0.00907 -0.01396 17 2S 0.27797 -0.79710 0.15306 0.00097 -0.60672 18 2PX 0.21682 0.37058 0.14211 -0.05914 0.04413 19 2PY -0.09360 -0.39287 -0.02338 -0.05581 0.10581 20 2PZ 0.04878 -0.02877 -0.02366 0.07500 -0.00378 21 3S -0.20314 1.85978 -0.16687 -0.85761 0.79974 22 3PX -0.49004 -0.88898 -0.26491 -0.48995 -1.55454 23 3PY 0.25334 1.04602 0.00001 0.64258 0.48457 24 3PZ -0.07000 0.09475 0.00834 -0.35734 0.26796 25 4XX 0.03327 -0.01788 0.08194 -0.08029 -0.15181 26 4YY 0.04114 -0.03565 0.01152 -0.02051 -0.01034 27 4ZZ -0.03494 -0.06105 -0.03966 0.03288 0.02182 28 4XY 0.01085 -0.12537 -0.00898 -0.00181 0.06600 29 4XZ -0.00286 -0.01863 0.00278 0.01112 0.00871 30 4YZ -0.01605 0.01776 -0.00465 -0.00948 0.00113 31 3 C 1S 0.01310 0.01224 0.01304 0.00907 0.01396 32 2S 0.27788 -0.79706 0.15305 -0.00093 0.60664 33 2PX 0.21757 0.37051 0.14211 0.05916 -0.04415 34 2PY 0.09448 0.39279 0.02340 -0.05580 0.10581 35 2PZ 0.04877 -0.02877 -0.02368 -0.07503 0.00373 36 3S -0.20565 1.85982 -0.16685 0.85763 -0.79961 37 3PX -0.49344 -0.88876 -0.26488 0.48991 1.55460 38 3PY -0.25717 -1.04575 -0.00004 0.64251 0.48456 39 3PZ -0.06981 0.09477 0.00838 0.35730 -0.26798 40 4XX 0.03329 -0.01789 0.08194 0.08028 0.15181 41 4YY 0.04095 -0.03564 0.01152 0.02052 0.01033 42 4ZZ -0.03494 -0.06104 -0.03967 -0.03288 -0.02182 43 4XY -0.01081 0.12536 0.00899 -0.00182 0.06600 44 4XZ -0.00286 -0.01863 0.00278 -0.01113 -0.00870 45 4YZ 0.01604 -0.01776 0.00464 -0.00948 0.00113 46 4 H 1S -0.84939 -0.02163 0.31580 0.00001 0.00002 47 2S 1.61009 0.08926 -1.03268 0.00000 0.00000 48 5 H 1S 0.00587 0.37400 0.04527 -0.15408 -0.51204 49 2S -0.28722 -1.73090 -0.17004 -0.17924 -0.70120 50 6 H 1S 0.00625 0.37392 0.04531 0.15408 0.51205 51 2S -0.29021 -1.73063 -0.17009 0.17919 0.70118 52 7 H 1S 0.07913 0.00707 0.46464 0.00001 -0.00003 53 2S -0.27837 -0.21454 -1.34164 -0.00004 -0.00005 54 8 O 1S 0.00460 -0.01278 0.00274 0.00394 0.00793 55 2S -0.17591 -0.04165 -0.23755 -0.25496 -0.24668 56 2PX -0.11751 0.01920 -0.09135 -0.18318 -0.14078 57 2PY 0.11827 -0.08879 0.31072 0.15187 0.17686 58 2PZ -0.21238 0.06268 -0.06233 0.55918 -0.28189 59 3S 0.34591 0.24570 0.15613 0.35623 0.20309 60 3PX 0.04937 -0.01708 -0.04058 0.42636 0.49642 61 3PY -0.11856 0.37837 -0.51211 -0.32392 -0.41378 62 3PZ 0.28574 -0.03680 0.03522 -0.72624 0.36291 63 4XX -0.00265 -0.06612 -0.09747 -0.09477 -0.12032 64 4YY -0.09376 0.04868 -0.07636 -0.06221 -0.00451 65 4ZZ -0.05511 -0.02307 -0.07962 -0.09159 -0.08557 66 4XY -0.00002 -0.02522 -0.06127 -0.00182 -0.05282 67 4XZ 0.02713 0.00979 -0.01259 -0.04123 0.02007 68 4YZ 0.05171 -0.00017 0.00554 0.01396 0.01043 69 9 O 1S 0.00461 -0.01278 0.00274 -0.00394 -0.00793 70 2S -0.17582 -0.04165 -0.23756 0.25500 0.24671 71 2PX -0.11752 0.01919 -0.09134 0.18320 0.14076 72 2PY -0.11832 0.08880 -0.31072 0.15189 0.17689 73 2PZ -0.21237 0.06267 -0.06232 -0.55915 0.28189 74 3S 0.34491 0.24572 0.15616 -0.35630 -0.20317 75 3PX 0.04956 -0.01706 -0.04060 -0.42640 -0.49638 76 3PY 0.11891 -0.37838 0.51211 -0.32394 -0.41383 77 3PZ 0.28570 -0.03679 0.03522 0.72618 -0.36292 78 4XX -0.00263 -0.06612 -0.09746 0.09479 0.12032 79 4YY -0.09379 0.04869 -0.07637 0.06221 0.00452 80 4ZZ -0.05505 -0.02307 -0.07963 0.09160 0.08558 81 4XY -0.00007 0.02523 0.06127 -0.00182 -0.05282 82 4XZ 0.02715 0.00979 -0.01258 0.04123 -0.02008 83 4YZ -0.05170 0.00018 -0.00554 0.01396 0.01043 46 47 48 49 50 V V V V V Eigenvalues -- 1.03507 1.05604 1.05997 1.15682 1.21372 1 1 C 1S -0.00001 0.02222 -0.00005 0.04039 -0.09172 2 2S -0.00011 0.41608 -0.00100 0.62586 -1.42083 3 2PX 0.00001 0.00129 0.00001 0.14590 0.16257 4 2PY 0.11144 -0.00025 -0.12307 -0.00001 0.00002 5 2PZ 0.00004 -0.13178 0.00028 0.04626 -0.06790 6 3S 0.00008 -0.48125 0.00117 -1.15719 3.73542 7 3PX 0.00007 -0.40938 0.00088 0.01114 -0.29589 8 3PY -0.69094 -0.00052 -0.07265 0.00014 0.00005 9 3PZ -0.00029 0.87920 -0.00197 -0.52932 0.37556 10 4XX -0.00004 0.11667 -0.00028 0.28527 -0.02406 11 4YY -0.00004 0.09804 -0.00023 -0.05245 -0.03384 12 4ZZ 0.00004 -0.08974 0.00021 -0.06009 -0.08498 13 4XY -0.02522 0.00026 0.11012 -0.00001 -0.00002 14 4XZ 0.00004 -0.08321 0.00019 0.19647 0.01575 15 4YZ 0.08608 0.00014 0.04291 -0.00001 0.00004 16 2 C 1S -0.02462 0.00486 -0.00675 -0.00766 0.01570 17 2S -1.31160 0.17665 -0.02578 -0.00237 0.28738 18 2PX 0.17751 0.05503 -0.17512 -0.12022 -0.11222 19 2PY 0.22781 0.03422 -0.17558 0.08871 -0.11100 20 2PZ -0.01936 0.00007 -0.00378 0.00561 0.00190 21 3S 5.99902 -0.45891 0.43523 -0.79948 -0.96802 22 3PX 0.79525 -0.09849 2.15028 -0.06956 -0.85307 23 3PY -2.68252 -0.23580 -0.10709 -0.63678 0.24646 24 3PZ -0.15084 0.13031 -0.08184 0.00398 0.07047 25 4XX -0.07004 0.01715 0.00762 0.02457 -0.03693 26 4YY 0.04299 0.01445 -0.00105 0.00195 0.08576 27 4ZZ -0.06383 -0.01339 0.00168 -0.03827 -0.08018 28 4XY -0.01302 -0.03558 -0.04306 -0.12564 -0.05925 29 4XZ 0.00945 -0.06338 0.00806 0.01510 0.04018 30 4YZ -0.00370 -0.10420 0.00416 0.09739 -0.04656 31 3 C 1S 0.02462 0.00492 0.00672 -0.00766 0.01571 32 2S 1.31152 0.17794 0.02500 -0.00249 0.28738 33 2PX -0.17755 0.05571 0.17487 -0.12021 -0.11223 34 2PY 0.22784 -0.03485 -0.17542 -0.08875 0.11099 35 2PZ 0.01938 0.00010 0.00381 0.00560 0.00190 36 3S -5.99881 -0.46631 -0.43315 -0.79883 -0.96804 37 3PX -0.79523 -0.10911 -2.14984 -0.06944 -0.85293 38 3PY -2.68265 0.23297 -0.10820 0.63709 -0.24666 39 3PZ 0.15095 0.13082 0.08124 0.00406 0.07047 40 4XX 0.07002 0.01717 -0.00770 0.02458 -0.03690 41 4YY -0.04300 0.01444 0.00099 0.00194 0.08576 42 4ZZ 0.06384 -0.01335 -0.00162 -0.03827 -0.08020 43 4XY -0.01304 0.03538 -0.04322 0.12563 0.05924 44 4XZ -0.00943 -0.06342 -0.00778 0.01510 0.04023 45 4YZ -0.00375 0.10421 0.00370 -0.09740 0.04653 46 4 H 1S 0.00006 -0.18385 0.00041 0.09924 -0.44998 47 2S -0.00001 0.03558 -0.00010 0.47261 -0.71018 48 5 H 1S 0.27434 0.06112 0.50957 0.05680 -0.18627 49 2S -0.03413 0.07872 0.50827 0.25275 -0.19424 50 6 H 1S -0.27439 0.05857 -0.50987 0.05680 -0.18629 51 2S 0.03409 0.07640 -0.50863 0.25280 -0.19424 52 7 H 1S -0.00005 0.18608 -0.00042 -0.17152 -0.31210 53 2S -0.00008 0.45217 -0.00101 0.31455 -0.36619 54 8 O 1S 0.00311 -0.00190 -0.01064 -0.02776 -0.01718 55 2S 0.26571 -0.15216 -0.22724 -0.39495 -0.31027 56 2PX 0.11105 0.11004 0.03479 0.29697 0.34842 57 2PY -0.03037 0.17894 0.45286 0.25683 -0.18137 58 2PZ 0.13999 0.52038 -0.13406 -0.18065 0.03745 59 3S -0.02133 0.43855 1.23162 1.23989 0.58264 60 3PX -0.55760 -0.22544 -0.43915 -0.69289 -1.17489 61 3PY 0.24682 -0.30861 -0.60782 -0.37645 0.26363 62 3PZ -0.17304 -0.85685 0.22144 0.38870 -0.12090 63 4XX 0.16137 -0.04648 -0.03777 -0.25147 -0.10906 64 4YY 0.11601 -0.02830 -0.00760 0.06303 -0.14869 65 4ZZ -0.02476 -0.07966 -0.17383 -0.19447 0.01693 66 4XY -0.02918 -0.00645 -0.00604 -0.03404 0.00030 67 4XZ -0.03435 0.06858 -0.00476 -0.04735 -0.00226 68 4YZ -0.01143 0.09677 -0.01136 -0.05857 -0.01757 69 9 O 1S -0.00311 -0.00186 0.01065 -0.02775 -0.01719 70 2S -0.26565 -0.15130 0.22792 -0.39487 -0.31033 71 2PX -0.11111 0.10972 -0.03531 0.29704 0.34851 72 2PY -0.03026 -0.17683 0.45369 -0.25682 0.18134 73 2PZ -0.14050 0.52092 0.13160 -0.18065 0.03749 74 3S 0.02116 0.43283 -1.23362 1.23971 0.58281 75 3PX 0.55772 -0.22279 0.44020 -0.69309 -1.17512 76 3PY 0.24663 0.30595 -0.60925 0.37644 -0.26355 77 3PZ 0.17385 -0.85776 -0.21734 0.38868 -0.12098 78 4XX -0.16136 -0.04644 0.03798 -0.25143 -0.10909 79 4YY -0.11599 -0.02835 0.00772 0.06305 -0.14871 80 4ZZ 0.02480 -0.07882 0.17420 -0.19446 0.01692 81 4XY -0.02918 0.00639 -0.00607 0.03403 -0.00029 82 4XZ 0.03430 0.06863 0.00445 -0.04736 -0.00220 83 4YZ -0.01134 -0.09683 -0.01090 0.05859 0.01754 51 52 53 54 55 V V V V V Eigenvalues -- 1.28006 1.39206 1.43913 1.46329 1.51880 1 1 C 1S 0.00001 -0.00454 -0.01007 0.00001 -0.02039 2 2S 0.00015 0.02009 -0.16234 0.00012 -0.26077 3 2PX -0.00001 -0.03317 -0.16472 0.00006 -0.26823 4 2PY 0.16286 -0.00003 -0.00002 -0.07787 -0.00002 5 2PZ 0.00000 0.03205 0.12400 0.00001 -0.07048 6 3S -0.00045 0.15944 1.47375 -0.00069 2.29831 7 3PX 0.00003 0.06354 0.01988 0.00003 -0.05106 8 3PY 1.08495 -0.00018 -0.00002 -0.55088 -0.00008 9 3PZ 0.00009 0.09386 -1.00939 0.00003 -0.19159 10 4XX 0.00001 0.16239 -0.00255 0.00008 -0.31772 11 4YY -0.00002 -0.09022 0.09179 -0.00011 0.34261 12 4ZZ 0.00001 -0.05588 -0.04997 0.00002 0.01254 13 4XY -0.21960 0.00002 0.00000 -0.00620 -0.00001 14 4XZ -0.00001 -0.07581 0.07810 0.00002 -0.06138 15 4YZ 0.23649 0.00000 0.00008 0.49617 0.00015 16 2 C 1S -0.01058 -0.00033 -0.00462 0.01263 0.00039 17 2S 0.05968 0.01948 -0.13518 0.07544 -0.13928 18 2PX -0.03012 0.04609 0.00919 0.06306 0.04113 19 2PY -0.05019 -0.00980 0.06425 0.08092 0.09871 20 2PZ 0.01573 -0.03583 -0.16757 0.04528 0.06277 21 3S -0.22564 0.22472 -0.06437 -0.52015 -0.74087 22 3PX -0.34503 0.03451 0.31310 0.02103 0.32741 23 3PY -1.08778 0.14467 -0.45234 1.14135 -1.02487 24 3PZ 0.27593 0.06260 0.01621 0.06977 -0.01917 25 4XX -0.08834 0.08799 -0.02970 0.02649 -0.19321 26 4YY 0.01145 -0.00063 -0.00880 -0.02768 0.02972 27 4ZZ 0.02588 -0.07692 0.02429 0.02650 0.10714 28 4XY -0.08649 0.04456 -0.01912 0.01547 0.10476 29 4XZ -0.05673 0.40333 0.23581 -0.21884 -0.01097 30 4YZ -0.01462 0.16941 -0.48251 -0.04475 0.24207 31 3 C 1S 0.01057 -0.00033 -0.00463 -0.01263 0.00039 32 2S -0.05976 0.01951 -0.13536 -0.07545 -0.13929 33 2PX 0.03015 0.04612 0.00919 -0.06307 0.04110 34 2PY -0.05022 0.00983 -0.06422 0.08094 -0.09868 35 2PZ -0.01572 -0.03582 -0.16757 -0.04528 0.06279 36 3S 0.22595 0.22474 -0.06300 0.52058 -0.74080 37 3PX 0.34522 0.03440 0.31373 -0.02106 0.32737 38 3PY -1.08780 -0.14479 0.45303 1.14096 1.02529 39 3PZ -0.27592 0.06262 0.01612 -0.06983 -0.01920 40 4XX 0.08837 0.08805 -0.02970 -0.02638 -0.19323 41 4YY -0.01146 -0.00065 -0.00872 0.02767 0.02970 42 4ZZ -0.02587 -0.07694 0.02423 -0.02657 0.10718 43 4XY -0.08652 -0.04455 0.01914 0.01547 -0.10475 44 4XZ 0.05671 0.40328 0.23580 0.21883 -0.01095 45 4YZ -0.01465 -0.16941 0.48252 -0.04478 -0.24206 46 4 H 1S 0.00003 -0.07492 0.03631 0.00004 -0.10269 47 2S 0.00005 0.03913 0.23492 0.00008 -0.29849 48 5 H 1S 0.21698 -0.03459 0.19164 -0.19578 0.49918 49 2S 0.23416 -0.06256 0.20136 -0.27042 0.40989 50 6 H 1S -0.21696 -0.03465 0.19172 0.19560 0.49925 51 2S -0.23414 -0.06265 0.20156 0.27027 0.41000 52 7 H 1S 0.00006 -0.04628 -0.21067 0.00004 -0.14224 53 2S 0.00007 -0.11734 -0.56246 0.00011 -0.37833 54 8 O 1S 0.00216 0.00968 0.03158 -0.00643 0.02954 55 2S 0.15525 0.14427 0.40917 -0.22727 0.27740 56 2PX -0.50655 -0.02458 0.07305 0.24427 0.17689 57 2PY -0.07412 -0.00599 0.12585 0.00389 0.19828 58 2PZ -0.12590 0.10088 -0.09978 -0.05508 -0.01448 59 3S -0.29796 -0.38063 -1.30075 0.39337 -1.00177 60 3PX 1.49488 0.13738 -0.32077 -0.85125 -0.82562 61 3PY 0.36547 -0.01770 -0.61716 -0.16831 -0.84098 62 3PZ 0.28810 -0.33065 0.25672 0.11764 -0.03394 63 4XX 0.13313 -0.00597 0.17234 -0.12260 0.20541 64 4YY -0.00982 0.05297 0.11321 -0.01388 -0.11352 65 4ZZ -0.01605 0.07677 0.06322 -0.02339 0.16991 66 4XY -0.01852 0.00359 0.07690 0.13739 0.22592 67 4XZ -0.14104 -0.31057 -0.00446 -0.32114 -0.00405 68 4YZ -0.11280 0.22111 0.04670 -0.15924 0.00408 69 9 O 1S -0.00215 0.00966 0.03156 0.00641 0.02954 70 2S -0.15518 0.14398 0.40896 0.22716 0.27752 71 2PX 0.50646 -0.02460 0.07304 -0.24437 0.17680 72 2PY -0.07415 0.00606 -0.12581 0.00397 -0.19828 73 2PZ 0.12596 0.10086 -0.09977 0.05507 -0.01445 74 3S 0.29781 -0.37991 -1.29995 -0.39298 -1.00203 75 3PX -1.49453 0.13752 -0.32085 0.85173 -0.82527 76 3PY 0.36549 0.01748 0.61695 -0.16867 0.84093 77 3PZ -0.28826 -0.33058 0.25670 -0.11758 -0.03405 78 4XX -0.13313 -0.00603 0.17224 0.12249 0.20547 79 4YY 0.00987 0.05284 0.11315 0.01396 -0.11353 80 4ZZ 0.01605 0.07672 0.06320 0.02332 0.16994 81 4XY -0.01852 -0.00357 -0.07684 0.13748 -0.22589 82 4XZ 0.14103 -0.31061 -0.00443 0.32112 -0.00398 83 4YZ -0.11282 -0.22110 -0.04678 -0.15923 -0.00427 56 57 58 59 60 V V V V V Eigenvalues -- 1.57007 1.68343 1.71901 1.85574 1.91189 1 1 C 1S 0.00000 -0.00001 -0.06663 -0.01241 0.00001 2 2S -0.00001 -0.00019 -0.94359 -0.17164 0.00010 3 2PX 0.00005 -0.00001 -0.03342 -0.02496 0.00001 4 2PY -0.04084 -0.28420 0.00006 0.00002 0.02127 5 2PZ 0.00000 0.00001 -0.04362 -0.05504 -0.00001 6 3S -0.00027 0.00070 3.76067 0.70951 -0.00046 7 3PX -0.00001 -0.00016 -1.08695 0.15143 0.00013 8 3PY 0.04052 -0.62013 0.00014 0.00004 -0.23239 9 3PZ 0.00005 -0.00018 -0.16852 -0.69259 -0.00010 10 4XX 0.00003 0.00003 0.19705 -0.22175 -0.00003 11 4YY -0.00005 0.00000 0.09667 0.26172 0.00009 12 4ZZ 0.00002 -0.00003 -0.27123 -0.03821 -0.00007 13 4XY -0.10290 0.11299 -0.00003 0.00001 0.23924 14 4XZ 0.00000 0.00003 0.04473 -0.25989 -0.00004 15 4YZ 0.27415 0.17637 -0.00004 0.00003 -0.03257 16 2 C 1S 0.00759 0.03257 -0.00405 0.00821 -0.01198 17 2S 0.11181 0.58214 -0.00085 0.18019 -0.09975 18 2PX 0.02262 -0.01299 0.04469 -0.14844 -0.06772 19 2PY 0.02626 -0.05374 0.05067 -0.06087 -0.27687 20 2PZ -0.10790 0.01039 0.05430 0.00901 0.00832 21 3S -0.90809 -5.02309 0.46773 -0.26023 1.82449 22 3PX -0.48484 -2.84061 0.12478 -0.25570 0.95738 23 3PY 0.76688 2.47461 0.20068 0.13520 -1.35462 24 3PZ 0.14792 0.18699 -0.08765 0.03152 -0.00554 25 4XX 0.08345 -0.02429 0.12807 0.02449 -0.05774 26 4YY -0.01360 -0.01808 0.03263 -0.13639 0.07953 27 4ZZ -0.07282 -0.04724 -0.19649 0.18841 -0.01676 28 4XY 0.01249 0.07978 0.00689 -0.49817 0.21224 29 4XZ 0.36083 -0.02034 -0.16424 0.02963 0.03151 30 4YZ -0.02506 0.02396 0.11876 0.07277 -0.09608 31 3 C 1S -0.00759 -0.03257 -0.00404 0.00822 0.01197 32 2S -0.11172 -0.58212 -0.00055 0.18023 0.09954 33 2PX -0.02266 0.01299 0.04469 -0.14845 0.06761 34 2PY 0.02630 -0.05375 -0.05065 0.06087 -0.27689 35 2PZ 0.10791 -0.01035 0.05431 0.00899 -0.00833 36 3S 0.90820 5.02327 0.46513 -0.26070 -1.82438 37 3PX 0.48462 2.84063 0.12335 -0.25596 -0.95718 38 3PY 0.76654 2.47449 -0.20199 -0.13547 -1.35452 39 3PZ -0.14797 -0.18732 -0.08759 0.03159 0.00568 40 4XX -0.08345 0.02432 0.12806 0.02452 0.05791 41 4YY 0.01360 0.01807 0.03260 -0.13641 -0.07955 42 4ZZ 0.07283 0.04722 -0.19649 0.18839 0.01659 43 4XY 0.01258 0.07982 -0.00693 0.49817 0.21220 44 4XZ -0.36086 0.02014 -0.16427 0.02968 -0.03146 45 4YZ -0.02508 0.02383 -0.11875 -0.07275 -0.09599 46 4 H 1S 0.00001 -0.00002 -0.19029 0.23519 0.00014 47 2S 0.00002 -0.00003 -0.35497 0.11575 0.00006 48 5 H 1S -0.13785 -0.24086 -0.14368 -0.36667 0.36136 49 2S -0.26970 -1.01038 -0.07526 0.04136 0.41902 50 6 H 1S 0.13765 0.24077 -0.14381 -0.36670 -0.36137 51 2S 0.26956 1.01035 -0.07578 0.04125 -0.41892 52 7 H 1S 0.00002 -0.00007 -0.25125 -0.30931 0.00002 53 2S 0.00006 -0.00010 -0.24833 -0.29917 0.00000 54 8 O 1S 0.00098 0.07904 0.06273 -0.01540 0.00644 55 2S -0.02147 1.16007 0.84767 0.12159 -0.21317 56 2PX 0.05586 -0.01109 0.03373 -0.09580 -0.09431 57 2PY 0.03113 0.14490 0.02630 0.04412 -0.26435 58 2PZ 0.03009 0.02192 0.00004 -0.06458 0.01020 59 3S -0.11848 -4.00490 -2.91968 0.01023 0.53425 60 3PX -0.07147 0.47489 -0.12770 -0.32471 -0.05880 61 3PY -0.12358 -1.02292 -0.83325 -0.05061 0.49774 62 3PZ 0.11652 -0.17829 -0.11159 0.20961 -0.01586 63 4XX 0.06191 0.29941 0.34964 -0.08138 -0.45565 64 4YY 0.01000 0.56768 0.42999 0.03668 0.44769 65 4ZZ -0.07531 -0.02761 -0.20446 0.05645 -0.02222 66 4XY 0.01960 -0.02705 -0.05181 -0.00020 -0.24836 67 4XZ 0.22917 -0.00998 0.01727 0.14019 -0.05754 68 4YZ -0.41580 0.09870 0.05892 0.26342 -0.13082 69 9 O 1S -0.00099 -0.07902 0.06277 -0.01540 -0.00644 70 2S 0.02133 -1.15975 0.84820 0.12170 0.21294 71 2PX -0.05591 0.01110 0.03371 -0.09580 0.09436 72 2PY 0.03120 0.14489 -0.02637 -0.04414 -0.26428 73 2PZ -0.03007 -0.02191 0.00005 -0.06458 -0.01025 74 3S 0.11897 4.00384 -2.92154 0.00988 -0.53382 75 3PX 0.07163 -0.47497 -0.12744 -0.32467 0.05882 76 3PY -0.12389 -1.02264 0.83374 0.05071 0.49758 77 3PZ -0.11652 0.17821 -0.11163 0.20957 0.01597 78 4XX -0.06196 -0.29929 0.34978 -0.08136 0.45571 79 4YY -0.00996 -0.56750 0.43025 0.03674 -0.44776 80 4ZZ 0.07520 0.02752 -0.20448 0.05643 0.02213 81 4XY 0.01969 -0.02700 0.05181 0.00021 -0.24838 82 4XZ -0.22916 0.01007 0.01727 0.14023 0.05761 83 4YZ -0.41579 0.09871 -0.05891 -0.26338 -0.13093 61 62 63 64 65 V V V V V Eigenvalues -- 1.93820 1.97945 1.99533 2.06886 2.13751 1 1 C 1S -0.05138 0.00000 -0.04096 -0.02586 -0.03688 2 2S -0.46171 0.00002 -0.06008 0.10512 -0.46742 3 2PX -0.00877 0.00000 -0.09174 -0.19645 -0.01087 4 2PY 0.00004 0.37629 0.00004 -0.00001 0.00001 5 2PZ 0.01419 0.00002 -0.11692 0.05429 -0.01400 6 3S 1.86785 -0.00014 1.25702 0.89515 1.41966 7 3PX -0.76633 0.00001 0.10126 0.06430 -0.91039 8 3PY -0.00008 -0.16782 0.00002 -0.00002 0.00001 9 3PZ 0.66304 0.00011 -0.73632 0.64440 -0.00897 10 4XX 0.14814 -0.00004 0.25009 -0.52553 0.19727 11 4YY -0.32303 0.00004 -0.42270 -0.01295 0.26005 12 4ZZ 0.18251 0.00000 0.22498 0.57125 -0.46415 13 4XY 0.00008 0.70066 0.00007 -0.00005 -0.00004 14 4XZ 0.23819 0.00004 -0.35065 0.14259 0.50070 15 4YZ -0.00002 0.16080 0.00000 0.00001 0.00004 16 2 C 1S 0.01732 0.00285 0.01069 0.00564 0.04005 17 2S 0.40111 -0.17007 0.13578 0.15489 0.40952 18 2PX 0.21618 -0.07201 0.15263 -0.01166 0.14660 19 2PY 0.05448 0.14217 -0.10513 -0.16880 -0.22036 20 2PZ 0.01151 -0.01481 -0.02066 0.01986 0.03542 21 3S -0.17737 0.10594 -0.06461 -0.02811 -0.41632 22 3PX -0.45285 0.03018 -0.02221 0.07539 -0.40056 23 3PY 0.18640 -0.05964 0.11306 0.18621 0.43005 24 3PZ -0.01543 0.01217 -0.05322 0.00465 0.06360 25 4XX -0.43908 0.11893 -0.00418 0.38097 0.06711 26 4YY 0.14118 -0.12185 -0.17409 -0.37647 -0.31483 27 4ZZ 0.28442 -0.03489 0.24156 0.07107 0.38898 28 4XY -0.13991 -0.07772 0.26364 -0.05298 0.18388 29 4XZ 0.02230 0.05995 -0.17857 0.03782 0.22691 30 4YZ 0.03477 0.10347 -0.04301 0.00866 0.10162 31 3 C 1S 0.01733 -0.00285 0.01069 0.00565 0.04007 32 2S 0.40122 0.17003 0.13578 0.15492 0.40979 33 2PX 0.21621 0.07195 0.15263 -0.01167 0.14669 34 2PY -0.05459 0.14219 0.10512 0.16876 0.22032 35 2PZ 0.01150 0.01481 -0.02067 0.01985 0.03540 36 3S -0.17864 -0.10594 -0.06475 -0.02861 -0.41784 37 3PX -0.45353 -0.03014 -0.02233 0.07511 -0.40121 38 3PY -0.18726 -0.05963 -0.11320 -0.18651 -0.43076 39 3PZ -0.01541 -0.01217 -0.05323 0.00469 0.06370 40 4XX -0.43905 -0.11884 -0.00418 0.38102 0.06697 41 4YY 0.14115 0.12182 -0.17408 -0.37649 -0.31487 42 4ZZ 0.28440 0.03484 0.24155 0.07102 0.38919 43 4XY 0.13999 -0.07770 -0.26364 0.05302 -0.18382 44 4XZ 0.02229 -0.05994 -0.17860 0.03781 0.22699 45 4YZ -0.03478 0.10344 0.04301 -0.00862 -0.10155 46 4 H 1S -0.55933 -0.00001 0.00880 -0.65592 0.00063 47 2S -0.31152 -0.00002 0.09373 -0.19133 -0.07961 48 5 H 1S -0.06005 -0.08650 0.23999 -0.04302 0.16479 49 2S -0.19312 0.03312 -0.12481 -0.00303 -0.27538 50 6 H 1S -0.06024 0.08647 0.23995 -0.04309 0.16479 51 2S -0.19341 -0.03309 -0.12487 -0.00314 -0.27562 52 7 H 1S 0.05194 0.00007 -0.70445 0.12479 0.30269 53 2S 0.12683 0.00004 -0.24651 -0.01230 -0.02165 54 8 O 1S -0.00276 0.01941 0.01496 0.01110 0.02707 55 2S 0.49684 -0.24913 0.28759 0.22494 -0.03384 56 2PX -0.19750 -0.22201 0.18964 0.17133 -0.01928 57 2PY 0.13130 -0.21189 0.08595 0.06243 -0.10805 58 2PZ 0.11591 -0.04554 -0.08910 0.09745 0.00930 59 3S -0.94092 0.17362 -0.79492 -0.58547 -0.40479 60 3PX 0.08306 0.29195 -0.24670 -0.27273 -0.19019 61 3PY -0.31480 0.19500 -0.30354 -0.24414 -0.10795 62 3PZ -0.29179 0.06732 0.27969 -0.30753 -0.12103 63 4XX -0.09853 0.09359 -0.09327 0.03847 0.01099 64 4YY 0.20091 0.01258 0.03992 0.08599 0.03895 65 4ZZ 0.12548 -0.16271 0.21578 -0.04019 0.03238 66 4XY 0.00673 0.29944 -0.21076 -0.07019 -0.07748 67 4XZ -0.06897 0.06564 0.04480 -0.12733 0.31933 68 4YZ -0.18224 0.08364 0.24687 -0.22977 0.02448 69 9 O 1S -0.00276 -0.01941 0.01495 0.01111 0.02708 70 2S 0.49705 0.24903 0.28771 0.22500 -0.03385 71 2PX -0.19745 0.22203 0.18966 0.17130 -0.01920 72 2PY -0.13147 -0.21186 -0.08603 -0.06244 0.10810 73 2PZ 0.11590 0.04555 -0.08909 0.09745 0.00929 74 3S -0.94143 -0.17342 -0.79511 -0.58570 -0.40524 75 3PX 0.08313 -0.29196 -0.24674 -0.27262 -0.19012 76 3PY 0.31514 0.19494 0.30365 0.24424 0.10801 77 3PZ -0.29180 -0.06738 0.27968 -0.30754 -0.12103 78 4XX -0.09832 -0.09353 -0.09323 0.03855 0.01106 79 4YY 0.20072 -0.01262 0.03989 0.08595 0.03900 80 4ZZ 0.12552 0.16265 0.21581 -0.04020 0.03229 81 4XY -0.00681 0.29941 0.21078 0.07011 0.07750 82 4XZ -0.06893 -0.06568 0.04477 -0.12734 0.31927 83 4YZ 0.18222 0.08369 -0.24688 0.22979 -0.02450 66 67 68 69 70 V V V V V Eigenvalues -- 2.18614 2.24552 2.27279 2.37993 2.41943 1 1 C 1S 0.00000 -0.00001 0.00862 0.00000 0.00123 2 2S 0.00013 -0.00005 0.34283 0.00004 0.06537 3 2PX -0.00003 -0.00003 -0.07675 -0.00001 -0.07388 4 2PY -0.05563 -0.06013 0.00003 0.03419 -0.00002 5 2PZ -0.00001 0.00001 -0.01127 0.00001 0.00991 6 3S -0.00012 0.00030 -0.47793 -0.00006 0.05657 7 3PX 0.00021 -0.00008 0.46546 0.00006 -0.07539 8 3PY -0.02150 -0.07620 0.00001 0.05924 -0.00002 9 3PZ -0.00001 -0.00005 -0.22995 -0.00006 -0.27951 10 4XX -0.00010 -0.00005 -0.23893 -0.00004 -0.18268 11 4YY -0.00008 0.00009 -0.21647 -0.00002 -0.04237 12 4ZZ 0.00018 -0.00004 0.43665 0.00005 0.21399 13 4XY 0.01978 0.22987 0.00000 0.03667 -0.00001 14 4XZ -0.00009 0.00012 0.08907 0.00008 0.82923 15 4YZ -0.28439 -0.54319 0.00011 -0.49358 0.00007 16 2 C 1S -0.03417 0.02766 -0.03151 0.01011 -0.01794 17 2S -0.50579 0.25328 -0.20686 0.07680 -0.05493 18 2PX -0.22912 0.07679 0.02351 0.02029 0.04297 19 2PY 0.04469 0.12316 0.18579 0.06932 0.10208 20 2PZ 0.04556 0.07201 0.05192 -0.09417 -0.05294 21 3S 1.56712 -2.09620 0.40408 -0.73992 0.27587 22 3PX 0.60875 -0.96825 0.29758 -0.35564 0.26383 23 3PY -0.65190 1.05112 -0.21041 0.36540 -0.11410 24 3PZ -0.02154 0.28821 0.08624 -0.33076 -0.10841 25 4XX 0.47182 -0.11634 0.00884 -0.08237 0.08089 26 4YY -0.05005 -0.10658 0.24080 -0.09458 0.03974 27 4ZZ -0.51981 0.21673 -0.36719 0.15419 -0.15745 28 4XY 0.00088 -0.18191 0.06204 -0.03635 -0.00441 29 4XZ -0.12935 0.17159 0.32816 -0.44692 -0.29707 30 4YZ -0.16585 -0.51209 0.12097 0.40772 -0.05102 31 3 C 1S 0.03415 -0.02766 -0.03151 -0.01012 -0.01794 32 2S 0.50563 -0.25324 -0.20701 -0.07676 -0.05487 33 2PX 0.22911 -0.07675 0.02342 -0.02024 0.04301 34 2PY 0.04455 0.12316 -0.18584 0.06931 -0.10213 35 2PZ -0.04555 -0.07201 0.05194 0.09417 -0.05296 36 3S -1.56683 2.09620 0.40412 0.74002 0.27555 37 3PX -0.60853 0.96829 0.29759 0.35566 0.26370 38 3PY -0.65171 1.05109 0.21040 0.36537 0.11390 39 3PZ 0.02162 -0.28832 0.08617 0.33073 -0.10846 40 4XX -0.47182 0.11639 0.00906 0.08243 0.08085 41 4YY 0.05020 0.10644 0.24071 0.09465 0.03967 42 4ZZ 0.51958 -0.21663 -0.36737 -0.15434 -0.15736 43 4XY 0.00092 -0.18195 -0.06200 -0.03635 0.00441 44 4XZ 0.12947 -0.17158 0.32803 0.44693 -0.29710 45 4YZ -0.16586 -0.51216 -0.12100 0.40768 0.05097 46 4 H 1S -0.00007 -0.00005 -0.15346 -0.00004 -0.27403 47 2S 0.00002 0.00000 0.17800 0.00005 0.23070 48 5 H 1S -0.15391 -0.10004 -0.04481 -0.02678 -0.05183 49 2S 0.22823 -0.35267 0.11772 -0.12547 0.12625 50 6 H 1S 0.15384 0.10007 -0.04490 0.02674 -0.05183 51 2S -0.22812 0.35268 0.11774 0.12546 0.12619 52 7 H 1S -0.00010 0.00005 -0.08769 0.00002 0.38793 53 2S -0.00002 -0.00007 -0.14046 -0.00004 -0.24655 54 8 O 1S -0.01716 0.02033 -0.00532 0.00147 0.01953 55 2S 0.32374 0.12382 0.19448 0.00103 0.15632 56 2PX -0.21290 0.06759 0.04001 0.01814 -0.00796 57 2PY 0.17223 -0.02114 0.07134 -0.00855 -0.00266 58 2PZ 0.04428 0.00715 0.02203 0.08568 -0.07034 59 3S -0.01706 -0.87515 -0.28494 -0.14354 -0.64946 60 3PX 0.12680 0.17336 0.12818 0.10568 0.20720 61 3PY -0.17660 -0.21112 -0.07734 0.02462 -0.22958 62 3PZ -0.09211 -0.10956 -0.07192 -0.34825 0.27582 63 4XX -0.14890 0.18368 -0.06502 0.10955 -0.06998 64 4YY -0.01061 0.04171 0.03578 0.11568 -0.10479 65 4ZZ 0.22485 -0.15698 0.04440 -0.21803 0.27452 66 4XY 0.12887 0.06751 -0.16674 0.04639 0.05296 67 4XZ -0.06229 -0.30452 0.54007 0.13563 -0.09048 68 4YZ -0.16425 -0.20205 0.03663 -0.44370 0.47700 69 9 O 1S 0.01715 -0.02031 -0.00532 -0.00147 0.01953 70 2S -0.32354 -0.12372 0.19467 -0.00098 0.15628 71 2PX 0.21294 -0.06758 0.03994 -0.01814 -0.00794 72 2PY 0.17215 -0.02112 -0.07141 -0.00856 0.00267 73 2PZ -0.04424 -0.00715 0.02207 -0.08569 -0.07032 74 3S 0.01682 0.87468 -0.28518 0.14350 -0.64940 75 3PX -0.12674 -0.17343 0.12831 -0.10562 0.20720 76 3PY -0.17651 -0.21097 0.07745 0.02462 0.22954 77 3PZ 0.09207 0.10951 -0.07203 0.34827 0.27579 78 4XX 0.14886 -0.18371 -0.06515 -0.10959 -0.06990 79 4YY 0.01067 -0.04165 0.03585 -0.11564 -0.10474 80 4ZZ -0.22484 0.15704 0.04449 0.21802 0.27437 81 4XY 0.12894 0.06753 0.16668 0.04642 -0.05297 82 4XZ 0.06243 0.30460 0.54002 -0.13552 -0.09056 83 4YZ -0.16422 -0.20208 -0.03644 -0.44381 -0.47694 71 72 73 74 75 V V V V V Eigenvalues -- 2.51773 2.55216 2.69285 2.71071 2.72819 1 1 C 1S 0.00001 0.07786 0.00000 0.00404 0.00000 2 2S 0.00001 -0.41836 0.00005 0.13445 -0.00001 3 2PX 0.00004 0.58135 -0.00002 -0.06945 0.00000 4 2PY -0.04557 -0.00001 -0.69913 0.00017 0.15721 5 2PZ 0.00001 0.13705 -0.00001 0.00140 0.00000 6 3S -0.00028 -2.24150 -0.00009 -0.22032 0.00007 7 3PX 0.00007 0.76782 -0.00001 -0.16499 -0.00005 8 3PY 0.07190 -0.00003 -0.68548 0.00015 -0.10739 9 3PZ -0.00001 0.21533 -0.00005 -0.09805 0.00008 10 4XX 0.00002 -0.38127 0.00013 0.50822 0.00000 11 4YY -0.00009 -0.11072 -0.00016 -0.64719 0.00000 12 4ZZ 0.00008 0.64549 0.00003 0.14823 -0.00001 13 4XY -0.04378 0.00001 0.83444 -0.00020 -0.01514 14 4XZ 0.00004 -0.04535 0.00002 0.13718 -0.00002 15 4YZ -0.25731 -0.00001 0.15200 -0.00006 -0.06133 16 2 C 1S 0.00279 0.03360 0.01341 0.02305 -0.09731 17 2S 0.02955 -0.30787 -0.05777 -0.15889 0.33991 18 2PX 0.01756 -0.28649 -0.28363 -0.30601 0.28149 19 2PY 0.04517 -0.11611 -0.35379 -0.17246 -0.47702 20 2PZ -0.03121 0.01988 0.01183 0.05941 -0.03253 21 3S -0.27805 -0.47394 -0.94035 -0.48695 3.92422 22 3PX -0.09427 -0.38725 -0.86173 -0.16676 1.18740 23 3PY 0.16273 0.05158 0.12418 -0.18108 -1.77853 24 3PZ 0.04649 0.04622 0.02253 0.01663 -0.10970 25 4XX 0.11906 -0.34544 -0.47907 -0.09068 -0.09985 26 4YY -0.05789 0.14297 0.55778 -0.04674 0.80170 27 4ZZ -0.07709 0.34272 0.07586 0.16517 -0.78779 28 4XY 0.01745 0.05806 -0.14217 -0.32463 -0.19399 29 4XZ 0.43608 0.05921 0.02877 0.07802 -0.08104 30 4YZ 0.58415 -0.01259 0.09417 0.07252 -0.00057 31 3 C 1S -0.00278 0.03360 -0.01340 0.02307 0.09731 32 2S -0.02964 -0.30789 0.05772 -0.15891 -0.33984 33 2PX -0.01768 -0.28649 0.28350 -0.30612 -0.28143 34 2PY 0.04524 0.11608 -0.35371 0.17255 -0.47703 35 2PZ 0.03122 0.01989 -0.01180 0.05942 0.03260 36 3S 0.27795 -0.47396 0.94016 -0.48777 -3.92417 37 3PX 0.09424 -0.38721 0.86166 -0.16727 -1.18739 38 3PY 0.16275 -0.05159 0.12424 0.18081 -1.77857 39 3PZ -0.04650 0.04627 -0.02256 0.01669 0.10989 40 4XX -0.11912 -0.34540 0.47904 -0.09080 0.09990 41 4YY 0.05794 0.14292 -0.55780 -0.04662 -0.80173 42 4ZZ 0.07712 0.34272 -0.07579 0.16522 0.78776 43 4XY 0.01750 -0.05808 -0.14203 0.32473 -0.19401 44 4XZ -0.43605 0.05931 -0.02878 0.07817 0.08111 45 4YZ 0.58412 0.01251 0.09418 -0.07276 -0.00042 46 4 H 1S -0.00003 -0.11526 0.00000 -0.09333 -0.00001 47 2S 0.00006 0.22140 0.00004 0.17867 -0.00004 48 5 H 1S -0.03097 0.13039 -0.06535 -0.04485 -0.23030 49 2S -0.03869 -0.13984 -0.14249 0.09186 0.53353 50 6 H 1S 0.03097 0.13040 0.06533 -0.04490 0.23029 51 2S 0.03871 -0.13983 0.14252 0.09174 -0.53355 52 7 H 1S 0.00001 0.11877 -0.00003 -0.06702 0.00000 53 2S 0.00002 0.13906 0.00002 0.11363 0.00003 54 8 O 1S -0.00584 -0.06360 0.05753 -0.03884 -0.01280 55 2S 0.01985 -0.85130 0.77272 -0.14887 -0.56750 56 2PX 0.01211 -0.01674 0.03092 0.00854 0.07913 57 2PY 0.02102 -0.06546 0.00978 0.08841 -0.07390 58 2PZ -0.01573 -0.00883 -0.00171 0.00977 -0.00288 59 3S 0.00191 2.77403 -2.49695 0.78331 1.65535 60 3PX 0.04572 -0.11885 0.13707 -0.36046 -0.68796 61 3PY -0.00573 1.15408 -0.95773 -0.06066 0.55740 62 3PZ 0.13126 0.19586 -0.21753 0.07432 0.06807 63 4XX -0.07056 0.05974 -0.15027 0.69565 0.24860 64 4YY 0.02812 0.29475 -0.31163 -0.60689 0.01440 65 4ZZ 0.01413 -0.66236 0.58348 -0.26613 -0.29365 66 4XY 0.01415 0.01321 -0.13378 0.03130 -0.18660 67 4XZ -0.52641 -0.02471 -0.01632 0.06610 -0.06822 68 4YZ 0.00861 0.29340 -0.21505 0.03913 0.02982 69 9 O 1S 0.00583 -0.06360 -0.05755 -0.03881 0.01280 70 2S -0.02003 -0.85131 -0.77279 -0.14849 0.56756 71 2PX -0.01209 -0.01674 -0.03092 0.00856 -0.07913 72 2PY 0.02102 0.06545 0.00975 -0.08842 -0.07390 73 2PZ 0.01573 -0.00884 0.00171 0.00976 0.00288 74 3S -0.00135 2.77407 2.49733 0.78209 -1.65553 75 3PX -0.04574 -0.11885 -0.13723 -0.36037 0.68804 76 3PY -0.00590 -1.15410 -0.95774 0.06111 0.55744 77 3PZ -0.13120 0.19583 0.21747 0.07424 -0.06805 78 4XX 0.07067 0.05974 0.15056 0.69553 -0.24866 79 4YY -0.02822 0.29478 0.31140 -0.60700 -0.01437 80 4ZZ -0.01420 -0.66238 -0.58362 -0.26586 0.29368 81 4XY 0.01412 -0.01321 -0.13379 -0.03122 -0.18665 82 4XZ 0.52648 -0.02474 0.01639 0.06605 0.06815 83 4YZ 0.00851 -0.29335 -0.21496 -0.03906 0.02981 76 77 78 79 80 V V V V V Eigenvalues -- 2.87064 2.90377 3.10246 3.90752 4.03151 1 1 C 1S -0.08235 -0.00001 0.00000 -0.11743 -0.00002 2 2S 0.27468 0.00005 0.00001 0.92169 0.00017 3 2PX -0.41223 -0.00005 0.00001 0.15489 0.00001 4 2PY -0.00005 0.44042 0.36190 0.00000 -0.08792 5 2PZ -0.12749 0.00000 0.00001 0.00994 0.00001 6 3S 2.02781 0.00023 -0.00004 -1.91069 -0.00015 7 3PX -0.43297 -0.00001 0.00002 0.62261 0.00010 8 3PY -0.00006 0.54870 0.62881 0.00005 -0.56142 9 3PZ -0.15699 -0.00003 0.00001 0.30864 -0.00005 10 4XX -0.30143 -0.00007 0.00001 -0.54227 -0.00010 11 4YY 0.65738 0.00013 -0.00002 -0.37403 -0.00008 12 4ZZ -0.43126 -0.00007 0.00001 -0.50749 -0.00010 13 4XY 0.00005 -0.42841 -0.49680 0.00001 -0.07587 14 4XZ 0.16025 0.00000 -0.00002 -0.00319 0.00000 15 4YZ 0.00005 -0.23903 -0.05102 0.00001 -0.07011 16 2 C 1S 0.01587 0.00856 0.03090 0.07714 -0.04588 17 2S -0.22971 -0.00128 -0.22189 -0.51574 0.39346 18 2PX -0.36800 -0.28396 -0.28097 0.03090 -0.09593 19 2PY -0.08517 -0.42263 -0.22828 0.01830 0.09180 20 2PZ 0.02917 0.03833 0.03991 -0.01952 0.01418 21 3S -0.67358 -0.22885 -0.89733 -0.76110 -2.88281 22 3PX -0.37732 -0.52426 -0.87117 -0.35572 -2.01630 23 3PY -0.23577 -0.13733 -0.25736 -0.04229 0.96240 24 3PZ 0.03157 0.07987 0.12584 0.06029 0.15936 25 4XX -0.44454 -0.51485 -0.26286 0.36327 -0.26777 26 4YY 0.18990 0.60972 0.21265 0.28962 -0.30649 27 4ZZ 0.15090 0.01174 0.17598 0.36826 -0.10316 28 4XY -0.13728 0.48127 -0.86670 0.13279 0.05727 29 4XZ 0.03667 0.08911 0.09124 -0.00025 0.01301 30 4YZ -0.00224 -0.04507 0.06478 -0.02645 -0.00129 31 3 C 1S 0.01588 -0.00855 -0.03090 0.07713 0.04595 32 2S -0.22974 0.00120 0.22188 -0.51571 -0.39399 33 2PX -0.36808 0.28388 0.28097 0.03089 0.09595 34 2PY 0.08525 -0.42263 -0.22828 -0.01831 0.09176 35 2PZ 0.02922 -0.03832 -0.03994 -0.01952 -0.01421 36 3S -0.67374 0.22873 0.89735 -0.76135 2.88259 37 3PX -0.37743 0.52420 0.87119 -0.35594 2.01627 38 3PY 0.23575 -0.13726 -0.25735 0.04230 0.96241 39 3PZ 0.03165 -0.07988 -0.12587 0.06036 -0.15953 40 4XX -0.44465 0.51474 0.26287 0.36324 0.26809 41 4YY 0.19001 -0.60967 -0.21264 0.28958 0.30679 42 4ZZ 0.15093 -0.01170 -0.17598 0.36824 0.10347 43 4XY 0.13712 0.48128 -0.86670 -0.13278 0.05724 44 4XZ 0.03675 -0.08920 -0.09124 -0.00027 -0.01306 45 4YZ 0.00228 -0.04501 0.06481 0.02648 -0.00131 46 4 H 1S -0.03391 0.00001 0.00000 0.19697 0.00003 47 2S -0.14692 -0.00001 0.00000 -0.05402 0.00001 48 5 H 1S 0.05010 0.21311 -0.30074 0.04237 0.00011 49 2S -0.01635 -0.19295 0.05816 -0.00496 -0.64022 50 6 H 1S 0.05018 -0.21309 0.30073 0.04238 -0.00014 51 2S -0.01641 0.19295 -0.05815 -0.00500 0.64028 52 7 H 1S 0.04263 0.00001 0.00000 0.23703 0.00002 53 2S -0.19704 -0.00004 0.00000 0.07168 -0.00005 54 8 O 1S 0.00277 -0.02226 0.01121 -0.36774 0.42120 55 2S 0.06693 0.05519 0.14049 -0.25654 0.53216 56 2PX 0.04171 -0.02449 0.04043 0.06391 -0.04994 57 2PY 0.03143 0.02330 -0.02685 -0.13717 0.19219 58 2PZ -0.00471 -0.00031 -0.01428 -0.02090 0.03551 59 3S -0.20720 0.01490 -0.66905 4.17168 -5.43810 60 3PX -1.21587 0.69781 1.17397 0.02107 0.71399 61 3PY -0.39292 0.05991 0.21218 0.83148 -0.93139 62 3PZ -0.00586 0.03530 0.02389 0.09973 -0.20299 63 4XX 0.25575 -0.06475 -0.60908 -1.23753 1.20625 64 4YY -0.22412 -0.00119 0.48836 -1.09925 1.30124 65 4ZZ 0.01368 -0.09971 0.08425 -1.27241 1.54859 66 4XY -0.85549 0.69821 0.38355 0.12698 0.13568 67 4XZ -0.21907 0.02211 0.15770 -0.00320 0.00554 68 4YZ -0.03241 0.00307 0.08204 0.05073 -0.04727 69 9 O 1S 0.00276 0.02227 -0.01121 -0.36765 -0.42125 70 2S 0.06695 -0.05518 -0.14049 -0.25647 -0.53222 71 2PX 0.04169 0.02450 -0.04043 0.06390 0.04997 72 2PY -0.03144 0.02330 -0.02685 0.13713 0.19222 73 2PZ -0.00471 0.00031 0.01428 -0.02089 -0.03549 74 3S -0.20722 -0.01501 0.66907 4.17070 5.43879 75 3PX -1.21570 -0.69809 -1.17394 0.02116 -0.71396 76 3PY 0.39294 0.06001 0.21219 -0.83135 -0.93155 77 3PZ -0.00587 -0.03532 -0.02397 0.09965 0.20290 78 4XX 0.25577 0.06477 0.60910 -1.23727 -1.20648 79 4YY -0.22416 0.00118 -0.48838 -1.09897 -1.30139 80 4ZZ 0.01366 0.09975 -0.08427 -1.27209 -1.54878 81 4XY 0.85531 0.69844 0.38352 -0.12699 0.13563 82 4XZ -0.21899 -0.02217 -0.15758 -0.00320 -0.00551 83 4YZ 0.03242 0.00311 0.08205 -0.05072 -0.04725 81 82 83 V V V Eigenvalues -- 4.14590 4.29382 4.33632 1 1 C 1S 0.07041 -0.46927 0.00002 2 2S -0.16969 2.69945 -0.00008 3 2PX 0.06199 0.18265 -0.00001 4 2PY -0.00001 0.00000 -0.01333 5 2PZ 0.01380 0.03646 0.00000 6 3S -1.44659 2.32941 -0.00012 7 3PX 0.52062 -0.01191 0.00003 8 3PY -0.00004 0.00000 -0.22210 9 3PZ -0.02228 0.07236 -0.00004 10 4XX 0.12212 -1.89037 0.00006 11 4YY 0.26868 -2.03301 0.00007 12 4ZZ 0.23849 -1.77363 0.00006 13 4XY -0.00001 0.00000 -0.01624 14 4XZ -0.01522 -0.03405 0.00000 15 4YZ 0.00000 0.00000 -0.00588 16 2 C 1S -0.31851 -0.04623 0.33204 17 2S 2.07467 0.44276 -1.96234 18 2PX -0.13619 -0.02786 0.15342 19 2PY -0.13815 -0.04662 -0.29192 20 2PZ 0.00314 0.00332 -0.01919 21 3S 0.42325 0.22255 -1.80011 22 3PX -0.13127 -0.10497 0.08973 23 3PY -0.06062 0.20256 0.38388 24 3PZ 0.03566 -0.01399 -0.00907 25 4XX -1.34673 -0.29113 1.44280 26 4YY -1.19231 -0.22071 1.67824 27 4ZZ -1.18633 -0.19074 1.19522 28 4XY 0.00333 -0.00630 0.07031 29 4XZ 0.02334 -0.00378 -0.03283 30 4YZ -0.01068 0.00708 -0.01080 31 3 C 1S -0.31850 -0.04625 -0.33205 32 2S 2.07451 0.44290 1.96236 33 2PX -0.13616 -0.02788 -0.15342 34 2PY 0.13818 0.04661 -0.29192 35 2PZ 0.00314 0.00333 0.01924 36 3S 0.42411 0.22257 1.80011 37 3PX -0.13068 -0.10505 -0.08972 38 3PY 0.06098 -0.20256 0.38391 39 3PZ 0.03563 -0.01401 0.00904 40 4XX -1.34662 -0.29124 -1.44282 41 4YY -1.19219 -0.22082 -1.67826 42 4ZZ -1.18629 -0.19083 -1.19525 43 4XY -0.00331 0.00631 0.07031 44 4XZ 0.02334 -0.00377 0.03285 45 4YZ 0.01068 -0.00709 -0.01076 46 4 H 1S 0.09039 0.08734 0.00001 47 2S 0.12326 -0.56130 0.00003 48 5 H 1S 0.20180 -0.00103 -0.14240 49 2S -0.25529 -0.15861 0.31313 50 6 H 1S 0.20180 -0.00102 0.14241 51 2S -0.25507 -0.15866 -0.31312 52 7 H 1S 0.03980 0.11009 0.00000 53 2S 0.04888 -0.50304 0.00000 54 8 O 1S -0.12884 0.08170 0.05800 55 2S -0.20689 -0.04757 -0.05157 56 2PX -0.04728 0.02203 -0.05306 57 2PY -0.03775 0.07499 0.05452 58 2PZ -0.01574 0.01701 0.01526 59 3S 1.75082 -0.92608 -0.58637 60 3PX -0.17731 0.04177 -0.28022 61 3PY 0.42197 0.10577 -0.01495 62 3PZ 0.12152 0.00694 -0.00660 63 4XX -0.20585 0.37566 0.45902 64 4YY -0.40511 0.50841 0.22111 65 4ZZ -0.49033 0.19644 0.11924 66 4XY -0.09083 0.17392 -0.14625 67 4XZ -0.03969 0.02958 -0.05378 68 4YZ 0.04850 0.06753 0.01035 69 9 O 1S -0.12893 0.08171 -0.05801 70 2S -0.20703 -0.04755 0.05156 71 2PX -0.04727 0.02203 0.05306 72 2PY 0.03779 -0.07500 0.05452 73 2PZ -0.01575 0.01701 -0.01526 74 3S 1.75203 -0.92621 0.58655 75 3PX -0.17753 0.04181 0.28021 76 3PY -0.42220 -0.10575 -0.01497 77 3PZ 0.12152 0.00692 0.00664 78 4XX -0.20607 0.37566 -0.45908 79 4YY -0.40537 0.50844 -0.22117 80 4ZZ -0.49065 0.19647 -0.11927 81 4XY 0.09088 -0.17394 -0.14623 82 4XZ -0.03966 0.02958 0.05374 83 4YZ -0.04849 -0.06751 0.01034 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04978 2 2S -0.06520 0.34362 3 2PX -0.02054 0.03568 0.38880 4 2PY 0.00000 0.00000 0.00000 0.29306 5 2PZ -0.00585 0.00742 -0.02568 0.00000 0.46330 6 3S -0.14996 0.25958 0.06654 0.00000 0.03343 7 3PX -0.01391 0.02977 0.13996 0.00000 -0.01741 8 3PY 0.00000 0.00000 0.00000 0.07131 0.00000 9 3PZ -0.00867 0.01504 -0.01114 0.00000 0.15592 10 4XX -0.01737 -0.00050 -0.00030 0.00000 -0.01182 11 4YY -0.01310 -0.01013 -0.02174 0.00000 -0.00584 12 4ZZ -0.01813 0.00032 0.01909 0.00000 0.01686 13 4XY 0.00000 0.00000 0.00000 -0.02816 0.00000 14 4XZ 0.00072 -0.00174 -0.01451 0.00000 0.02052 15 4YZ 0.00000 0.00000 0.00000 -0.00752 0.00000 16 2 C 1S -0.00338 0.00831 -0.01484 0.00229 -0.00058 17 2S 0.00708 -0.02052 0.03587 -0.00502 -0.00151 18 2PX 0.00853 -0.02096 0.03412 -0.04602 -0.00042 19 2PY -0.00824 0.02890 -0.01942 -0.01971 -0.00673 20 2PZ 0.00297 -0.01150 -0.00444 0.01409 -0.02199 21 3S 0.00832 -0.01795 0.06534 0.01889 0.00265 22 3PX 0.00497 -0.00577 0.02262 -0.03724 0.00044 23 3PY -0.00512 0.00977 0.00666 -0.03231 -0.00310 24 3PZ 0.00296 -0.00996 0.00071 0.00826 -0.01489 25 4XX -0.00116 0.00359 -0.01018 0.00347 -0.00162 26 4YY 0.00097 -0.00231 0.00417 -0.00329 0.00030 27 4ZZ -0.00051 0.00076 -0.00028 0.00108 0.00046 28 4XY 0.00230 -0.00532 0.00817 -0.01127 0.00186 29 4XZ -0.00041 0.00105 -0.00077 0.00188 0.00019 30 4YZ -0.00043 0.00122 -0.00078 0.00198 -0.00071 31 3 C 1S -0.00338 0.00831 -0.01484 -0.00229 -0.00058 32 2S 0.00708 -0.02052 0.03587 0.00502 -0.00152 33 2PX 0.00853 -0.02096 0.03412 0.04602 -0.00042 34 2PY 0.00824 -0.02890 0.01942 -0.01971 0.00673 35 2PZ 0.00297 -0.01150 -0.00444 -0.01408 -0.02199 36 3S 0.00832 -0.01795 0.06533 -0.01889 0.00266 37 3PX 0.00497 -0.00577 0.02262 0.03724 0.00044 38 3PY 0.00512 -0.00976 -0.00666 -0.03231 0.00310 39 3PZ 0.00296 -0.00996 0.00071 -0.00825 -0.01489 40 4XX -0.00116 0.00359 -0.01018 -0.00347 -0.00162 41 4YY 0.00097 -0.00231 0.00417 0.00329 0.00030 42 4ZZ -0.00051 0.00076 -0.00028 -0.00108 0.00046 43 4XY -0.00230 0.00532 -0.00817 -0.01127 -0.00186 44 4XZ -0.00041 0.00105 -0.00077 -0.00188 0.00019 45 4YZ 0.00043 -0.00122 0.00078 0.00198 0.00071 46 4 H 1S -0.05900 0.11995 0.07369 -0.00001 0.26566 47 2S -0.00911 0.02688 0.04690 0.00000 0.22980 48 5 H 1S -0.00777 0.02109 -0.02820 0.02869 -0.00661 49 2S -0.00834 0.02525 -0.04768 0.03132 -0.00619 50 6 H 1S -0.00777 0.02109 -0.02820 -0.02869 -0.00661 51 2S -0.00834 0.02525 -0.04768 -0.03132 -0.00619 52 7 H 1S -0.06065 0.12716 0.20025 0.00000 -0.19605 53 2S -0.01372 0.03951 0.14635 0.00000 -0.17044 54 8 O 1S 0.00338 -0.00164 0.02076 0.02709 0.00491 55 2S -0.00622 0.00208 -0.04993 -0.06495 -0.01234 56 2PX -0.03515 0.07151 -0.10477 -0.18274 -0.02892 57 2PY -0.05877 0.12947 -0.19464 -0.21860 -0.05223 58 2PZ -0.00977 0.02347 -0.02404 -0.04651 -0.00465 59 3S 0.02094 -0.05315 -0.03915 -0.03417 -0.00851 60 3PX -0.01070 0.02342 -0.05243 -0.08120 -0.01427 61 3PY -0.03454 0.07452 -0.11329 -0.13298 -0.03350 62 3PZ -0.00461 0.01252 -0.01157 -0.02745 -0.02659 63 4XX -0.00057 0.00015 0.01100 0.00168 -0.00124 64 4YY -0.00717 0.01317 -0.01529 -0.01058 -0.00439 65 4ZZ 0.00119 -0.00183 0.00276 0.00177 0.00382 66 4XY -0.00455 0.00861 -0.00101 -0.00533 -0.00194 67 4XZ -0.00087 0.00176 -0.00129 -0.00127 0.00684 68 4YZ -0.00190 0.00346 -0.00393 -0.00421 0.00636 69 9 O 1S 0.00338 -0.00164 0.02076 -0.02709 0.00491 70 2S -0.00622 0.00208 -0.04993 0.06495 -0.01233 71 2PX -0.03514 0.07151 -0.10476 0.18274 -0.02891 72 2PY 0.05877 -0.12947 0.19464 -0.21861 0.05222 73 2PZ -0.00977 0.02347 -0.02404 0.04650 -0.00464 74 3S 0.02094 -0.05314 -0.03915 0.03416 -0.00851 75 3PX -0.01070 0.02342 -0.05242 0.08119 -0.01427 76 3PY 0.03454 -0.07453 0.11329 -0.13299 0.03349 77 3PZ -0.00461 0.01252 -0.01156 0.02743 -0.02659 78 4XX -0.00057 0.00015 0.01100 -0.00168 -0.00124 79 4YY -0.00717 0.01317 -0.01529 0.01058 -0.00439 80 4ZZ 0.00119 -0.00183 0.00276 -0.00178 0.00382 81 4XY 0.00455 -0.00861 0.00101 -0.00533 0.00193 82 4XZ -0.00087 0.00175 -0.00129 0.00127 0.00684 83 4YZ 0.00190 -0.00346 0.00393 -0.00420 -0.00636 6 7 8 9 10 6 3S 0.22990 7 3PX 0.02766 0.05641 8 3PY 0.00000 0.00000 0.02649 9 3PZ 0.01764 -0.00293 0.00000 0.06728 10 4XX -0.00030 0.00041 0.00000 -0.00303 0.00188 11 4YY -0.01280 -0.00700 0.00000 -0.00035 -0.00088 12 4ZZ 0.00583 0.00567 0.00000 0.00283 -0.00025 13 4XY 0.00000 0.00000 -0.00470 0.00000 0.00000 14 4XZ -0.00156 -0.00570 0.00000 0.00288 -0.00077 15 4YZ 0.00000 0.00000 -0.00069 0.00000 0.00000 16 2 C 1S 0.01104 -0.01050 0.00201 -0.00075 -0.00200 17 2S -0.01453 0.01751 -0.00548 0.00275 0.00489 18 2PX -0.03554 0.02008 -0.04261 0.00487 0.01351 19 2PY 0.03922 -0.01489 -0.00132 -0.00998 0.00165 20 2PZ -0.00725 -0.02782 0.01186 -0.03352 0.00101 21 3S -0.00474 0.02355 0.00603 0.00118 0.00116 22 3PX -0.00352 0.00701 -0.01046 -0.00165 0.00397 23 3PY 0.01271 0.00079 -0.00423 -0.00185 0.00047 24 3PZ -0.00710 -0.01681 0.00644 -0.02774 0.00094 25 4XX 0.00046 -0.00288 -0.00147 0.00015 0.00075 26 4YY -0.00129 0.00146 0.00115 0.00033 -0.00027 27 4ZZ 0.00124 -0.00064 0.00067 -0.00058 -0.00051 28 4XY -0.00576 0.00363 -0.00522 0.00113 -0.00009 29 4XZ 0.00083 -0.00008 0.00150 0.00324 0.00001 30 4YZ 0.00092 0.00095 0.00118 0.00210 -0.00002 31 3 C 1S 0.01104 -0.01050 -0.00201 -0.00075 -0.00200 32 2S -0.01453 0.01751 0.00548 0.00274 0.00489 33 2PX -0.03554 0.02008 0.04260 0.00487 0.01351 34 2PY -0.03922 0.01489 -0.00133 0.00997 -0.00165 35 2PZ -0.00725 -0.02782 -0.01185 -0.03352 0.00101 36 3S -0.00474 0.02355 -0.00603 0.00118 0.00116 37 3PX -0.00352 0.00701 0.01046 -0.00165 0.00397 38 3PY -0.01271 -0.00079 -0.00423 0.00185 -0.00047 39 3PZ -0.00710 -0.01681 -0.00643 -0.02775 0.00094 40 4XX 0.00046 -0.00288 0.00147 0.00015 0.00075 41 4YY -0.00129 0.00146 -0.00115 0.00033 -0.00027 42 4ZZ 0.00124 -0.00064 -0.00067 -0.00058 -0.00051 43 4XY 0.00576 -0.00363 -0.00522 -0.00113 0.00009 44 4XZ 0.00083 -0.00008 -0.00150 0.00324 0.00001 45 4YZ -0.00092 -0.00095 0.00118 -0.00210 0.00002 46 4 H 1S 0.11825 0.02488 0.00000 0.07810 -0.00676 47 2S 0.04062 0.00847 0.00000 0.04398 -0.00730 48 5 H 1S 0.03126 -0.01539 0.02241 -0.00705 -0.00213 49 2S 0.03140 -0.02263 0.02291 -0.00779 -0.00127 50 6 H 1S 0.03127 -0.01539 -0.02240 -0.00705 -0.00213 51 2S 0.03140 -0.02263 -0.02291 -0.00779 -0.00127 52 7 H 1S 0.10536 0.08176 0.00000 -0.05341 0.00717 53 2S 0.03123 0.05959 0.00000 -0.03692 0.00742 54 8 O 1S 0.02920 -0.00324 0.00218 0.00079 0.00131 55 2S -0.07477 0.00761 -0.00165 -0.00107 -0.00217 56 2PX 0.04022 -0.03679 -0.07638 -0.00617 -0.01465 57 2PY 0.09505 -0.06646 -0.01707 -0.01729 0.01142 58 2PZ 0.01004 -0.00014 -0.02713 0.07496 0.00505 59 3S -0.13190 0.01466 0.00717 0.00018 -0.00804 60 3PX 0.00697 -0.01747 -0.03764 -0.00115 -0.00812 61 3PY 0.05524 -0.03825 -0.00699 -0.01107 0.00717 62 3PZ 0.00251 0.00476 -0.01746 0.04859 0.00373 63 4XX 0.00086 0.00422 0.00051 -0.00033 0.00026 64 4YY 0.00968 -0.00505 -0.00100 -0.00132 0.00087 65 4ZZ 0.00061 0.00001 -0.00069 0.00162 -0.00020 66 4XY 0.00618 -0.00020 -0.00314 -0.00051 -0.00086 67 4XZ 0.00161 0.00001 -0.00030 0.00182 -0.00047 68 4YZ 0.00232 -0.00129 -0.00122 0.00497 0.00015 69 9 O 1S 0.02920 -0.00324 -0.00218 0.00079 0.00131 70 2S -0.07477 0.00762 0.00165 -0.00107 -0.00217 71 2PX 0.04021 -0.03679 0.07638 -0.00617 -0.01465 72 2PY -0.09505 0.06646 -0.01707 0.01729 -0.01142 73 2PZ 0.01005 -0.00013 0.02712 0.07497 0.00505 74 3S -0.13191 0.01466 -0.00717 0.00019 -0.00804 75 3PX 0.00697 -0.01747 0.03764 -0.00115 -0.00812 76 3PY -0.05524 0.03825 -0.00699 0.01106 -0.00717 77 3PZ 0.00252 0.00476 0.01745 0.04859 0.00373 78 4XX 0.00086 0.00422 -0.00051 -0.00033 0.00026 79 4YY 0.00968 -0.00505 0.00100 -0.00132 0.00087 80 4ZZ 0.00061 0.00001 0.00069 0.00162 -0.00020 81 4XY -0.00618 0.00020 -0.00314 0.00051 0.00086 82 4XZ 0.00161 0.00001 0.00030 0.00182 -0.00047 83 4YZ -0.00232 0.00129 -0.00122 -0.00497 -0.00015 11 12 13 14 15 11 4YY 0.00354 12 4ZZ -0.00189 0.00241 13 4XY 0.00000 0.00000 0.00340 14 4XZ 0.00007 0.00083 0.00000 0.00276 15 4YZ 0.00000 0.00000 0.00064 0.00000 0.00167 16 2 C 1S 0.00218 -0.00065 0.00093 0.00096 -0.00031 17 2S -0.00459 0.00111 -0.00211 -0.00238 0.00070 18 2PX -0.01085 0.00214 -0.00447 -0.00199 0.00272 19 2PY -0.00477 0.00216 0.00152 0.00057 0.00124 20 2PZ -0.00086 0.00216 -0.00091 -0.00076 0.00611 21 3S -0.00407 0.00304 -0.00153 -0.00292 0.00060 22 3PX -0.00509 0.00211 0.00321 -0.00055 0.00255 23 3PY -0.00161 0.00082 0.00322 -0.00071 0.00094 24 3PZ -0.00184 0.00270 -0.00106 0.00126 0.00471 25 4XX 0.00003 -0.00057 -0.00107 0.00013 -0.00004 26 4YY 0.00013 0.00010 0.00085 -0.00023 0.00014 27 4ZZ 0.00023 0.00012 0.00016 0.00023 -0.00022 28 4XY 0.00009 0.00026 0.00029 -0.00030 0.00049 29 4XZ 0.00052 -0.00065 -0.00009 -0.00098 0.00071 30 4YZ 0.00028 -0.00043 -0.00014 -0.00038 0.00047 31 3 C 1S 0.00218 -0.00065 -0.00093 0.00096 0.00031 32 2S -0.00459 0.00111 0.00211 -0.00238 -0.00070 33 2PX -0.01085 0.00214 0.00447 -0.00199 -0.00272 34 2PY 0.00477 -0.00216 0.00152 -0.00057 0.00124 35 2PZ -0.00086 0.00216 0.00091 -0.00076 -0.00611 36 3S -0.00407 0.00304 0.00153 -0.00292 -0.00060 37 3PX -0.00509 0.00211 -0.00321 -0.00055 -0.00255 38 3PY 0.00161 -0.00082 0.00322 0.00071 0.00094 39 3PZ -0.00184 0.00270 0.00106 0.00126 -0.00471 40 4XX 0.00003 -0.00057 0.00107 0.00013 0.00004 41 4YY 0.00013 0.00010 -0.00085 -0.00023 -0.00014 42 4ZZ 0.00023 0.00012 -0.00016 0.00023 0.00022 43 4XY -0.00009 -0.00026 0.00029 0.00030 0.00049 44 4XZ 0.00052 -0.00065 0.00009 -0.00098 -0.00071 45 4YZ -0.00028 0.00043 -0.00014 0.00038 0.00047 46 4 H 1S -0.01341 0.01689 0.00000 0.01296 0.00000 47 2S -0.01086 0.01751 0.00000 0.01799 0.00000 48 5 H 1S 0.00060 -0.00034 0.00068 0.00087 -0.00106 49 2S 0.00048 -0.00086 0.00090 0.00214 -0.00115 50 6 H 1S 0.00060 -0.00034 -0.00068 0.00087 0.00106 51 2S 0.00048 -0.00086 -0.00090 0.00214 0.00115 52 7 H 1S -0.01156 0.00094 0.00000 -0.01858 0.00000 53 2S -0.00581 -0.00275 0.00000 -0.01881 0.00000 54 8 O 1S -0.00617 0.00323 -0.00565 -0.00121 -0.00204 55 2S 0.01477 -0.00710 0.01349 0.00277 0.00477 56 2PX 0.02026 -0.00985 0.00815 0.00206 0.00635 57 2PY -0.00424 -0.00850 0.02781 0.00604 0.00863 58 2PZ 0.00966 -0.01564 0.00692 -0.02371 -0.02234 59 3S 0.02302 -0.00841 0.01090 0.00307 0.00583 60 3PX 0.01196 -0.00565 0.00255 0.00052 0.00322 61 3PY -0.00297 -0.00491 0.01756 0.00352 0.00579 62 3PZ 0.00770 -0.01229 0.00439 -0.01826 -0.01569 63 4XX -0.00075 0.00052 -0.00006 -0.00050 0.00001 64 4YY -0.00032 -0.00070 0.00125 0.00046 0.00046 65 4ZZ -0.00017 0.00025 -0.00043 -0.00023 -0.00050 66 4XY 0.00081 -0.00028 0.00002 -0.00008 0.00020 67 4XZ 0.00004 0.00030 -0.00001 0.00072 0.00047 68 4YZ 0.00030 -0.00047 0.00060 -0.00055 -0.00079 69 9 O 1S -0.00617 0.00323 0.00565 -0.00121 0.00204 70 2S 0.01478 -0.00711 -0.01349 0.00277 -0.00477 71 2PX 0.02026 -0.00985 -0.00815 0.00206 -0.00635 72 2PY 0.00424 0.00850 0.02782 -0.00604 0.00863 73 2PZ 0.00966 -0.01564 -0.00691 -0.02371 0.02234 74 3S 0.02303 -0.00841 -0.01090 0.00307 -0.00583 75 3PX 0.01196 -0.00565 -0.00255 0.00052 -0.00321 76 3PY 0.00297 0.00491 0.01756 -0.00351 0.00578 77 3PZ 0.00770 -0.01228 -0.00439 -0.01826 0.01569 78 4XX -0.00075 0.00052 0.00006 -0.00050 -0.00001 79 4YY -0.00032 -0.00070 -0.00125 0.00046 -0.00046 80 4ZZ -0.00017 0.00025 0.00043 -0.00023 0.00050 81 4XY -0.00081 0.00028 0.00002 0.00008 0.00020 82 4XZ 0.00004 0.00030 0.00001 0.00072 -0.00047 83 4YZ -0.00030 0.00047 0.00060 0.00055 -0.00079 16 17 18 19 20 16 2 C 1S 2.05167 17 2S -0.06553 0.33423 18 2PX 0.01791 -0.02988 0.34549 19 2PY 0.00893 -0.01674 -0.04482 0.43274 20 2PZ -0.00165 -0.00116 0.00843 0.00873 0.39320 21 3S -0.14370 0.24690 -0.07113 0.00099 0.01484 22 3PX 0.02242 -0.04512 0.08640 -0.01315 0.02569 23 3PY 0.00326 0.00019 -0.01655 0.10212 0.00315 24 3PZ -0.00298 0.00270 0.01943 0.00785 0.26075 25 4XX -0.01800 -0.00061 0.01469 0.02033 -0.00202 26 4YY -0.01931 0.00148 -0.01019 -0.00877 0.00074 27 4ZZ -0.01089 -0.01794 -0.00277 -0.00123 0.00020 28 4XY 0.00389 -0.00798 0.02019 -0.00412 -0.00262 29 4XZ 0.00045 -0.00104 -0.00225 -0.00232 0.00155 30 4YZ 0.00003 0.00017 -0.00296 -0.00019 -0.01467 31 3 C 1S 0.02194 -0.04475 0.00117 0.08892 -0.00136 32 2S -0.04475 0.08348 -0.00227 -0.18006 -0.00012 33 2PX 0.00117 -0.00227 0.04713 0.01474 0.02462 34 2PY -0.08892 0.18006 -0.01474 -0.31205 -0.00225 35 2PZ -0.00135 -0.00014 0.02461 0.00229 0.33184 36 3S -0.00700 0.02908 0.01253 -0.14208 0.00861 37 3PX -0.00620 0.01253 0.03366 0.02617 0.01730 38 3PY -0.00857 0.02490 -0.00216 -0.07244 -0.00051 39 3PZ -0.00038 -0.00187 0.01571 0.00167 0.21585 40 4XX 0.00467 -0.01080 -0.00110 0.01625 -0.00091 41 4YY -0.00538 0.01023 0.00199 -0.00660 -0.00107 42 4ZZ 0.00215 -0.00457 -0.00051 0.00691 0.00137 43 4XY 0.00074 -0.00197 0.00986 -0.00450 0.00167 44 4XZ -0.00037 0.00115 -0.00032 -0.00165 -0.00572 45 4YZ -0.00013 -0.00012 0.00101 0.00069 0.01965 46 4 H 1S -0.00093 -0.00106 0.00474 0.00570 0.00276 47 2S -0.00024 -0.00336 0.00648 0.00230 0.05076 48 5 H 1S -0.06804 0.13463 -0.18503 0.18502 0.01051 49 2S -0.01829 0.04263 -0.14243 0.15539 0.01249 50 6 H 1S 0.01715 -0.03815 0.00484 0.04717 -0.00035 51 2S 0.01906 -0.04059 0.02236 0.08006 0.00113 52 7 H 1S -0.00657 0.01728 0.02802 0.00764 -0.00275 53 2S -0.00759 0.02097 0.03890 -0.00296 -0.00447 54 8 O 1S -0.00192 0.00455 0.00967 -0.00269 -0.00215 55 2S 0.00760 -0.01530 -0.02095 0.01995 0.00723 56 2PX -0.00791 0.01815 -0.01610 -0.05789 -0.00199 57 2PY 0.02363 -0.05741 -0.02570 0.05349 0.01380 58 2PZ 0.00176 0.00384 -0.01495 -0.00185 -0.15606 59 3S -0.00169 -0.00254 -0.06430 -0.02610 -0.00045 60 3PX -0.00540 0.01102 -0.00549 -0.03673 -0.00446 61 3PY 0.01497 -0.03899 -0.02333 0.03440 0.00447 62 3PZ 0.00026 0.00434 -0.01729 -0.00443 -0.14478 63 4XX 0.00058 -0.00025 0.00243 0.00182 -0.00060 64 4YY 0.00129 -0.00242 0.00077 0.00246 0.00069 65 4ZZ 0.00094 -0.00113 0.00079 0.00423 0.00075 66 4XY 0.00135 -0.00305 -0.00175 0.00720 0.00025 67 4XZ 0.00007 -0.00029 -0.00105 0.00003 -0.00712 68 4YZ 0.00004 -0.00021 -0.00076 -0.00041 -0.00178 69 9 O 1S 0.00607 -0.00652 -0.03494 -0.00961 0.00623 70 2S -0.00886 0.00811 0.08174 0.03297 -0.01118 71 2PX 0.06663 -0.13993 -0.30548 -0.13731 0.02984 72 2PY 0.02561 -0.05516 -0.11767 -0.04126 0.02771 73 2PZ -0.00848 0.02193 0.04377 0.01530 0.05439 74 3S 0.00055 -0.01760 0.06114 -0.03309 -0.03571 75 3PX 0.03482 -0.07027 -0.16420 -0.07363 0.00976 76 3PY 0.02148 -0.04274 -0.08157 -0.03038 0.02856 77 3PZ -0.00629 0.01549 0.02750 0.00671 0.00117 78 4XX -0.00581 0.00982 0.00098 0.00903 -0.00124 79 4YY -0.00040 0.00091 0.00631 0.00051 -0.00161 80 4ZZ 0.00315 -0.00444 -0.00351 0.00312 0.00500 81 4XY -0.00589 0.01112 0.01648 -0.00408 -0.00193 82 4XZ 0.00168 -0.00302 -0.00445 -0.00177 -0.01054 83 4YZ 0.00107 -0.00180 -0.00359 -0.00023 -0.00610 21 22 23 24 25 21 3S 0.22683 22 3PX -0.04277 0.03742 23 3PY -0.00850 -0.00119 0.03383 24 3PZ 0.01023 0.02043 0.00199 0.17659 25 4XX -0.00283 0.00099 0.00351 -0.00068 0.00269 26 4YY 0.00260 -0.00092 -0.00051 -0.00012 -0.00118 27 4ZZ -0.01112 0.00136 -0.00079 -0.00012 -0.00025 28 4XY -0.01089 0.00545 0.00062 -0.00098 0.00053 29 4XZ -0.00015 -0.00010 -0.00028 -0.00024 -0.00015 30 4YZ 0.00015 -0.00130 -0.00009 -0.01006 0.00003 31 3 C 1S -0.00700 -0.00619 0.00857 -0.00039 0.00467 32 2S 0.02908 0.01253 -0.02490 -0.00186 -0.01080 33 2PX 0.01253 0.03365 0.00216 0.01572 -0.00110 34 2PY 0.14209 -0.02617 -0.07244 -0.00166 -0.01625 35 2PZ 0.00859 0.01731 0.00052 0.21585 -0.00091 36 3S -0.02460 0.01496 -0.00756 0.00490 -0.00913 37 3PX 0.01496 0.00599 0.00137 0.01307 0.00263 38 3PY 0.00756 -0.00137 -0.00918 -0.00002 -0.00443 39 3PZ 0.00489 0.01308 0.00003 0.14270 -0.00108 40 4XX -0.00913 0.00263 0.00443 -0.00108 0.00073 41 4YY 0.00799 -0.00218 -0.00225 -0.00057 0.00002 42 4ZZ -0.00197 -0.00072 0.00102 0.00124 0.00035 43 4XY -0.00791 0.00276 0.00053 0.00171 0.00046 44 4XZ 0.00053 -0.00155 -0.00018 -0.00550 0.00009 45 4YZ 0.00101 0.00171 -0.00003 0.01366 -0.00012 46 4 H 1S 0.00778 0.00726 0.00244 0.00803 -0.00201 47 2S 0.00637 0.01039 -0.00105 0.04740 -0.00299 48 5 H 1S 0.12982 -0.06122 0.04494 0.00285 0.00217 49 2S 0.05331 -0.03819 0.03594 0.00473 0.00210 50 6 H 1S -0.05921 0.00679 0.01965 0.00045 0.00401 51 2S -0.05454 0.00676 0.02208 0.00308 0.00706 52 7 H 1S 0.02504 0.01308 0.00933 -0.00411 -0.00150 53 2S 0.02316 0.01286 0.00553 -0.00943 -0.00072 54 8 O 1S -0.02148 -0.00033 0.00897 -0.00131 0.00009 55 2S 0.04454 0.00554 -0.01709 0.00418 0.00019 56 2PX 0.01110 -0.03195 -0.01550 -0.00261 0.00109 57 2PY -0.12662 0.04138 0.06075 0.00939 -0.00111 58 2PZ -0.00790 -0.02763 0.00828 -0.14719 0.00241 59 3S 0.08001 -0.01495 -0.03747 -0.00152 -0.00359 60 3PX 0.00837 -0.01896 -0.01147 -0.00404 0.00086 61 3PY -0.08247 0.02610 0.04034 0.00316 -0.00145 62 3PZ -0.00410 -0.02366 0.00492 -0.12720 0.00156 63 4XX 0.00004 0.00171 0.00089 -0.00031 -0.00009 64 4YY -0.00738 0.00217 0.00284 0.00063 0.00029 65 4ZZ -0.00096 -0.00069 0.00103 0.00003 0.00025 66 4XY -0.00085 -0.00195 0.00098 0.00007 0.00057 67 4XZ -0.00023 -0.00063 -0.00017 -0.00400 0.00001 68 4YZ -0.00112 -0.00045 0.00065 -0.00298 0.00003 69 9 O 1S 0.02926 0.00828 -0.01333 0.00132 -0.00603 70 2S -0.07851 -0.02337 0.02887 -0.00028 0.01461 71 2PX -0.07379 -0.07399 -0.03677 0.00147 -0.01731 72 2PY -0.05373 0.01560 0.04946 0.01149 -0.02256 73 2PZ 0.01544 0.01214 0.00719 0.01371 0.00694 74 3S -0.10789 -0.03158 0.02236 -0.01800 0.00958 75 3PX -0.03705 -0.03951 -0.01731 -0.00410 -0.00979 76 3PY -0.04184 0.01009 0.03134 0.01412 -0.01472 77 3PZ 0.00989 0.00596 0.00478 -0.01544 0.00466 78 4XX 0.00791 -0.00059 0.00288 -0.00057 0.00032 79 4YY 0.00073 -0.00021 -0.00308 -0.00076 0.00122 80 4ZZ -0.00096 0.00118 0.00078 0.00281 -0.00039 81 4XY 0.00684 0.00326 -0.00158 -0.00033 0.00053 82 4XZ -0.00218 -0.00155 -0.00062 -0.00682 -0.00025 83 4YZ -0.00122 -0.00049 0.00033 -0.00321 -0.00051 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY -0.00032 0.00011 0.00271 29 4XZ 0.00026 -0.00009 0.00000 0.00124 30 4YZ 0.00011 -0.00011 -0.00006 0.00069 0.00114 31 3 C 1S -0.00538 0.00215 -0.00074 -0.00037 0.00013 32 2S 0.01023 -0.00456 0.00197 0.00115 0.00012 33 2PX 0.00199 -0.00051 -0.00986 -0.00032 -0.00102 34 2PY 0.00660 -0.00691 -0.00450 0.00165 0.00068 35 2PZ -0.00107 0.00137 -0.00167 -0.00572 -0.01965 36 3S 0.00799 -0.00197 0.00791 0.00053 -0.00101 37 3PX -0.00218 -0.00073 -0.00276 -0.00155 -0.00171 38 3PY 0.00225 -0.00102 0.00053 0.00018 -0.00003 39 3PZ -0.00057 0.00124 -0.00171 -0.00550 -0.01366 40 4XX 0.00002 0.00035 -0.00046 0.00009 0.00012 41 4YY -0.00014 -0.00047 0.00027 -0.00002 -0.00002 42 4ZZ -0.00047 0.00029 0.00009 -0.00007 -0.00003 43 4XY -0.00027 -0.00009 0.00119 -0.00009 -0.00015 44 4XZ -0.00002 -0.00007 0.00009 0.00035 0.00009 45 4YZ 0.00002 0.00003 -0.00015 -0.00009 -0.00073 46 4 H 1S -0.00026 0.00092 0.00023 -0.00323 -0.00238 47 2S -0.00031 0.00165 0.00069 -0.00766 -0.00612 48 5 H 1S 0.00162 -0.00581 -0.01625 -0.00046 0.00092 49 2S 0.00071 -0.00140 -0.01327 -0.00042 0.00061 50 6 H 1S -0.00022 0.00084 0.00767 -0.00045 -0.00043 51 2S -0.00316 0.00091 0.00584 -0.00122 -0.00074 52 7 H 1S 0.00082 -0.00104 0.00140 0.00195 0.00132 53 2S 0.00110 -0.00180 0.00265 0.00423 0.00210 54 8 O 1S -0.00126 -0.00026 0.00036 -0.00010 -0.00019 55 2S 0.00201 0.00060 -0.00052 0.00026 0.00027 56 2PX -0.00431 -0.00011 0.01028 0.00050 -0.00072 57 2PY 0.00625 0.00020 -0.00505 0.00081 0.00128 58 2PZ 0.00123 -0.00043 -0.00106 0.00569 0.00054 59 3S 0.00335 0.00101 -0.00056 0.00168 0.00183 60 3PX -0.00238 -0.00022 0.00611 0.00084 0.00008 61 3PY 0.00470 0.00025 -0.00313 0.00089 0.00139 62 3PZ 0.00110 -0.00042 -0.00072 0.00467 0.00240 63 4XX 0.00021 -0.00004 0.00040 0.00004 0.00004 64 4YY 0.00008 -0.00007 -0.00052 0.00002 0.00009 65 4ZZ -0.00025 0.00009 0.00018 -0.00007 -0.00024 66 4XY -0.00051 0.00018 0.00051 0.00000 -0.00005 67 4XZ -0.00007 0.00001 0.00017 0.00000 0.00044 68 4YZ 0.00013 -0.00001 -0.00013 0.00023 -0.00019 69 9 O 1S 0.00209 0.00205 -0.00674 0.00145 0.00085 70 2S -0.00474 -0.00418 0.01535 -0.00321 -0.00203 71 2PX 0.00957 0.01141 -0.01831 0.00582 0.00296 72 2PY 0.01694 0.00371 0.01500 0.00417 0.00022 73 2PZ 0.00097 -0.00697 0.00516 0.03041 0.01749 74 3S -0.00177 -0.00230 0.02179 -0.00368 -0.00222 75 3PX 0.00575 0.00578 -0.00870 0.00330 0.00172 76 3PY 0.01110 0.00271 0.00870 0.00313 0.00010 77 3PZ 0.00097 -0.00496 0.00424 0.02182 0.01412 78 4XX -0.00002 -0.00056 0.00012 -0.00013 -0.00002 79 4YY -0.00092 -0.00010 -0.00115 -0.00023 0.00000 80 4ZZ 0.00022 0.00025 -0.00011 0.00048 0.00011 81 4XY -0.00038 -0.00072 0.00063 -0.00027 -0.00012 82 4XZ 0.00006 0.00028 -0.00017 -0.00038 0.00018 83 4YZ 0.00014 0.00033 -0.00009 -0.00115 -0.00046 31 32 33 34 35 31 3 C 1S 2.05167 32 2S -0.06553 0.33423 33 2PX 0.01791 -0.02988 0.34549 34 2PY -0.00893 0.01673 0.04482 0.43274 35 2PZ -0.00166 -0.00115 0.00843 -0.00872 0.39321 36 3S -0.14370 0.24690 -0.07113 -0.00099 0.01485 37 3PX 0.02242 -0.04512 0.08640 0.01315 0.02567 38 3PY -0.00326 -0.00019 0.01655 0.10211 -0.00315 39 3PZ -0.00298 0.00271 0.01944 -0.00784 0.26076 40 4XX -0.01800 -0.00061 0.01469 -0.02033 -0.00202 41 4YY -0.01931 0.00148 -0.01019 0.00877 0.00075 42 4ZZ -0.01089 -0.01794 -0.00277 0.00123 0.00020 43 4XY -0.00389 0.00798 -0.02019 -0.00412 0.00262 44 4XZ 0.00045 -0.00105 -0.00225 0.00233 0.00156 45 4YZ -0.00003 -0.00017 0.00296 -0.00019 0.01467 46 4 H 1S -0.00093 -0.00106 0.00473 -0.00570 0.00277 47 2S -0.00024 -0.00336 0.00648 -0.00229 0.05077 48 5 H 1S 0.01715 -0.03815 0.00484 -0.04717 -0.00034 49 2S 0.01906 -0.04059 0.02236 -0.08006 0.00115 50 6 H 1S -0.06804 0.13463 -0.18503 -0.18501 0.01051 51 2S -0.01829 0.04263 -0.14243 -0.15538 0.01249 52 7 H 1S -0.00657 0.01728 0.02802 -0.00764 -0.00275 53 2S -0.00759 0.02097 0.03890 0.00296 -0.00447 54 8 O 1S 0.00607 -0.00652 -0.03494 0.00961 0.00624 55 2S -0.00886 0.00811 0.08174 -0.03297 -0.01118 56 2PX 0.06663 -0.13993 -0.30547 0.13731 0.02986 57 2PY -0.02561 0.05516 0.11767 -0.04126 -0.02771 58 2PZ -0.00848 0.02194 0.04380 -0.01531 0.05438 59 3S 0.00055 -0.01761 0.06113 0.03308 -0.03569 60 3PX 0.03482 -0.07027 -0.16420 0.07363 0.00976 61 3PY -0.02147 0.04274 0.08156 -0.03038 -0.02856 62 3PZ -0.00630 0.01550 0.02752 -0.00672 0.00116 63 4XX -0.00581 0.00982 0.00098 -0.00903 -0.00124 64 4YY -0.00040 0.00091 0.00631 -0.00051 -0.00161 65 4ZZ 0.00315 -0.00444 -0.00351 -0.00312 0.00500 66 4XY 0.00589 -0.01112 -0.01648 -0.00408 0.00193 67 4XZ 0.00168 -0.00302 -0.00445 0.00177 -0.01054 68 4YZ -0.00107 0.00180 0.00359 -0.00023 0.00610 69 9 O 1S -0.00192 0.00455 0.00967 0.00269 -0.00214 70 2S 0.00760 -0.01530 -0.02095 -0.01995 0.00722 71 2PX -0.00791 0.01815 -0.01610 0.05789 -0.00198 72 2PY -0.02363 0.05741 0.02570 0.05349 -0.01380 73 2PZ 0.00176 0.00383 -0.01496 0.00184 -0.15607 74 3S -0.00169 -0.00254 -0.06430 0.02610 -0.00048 75 3PX -0.00540 0.01102 -0.00548 0.03673 -0.00445 76 3PY -0.01497 0.03899 0.02333 0.03440 -0.00446 77 3PZ 0.00026 0.00433 -0.01729 0.00442 -0.14478 78 4XX 0.00058 -0.00025 0.00243 -0.00182 -0.00060 79 4YY 0.00129 -0.00242 0.00077 -0.00246 0.00069 80 4ZZ 0.00094 -0.00113 0.00079 -0.00423 0.00076 81 4XY -0.00135 0.00305 0.00175 0.00720 -0.00025 82 4XZ 0.00007 -0.00029 -0.00105 -0.00003 -0.00712 83 4YZ -0.00004 0.00021 0.00076 -0.00041 0.00178 36 37 38 39 40 36 3S 0.22683 37 3PX -0.04277 0.03741 38 3PY 0.00850 0.00119 0.03383 39 3PZ 0.01024 0.02042 -0.00199 0.17659 40 4XX -0.00283 0.00099 -0.00351 -0.00068 0.00269 41 4YY 0.00260 -0.00092 0.00051 -0.00012 -0.00118 42 4ZZ -0.01112 0.00136 0.00079 -0.00012 -0.00025 43 4XY 0.01089 -0.00545 0.00062 0.00098 -0.00053 44 4XZ -0.00015 -0.00010 0.00028 -0.00024 -0.00015 45 4YZ -0.00015 0.00130 -0.00009 0.01006 -0.00003 46 4 H 1S 0.00778 0.00726 -0.00244 0.00803 -0.00201 47 2S 0.00637 0.01037 0.00105 0.04740 -0.00299 48 5 H 1S -0.05921 0.00680 -0.01965 0.00045 0.00401 49 2S -0.05454 0.00676 -0.02208 0.00310 0.00706 50 6 H 1S 0.12982 -0.06122 -0.04494 0.00285 0.00217 51 2S 0.05331 -0.03819 -0.03593 0.00472 0.00210 52 7 H 1S 0.02504 0.01308 -0.00933 -0.00412 -0.00150 53 2S 0.02316 0.01287 -0.00553 -0.00943 -0.00072 54 8 O 1S 0.02926 0.00828 0.01333 0.00131 -0.00603 55 2S -0.07851 -0.02337 -0.02887 -0.00027 0.01461 56 2PX -0.07379 -0.07399 0.03677 0.00147 -0.01731 57 2PY 0.05373 -0.01560 0.04946 -0.01149 0.02256 58 2PZ 0.01547 0.01218 -0.00718 0.01370 0.00694 59 3S -0.10790 -0.03158 -0.02236 -0.01798 0.00958 60 3PX -0.03705 -0.03951 0.01731 -0.00411 -0.00979 61 3PY 0.04184 -0.01009 0.03135 -0.01411 0.01472 62 3PZ 0.00991 0.00599 -0.00478 -0.01545 0.00466 63 4XX 0.00791 -0.00059 -0.00288 -0.00057 0.00032 64 4YY 0.00073 -0.00021 0.00308 -0.00076 0.00122 65 4ZZ -0.00095 0.00118 -0.00078 0.00281 -0.00039 66 4XY -0.00684 -0.00326 -0.00158 0.00033 -0.00053 67 4XZ -0.00218 -0.00155 0.00062 -0.00681 -0.00025 68 4YZ 0.00122 0.00049 0.00033 0.00321 0.00051 69 9 O 1S -0.02148 -0.00033 -0.00897 -0.00130 0.00009 70 2S 0.04454 0.00554 0.01709 0.00418 0.00019 71 2PX 0.01110 -0.03195 0.01550 -0.00260 0.00109 72 2PY 0.12662 -0.04138 0.06075 -0.00939 0.00111 73 2PZ -0.00789 -0.02760 -0.00827 -0.14720 0.00241 74 3S 0.08001 -0.01495 0.03747 -0.00155 -0.00359 75 3PX 0.00837 -0.01896 0.01147 -0.00403 0.00086 76 3PY 0.08247 -0.02610 0.04034 -0.00316 0.00145 77 3PZ -0.00409 -0.02364 -0.00492 -0.12720 0.00156 78 4XX 0.00004 0.00171 -0.00089 -0.00031 -0.00009 79 4YY -0.00738 0.00217 -0.00284 0.00063 0.00029 80 4ZZ -0.00096 -0.00069 -0.00103 0.00003 0.00025 81 4XY 0.00085 0.00195 0.00098 -0.00007 -0.00057 82 4XZ -0.00023 -0.00063 0.00017 -0.00400 0.00001 83 4YZ 0.00112 0.00045 0.00065 0.00298 -0.00003 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY 0.00032 -0.00011 0.00271 44 4XZ 0.00026 -0.00009 0.00000 0.00124 45 4YZ -0.00011 0.00011 -0.00006 -0.00069 0.00114 46 4 H 1S -0.00026 0.00092 -0.00023 -0.00323 0.00238 47 2S -0.00031 0.00165 -0.00069 -0.00766 0.00612 48 5 H 1S -0.00022 0.00084 -0.00767 -0.00045 0.00043 49 2S -0.00316 0.00091 -0.00584 -0.00122 0.00074 50 6 H 1S 0.00162 -0.00581 0.01625 -0.00046 -0.00093 51 2S 0.00071 -0.00140 0.01327 -0.00042 -0.00061 52 7 H 1S 0.00082 -0.00104 -0.00140 0.00195 -0.00132 53 2S 0.00110 -0.00180 -0.00265 0.00423 -0.00210 54 8 O 1S 0.00209 0.00205 0.00674 0.00145 -0.00085 55 2S -0.00474 -0.00418 -0.01535 -0.00321 0.00204 56 2PX 0.00957 0.01141 0.01831 0.00583 -0.00296 57 2PY -0.01694 -0.00371 0.01500 -0.00418 0.00022 58 2PZ 0.00097 -0.00698 -0.00516 0.03041 -0.01749 59 3S -0.00177 -0.00230 -0.02179 -0.00369 0.00222 60 3PX 0.00575 0.00577 0.00870 0.00331 -0.00173 61 3PY -0.01110 -0.00271 0.00870 -0.00313 0.00010 62 3PZ 0.00097 -0.00496 -0.00424 0.02182 -0.01412 63 4XX -0.00002 -0.00056 -0.00012 -0.00013 0.00002 64 4YY -0.00092 -0.00010 0.00115 -0.00023 0.00000 65 4ZZ 0.00022 0.00025 0.00011 0.00048 -0.00011 66 4XY 0.00038 0.00072 0.00063 0.00027 -0.00012 67 4XZ 0.00006 0.00028 0.00017 -0.00038 -0.00018 68 4YZ -0.00014 -0.00033 -0.00009 0.00115 -0.00046 69 9 O 1S -0.00126 -0.00026 -0.00036 -0.00010 0.00019 70 2S 0.00201 0.00060 0.00052 0.00026 -0.00027 71 2PX -0.00431 -0.00011 -0.01028 0.00050 0.00072 72 2PY -0.00625 -0.00020 -0.00505 -0.00081 0.00128 73 2PZ 0.00123 -0.00043 0.00106 0.00569 -0.00054 74 3S 0.00335 0.00101 0.00056 0.00168 -0.00183 75 3PX -0.00238 -0.00022 -0.00611 0.00084 -0.00008 76 3PY -0.00470 -0.00025 -0.00313 -0.00089 0.00139 77 3PZ 0.00110 -0.00042 0.00072 0.00467 -0.00240 78 4XX 0.00021 -0.00004 -0.00040 0.00004 -0.00004 79 4YY 0.00008 -0.00007 0.00052 0.00002 -0.00009 80 4ZZ -0.00025 0.00009 -0.00018 -0.00007 0.00024 81 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00005 82 4XZ -0.00007 0.00001 -0.00017 0.00000 -0.00044 83 4YZ -0.00013 0.00001 -0.00013 -0.00023 -0.00019 46 47 48 49 50 46 4 H 1S 0.22344 47 2S 0.18699 0.20607 48 5 H 1S -0.00132 -0.00376 0.21356 49 2S -0.00112 -0.00134 0.14953 0.11910 50 6 H 1S -0.00132 -0.00376 -0.00652 0.00105 0.21356 51 2S -0.00112 -0.00135 0.00105 0.00852 0.14953 52 7 H 1S -0.04210 -0.08430 -0.00629 -0.01379 -0.00629 53 2S -0.07741 -0.10867 -0.01450 -0.02127 -0.01450 54 8 O 1S 0.00799 0.00112 -0.00347 -0.00279 0.01449 55 2S -0.01949 -0.00396 0.01115 0.01115 -0.03110 56 2PX -0.02515 -0.03340 -0.03052 -0.05181 0.04071 57 2PY -0.01312 -0.03164 0.02428 0.05687 0.02157 58 2PZ -0.08184 -0.18649 0.00494 -0.00378 -0.00917 59 3S -0.03793 -0.00679 0.01204 0.00150 -0.06949 60 3PX -0.01943 -0.02248 -0.02015 -0.03212 0.02152 61 3PY -0.00932 -0.02026 0.01711 0.03785 0.01368 62 3PZ -0.07502 -0.15201 0.00460 -0.00297 -0.00856 63 4XX 0.00139 0.00056 -0.00093 -0.00081 0.00630 64 4YY -0.00023 -0.00243 0.00112 0.00328 0.00044 65 4ZZ 0.00140 0.00063 0.00053 0.00013 0.00092 66 4XY 0.00084 -0.00093 0.00129 0.00025 0.00473 67 4XZ 0.00492 0.00454 -0.00014 -0.00029 -0.00001 68 4YZ 0.00111 -0.00350 0.00029 0.00032 -0.00051 69 9 O 1S 0.00800 0.00112 0.01449 0.01794 -0.00347 70 2S -0.01949 -0.00396 -0.03110 -0.03779 0.01115 71 2PX -0.02515 -0.03340 0.04071 0.06386 -0.03052 72 2PY 0.01312 0.03165 -0.02157 -0.02941 -0.02428 73 2PZ -0.08184 -0.18650 -0.00917 -0.01755 0.00495 74 3S -0.03794 -0.00681 -0.06949 -0.07345 0.01204 75 3PX -0.01943 -0.02247 0.02152 0.03153 -0.02015 76 3PY 0.00933 0.02027 -0.01367 -0.01574 -0.01711 77 3PZ -0.07502 -0.15201 -0.00856 -0.01527 0.00460 78 4XX 0.00139 0.00056 0.00630 0.00262 -0.00093 79 4YY -0.00023 -0.00243 0.00044 0.00211 0.00112 80 4ZZ 0.00141 0.00063 0.00092 0.00157 0.00053 81 4XY -0.00084 0.00093 -0.00473 -0.00584 -0.00129 82 4XZ 0.00492 0.00454 -0.00001 0.00061 -0.00014 83 4YZ -0.00111 0.00350 0.00051 0.00077 -0.00029 51 52 53 54 55 51 2S 0.11910 52 7 H 1S -0.01378 0.22275 53 2S -0.02127 0.16607 0.14760 54 8 O 1S 0.01794 0.01117 0.00689 2.07557 55 2S -0.03779 -0.02554 -0.01507 -0.17852 0.50683 56 2PX 0.06386 -0.03389 -0.04389 -0.01330 0.02548 57 2PY 0.02941 -0.01497 -0.03380 0.03957 -0.07569 58 2PZ -0.01755 0.05322 0.11018 0.00866 -0.01514 59 3S -0.07344 -0.04936 -0.02526 -0.24249 0.58814 60 3PX 0.03153 -0.02120 -0.02131 -0.01151 0.02251 61 3PY 0.01574 -0.00723 -0.01846 0.02588 -0.05043 62 3PZ -0.01526 0.04884 0.08942 0.00586 -0.01071 63 4XX 0.00262 0.00608 0.00494 -0.01780 0.00294 64 4YY 0.00211 -0.00014 -0.00238 -0.01286 -0.00769 65 4ZZ 0.00157 -0.00041 0.00038 -0.01141 -0.01060 66 4XY 0.00584 0.00201 -0.00030 -0.00204 0.00452 67 4XZ 0.00061 -0.00378 -0.00461 -0.00035 0.00061 68 4YZ -0.00077 -0.00101 0.00126 -0.00017 0.00046 69 9 O 1S -0.00279 0.01117 0.00689 0.00082 -0.00172 70 2S 0.01115 -0.02554 -0.01507 -0.00172 0.00500 71 2PX -0.05181 -0.03389 -0.04389 -0.00949 0.01620 72 2PY -0.05686 0.01497 0.03380 -0.01098 0.02769 73 2PZ -0.00376 0.05322 0.11018 -0.00340 0.00829 74 3S 0.00150 -0.04935 -0.02525 -0.01165 0.02380 75 3PX -0.03212 -0.02120 -0.02131 -0.01112 0.02273 76 3PY -0.03785 0.00723 0.01845 -0.00504 0.01309 77 3PZ -0.00295 0.04884 0.08942 -0.00348 0.00763 78 4XX -0.00081 0.00608 0.00494 0.00022 -0.00030 79 4YY 0.00328 -0.00014 -0.00238 0.00040 -0.00121 80 4ZZ 0.00013 -0.00042 0.00038 -0.00035 0.00118 81 4XY -0.00025 -0.00201 0.00030 0.00115 -0.00272 82 4XZ -0.00029 -0.00378 -0.00461 -0.00020 0.00022 83 4YZ -0.00032 0.00101 -0.00126 0.00004 -0.00004 56 57 58 59 60 56 2PX 0.53938 57 2PY -0.04148 0.66561 58 2PZ 0.00437 -0.03123 0.82257 59 3S 0.07515 -0.20804 -0.05189 0.73213 60 3PX 0.27964 -0.05375 0.00561 0.05763 0.14772 61 3PY -0.04607 0.42344 -0.02858 -0.13285 -0.04381 62 3PZ 0.00303 -0.02907 0.58735 -0.03134 0.00519 63 4XX -0.01169 -0.00478 0.00002 0.00202 -0.00577 64 4YY 0.00067 0.04117 -0.00280 -0.01652 -0.00177 65 4ZZ 0.00159 -0.00710 0.01049 -0.01145 0.00093 66 4XY 0.02463 -0.00840 0.00055 0.00677 0.01292 67 4XZ 0.00570 0.00016 -0.01242 0.00227 0.00299 68 4YZ -0.00007 0.00503 0.03195 -0.00229 -0.00028 69 9 O 1S -0.00949 0.01098 -0.00341 -0.01165 -0.01112 70 2S 0.01620 -0.02769 0.00828 0.02380 0.02273 71 2PX -0.01378 0.00422 0.01586 0.07768 -0.00254 72 2PY -0.00422 0.13653 -0.00554 0.06408 -0.00346 73 2PZ 0.01586 0.00554 0.04994 0.03228 0.02493 74 3S 0.07769 -0.06408 0.03232 0.07573 0.06005 75 3PX -0.00254 0.00346 0.02492 0.06005 0.00183 76 3PY -0.01042 0.10661 -0.01128 0.03350 -0.00689 77 3PZ 0.01822 0.00250 0.05056 0.02804 0.02202 78 4XX -0.00453 -0.00460 0.00177 -0.00087 -0.00233 79 4YY 0.00053 0.00241 0.00079 -0.00546 -0.00026 80 4ZZ -0.00231 0.00074 -0.00218 0.00149 -0.00129 81 4XY 0.00039 -0.00392 -0.00149 -0.00415 0.00030 82 4XZ -0.00036 -0.00074 0.00127 0.00089 -0.00029 83 4YZ -0.00112 0.00148 -0.00160 -0.00044 -0.00123 61 62 63 64 65 61 3PY 0.27123 62 3PZ -0.02340 0.42480 63 4XX -0.00238 0.00021 0.00097 64 4YY 0.02575 -0.00245 -0.00037 0.00294 65 4ZZ -0.00470 0.00701 0.00007 -0.00030 0.00072 66 4XY -0.00627 0.00038 -0.00031 -0.00034 0.00022 67 4XZ 0.00021 -0.00826 -0.00016 0.00006 -0.00018 68 4YZ 0.00270 0.02190 -0.00009 0.00028 0.00038 69 9 O 1S 0.00504 -0.00348 0.00022 0.00040 -0.00035 70 2S -0.01309 0.00763 -0.00030 -0.00121 0.00118 71 2PX 0.01042 0.01822 -0.00453 0.00053 -0.00231 72 2PY 0.10661 -0.00249 0.00460 -0.00241 -0.00074 73 2PZ 0.01128 0.05056 0.00177 0.00079 -0.00217 74 3S -0.03350 0.02807 -0.00087 -0.00546 0.00149 75 3PX 0.00689 0.02201 -0.00233 -0.00026 -0.00129 76 3PY 0.08069 -0.00788 0.00264 -0.00018 -0.00077 77 3PZ 0.00788 0.05167 0.00145 0.00033 -0.00186 78 4XX -0.00264 0.00145 0.00037 -0.00039 0.00013 79 4YY 0.00018 0.00033 -0.00039 0.00088 -0.00013 80 4ZZ 0.00077 -0.00186 0.00013 -0.00013 0.00003 81 4XY -0.00302 -0.00128 0.00001 -0.00016 0.00002 82 4XZ -0.00037 0.00132 -0.00008 -0.00005 0.00000 83 4YZ 0.00097 -0.00088 0.00003 -0.00005 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00026 0.00061 68 4YZ -0.00006 -0.00049 0.00148 69 9 O 1S -0.00115 -0.00020 -0.00004 2.07557 70 2S 0.00272 0.00022 0.00004 -0.17852 0.50683 71 2PX -0.00039 -0.00036 0.00112 -0.01330 0.02548 72 2PY -0.00392 0.00074 0.00148 -0.03957 0.07569 73 2PZ 0.00149 0.00127 0.00160 0.00866 -0.01514 74 3S 0.00415 0.00089 0.00044 -0.24249 0.58814 75 3PX -0.00030 -0.00029 0.00123 -0.01151 0.02251 76 3PY -0.00302 0.00037 0.00097 -0.02588 0.05043 77 3PZ 0.00128 0.00132 0.00088 0.00586 -0.01070 78 4XX -0.00001 -0.00008 -0.00003 -0.01780 0.00294 79 4YY 0.00016 -0.00005 0.00005 -0.01286 -0.00769 80 4ZZ -0.00002 0.00000 0.00000 -0.01141 -0.01060 81 4XY -0.00037 0.00001 -0.00011 0.00204 -0.00452 82 4XZ -0.00001 0.00030 0.00005 -0.00035 0.00061 83 4YZ -0.00011 -0.00005 -0.00020 0.00017 -0.00046 71 72 73 74 75 71 2PX 0.53938 72 2PY 0.04148 0.66561 73 2PZ 0.00435 0.03121 0.82257 74 3S 0.07515 0.20804 -0.05184 0.73213 75 3PX 0.27964 0.05375 0.00559 0.05763 0.14772 76 3PY 0.04607 0.42344 0.02856 0.13285 0.04381 77 3PZ 0.00301 0.02905 0.58735 -0.03130 0.00517 78 4XX -0.01169 0.00478 0.00002 0.00202 -0.00577 79 4YY 0.00067 -0.04117 -0.00280 -0.01652 -0.00177 80 4ZZ 0.00159 0.00710 0.01048 -0.01145 0.00093 81 4XY -0.02463 -0.00840 -0.00055 -0.00677 -0.01292 82 4XZ 0.00569 -0.00016 -0.01242 0.00227 0.00299 83 4YZ 0.00007 0.00503 -0.03195 0.00229 0.00028 76 77 78 79 80 76 3PY 0.27123 77 3PZ 0.02339 0.42481 78 4XX 0.00238 0.00021 0.00097 79 4YY -0.02575 -0.00245 -0.00037 0.00294 80 4ZZ 0.00470 0.00700 0.00007 -0.00030 0.00072 81 4XY -0.00627 -0.00038 0.00031 0.00034 -0.00022 82 4XZ -0.00021 -0.00826 -0.00016 0.00006 -0.00018 83 4YZ 0.00270 -0.02190 0.00009 -0.00028 -0.00038 81 82 83 81 4XY 0.00164 82 4XZ -0.00026 0.00061 83 4YZ -0.00006 0.00049 0.00148 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04978 2 2S -0.01428 0.34362 3 2PX 0.00000 0.00000 0.38880 4 2PY 0.00000 0.00000 0.00000 0.29306 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46330 6 3S -0.02763 0.21085 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07974 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08884 10 4XX -0.00137 -0.00035 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 12 4ZZ -0.00143 0.00023 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 -0.00076 -0.00003 0.00000 18 2PX 0.00000 -0.00045 -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 -0.00011 21 3S 0.00009 -0.00158 -0.00606 0.00055 -0.00001 22 3PX 0.00017 -0.00126 -0.00407 -0.00277 0.00000 23 3PY 0.00005 -0.00067 0.00050 -0.00107 -0.00001 24 3PZ 0.00000 -0.00007 -0.00001 0.00002 -0.00084 25 4XX 0.00000 0.00007 0.00041 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 -0.00076 -0.00003 0.00000 33 2PX 0.00000 -0.00045 -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 -0.00011 36 3S 0.00009 -0.00158 -0.00606 0.00055 -0.00001 37 3PX 0.00017 -0.00126 -0.00407 -0.00277 0.00000 38 3PY 0.00005 -0.00067 0.00050 -0.00107 -0.00001 39 3PZ 0.00000 -0.00007 -0.00001 0.00002 -0.00084 40 4XX 0.00000 0.00007 0.00041 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 -0.00181 0.03175 0.00889 0.00000 0.09018 47 2S -0.00083 0.01262 0.00417 0.00000 0.05748 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 0.00017 0.00000 52 7 H 1S -0.00196 0.03455 0.05586 0.00000 0.04686 53 2S -0.00126 0.01876 0.02953 0.00000 0.02947 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 55 2S -0.00001 0.00018 0.00439 0.00801 0.00028 56 2PX -0.00009 0.00483 0.00348 0.01913 0.00056 57 2PY -0.00021 0.01227 0.02037 0.02308 0.00142 58 2PZ -0.00001 0.00041 0.00046 0.00126 -0.00017 59 3S 0.00083 -0.01390 0.00608 0.00745 0.00034 60 3PX -0.00064 0.00642 -0.00107 0.01970 0.00064 61 3PY -0.00292 0.02868 0.02748 0.01959 0.00211 62 3PZ -0.00007 0.00089 0.00052 0.00173 -0.00483 63 4XX -0.00001 0.00002 -0.00055 -0.00035 0.00005 64 4YY -0.00016 0.00276 0.00345 0.00191 0.00026 65 4ZZ 0.00000 -0.00014 -0.00020 -0.00018 0.00003 66 4XY -0.00012 0.00147 0.00008 0.00102 0.00010 67 4XZ 0.00000 0.00006 0.00002 0.00006 0.00051 68 4YZ -0.00001 0.00015 0.00020 0.00021 0.00067 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 70 2S -0.00001 0.00018 0.00439 0.00801 0.00028 71 2PX -0.00009 0.00483 0.00348 0.01913 0.00056 72 2PY -0.00021 0.01227 0.02037 0.02308 0.00142 73 2PZ -0.00001 0.00041 0.00046 0.00126 -0.00017 74 3S 0.00083 -0.01390 0.00608 0.00745 0.00034 75 3PX -0.00064 0.00642 -0.00107 0.01970 0.00064 76 3PY -0.00292 0.02868 0.02748 0.01960 0.00211 77 3PZ -0.00007 0.00089 0.00052 0.00173 -0.00483 78 4XX -0.00001 0.00002 -0.00055 -0.00035 0.00005 79 4YY -0.00016 0.00276 0.00345 0.00191 0.00026 80 4ZZ 0.00000 -0.00014 -0.00020 -0.00018 0.00003 81 4XY -0.00012 0.00147 0.00008 0.00102 0.00010 82 4XZ 0.00000 0.00006 0.00002 0.00006 0.00051 83 4YZ -0.00001 0.00015 0.00020 0.00021 0.00067 6 7 8 9 10 6 3S 0.22990 7 3PX 0.00000 0.05641 8 3PY 0.00000 0.00000 0.02649 9 3PZ 0.00000 0.00000 0.00000 0.06728 10 4XX -0.00019 0.00000 0.00000 0.00000 0.00188 11 4YY -0.00806 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00367 0.00000 0.00000 0.00000 -0.00008 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 -0.00128 -0.00381 -0.00038 -0.00002 0.00010 18 2PX -0.00330 -0.00361 -0.00317 -0.00004 0.00054 19 2PY -0.00114 -0.00111 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00022 0.00003 -0.00189 0.00000 21 3S -0.00108 -0.00879 0.00071 -0.00001 0.00012 22 3PX -0.00131 -0.00270 -0.00202 0.00003 0.00089 23 3PY -0.00149 0.00015 -0.00071 -0.00001 -0.00004 24 3PZ -0.00009 0.00034 0.00004 -0.00629 0.00001 25 4XX 0.00005 0.00065 -0.00013 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 -0.00004 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00128 -0.00381 -0.00038 -0.00002 0.00010 33 2PX -0.00330 -0.00361 -0.00317 -0.00004 0.00054 34 2PY -0.00114 -0.00111 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00022 0.00003 -0.00189 0.00000 36 3S -0.00108 -0.00879 0.00071 -0.00001 0.00012 37 3PX -0.00131 -0.00270 -0.00202 0.00003 0.00089 38 3PY -0.00149 0.00015 -0.00071 -0.00001 -0.00004 39 3PZ -0.00009 0.00034 0.00004 -0.00629 0.00001 40 4XX 0.00005 0.00065 -0.00013 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 -0.00004 0.00000 46 4 H 1S 0.04391 0.00428 0.00000 0.03782 -0.00101 47 2S 0.02835 0.00166 0.00000 0.02424 -0.00259 48 5 H 1S 0.00014 0.00024 0.00017 0.00000 0.00000 49 2S 0.00147 0.00234 0.00114 0.00001 -0.00001 50 6 H 1S 0.00014 0.00024 0.00017 0.00000 0.00000 51 2S 0.00147 0.00234 0.00114 0.00001 -0.00001 52 7 H 1S 0.03959 0.03196 0.00000 0.01789 0.00223 53 2S 0.02196 0.02639 0.00000 0.01401 0.00294 54 8 O 1S 0.00105 0.00015 -0.00014 -0.00001 0.00001 55 2S -0.01612 -0.00177 0.00054 0.00006 -0.00017 56 2PX 0.00296 -0.00127 0.00871 0.00013 -0.00038 57 2PY 0.00982 0.00758 0.00076 0.00051 0.00127 58 2PZ 0.00019 0.00000 0.00080 0.00827 0.00010 59 3S -0.05946 -0.00517 -0.00355 -0.00002 -0.00172 60 3PX 0.00194 -0.00385 0.01153 0.00006 -0.00102 61 3PY 0.02162 0.01172 -0.00006 0.00088 0.00258 62 3PZ 0.00018 -0.00027 0.00139 0.02060 0.00025 63 4XX 0.00023 -0.00073 -0.00020 0.00002 0.00001 64 4YY 0.00282 0.00155 0.00029 0.00011 0.00022 65 4ZZ 0.00014 0.00000 0.00023 -0.00006 -0.00001 66 4XY 0.00048 -0.00001 0.00009 0.00001 -0.00007 67 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 68 4YZ 0.00005 0.00003 0.00001 0.00058 0.00001 69 9 O 1S 0.00105 0.00015 -0.00014 -0.00001 0.00001 70 2S -0.01612 -0.00177 0.00054 0.00006 -0.00017 71 2PX 0.00296 -0.00127 0.00871 0.00013 -0.00038 72 2PY 0.00982 0.00758 0.00076 0.00051 0.00127 73 2PZ 0.00019 0.00000 0.00080 0.00827 0.00010 74 3S -0.05946 -0.00517 -0.00355 -0.00002 -0.00172 75 3PX 0.00194 -0.00385 0.01153 0.00007 -0.00102 76 3PY 0.02162 0.01172 -0.00006 0.00088 0.00258 77 3PZ 0.00018 -0.00027 0.00139 0.02060 0.00025 78 4XX 0.00023 -0.00073 -0.00020 0.00002 0.00001 79 4YY 0.00282 0.00155 0.00029 0.00011 0.00022 80 4ZZ 0.00014 0.00000 0.00023 -0.00006 -0.00001 81 4XY 0.00048 -0.00001 0.00009 0.00001 -0.00007 82 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 83 4YZ 0.00005 0.00003 0.00001 0.00058 0.00001 11 12 13 14 15 11 4YY 0.00354 12 4ZZ -0.00063 0.00241 13 4XY 0.00000 0.00000 0.00340 14 4XZ 0.00000 0.00000 0.00000 0.00276 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 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 0.00001 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00082 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 -0.00007 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 0.00001 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00082 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 -0.00007 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 -0.00151 0.00688 0.00000 0.00235 0.00000 47 2S -0.00376 0.00733 0.00000 0.00080 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 0.00024 0.00000 0.00536 0.00000 53 2S -0.00204 -0.00106 0.00000 0.00130 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00197 -0.00018 0.00186 0.00007 0.00017 56 2PX 0.00277 -0.00024 0.00064 0.00003 0.00024 57 2PY -0.00050 -0.00028 0.00434 0.00023 0.00035 58 2PZ 0.00034 0.00012 0.00026 0.00093 0.00123 59 3S 0.00609 -0.00138 0.00139 0.00007 0.00019 60 3PX 0.00380 -0.00112 -0.00001 0.00000 0.00013 61 3PY -0.00078 -0.00136 0.00180 0.00014 0.00015 62 3PZ 0.00064 -0.00021 0.00017 0.00193 0.00233 63 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 64 4YY -0.00006 -0.00007 0.00029 0.00003 0.00003 65 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 66 4XY 0.00019 -0.00003 0.00000 0.00000 0.00002 67 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 68 4YZ 0.00002 0.00001 0.00005 0.00007 0.00010 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00197 -0.00018 0.00186 0.00007 0.00017 71 2PX 0.00277 -0.00024 0.00064 0.00003 0.00024 72 2PY -0.00049 -0.00028 0.00434 0.00023 0.00035 73 2PZ 0.00034 0.00012 0.00026 0.00093 0.00123 74 3S 0.00609 -0.00138 0.00139 0.00007 0.00019 75 3PX 0.00380 -0.00112 -0.00001 0.00000 0.00013 76 3PY -0.00078 -0.00136 0.00180 0.00014 0.00015 77 3PZ 0.00063 -0.00021 0.00017 0.00193 0.00233 78 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 79 4YY -0.00006 -0.00007 0.00029 0.00003 0.00003 80 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 81 4XY 0.00019 -0.00003 0.00000 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 83 4YZ 0.00002 0.00001 0.00005 0.00007 0.00010 16 17 18 19 20 16 2 C 1S 2.05167 17 2S -0.01436 0.33423 18 2PX 0.00000 0.00000 0.34549 19 2PY 0.00000 0.00000 0.00000 0.43274 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39320 21 3S -0.02648 0.20055 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04923 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05818 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14857 25 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00105 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01274 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 0.01762 0.00000 0.05230 0.00000 33 2PX 0.00000 0.00000 0.00570 0.00000 0.00000 34 2PY -0.00403 0.05230 0.00000 0.10577 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04016 36 3S -0.00046 0.01064 0.00000 0.03630 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00112 0.01410 0.00000 0.01192 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05342 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00352 0.00000 0.00278 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00188 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 0.00375 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00019 -0.00002 0.00068 48 5 H 1S -0.00235 0.03785 0.05126 0.04716 0.00017 49 2S -0.00171 0.02052 0.02785 0.02795 0.00014 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00386 -0.00081 -0.00757 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00026 0.00065 0.00001 0.00002 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 0.00000 -0.00010 -0.00224 0.00127 0.00000 60 3PX 0.00004 -0.00075 0.00018 -0.00311 -0.00003 61 3PY 0.00014 -0.00370 -0.00198 -0.00314 -0.00004 62 3PZ 0.00000 0.00003 -0.00012 0.00004 -0.00386 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 -0.00070 -0.00007 -0.00001 70 2S -0.00002 0.00080 0.01302 0.00197 0.00020 71 2PX -0.00036 0.01707 0.05142 0.01111 0.00071 72 2PY -0.00005 0.00252 0.00952 -0.00072 0.00025 73 2PZ -0.00001 0.00030 0.00104 0.00014 0.00245 74 3S 0.00002 -0.00492 0.01612 -0.00327 0.00104 75 3PX -0.00365 0.03253 0.04211 0.01279 0.00050 76 3PY -0.00084 0.00741 0.01416 -0.00433 0.00055 77 3PZ -0.00007 0.00079 0.00141 0.00013 0.00024 78 4XX -0.00021 0.00272 0.00030 0.00164 0.00007 79 4YY 0.00000 0.00010 0.00107 0.00000 0.00003 80 4ZZ 0.00000 -0.00037 -0.00043 0.00014 0.00003 81 4XY -0.00014 0.00142 0.00299 0.00025 0.00005 82 4XZ -0.00001 0.00011 0.00024 0.00005 0.00152 83 4YZ 0.00000 0.00003 0.00009 0.00000 0.00033 21 22 23 24 25 21 3S 0.22683 22 3PX 0.00000 0.03742 23 3PY 0.00000 0.00000 0.03383 24 3PZ 0.00000 0.00000 0.00000 0.17659 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00164 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00701 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 -0.00046 0.00000 -0.00112 0.00000 0.00001 32 2S 0.01064 0.00000 0.01410 0.00000 -0.00105 33 2PX 0.00000 0.00833 0.00000 0.00000 0.00000 34 2PY 0.03630 0.00000 0.01192 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05342 0.00000 36 3S -0.01443 0.00000 0.00458 0.00000 -0.00239 37 3PX 0.00000 0.00352 0.00000 0.00000 0.00000 38 3PY 0.00458 0.00000 0.00036 0.00000 -0.00197 39 3PZ 0.00000 0.00000 0.00000 0.08375 0.00000 40 4XX -0.00239 0.00000 -0.00197 0.00000 0.00006 41 4YY 0.00286 0.00000 0.00095 0.00000 0.00000 42 4ZZ -0.00051 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00045 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 0.00222 0.00000 46 4 H 1S 0.00012 0.00034 -0.00003 0.00017 0.00000 47 2S 0.00063 0.00194 0.00005 0.00396 -0.00009 48 5 H 1S 0.04956 0.02322 0.01568 0.00006 0.00067 49 2S 0.03784 0.01631 0.01412 0.00012 0.00084 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01299 -0.00097 -0.00821 0.00003 0.00048 52 7 H 1S 0.00017 0.00032 -0.00005 0.00002 0.00000 53 2S 0.00140 0.00174 -0.00017 0.00028 -0.00001 54 8 O 1S -0.00013 0.00000 -0.00016 0.00000 0.00000 55 2S 0.00211 0.00045 0.00195 -0.00004 0.00000 56 2PX -0.00028 0.00059 -0.00094 -0.00001 0.00000 57 2PY -0.00442 0.00251 -0.00367 -0.00006 0.00000 58 2PZ -0.00002 -0.00013 -0.00006 -0.00357 0.00000 59 3S 0.01207 -0.00279 0.00980 0.00003 -0.00012 60 3PX -0.00123 0.00068 -0.00293 -0.00008 -0.00004 61 3PY -0.01705 0.00667 -0.00854 -0.00009 -0.00013 62 3PZ -0.00007 -0.00048 -0.00014 -0.01838 0.00001 63 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00066 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 0.00012 0.00000 68 4YZ -0.00001 0.00000 -0.00001 -0.00013 0.00000 69 9 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00909 0.00420 0.00001 0.00282 71 2PX 0.00908 0.00682 0.00295 0.00003 0.00375 72 2PY 0.00248 -0.00125 0.00457 0.00010 0.00268 73 2PZ 0.00021 0.00029 0.00006 0.00164 0.00024 74 3S -0.05058 -0.01832 0.00486 0.00115 0.00302 75 3PX 0.01699 0.00439 0.00368 -0.00026 0.00369 76 3PY 0.00718 -0.00214 0.01181 0.00033 0.00330 77 3PZ 0.00050 0.00037 0.00011 -0.00694 0.00031 78 4XX 0.00258 -0.00022 0.00058 0.00003 0.00011 79 4YY 0.00018 -0.00009 -0.00029 0.00004 0.00025 80 4ZZ -0.00023 0.00048 0.00012 -0.00007 -0.00005 81 4XY 0.00038 0.00012 0.00018 0.00000 0.00013 82 4XZ 0.00004 0.00002 0.00001 0.00098 0.00002 83 4YZ 0.00001 0.00000 0.00000 0.00017 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 0.00114 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00352 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00188 0.00000 0.00000 34 2PY 0.00278 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00375 36 3S 0.00286 -0.00051 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00045 0.00000 0.00000 38 3PY 0.00095 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00222 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 0.00003 -0.00001 -0.00010 0.00002 48 5 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00002 49 2S 0.00028 -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 0.00002 -0.00001 0.00001 60 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 61 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 62 3PZ 0.00001 0.00000 0.00001 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 -0.00001 0.00000 70 2S -0.00023 -0.00012 0.00166 0.00010 0.00002 71 2PX -0.00073 -0.00046 0.00272 0.00026 0.00006 72 2PY 0.00015 -0.00006 0.00029 0.00008 0.00000 73 2PZ 0.00001 0.00005 0.00010 0.00247 0.00053 74 3S -0.00034 -0.00040 0.00200 0.00010 0.00002 75 3PX -0.00211 -0.00193 0.00089 0.00010 0.00003 76 3PY -0.00060 -0.00034 0.00111 0.00006 0.00000 77 3PZ 0.00004 -0.00006 0.00008 0.00409 0.00099 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 0.00001 0.00001 0.00009 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00001 31 32 33 34 35 31 3 C 1S 2.05167 32 2S -0.01436 0.33423 33 2PX 0.00000 0.00000 0.34549 34 2PY 0.00000 0.00000 0.00000 0.43274 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39321 36 3S -0.02648 0.20055 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04923 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05818 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14857 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00105 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01274 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 -0.00009 0.00019 -0.00002 0.00068 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00386 -0.00081 -0.00757 0.00000 50 6 H 1S -0.00235 0.03785 0.05126 0.04716 0.00017 51 2S -0.00171 0.02052 0.02785 0.02795 0.00014 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00026 0.00065 0.00001 0.00002 54 8 O 1S 0.00000 -0.00006 -0.00070 -0.00007 -0.00001 55 2S -0.00002 0.00080 0.01302 0.00197 0.00020 56 2PX -0.00036 0.01707 0.05142 0.01111 0.00071 57 2PY -0.00005 0.00252 0.00952 -0.00072 0.00025 58 2PZ -0.00001 0.00030 0.00104 0.00014 0.00245 59 3S 0.00002 -0.00492 0.01612 -0.00327 0.00104 60 3PX -0.00365 0.03253 0.04210 0.01279 0.00050 61 3PY -0.00084 0.00741 0.01416 -0.00433 0.00055 62 3PZ -0.00007 0.00079 0.00141 0.00013 0.00023 63 4XX -0.00021 0.00272 0.00030 0.00164 0.00007 64 4YY 0.00000 0.00010 0.00107 0.00000 0.00003 65 4ZZ 0.00000 -0.00037 -0.00043 0.00014 0.00003 66 4XY -0.00014 0.00142 0.00299 0.00025 0.00005 67 4XZ -0.00001 0.00011 0.00024 0.00005 0.00152 68 4YZ 0.00000 0.00003 0.00009 0.00000 0.00033 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 0.00000 -0.00010 -0.00224 0.00127 0.00000 75 3PX 0.00004 -0.00075 0.00018 -0.00311 -0.00003 76 3PY 0.00014 -0.00370 -0.00198 -0.00314 -0.00004 77 3PZ 0.00000 0.00003 -0.00012 0.00004 -0.00386 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 0.22683 37 3PX 0.00000 0.03741 38 3PY 0.00000 0.00000 0.03383 39 3PZ 0.00000 0.00000 0.00000 0.17659 40 4XX -0.00178 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00164 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00701 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 0.00034 -0.00003 0.00017 0.00000 47 2S 0.00063 0.00194 0.00005 0.00396 -0.00009 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00097 -0.00821 0.00003 0.00048 50 6 H 1S 0.04956 0.02322 0.01568 0.00006 0.00067 51 2S 0.03784 0.01631 0.01412 0.00012 0.00084 52 7 H 1S 0.00017 0.00032 -0.00005 0.00002 0.00000 53 2S 0.00140 0.00174 -0.00017 0.00028 -0.00001 54 8 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00909 0.00420 0.00001 0.00282 56 2PX 0.00908 0.00682 0.00295 0.00003 0.00374 57 2PY 0.00248 -0.00125 0.00457 0.00010 0.00268 58 2PZ 0.00021 0.00029 0.00006 0.00164 0.00024 59 3S -0.05058 -0.01832 0.00486 0.00115 0.00302 60 3PX 0.01699 0.00439 0.00368 -0.00026 0.00368 61 3PY 0.00718 -0.00214 0.01181 0.00033 0.00330 62 3PZ 0.00050 0.00037 0.00011 -0.00694 0.00031 63 4XX 0.00258 -0.00022 0.00058 0.00003 0.00011 64 4YY 0.00018 -0.00009 -0.00029 0.00004 0.00025 65 4ZZ -0.00023 0.00048 0.00012 -0.00007 -0.00005 66 4XY 0.00038 0.00012 0.00018 0.00000 0.00013 67 4XZ 0.00004 0.00002 0.00001 0.00098 0.00002 68 4YZ 0.00001 0.00000 0.00000 0.00017 0.00002 69 9 O 1S -0.00013 0.00000 -0.00016 0.00000 0.00000 70 2S 0.00211 0.00045 0.00195 -0.00004 0.00000 71 2PX -0.00028 0.00059 -0.00094 -0.00001 0.00000 72 2PY -0.00442 0.00251 -0.00367 -0.00006 0.00000 73 2PZ -0.00002 -0.00013 -0.00006 -0.00357 0.00000 74 3S 0.01207 -0.00279 0.00980 0.00003 -0.00012 75 3PX -0.00123 0.00068 -0.00293 -0.00008 -0.00004 76 3PY -0.01705 0.00667 -0.00854 -0.00009 -0.00013 77 3PZ -0.00007 -0.00048 -0.00014 -0.01838 0.00001 78 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00066 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 0.00012 0.00000 83 4YZ -0.00001 0.00000 -0.00001 -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 0.00114 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00003 -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 0.00002 51 2S 0.00028 -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 -0.00001 0.00000 55 2S -0.00023 -0.00012 0.00166 0.00010 0.00002 56 2PX -0.00073 -0.00046 0.00272 0.00026 0.00006 57 2PY 0.00015 -0.00006 0.00029 0.00008 0.00000 58 2PZ 0.00001 0.00005 0.00010 0.00247 0.00053 59 3S -0.00034 -0.00040 0.00200 0.00010 0.00002 60 3PX -0.00211 -0.00192 0.00089 0.00010 0.00003 61 3PY -0.00060 -0.00034 0.00111 0.00006 0.00000 62 3PZ 0.00004 -0.00006 0.00008 0.00409 0.00099 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 0.00001 0.00001 0.00009 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00012 -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 0.00002 -0.00001 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 0.00001 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 0.22344 47 2S 0.12310 0.20607 48 5 H 1S 0.00000 0.00000 0.21356 49 2S 0.00000 -0.00003 0.09844 0.11910 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21356 51 2S 0.00000 -0.00003 0.00002 0.00091 0.09844 52 7 H 1S -0.00068 -0.01193 0.00000 0.00000 0.00000 53 2S -0.01095 -0.04224 0.00000 -0.00019 0.00000 54 8 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 55 2S -0.00004 -0.00028 0.00000 0.00003 -0.00005 56 2PX -0.00006 -0.00112 0.00000 0.00011 -0.00014 57 2PY -0.00003 -0.00102 0.00000 0.00015 -0.00001 58 2PZ -0.00021 -0.00657 0.00000 0.00000 0.00000 59 3S -0.00154 -0.00137 0.00001 0.00003 -0.00255 60 3PX -0.00132 -0.00396 0.00003 0.00093 -0.00232 61 3PY -0.00061 -0.00345 0.00003 0.00134 -0.00017 62 3PZ -0.00537 -0.02820 0.00000 -0.00001 -0.00008 63 4XX 0.00001 0.00006 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 -0.00028 -0.00005 -0.00251 0.00000 71 2PX -0.00006 -0.00112 -0.00014 -0.00348 0.00000 72 2PY -0.00003 -0.00102 -0.00001 -0.00019 0.00000 73 2PZ -0.00021 -0.00657 0.00000 -0.00009 0.00000 74 3S -0.00154 -0.00137 -0.00255 -0.01403 0.00001 75 3PX -0.00132 -0.00395 -0.00232 -0.00924 0.00003 76 3PY -0.00061 -0.00345 -0.00017 -0.00054 0.00003 77 3PZ -0.00537 -0.02819 -0.00008 -0.00040 0.00000 78 4XX 0.00001 0.00006 0.00011 0.00035 0.00000 79 4YY 0.00000 -0.00024 0.00000 0.00016 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 -0.00001 0.00000 83 4YZ 0.00001 -0.00013 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11910 52 7 H 1S 0.00000 0.22275 53 2S -0.00019 0.10932 0.14760 54 8 O 1S 0.00017 0.00000 0.00007 2.07557 55 2S -0.00251 -0.00005 -0.00109 -0.04172 0.50683 56 2PX -0.00348 -0.00012 -0.00205 0.00000 0.00000 57 2PY -0.00019 -0.00004 -0.00110 0.00000 0.00000 58 2PZ -0.00009 -0.00006 -0.00156 0.00000 0.00000 59 3S -0.01403 -0.00203 -0.00512 -0.04056 0.44913 60 3PX -0.00924 -0.00202 -0.00523 0.00000 0.00000 61 3PY -0.00054 -0.00048 -0.00316 0.00000 0.00000 62 3PZ -0.00040 -0.00141 -0.00664 0.00000 0.00000 63 4XX 0.00035 0.00009 0.00060 -0.00060 0.00161 64 4YY 0.00016 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 -0.00001 0.00002 0.00010 0.00000 0.00000 68 4YZ 0.00000 0.00000 -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 -0.00109 0.00000 0.00000 71 2PX 0.00011 -0.00012 -0.00205 0.00000 0.00000 72 2PY 0.00015 -0.00004 -0.00110 0.00000 -0.00001 73 2PZ 0.00000 -0.00006 -0.00156 0.00000 0.00000 74 3S 0.00003 -0.00203 -0.00512 -0.00001 0.00034 75 3PX 0.00093 -0.00202 -0.00523 0.00000 0.00000 76 3PY 0.00134 -0.00048 -0.00316 0.00003 -0.00066 77 3PZ -0.00001 -0.00141 -0.00664 0.00000 0.00000 78 4XX -0.00001 0.00009 0.00060 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 0.00002 0.00010 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53938 57 2PY 0.00000 0.66561 58 2PZ 0.00000 0.00000 0.82257 59 3S 0.00000 0.00000 0.00000 0.73213 60 3PX 0.14024 0.00000 0.00000 0.00000 0.14772 61 3PY 0.00000 0.21237 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29457 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00141 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01155 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00800 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 -0.00121 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00121 0.00000 0.00591 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00014 76 3PY 0.00000 -0.00636 0.00000 -0.00591 0.00000 77 3PZ 0.00000 0.00000 0.00042 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 0.27123 62 3PZ 0.00000 0.42480 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00012 0.00294 65 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00072 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 -0.00066 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00636 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00042 0.00000 0.00000 0.00000 74 3S -0.00591 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02583 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00404 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 0.00003 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 2.07557 70 2S 0.00000 0.00000 0.00000 -0.04172 0.50683 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 -0.04056 0.44913 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 0.00003 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00161 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 0.53938 72 2PY 0.00000 0.66561 73 2PZ 0.00000 0.00000 0.82257 74 3S 0.00000 0.00000 0.00000 0.73213 75 3PX 0.14024 0.00000 0.00000 0.00000 0.14772 76 3PY 0.00000 0.21236 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29457 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00141 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01155 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00800 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 0.27123 77 3PZ 0.00000 0.42481 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00012 0.00294 80 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00072 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 0.71051 3 2PX 0.67419 4 2PY 0.53074 5 2PZ 0.77808 6 3S 0.45866 7 3PX 0.18500 8 3PY 0.09907 9 3PZ 0.29648 10 4XX 0.00654 11 4YY 0.00377 12 4ZZ 0.00906 13 4XY 0.02451 14 4XZ 0.01936 15 4YZ 0.01160 16 2 C 1S 1.99166 17 2S 0.70780 18 2PX 0.62591 19 2PY 0.77093 20 2PZ 0.64224 21 3S 0.44959 22 3PX 0.11763 23 3PY 0.16230 24 3PZ 0.43731 25 4XX 0.01374 26 4YY 0.00875 27 4ZZ -0.02621 28 4XY 0.02045 29 4XZ 0.00894 30 4YZ 0.00895 31 3 C 1S 1.99166 32 2S 0.70780 33 2PX 0.62591 34 2PY 0.77093 35 2PZ 0.64224 36 3S 0.44959 37 3PX 0.11763 38 3PY 0.16230 39 3PZ 0.43731 40 4XX 0.01374 41 4YY 0.00875 42 4ZZ -0.02621 43 4XY 0.02045 44 4XZ 0.00894 45 4YZ 0.00895 46 4 H 1S 0.53963 47 2S 0.32668 48 5 H 1S 0.52721 49 2S 0.30796 50 6 H 1S 0.52721 51 2S 0.30796 52 7 H 1S 0.53953 53 2S 0.30078 54 8 O 1S 1.99239 55 2S 0.90254 56 2PX 0.81777 57 2PY 0.96336 58 2PZ 1.12891 59 3S 1.00067 60 3PX 0.40441 61 3PY 0.55991 62 3PZ 0.68606 63 4XX 0.01025 64 4YY -0.00013 65 4ZZ -0.01408 66 4XY 0.01070 67 4XZ 0.00489 68 4YZ 0.00413 69 9 O 1S 1.99239 70 2S 0.90254 71 2PX 0.81777 72 2PY 0.96335 73 2PZ 1.12891 74 3S 1.00067 75 3PX 0.40441 76 3PY 0.55991 77 3PZ 0.68607 78 4XX 0.01025 79 4YY -0.00013 80 4ZZ -0.01408 81 4XY 0.01070 82 4XZ 0.00489 83 4YZ 0.00413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.657070 -0.060888 -0.060885 0.351176 0.006389 0.006389 2 C -0.060888 4.826477 0.628042 0.007791 0.372527 -0.041849 3 C -0.060885 0.628042 4.826490 0.007789 -0.041849 0.372529 4 H 0.351176 0.007791 0.007789 0.675705 -0.000030 -0.000030 5 H 0.006389 0.372527 -0.041849 -0.000030 0.529532 0.000944 6 H 0.006389 -0.041849 0.372529 -0.000030 0.000944 0.529531 7 H 0.371234 0.004595 0.004597 -0.065799 -0.000199 -0.000199 8 O 0.264528 -0.046453 0.249726 -0.055144 0.002664 -0.034813 9 O 0.264522 0.249729 -0.046450 -0.055145 -0.034814 0.002664 7 8 9 1 C 0.371234 0.264528 0.264522 2 C 0.004595 -0.046453 0.249729 3 C 0.004597 0.249726 -0.046450 4 H -0.065799 -0.055144 -0.055145 5 H -0.000199 0.002664 -0.034814 6 H -0.000199 -0.034813 0.002664 7 H 0.588995 -0.031457 -0.031457 8 O -0.031457 8.165965 -0.043245 9 O -0.031457 -0.043245 8.165973 Mulliken charges: 1 1 C 0.200466 2 C 0.060027 3 C 0.060010 4 H 0.133687 5 H 0.164837 6 H 0.164835 7 H 0.159689 8 O -0.471773 9 O -0.471778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.493842 2 C 0.224863 3 C 0.224846 8 O -0.471773 9 O -0.471778 Electronic spatial extent (au): = 296.1034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5983 Y= 0.0000 Z= 0.4327 Tot= 0.7384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0354 YY= -30.8438 ZZ= -29.5795 XY= -0.0001 XZ= -0.0997 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7842 YY= -3.0243 ZZ= -1.7599 XY= -0.0001 XZ= -0.0997 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2049 YYY= 0.0000 ZZZ= -0.9100 XYY= -6.3034 XXY= 0.0000 XXZ= -0.4078 XZZ= 3.2250 YZZ= 0.0000 YYZ= 0.4001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.8664 YYYY= -154.8544 ZZZZ= -35.4923 XXXY= 0.0000 XXXZ= -3.2887 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= 0.1355 ZZZY= 0.0001 XXYY= -46.6684 XXZZ= -36.6472 YYZZ= -32.3157 XXYZ= -0.0003 YYXZ= -0.0968 ZZXY= 0.0000 N-N= 1.777190332173D+02 E-N=-9.804425482556D+02 KE= 2.647886500688D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176784 29.026914 2 O -19.176781 29.027190 3 O -10.292804 15.888552 4 O -10.235332 15.873878 5 O -10.234431 15.887489 6 O -1.109560 2.288329 7 O -1.013548 2.786073 8 O -0.769296 1.767734 9 O -0.650197 1.926603 10 O -0.612719 1.763525 11 O -0.539525 1.341249 12 O -0.505757 1.282008 13 O -0.452097 1.634923 14 O -0.440984 1.742365 15 O -0.388683 2.036568 16 O -0.368497 2.404674 17 O -0.352134 1.374535 18 O -0.336272 2.369868 19 O -0.196876 1.971849 20 V 0.037091 1.651977 21 V 0.116297 1.805642 22 V 0.119299 1.079234 23 V 0.130727 1.296749 24 V 0.140496 1.834583 25 V 0.166601 1.464291 26 V 0.166763 1.222660 27 V 0.195473 2.511559 28 V 0.323379 1.784180 29 V 0.391452 2.400572 30 V 0.482538 1.805883 31 V 0.518313 2.117833 32 V 0.534517 2.376799 33 V 0.544876 2.657954 34 V 0.579476 1.857195 35 V 0.604088 2.560035 36 V 0.623053 2.171188 37 V 0.668501 2.008436 38 V 0.729109 2.138501 39 V 0.809623 2.692200 40 V 0.827751 2.795959 41 V 0.835264 2.646492 42 V 0.868555 2.431346 43 V 0.898666 2.694712 44 V 0.958363 3.274455 45 V 1.007876 2.496617 46 V 1.035066 2.501146 47 V 1.056036 3.061629 48 V 1.059967 2.805744 49 V 1.156820 2.745551 50 V 1.213717 2.651055 51 V 1.280059 3.100187 52 V 1.392056 2.491838 53 V 1.439129 2.704205 54 V 1.463286 2.742133 55 V 1.518803 2.852131 56 V 1.570066 2.712461 57 V 1.683429 2.807886 58 V 1.719008 2.755044 59 V 1.855744 3.297206 60 V 1.911894 3.590805 61 V 1.938204 3.638547 62 V 1.979452 3.862006 63 V 1.995331 3.569252 64 V 2.068856 3.592416 65 V 2.137512 3.551769 66 V 2.186135 3.900481 67 V 2.245523 3.531702 68 V 2.272788 3.601166 69 V 2.379928 3.641748 70 V 2.419434 3.728736 71 V 2.517733 3.770566 72 V 2.552156 4.346451 73 V 2.692847 4.428287 74 V 2.710712 4.268498 75 V 2.728186 4.875381 76 V 2.870638 4.616590 77 V 2.903775 4.699774 78 V 3.102464 4.772080 79 V 3.907518 10.624750 80 V 4.031509 11.040298 81 V 4.145905 10.289206 82 V 4.293820 10.144293 83 V 4.336322 10.003087 Total kinetic energy from orbitals= 2.647886500688D+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 0.000062607 -0.000001902 -0.000399346 2 6 0.000183746 0.000331288 -0.000144766 3 6 0.000179125 -0.000330806 -0.000159715 4 1 -0.000000986 0.000002365 -0.000101668 5 1 -0.000110193 0.000071290 -0.000010539 6 1 -0.000110119 -0.000069716 -0.000012686 7 1 -0.000191150 -0.000001424 0.000074492 8 8 -0.000003053 0.000181435 0.000381175 9 8 -0.000009978 -0.000182530 0.000373053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399346 RMS 0.000185854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314571 RMS 0.000103223 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 --- 0.01565 0.02294 0.02554 0.02806 0.07663 Eigenvalues --- 0.10033 0.11698 0.11999 0.15979 0.15986 Eigenvalues --- 0.22222 0.23213 0.33200 0.34450 0.36206 Eigenvalues --- 0.36206 0.38390 0.39706 0.44570 0.46827 Eigenvalues --- 0.56670 RFO step: Lambda=-6.90657739D-06 EMin= 1.56479477D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275564 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08702 -0.00010 0.00000 -0.00029 -0.00029 2.08674 R2 2.06577 -0.00019 0.00000 -0.00056 -0.00056 2.06521 R3 2.69787 -0.00015 0.00000 -0.00033 -0.00033 2.69754 R4 2.69787 -0.00014 0.00000 -0.00033 -0.00033 2.69754 R5 2.51359 0.00031 0.00000 0.00051 0.00051 2.51410 R6 2.03761 0.00013 0.00000 0.00036 0.00036 2.03796 R7 2.62678 -0.00012 0.00000 -0.00025 -0.00025 2.62652 R8 2.03761 0.00013 0.00000 0.00035 0.00035 2.03796 R9 2.62677 -0.00011 0.00000 -0.00024 -0.00024 2.62653 A1 1.93792 0.00002 0.00000 0.00000 0.00000 1.93791 A2 1.90947 -0.00006 0.00000 -0.00058 -0.00058 1.90889 A3 1.90949 -0.00006 0.00000 -0.00062 -0.00062 1.90887 A4 1.91650 0.00002 0.00000 0.00012 0.00012 1.91663 A5 1.91649 0.00002 0.00000 0.00015 0.00015 1.91664 A6 1.87280 0.00006 0.00000 0.00097 0.00096 1.87376 A7 2.31373 0.00002 0.00000 -0.00017 -0.00017 2.31356 A8 1.92706 -0.00007 0.00000 0.00013 0.00013 1.92719 A9 2.04132 0.00006 0.00000 0.00008 0.00008 2.04139 A10 2.31373 0.00002 0.00000 -0.00018 -0.00018 2.31356 A11 1.92706 -0.00007 0.00000 0.00014 0.00014 1.92720 A12 2.04131 0.00006 0.00000 0.00008 0.00008 2.04140 A13 1.81135 0.00008 0.00000 0.00103 0.00102 1.81237 A14 1.81135 0.00008 0.00000 0.00102 0.00101 1.81236 D1 1.71960 0.00008 0.00000 0.00709 0.00709 1.72669 D2 -2.43260 0.00008 0.00000 0.00679 0.00679 -2.42581 D3 -0.35036 0.00015 0.00000 0.00760 0.00760 -0.34276 D4 -1.71965 -0.00008 0.00000 -0.00701 -0.00701 -1.72666 D5 2.43255 -0.00008 0.00000 -0.00670 -0.00670 2.42585 D6 0.35030 -0.00015 0.00000 -0.00749 -0.00749 0.34281 D7 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D8 3.08874 0.00004 0.00000 0.00110 0.00110 3.08984 D9 -3.08882 -0.00003 0.00000 -0.00095 -0.00095 -3.08977 D10 -0.00011 0.00000 0.00000 0.00019 0.00019 0.00008 D11 -0.21870 0.00010 0.00000 0.00458 0.00458 -0.21412 D12 2.96646 0.00008 0.00000 0.00384 0.00384 2.97030 D13 0.21887 -0.00011 0.00000 -0.00488 -0.00488 0.21400 D14 -2.96641 -0.00008 0.00000 -0.00394 -0.00394 -2.97035 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.008091 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-3.459969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134034 -0.000009 0.103911 2 6 0 -0.980604 0.665203 0.036364 3 6 0 -0.980615 -0.665203 0.036338 4 1 0 1.508891 0.000031 1.142591 5 1 0 -1.773742 1.394589 0.080748 6 1 0 -1.773765 -1.394576 0.080706 7 1 0 1.960343 -0.000037 -0.611323 8 8 0 0.314399 -1.150149 -0.103606 9 8 0 0.314405 1.150126 -0.103669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217828 0.000000 3 C 2.217834 1.330406 0.000000 4 H 1.104253 2.804243 2.804277 0.000000 5 H 3.224996 1.078444 2.207661 3.721288 0.000000 6 H 3.225004 2.207660 1.078444 3.721338 2.789165 7 H 1.092861 3.084025 3.084014 1.811083 4.045656 8 O 1.427475 2.234307 1.389898 2.074302 3.296970 9 O 1.427477 1.389895 2.234301 2.074290 2.110481 6 7 8 9 6 H 0.000000 7 H 4.045641 0.000000 8 O 2.110485 2.071150 0.000000 9 O 3.296962 2.071159 2.300275 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 1.134322 0.000011 0.101432 2 6 0 -0.980324 0.665197 0.033885 3 6 0 -0.980319 -0.665209 0.033859 4 1 0 1.509179 0.000054 1.140112 5 1 0 -1.773470 1.394574 0.078269 6 1 0 -1.773461 -1.394591 0.078227 7 1 0 1.960631 -0.000008 -0.613801 8 8 0 0.314701 -1.150139 -0.106085 9 8 0 0.314680 1.150136 -0.106148 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9623769 8.5566779 4.5513301 Standard basis: 6-31G(d) (6D, 7F) 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 177.7120136362 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000285 -0.000006 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110471090 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0088 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 0.000052764 0.000002191 0.000076152 2 6 0.000059991 0.000014195 -0.000103944 3 6 0.000062736 -0.000015316 -0.000093039 4 1 0.000127622 -0.000001823 -0.000063199 5 1 0.000009494 -0.000012982 -0.000019588 6 1 0.000010121 0.000012397 -0.000017786 7 1 0.000017638 0.000001005 -0.000084477 8 8 -0.000173070 0.000060247 0.000149819 9 8 -0.000167297 -0.000059914 0.000156063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173070 RMS 0.000080950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130674 RMS 0.000057461 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.49D-06 DEPred=-3.46D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.8980D-02 Trust test= 1.59D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00451 0.02296 0.02553 0.02806 0.08467 Eigenvalues --- 0.10262 0.11704 0.12011 0.15979 0.16006 Eigenvalues --- 0.22235 0.23449 0.33213 0.35094 0.36206 Eigenvalues --- 0.36671 0.39718 0.43185 0.44593 0.46524 Eigenvalues --- 0.60678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.84761923D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.44868 -1.44868 Iteration 1 RMS(Cart)= 0.00751297 RMS(Int)= 0.00004510 Iteration 2 RMS(Cart)= 0.00004796 RMS(Int)= 0.00002157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08674 -0.00002 -0.00042 0.00007 -0.00035 2.08638 R2 2.06521 0.00007 -0.00081 0.00085 0.00003 2.06524 R3 2.69754 0.00004 -0.00048 0.00062 0.00013 2.69767 R4 2.69754 0.00004 -0.00048 0.00061 0.00012 2.69766 R5 2.51410 -0.00004 0.00074 -0.00065 0.00010 2.51421 R6 2.03796 -0.00002 0.00052 -0.00034 0.00017 2.03814 R7 2.62652 -0.00009 -0.00037 -0.00037 -0.00074 2.62578 R8 2.03796 -0.00002 0.00051 -0.00034 0.00017 2.03814 R9 2.62653 -0.00010 -0.00035 -0.00041 -0.00075 2.62578 A1 1.93791 -0.00005 0.00000 -0.00109 -0.00109 1.93682 A2 1.90889 0.00006 -0.00084 0.00164 0.00081 1.90970 A3 1.90887 0.00006 -0.00090 0.00174 0.00085 1.90972 A4 1.91663 0.00003 0.00018 -0.00083 -0.00063 1.91599 A5 1.91664 0.00002 0.00022 -0.00089 -0.00066 1.91598 A6 1.87376 -0.00013 0.00139 -0.00053 0.00079 1.87455 A7 2.31356 0.00000 -0.00024 -0.00004 -0.00027 2.31329 A8 1.92719 -0.00001 0.00019 0.00023 0.00039 1.92758 A9 2.04139 0.00001 0.00011 -0.00017 -0.00004 2.04135 A10 2.31356 0.00000 -0.00025 -0.00002 -0.00026 2.31329 A11 1.92720 -0.00001 0.00020 0.00020 0.00038 1.92757 A12 2.04140 0.00000 0.00012 -0.00018 -0.00005 2.04135 A13 1.81237 0.00008 0.00148 0.00143 0.00285 1.81522 A14 1.81236 0.00008 0.00146 0.00146 0.00286 1.81522 D1 1.72669 0.00010 0.01027 0.00922 0.01948 1.74617 D2 -2.42581 0.00010 0.00984 0.00840 0.01825 -2.40757 D3 -0.34276 0.00007 0.01101 0.00655 0.01757 -0.32520 D4 -1.72666 -0.00010 -0.01015 -0.00942 -0.01956 -1.74622 D5 2.42585 -0.00010 -0.00970 -0.00863 -0.01834 2.40751 D6 0.34281 -0.00007 -0.01086 -0.00682 -0.01768 0.32513 D7 -0.00001 0.00000 -0.00007 0.00011 0.00004 0.00002 D8 3.08984 -0.00001 0.00159 0.00008 0.00168 3.09152 D9 -3.08977 0.00000 -0.00138 -0.00046 -0.00184 -3.09161 D10 0.00008 0.00000 0.00028 -0.00048 -0.00020 -0.00012 D11 -0.21412 0.00002 0.00663 0.00435 0.01099 -0.20313 D12 2.97030 0.00003 0.00556 0.00388 0.00945 2.97975 D13 0.21400 -0.00002 -0.00707 -0.00360 -0.01068 0.20332 D14 -2.97035 -0.00003 -0.00571 -0.00362 -0.00934 -2.97968 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.024592 0.001800 NO RMS Displacement 0.007507 0.001200 NO Predicted change in Energy=-5.753229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134997 -0.000008 0.106346 2 6 0 -0.981855 0.665235 0.035367 3 6 0 -0.981857 -0.665227 0.035425 4 1 0 1.521905 -0.000051 1.140399 5 1 0 -1.775555 1.394465 0.074140 6 1 0 -1.775555 -1.394454 0.074244 7 1 0 1.953692 0.000012 -0.617618 8 8 0 0.313778 -1.150522 -0.093149 9 8 0 0.313797 1.150526 -0.093096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220056 0.000000 3 C 2.220048 1.330461 0.000000 4 H 1.104067 2.816472 2.816425 0.000000 5 H 3.227523 1.078536 2.207665 3.735615 0.000000 6 H 3.227511 2.207666 1.078535 3.735544 2.788919 7 H 1.092880 3.079991 3.080009 1.810266 4.041078 8 O 1.427544 2.234312 1.389500 2.074800 3.297007 9 O 1.427542 1.389505 2.234322 2.074816 2.110181 6 7 8 9 6 H 0.000000 7 H 4.041101 0.000000 8 O 2.110175 2.070776 0.000000 9 O 3.297017 2.070764 2.301048 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 1.136042 -0.000016 0.096115 2 6 0 -0.981032 0.665241 0.032234 3 6 0 -0.981043 -0.665220 0.032294 4 1 0 1.526415 -0.000060 1.128865 5 1 0 -1.774593 1.394477 0.073668 6 1 0 -1.774611 -1.394442 0.073775 7 1 0 1.952304 -0.000003 -0.630590 8 8 0 0.314150 -1.150524 -0.100624 9 8 0 0.314185 1.150524 -0.100574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9558577 8.5607764 4.5461491 Standard basis: 6-31G(d) (6D, 7F) 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 177.6888131202 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000704 0.000010 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. 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) = -267.110478058 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0088 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 -0.000004398 -0.000002851 0.000209713 2 6 -0.000071260 -0.000282756 -0.000017788 3 6 -0.000073648 0.000285405 -0.000033616 4 1 0.000074849 0.000002523 -0.000027846 5 1 0.000100676 -0.000037167 -0.000002653 6 1 0.000098989 0.000037258 -0.000005127 7 1 0.000210810 -0.000001482 -0.000137807 8 8 -0.000163976 -0.000181269 0.000012025 9 8 -0.000172041 0.000180338 0.000003100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285405 RMS 0.000126482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256169 RMS 0.000084116 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.97D-06 DEPred=-5.75D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 5.0454D-01 1.4977D-01 Trust test= 1.21D+00 RLast= 4.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00333 0.02293 0.02554 0.02805 0.08456 Eigenvalues --- 0.10276 0.11712 0.12022 0.15981 0.16092 Eigenvalues --- 0.22263 0.23540 0.33204 0.35160 0.36206 Eigenvalues --- 0.36705 0.39743 0.44623 0.45030 0.46607 Eigenvalues --- 0.63765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.26423426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45309 -0.78465 0.33156 Iteration 1 RMS(Cart)= 0.00287321 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08638 0.00000 -0.00006 -0.00010 -0.00016 2.08622 R2 2.06524 0.00025 0.00020 0.00062 0.00082 2.06607 R3 2.69767 0.00018 0.00017 0.00042 0.00059 2.69826 R4 2.69766 0.00018 0.00017 0.00043 0.00060 2.69826 R5 2.51421 -0.00026 -0.00012 -0.00036 -0.00048 2.51373 R6 2.03814 -0.00010 -0.00004 -0.00019 -0.00023 2.03791 R7 2.62578 -0.00001 -0.00025 -0.00002 -0.00027 2.62552 R8 2.03814 -0.00010 -0.00004 -0.00019 -0.00023 2.03791 R9 2.62578 0.00000 -0.00026 0.00002 -0.00024 2.62553 A1 1.93682 -0.00006 -0.00049 -0.00044 -0.00093 1.93589 A2 1.90970 0.00004 0.00056 -0.00027 0.00029 1.90999 A3 1.90972 0.00004 0.00059 -0.00037 0.00022 1.90994 A4 1.91599 0.00004 -0.00033 0.00041 0.00008 1.91608 A5 1.91598 0.00005 -0.00035 0.00047 0.00013 1.91611 A6 1.87455 -0.00011 0.00004 0.00022 0.00025 1.87479 A7 2.31329 0.00000 -0.00007 0.00019 0.00013 2.31342 A8 1.92758 0.00007 0.00013 0.00027 0.00040 1.92798 A9 2.04135 -0.00008 -0.00004 -0.00045 -0.00049 2.04086 A10 2.31329 0.00000 -0.00006 0.00017 0.00011 2.31341 A11 1.92757 0.00008 0.00012 0.00030 0.00042 1.92799 A12 2.04135 -0.00008 -0.00005 -0.00044 -0.00048 2.04087 A13 1.81522 -0.00002 0.00095 -0.00004 0.00090 1.81611 A14 1.81522 -0.00002 0.00096 -0.00007 0.00088 1.81610 D1 1.74617 0.00004 0.00648 0.00140 0.00787 1.75404 D2 -2.40757 0.00002 0.00602 0.00094 0.00696 -2.40061 D3 -0.32520 0.00003 0.00544 0.00187 0.00730 -0.31789 D4 -1.74622 -0.00004 -0.00654 -0.00119 -0.00772 -1.75395 D5 2.40751 -0.00002 -0.00609 -0.00070 -0.00679 2.40072 D6 0.32513 -0.00003 -0.00553 -0.00159 -0.00711 0.31802 D7 0.00002 0.00000 0.00003 -0.00011 -0.00008 -0.00005 D8 3.09152 0.00000 0.00040 0.00086 0.00126 3.09278 D9 -3.09161 0.00000 -0.00052 -0.00047 -0.00099 -3.09260 D10 -0.00012 0.00001 -0.00016 0.00050 0.00035 0.00023 D11 -0.20313 -0.00001 0.00346 0.00068 0.00414 -0.19899 D12 2.97975 -0.00001 0.00301 0.00036 0.00337 2.98312 D13 0.20332 0.00000 -0.00322 -0.00145 -0.00468 0.19864 D14 -2.97968 0.00000 -0.00292 -0.00063 -0.00356 -2.98324 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009501 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-8.240676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135321 -0.000008 0.107232 2 6 0 -0.982477 0.665101 0.034954 3 6 0 -0.982493 -0.665107 0.034866 4 1 0 1.526932 0.000087 1.139420 5 1 0 -1.776080 1.394356 0.071850 6 1 0 -1.776117 -1.394341 0.071709 7 1 0 1.951694 -0.000073 -0.620004 8 8 0 0.313284 -1.150901 -0.088912 9 8 0 0.313281 1.150861 -0.089056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220960 0.000000 3 C 2.220974 1.330208 0.000000 4 H 1.103980 2.821210 2.821300 0.000000 5 H 3.228275 1.078415 2.207382 3.740800 0.000000 6 H 3.228296 2.207378 1.078415 3.740932 2.788697 7 H 1.093315 3.079089 3.079055 1.809972 4.039727 8 O 1.427856 2.234324 1.389372 2.075215 3.296910 9 O 1.427858 1.389364 2.234307 2.075183 2.109647 6 7 8 9 6 H 0.000000 7 H 4.039681 0.000000 8 O 2.109658 2.071438 0.000000 9 O 3.296890 2.071462 2.301763 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 1.136800 0.000026 0.093948 2 6 0 -0.981330 0.665087 0.031651 3 6 0 -0.981315 -0.665121 0.031535 4 1 0 1.533265 0.000109 1.124282 5 1 0 -1.774767 1.394322 0.072297 6 1 0 -1.774739 -1.394374 0.072096 7 1 0 1.949743 -0.000004 -0.637121 8 8 0 0.313876 -1.150882 -0.098350 9 8 0 0.313819 1.150881 -0.098445 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9530663 8.5608563 4.5436374 Standard basis: 6-31G(d) (6D, 7F) 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 177.6707604992 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000288 -0.000016 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479089 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0088 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 0.000049228 0.000004627 0.000122296 2 6 -0.000047151 -0.000115217 -0.000012630 3 6 -0.000040794 0.000111846 0.000017853 4 1 0.000025617 -0.000004834 -0.000012946 5 1 0.000021272 0.000003845 -0.000003943 6 1 0.000022857 -0.000005334 0.000000691 7 1 0.000019891 0.000003033 -0.000035427 8 8 -0.000032767 -0.000066253 -0.000046382 9 8 -0.000018153 0.000068287 -0.000029513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122296 RMS 0.000048903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079584 RMS 0.000026547 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-06 DEPred=-8.24D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9338D-02 Trust test= 1.25D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00303 0.02319 0.02552 0.02806 0.08732 Eigenvalues --- 0.10213 0.11716 0.12043 0.15917 0.15982 Eigenvalues --- 0.22275 0.23565 0.33142 0.35118 0.36206 Eigenvalues --- 0.36774 0.39753 0.42094 0.44653 0.46799 Eigenvalues --- 0.60145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.51410254D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08835 0.01929 -0.32492 0.21728 Iteration 1 RMS(Cart)= 0.00051762 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08622 0.00000 0.00001 -0.00006 -0.00005 2.08617 R2 2.06607 0.00004 0.00020 -0.00004 0.00015 2.06622 R3 2.69826 0.00007 0.00014 0.00008 0.00022 2.69847 R4 2.69826 0.00006 0.00014 0.00007 0.00021 2.69847 R5 2.51373 -0.00008 -0.00014 -0.00002 -0.00017 2.51356 R6 2.03791 -0.00001 -0.00008 0.00005 -0.00003 2.03788 R7 2.62552 0.00004 -0.00005 0.00009 0.00004 2.62556 R8 2.03791 -0.00001 -0.00008 0.00004 -0.00003 2.03788 R9 2.62553 0.00003 -0.00005 0.00007 0.00002 2.62555 A1 1.93589 -0.00001 -0.00020 0.00007 -0.00013 1.93576 A2 1.90999 0.00002 0.00024 -0.00004 0.00020 1.91019 A3 1.90994 0.00003 0.00025 0.00003 0.00028 1.91022 A4 1.91608 0.00000 -0.00009 -0.00003 -0.00012 1.91596 A5 1.91611 -0.00001 -0.00009 -0.00008 -0.00017 1.91594 A6 1.87479 -0.00004 -0.00010 0.00005 -0.00005 1.87474 A7 2.31342 0.00001 0.00002 0.00009 0.00011 2.31352 A8 1.92798 0.00002 0.00005 0.00004 0.00009 1.92807 A9 2.04086 -0.00003 -0.00006 -0.00012 -0.00019 2.04067 A10 2.31341 0.00001 0.00002 0.00010 0.00012 2.31353 A11 1.92799 0.00002 0.00005 0.00002 0.00007 1.92806 A12 2.04087 -0.00003 -0.00007 -0.00013 -0.00019 2.04067 A13 1.81611 0.00000 0.00016 -0.00005 0.00012 1.81623 A14 1.81610 0.00000 0.00017 -0.00003 0.00014 1.81624 D1 1.75404 0.00001 0.00125 0.00003 0.00129 1.75533 D2 -2.40061 0.00002 0.00110 0.00007 0.00118 -2.39943 D3 -0.31789 -0.00002 0.00088 -0.00001 0.00087 -0.31702 D4 -1.75395 -0.00001 -0.00127 -0.00018 -0.00144 -1.75539 D5 2.40072 -0.00002 -0.00112 -0.00023 -0.00135 2.39937 D6 0.31802 0.00001 -0.00090 -0.00018 -0.00108 0.31694 D7 -0.00005 0.00000 0.00001 0.00008 0.00008 0.00003 D8 3.09278 -0.00001 0.00005 -0.00005 0.00000 3.09278 D9 -3.09260 0.00000 -0.00008 -0.00021 -0.00029 -3.09289 D10 0.00023 -0.00001 -0.00003 -0.00033 -0.00037 -0.00014 D11 -0.19899 -0.00001 0.00055 0.00031 0.00087 -0.19812 D12 2.98312 -0.00001 0.00048 0.00008 0.00056 2.98368 D13 0.19864 0.00002 -0.00050 0.00020 -0.00030 0.19833 D14 -2.98324 0.00001 -0.00046 0.00010 -0.00036 -2.98360 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-5.688214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135398 -0.000008 0.107503 2 6 0 -0.982633 0.665064 0.034788 3 6 0 -0.982635 -0.665056 0.034855 4 1 0 1.527927 -0.000059 1.139315 5 1 0 -1.776168 1.394387 0.071302 6 1 0 -1.776168 -1.394377 0.071420 7 1 0 1.951274 0.000018 -0.620415 8 8 0 0.313166 -1.150948 -0.088386 9 8 0 0.313186 1.150955 -0.088323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221186 0.000000 3 C 2.221177 1.330120 0.000000 4 H 1.103954 2.822284 2.822229 0.000000 5 H 3.228446 1.078397 2.207335 3.741948 0.000000 6 H 3.228433 2.207337 1.078397 3.741867 2.788763 7 H 1.093397 3.078862 3.078883 1.809936 4.039376 8 O 1.427971 2.234317 1.389381 2.075438 3.296899 9 O 1.427969 1.389386 2.234327 2.075457 2.109535 6 7 8 9 6 H 0.000000 7 H 4.039405 0.000000 8 O 2.109529 2.071515 0.000000 9 O 3.296912 2.071499 2.301903 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 1.136970 -0.000018 0.093682 2 6 0 -0.981391 0.665072 0.031478 3 6 0 -0.981402 -0.665048 0.031548 4 1 0 1.534616 -0.000069 1.123533 5 1 0 -1.774728 1.394400 0.071929 6 1 0 -1.774750 -1.394363 0.072053 7 1 0 1.949223 0.000000 -0.638276 8 8 0 0.313767 -1.150952 -0.098122 9 8 0 0.313805 1.150951 -0.098064 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9521072 8.5606975 4.5431117 Standard basis: 6-31G(d) (6D, 7F) 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 177.6646718750 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000057 0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110479148 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0088 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 0.000024018 -0.000002967 0.000007151 2 6 -0.000014573 -0.000017763 0.000011323 3 6 -0.000018278 0.000019946 -0.000007058 4 1 -0.000005819 0.000002951 -0.000002827 5 1 0.000004342 0.000003996 0.000001375 6 1 0.000003338 -0.000003182 -0.000001537 7 1 -0.000004654 -0.000001921 0.000000031 8 8 0.000010330 -0.000012461 0.000000903 9 8 0.000001296 0.000011400 -0.000009361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024018 RMS 0.000009987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017071 RMS 0.000005183 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.84D-08 DEPred=-5.69D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.29D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00305 0.02543 0.02577 0.02806 0.08931 Eigenvalues --- 0.10302 0.11722 0.12244 0.14932 0.15987 Eigenvalues --- 0.22284 0.23588 0.32624 0.35075 0.36131 Eigenvalues --- 0.36206 0.37373 0.39759 0.44740 0.46479 Eigenvalues --- 0.56958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.87641 0.15962 -0.03942 -0.02550 0.02890 Iteration 1 RMS(Cart)= 0.00007344 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 0.00000 0.00001 -0.00002 -0.00001 2.08616 R2 2.06622 0.00000 0.00003 -0.00003 -0.00001 2.06622 R3 2.69847 0.00001 0.00000 0.00002 0.00002 2.69850 R4 2.69847 0.00001 0.00000 0.00002 0.00003 2.69850 R5 2.51356 -0.00001 -0.00001 -0.00001 -0.00002 2.51354 R6 2.03788 0.00000 -0.00001 0.00001 0.00000 2.03787 R7 2.62556 0.00001 0.00000 0.00003 0.00003 2.62559 R8 2.03788 0.00000 -0.00001 0.00001 0.00000 2.03787 R9 2.62555 0.00002 0.00000 0.00004 0.00004 2.62559 A1 1.93576 0.00000 -0.00001 0.00005 0.00004 1.93580 A2 1.91019 0.00000 0.00000 0.00002 0.00002 1.91021 A3 1.91022 0.00000 -0.00001 -0.00001 -0.00002 1.91020 A4 1.91596 0.00000 0.00002 -0.00004 -0.00002 1.91594 A5 1.91594 0.00000 0.00002 -0.00002 0.00001 1.91594 A6 1.87474 0.00000 -0.00002 -0.00001 -0.00003 1.87472 A7 2.31352 0.00001 0.00000 0.00004 0.00004 2.31356 A8 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A9 2.04067 -0.00001 0.00000 -0.00004 -0.00004 2.04064 A10 2.31353 0.00000 0.00000 0.00004 0.00003 2.31356 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92807 A12 2.04067 -0.00001 0.00000 -0.00004 -0.00003 2.04064 A13 1.81623 0.00000 -0.00002 0.00001 -0.00001 1.81623 A14 1.81624 0.00000 -0.00002 0.00001 -0.00002 1.81623 D1 1.75533 0.00000 -0.00015 0.00004 -0.00011 1.75522 D2 -2.39943 0.00000 -0.00015 0.00009 -0.00006 -2.39949 D3 -0.31702 0.00000 -0.00012 0.00004 -0.00008 -0.31710 D4 -1.75539 0.00000 0.00017 0.00002 0.00019 -1.75520 D5 2.39937 0.00000 0.00018 -0.00003 0.00015 2.39952 D6 0.31694 0.00000 0.00015 0.00003 0.00019 0.31713 D7 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D8 3.09278 0.00000 0.00001 0.00005 0.00006 3.09284 D9 -3.09289 0.00000 0.00003 0.00005 0.00009 -3.09280 D10 -0.00014 0.00001 0.00005 0.00014 0.00019 0.00005 D11 -0.19812 -0.00001 -0.00013 -0.00011 -0.00023 -0.19835 D12 2.98368 0.00000 -0.00009 -0.00004 -0.00013 2.98355 D13 0.19833 0.00000 0.00005 -0.00011 -0.00006 0.19827 D14 -2.98360 0.00000 0.00006 -0.00004 0.00003 -2.98358 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.827334D-09 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) 1.428 -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) 110.9109 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4458 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4475 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7763 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7752 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4149 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5551 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4703 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9221 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5554 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4698 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9219 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0626 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.063 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.573 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4774 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1639 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5764 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4737 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1594 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2033 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2095 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0079 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3515 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9522 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3638 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135398 -0.000008 0.107503 2 6 0 -0.982633 0.665064 0.034788 3 6 0 -0.982635 -0.665056 0.034855 4 1 0 1.527927 -0.000059 1.139315 5 1 0 -1.776168 1.394387 0.071302 6 1 0 -1.776168 -1.394377 0.071420 7 1 0 1.951274 0.000018 -0.620415 8 8 0 0.313166 -1.150948 -0.088386 9 8 0 0.313186 1.150955 -0.088323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221186 0.000000 3 C 2.221177 1.330120 0.000000 4 H 1.103954 2.822284 2.822229 0.000000 5 H 3.228446 1.078397 2.207335 3.741948 0.000000 6 H 3.228433 2.207337 1.078397 3.741867 2.788763 7 H 1.093397 3.078862 3.078883 1.809936 4.039376 8 O 1.427971 2.234317 1.389381 2.075438 3.296899 9 O 1.427969 1.389386 2.234327 2.075457 2.109535 6 7 8 9 6 H 0.000000 7 H 4.039405 0.000000 8 O 2.109529 2.071515 0.000000 9 O 3.296912 2.071499 2.301903 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 1.136970 -0.000018 0.093682 2 6 0 -0.981391 0.665072 0.031478 3 6 0 -0.981402 -0.665048 0.031548 4 1 0 1.534616 -0.000069 1.123533 5 1 0 -1.774728 1.394400 0.071929 6 1 0 -1.774750 -1.394363 0.072053 7 1 0 1.949223 0.000000 -0.638276 8 8 0 0.313767 -1.150952 -0.098122 9 8 0 0.313805 1.150951 -0.098064 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9521072 8.5606975 4.5431117 ********************************************************************** 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 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53321 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83251 0.86842 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03435 1.05748 1.05964 1.15362 Alpha virt. eigenvalues -- 1.21344 1.28715 1.39391 1.44131 1.45427 Alpha virt. eigenvalues -- 1.51820 1.57130 1.68541 1.71640 1.86123 Alpha virt. eigenvalues -- 1.91131 1.93717 1.97946 1.99315 2.06403 Alpha virt. eigenvalues -- 2.14246 2.18739 2.24268 2.26744 2.37797 Alpha virt. eigenvalues -- 2.42051 2.52270 2.55134 2.68950 2.71587 Alpha virt. eigenvalues -- 2.72855 2.86866 2.90455 3.10264 3.91138 Alpha virt. eigenvalues -- 4.02926 4.14598 4.29393 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00007 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00005 -0.00026 -0.00103 -0.00016 0.00000 4 2PY 0.00041 -0.00008 0.00000 0.00000 0.00001 5 2PZ -0.00002 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00051 -0.00276 -0.01356 0.00268 0.00000 7 3PX 0.00014 0.00075 0.00058 -0.00191 0.00000 8 3PY -0.00117 0.00022 0.00000 0.00000 0.00029 9 3PZ 0.00006 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00003 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00007 0.00037 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00003 0.00000 0.00000 0.00007 14 4XZ 0.00001 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70240 -0.70156 17 2S 0.00021 0.00019 -0.00034 0.03429 -0.03494 18 2PX 0.00033 0.00015 0.00006 0.00078 -0.00077 19 2PY 0.00010 0.00012 0.00015 0.00042 0.00010 20 2PZ -0.00004 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00194 -0.00083 0.00055 -0.00469 0.01146 22 3PX -0.00167 -0.00013 0.00114 -0.00018 -0.00014 23 3PY -0.00024 -0.00047 -0.00080 -0.00011 -0.00280 24 3PZ 0.00016 0.00006 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00003 0.00018 -0.00652 0.00617 26 4YY 0.00013 -0.00005 -0.00001 -0.00659 0.00627 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 28 4XY 0.00006 0.00009 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00000 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 0.70122 0.70274 32 2S -0.00013 0.00025 -0.00034 0.03423 0.03500 33 2PX -0.00025 0.00025 0.00006 0.00078 0.00077 34 2PY 0.00005 -0.00015 -0.00015 -0.00042 0.00010 35 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 36 3S 0.00151 -0.00147 0.00055 -0.00468 -0.01147 37 3PX 0.00151 -0.00071 0.00114 -0.00018 0.00014 38 3PY -0.00006 0.00052 0.00080 0.00012 -0.00280 39 3PZ -0.00013 0.00012 0.00001 -0.00005 0.00001 40 4XX -0.00011 0.00007 0.00018 -0.00651 -0.00618 41 4YY -0.00014 0.00000 -0.00001 -0.00658 -0.00629 42 4ZZ -0.00004 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY 0.00002 -0.00011 0.00002 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00001 46 4 H 1S 0.00002 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00025 0.00016 0.00066 0.00115 -0.00120 50 6 H 1S 0.00003 0.00011 0.00008 -0.00043 -0.00031 51 2S 0.00029 0.00006 0.00066 0.00115 0.00121 52 7 H 1S 0.00003 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00002 0.00013 0.00236 0.00035 0.00000 54 8 O 1S -0.56370 0.81716 -0.00007 0.00004 -0.00005 55 2S -0.01458 0.02128 0.00000 0.00043 0.00011 56 2PX 0.00018 -0.00023 -0.00010 0.00003 0.00003 57 2PY -0.00052 0.00072 0.00001 0.00007 -0.00003 58 2PZ -0.00009 0.00015 -0.00001 0.00004 -0.00001 59 3S -0.00760 0.01043 0.00123 -0.00178 0.00048 60 3PX 0.00024 -0.00015 0.00058 0.00030 0.00074 61 3PY -0.00018 0.00036 -0.00046 -0.00099 -0.00019 62 3PZ -0.00010 0.00003 0.00001 -0.00034 -0.00005 63 4XX 0.00466 -0.00673 -0.00023 -0.00019 -0.00051 64 4YY 0.00465 -0.00679 -0.00054 0.00014 -0.00013 65 4ZZ 0.00465 -0.00666 0.00010 0.00040 0.00020 66 4XY 0.00002 0.00000 -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 0.81715 0.56371 -0.00007 0.00004 0.00005 70 2S 0.02119 0.01472 0.00000 0.00043 -0.00011 71 2PX -0.00025 -0.00016 -0.00010 0.00003 -0.00003 72 2PY -0.00074 -0.00049 -0.00001 -0.00007 -0.00003 73 2PZ 0.00014 0.00011 -0.00001 0.00004 0.00001 74 3S 0.01081 0.00705 0.00123 -0.00178 -0.00048 75 3PX -0.00027 -0.00006 0.00058 0.00030 -0.00073 76 3PY -0.00030 -0.00027 0.00046 0.00099 -0.00019 77 3PZ 0.00010 -0.00001 0.00001 -0.00034 0.00005 78 4XX -0.00674 -0.00464 -0.00023 -0.00019 0.00051 79 4YY -0.00675 -0.00469 -0.00054 0.00014 0.00013 80 4ZZ -0.00671 -0.00458 0.00010 0.00041 -0.00019 81 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 82 4XZ 0.00001 -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 -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61313 1 1 C 1S -0.08252 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23779 0.26935 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08639 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 -0.21810 5 2PZ -0.01565 0.00000 0.01361 0.02181 -0.00001 6 3S 0.02884 0.00000 -0.16664 0.25459 0.00000 7 3PX 0.01161 0.00000 -0.01385 0.03060 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00604 0.00000 -0.00129 0.01576 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02447 0.00000 0.00000 0.01824 14 4XZ 0.00281 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 0.00689 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06784 -0.09894 17 2S 0.10884 0.08522 0.26496 0.13720 0.20541 18 2PX 0.07564 0.07492 -0.00343 -0.11510 -0.00283 19 2PY -0.00969 0.04793 -0.08112 -0.16434 0.14875 20 2PZ -0.00606 -0.00652 -0.00350 0.01954 -0.00551 21 3S 0.03815 -0.01287 0.17511 0.10886 0.17888 22 3PX -0.00536 -0.03692 -0.01209 -0.03222 -0.02017 23 3PY 0.00230 0.02735 -0.00854 -0.02791 0.03955 24 3PZ 0.00108 0.00274 0.00093 0.00667 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 -0.00198 29 4XZ -0.00171 -0.00201 -0.00111 0.00266 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 0.04450 -0.13164 -0.06784 0.09894 32 2S 0.10884 -0.08522 0.26496 0.13720 -0.20541 33 2PX 0.07564 -0.07492 -0.00343 -0.11509 0.00283 34 2PY 0.00969 0.04793 0.08112 0.16434 0.14875 35 2PZ -0.00606 0.00653 -0.00351 0.01954 0.00551 36 3S 0.03816 0.01287 0.17511 0.10887 -0.17888 37 3PX -0.00535 0.03692 -0.01209 -0.03221 0.02018 38 3PY -0.00230 0.02735 0.00854 0.02791 0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00667 -0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01369 -0.00550 41 4YY -0.00128 0.00834 0.00771 0.00668 0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 43 4XY -0.00253 0.00746 0.00279 0.01215 -0.00198 44 4XZ -0.00171 0.00202 -0.00111 0.00266 0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 46 4 H 1S 0.02494 0.00000 -0.06699 0.11630 0.00000 47 2S -0.00167 0.00000 -0.01242 0.03108 0.00000 48 5 H 1S 0.01197 0.01358 0.07131 0.04545 0.12898 49 2S -0.00529 -0.01473 0.01203 0.01173 0.05316 50 6 H 1S 0.01197 -0.01358 0.07131 0.04545 -0.12898 51 2S -0.00529 0.01473 0.01203 0.01173 -0.05315 52 7 H 1S 0.02422 0.00000 -0.07769 0.11915 0.00000 53 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 54 8 O 1S -0.13024 0.15216 0.02055 0.07081 -0.02781 55 2S 0.28296 -0.33477 -0.04955 -0.16679 0.06555 56 2PX -0.02429 0.03385 -0.15635 0.11048 0.25314 57 2PY 0.08772 -0.06200 -0.03181 0.08971 0.05713 58 2PZ 0.01461 -0.01589 -0.00375 0.01783 0.00516 59 3S 0.28213 -0.35684 -0.05032 -0.21264 0.08218 60 3PX -0.00836 0.02416 -0.07409 0.04203 0.12092 61 3PY 0.05240 -0.03823 -0.01263 0.05059 0.02369 62 3PZ 0.00752 -0.00900 -0.00103 0.00865 0.00153 63 4XX 0.00331 -0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00784 0.00003 -0.00574 0.01011 0.00423 65 4ZZ -0.00903 0.00860 -0.00150 -0.00075 0.00040 66 4XY 0.00045 0.00172 -0.01558 0.00323 0.01033 67 4XZ -0.00036 0.00078 -0.00264 0.00075 0.00300 68 4YZ 0.00307 -0.00234 -0.00086 0.00283 0.00084 69 9 O 1S -0.13024 -0.15216 0.02055 0.07081 0.02781 70 2S 0.28295 0.33477 -0.04954 -0.16679 -0.06556 71 2PX -0.02429 -0.03385 -0.15635 0.11048 -0.25313 72 2PY -0.08772 -0.06200 0.03181 -0.08971 0.05713 73 2PZ 0.01460 0.01588 -0.00375 0.01783 -0.00517 74 3S 0.28214 0.35684 -0.05031 -0.21264 -0.08218 75 3PX -0.00837 -0.02416 -0.07409 0.04203 -0.12092 76 3PY -0.05240 -0.03823 0.01264 -0.05059 0.02370 77 3PZ 0.00752 0.00899 -0.00103 0.00865 -0.00153 78 4XX 0.00331 0.00485 0.00584 -0.00031 0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01011 -0.00423 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 81 4XY -0.00045 0.00172 0.01558 -0.00323 0.01033 82 4XZ -0.00036 -0.00078 -0.00264 0.00074 -0.00300 83 4YZ -0.00307 -0.00233 0.00086 -0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 1 1 C 1S -0.01370 -0.00990 0.00000 -0.02616 0.04127 2 2S 0.02986 0.01881 0.00000 0.05365 -0.10339 3 2PX 0.21844 -0.02061 -0.00001 0.31800 0.16309 4 2PY 0.00000 -0.00002 -0.21550 -0.00001 0.00000 5 2PZ 0.00326 0.37799 -0.00003 -0.00296 0.05736 6 3S 0.04732 0.03460 0.00000 0.07003 -0.11123 7 3PX 0.07518 -0.01864 0.00000 0.12323 0.06826 8 3PY 0.00000 -0.00001 -0.09764 0.00000 0.00000 9 3PZ -0.00753 0.16047 -0.00001 -0.00387 0.02490 10 4XX -0.01355 -0.00288 0.00000 0.01455 -0.01271 11 4YY -0.00145 -0.00409 0.00000 -0.03467 0.01136 12 4ZZ 0.01122 0.00717 0.00000 0.02050 0.00410 13 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 14 4XZ -0.00620 0.00362 0.00000 -0.00758 -0.00345 15 4YZ 0.00000 0.00000 0.00376 0.00000 0.00000 16 2 C 1S -0.01229 0.00417 0.04030 -0.00777 -0.01417 17 2S 0.02483 -0.00817 -0.08125 0.02137 0.03046 18 2PX -0.16327 0.04953 0.24132 0.21591 -0.00841 19 2PY 0.22254 0.05591 -0.07567 0.01870 -0.31491 20 2PZ 0.00261 0.09570 -0.02991 -0.06300 0.02055 21 3S 0.05682 -0.00464 -0.12746 0.02076 0.05037 22 3PX -0.04472 0.01743 0.06862 0.07646 -0.01200 23 3PY 0.06616 0.01498 -0.00347 0.00900 -0.07164 24 3PZ -0.00055 0.04523 -0.01250 -0.02777 0.01042 25 4XX -0.00071 0.00463 0.00664 0.00164 -0.02055 26 4YY 0.00331 -0.00114 -0.00508 -0.00219 0.00869 27 4ZZ -0.00007 -0.00139 0.00135 -0.00253 0.00128 28 4XY 0.00464 0.00248 0.02948 0.00815 0.01075 29 4XZ -0.00072 0.00903 -0.00319 -0.00412 0.00240 30 4YZ -0.00019 -0.00243 -0.00325 0.00036 -0.00127 31 3 C 1S -0.01229 0.00416 -0.04031 -0.00778 -0.01417 32 2S 0.02483 -0.00816 0.08125 0.02137 0.03046 33 2PX -0.16328 0.04953 -0.24133 0.21590 -0.00843 34 2PY -0.22254 -0.05591 -0.07566 -0.01871 0.31491 35 2PZ 0.00263 0.09571 0.02995 -0.06301 0.02049 36 3S 0.05682 -0.00461 0.12746 0.02076 0.05036 37 3PX -0.04472 0.01745 -0.06863 0.07646 -0.01200 38 3PY -0.06616 -0.01497 -0.00347 -0.00901 0.07164 39 3PZ -0.00055 0.04523 0.01252 -0.02777 0.01039 40 4XX -0.00071 0.00463 -0.00664 0.00164 -0.02055 41 4YY 0.00331 -0.00114 0.00508 -0.00219 0.00869 42 4ZZ -0.00007 -0.00140 -0.00135 -0.00253 0.00128 43 4XY -0.00464 -0.00248 0.02948 -0.00815 -0.01075 44 4XZ -0.00072 0.00903 0.00320 -0.00412 0.00239 45 4YZ 0.00019 0.00243 -0.00325 -0.00036 0.00127 46 4 H 1S 0.05166 0.18254 -0.00001 0.09996 0.01932 47 2S 0.03905 0.11018 -0.00001 0.07002 0.03690 48 5 H 1S 0.14358 -0.00180 -0.19416 -0.08191 -0.13056 49 2S 0.08828 -0.00015 -0.15461 -0.06774 -0.13739 50 6 H 1S 0.14358 -0.00179 0.19416 -0.08190 -0.13055 51 2S 0.08828 -0.00014 0.15461 -0.06774 -0.13738 52 7 H 1S 0.08940 -0.12562 0.00000 0.17808 -0.00040 53 2S 0.05166 -0.07368 0.00000 0.12815 0.02091 54 8 O 1S -0.03122 0.00689 0.01715 0.02553 -0.04736 55 2S 0.07137 -0.01198 -0.03802 -0.05659 0.09380 56 2PX 0.00969 -0.06510 0.25784 -0.27520 0.11613 57 2PY -0.20382 -0.02943 0.03227 -0.03326 -0.26756 58 2PZ -0.01501 0.22667 0.03558 -0.05313 0.00210 59 3S 0.10315 -0.03686 -0.08370 -0.11272 0.22087 60 3PX 0.01278 -0.03137 0.13217 -0.14914 0.07863 61 3PY -0.11917 -0.02141 0.00917 -0.01326 -0.16499 62 3PZ -0.00684 0.13121 0.01964 -0.03427 0.00419 63 4XX 0.01154 0.00067 0.00278 0.01065 -0.00119 64 4YY -0.01790 -0.00287 0.00193 -0.00277 -0.01973 65 4ZZ 0.00382 0.00646 0.00213 0.00013 -0.00085 66 4XY 0.01117 -0.00179 0.01113 -0.01099 0.00026 67 4XZ 0.00060 -0.00139 0.00128 -0.00074 0.00107 68 4YZ -0.00290 0.01604 0.00145 -0.00362 -0.00070 69 9 O 1S -0.03122 0.00689 -0.01715 0.02553 -0.04736 70 2S 0.07137 -0.01197 0.03802 -0.05659 0.09379 71 2PX 0.00969 -0.06513 -0.25783 -0.27521 0.11612 72 2PY 0.20382 0.02944 0.03227 0.03327 0.26754 73 2PZ -0.01501 0.22666 -0.03560 -0.05315 0.00223 74 3S 0.10315 -0.03684 0.08370 -0.11272 0.22085 75 3PX 0.01279 -0.03139 -0.13217 -0.14914 0.07862 76 3PY 0.11917 0.02141 0.00917 0.01326 0.16498 77 3PZ -0.00684 0.13121 -0.01965 -0.03429 0.00428 78 4XX 0.01153 0.00067 -0.00278 0.01065 -0.00119 79 4YY -0.01790 -0.00287 -0.00193 -0.00277 -0.01973 80 4ZZ 0.00382 0.00646 -0.00213 0.00013 -0.00085 81 4XY -0.01118 0.00179 0.01113 0.01099 -0.00026 82 4XZ 0.00060 -0.00139 -0.00128 -0.00074 0.00107 83 4YZ 0.00290 -0.01604 0.00145 0.00362 0.00069 16 17 18 19 20 O O O O V Eigenvalues -- -0.36714 -0.35246 -0.33772 -0.19592 0.03796 1 1 C 1S 0.00001 -0.00503 0.00001 -0.00287 -0.00001 2 2S -0.00001 0.01098 -0.00001 0.01223 0.00002 3 2PX 0.00001 -0.05640 0.00001 0.00394 0.00000 4 2PY -0.16436 -0.00002 0.09657 -0.00001 -0.09796 5 2PZ -0.00002 0.27992 0.00000 -0.08316 0.00000 6 3S -0.00002 0.02016 -0.00002 -0.00031 0.00006 7 3PX 0.00000 -0.01007 0.00000 0.02622 0.00003 8 3PY -0.01632 -0.00001 -0.01172 -0.00001 -0.16630 9 3PZ 0.00000 0.07007 0.00000 0.04410 0.00000 10 4XX 0.00000 -0.01144 0.00000 0.00327 0.00000 11 4YY 0.00000 -0.00233 0.00000 0.00885 0.00000 12 4ZZ 0.00000 0.01178 0.00000 -0.01443 0.00000 13 4XY 0.02363 0.00000 -0.01146 0.00000 -0.00323 14 4XZ 0.00000 0.02864 0.00000 -0.02160 0.00000 15 4YZ -0.01167 0.00000 -0.02437 0.00000 -0.01690 16 2 C 1S 0.02633 0.00452 -0.01816 -0.00157 -0.00200 17 2S -0.05970 -0.01213 0.04303 0.01030 0.00082 18 2PX -0.10202 -0.05344 0.01855 -0.01727 0.01998 19 2PY -0.00216 -0.01193 -0.00194 -0.01259 -0.00976 20 2PZ -0.05881 -0.26658 -0.10461 -0.31060 0.44027 21 3S -0.09639 -0.01566 0.06835 -0.00150 0.04128 22 3PX 0.00209 -0.02349 -0.03588 -0.02427 0.02668 23 3PY 0.04932 -0.00826 -0.03599 0.00125 -0.02516 24 3PZ -0.04988 -0.15788 -0.07655 -0.22849 0.61430 25 4XX -0.01169 -0.00189 0.00590 0.00247 0.00033 26 4YY 0.01044 -0.00031 -0.00764 0.00156 -0.00254 27 4ZZ 0.00418 0.00204 0.00080 -0.00267 0.00127 28 4XY 0.00026 -0.00051 -0.00692 0.00264 -0.00011 29 4XZ -0.00689 -0.00837 -0.01237 0.01464 -0.00730 30 4YZ -0.00543 0.00815 -0.00788 0.01986 0.02408 31 3 C 1S -0.02633 0.00452 0.01816 -0.00156 0.00202 32 2S 0.05972 -0.01214 -0.04301 0.01029 -0.00083 33 2PX 0.10203 -0.05347 -0.01854 -0.01729 -0.02006 34 2PY -0.00208 0.01190 -0.00187 0.01256 -0.00976 35 2PZ 0.05883 -0.26656 0.10464 -0.31060 -0.44026 36 3S 0.09641 -0.01567 -0.06833 -0.00149 -0.04145 37 3PX -0.00209 -0.02351 0.03588 -0.02424 -0.02683 38 3PY 0.04934 0.00825 -0.03598 -0.00126 -0.02514 39 3PZ 0.04989 -0.15787 0.07657 -0.22849 -0.61428 40 4XX 0.01168 -0.00189 -0.00590 0.00248 -0.00032 41 4YY -0.01044 -0.00031 0.00764 0.00156 0.00255 42 4ZZ -0.00418 0.00204 -0.00080 -0.00267 -0.00128 43 4XY 0.00026 0.00051 -0.00692 -0.00264 -0.00012 44 4XZ 0.00689 -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 0.18232 -0.00001 -0.11643 0.00001 47 2S -0.00001 0.18663 0.00000 -0.21516 -0.00004 48 5 H 1S 0.01531 0.00840 0.01603 -0.00406 0.00258 49 2S 0.02694 0.01090 0.00268 -0.01322 0.00713 50 6 H 1S -0.01535 0.00842 -0.01606 -0.00405 -0.00258 51 2S -0.02698 0.01091 -0.00272 -0.01318 -0.00713 52 7 H 1S 0.00001 -0.16808 0.00000 0.08319 0.00000 53 2S 0.00001 -0.18185 0.00001 0.12345 -0.00005 54 8 O 1S 0.03812 -0.00433 -0.01597 0.00096 0.01293 55 2S -0.07862 0.00597 0.03260 -0.00311 -0.01642 56 2PX -0.07701 0.01722 0.02301 0.01768 -0.02358 57 2PY 0.33244 0.00768 -0.28561 -0.01383 -0.03529 58 2PZ 0.26645 -0.21123 0.34786 0.34486 0.17488 59 3S -0.14257 0.02683 0.04555 0.01219 -0.14171 60 3PX -0.05763 0.00706 0.01733 0.01975 -0.03602 61 3PY 0.21766 0.00849 -0.19574 -0.00309 -0.05437 62 3PZ 0.18410 -0.14054 0.24384 0.28457 0.19516 63 4XX -0.00063 -0.00242 -0.00103 0.00136 0.01001 64 4YY 0.01570 0.00060 -0.01464 -0.00106 0.00208 65 4ZZ 0.00163 -0.00268 0.00717 0.00014 0.00411 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 0.00451 69 9 O 1S -0.03812 -0.00434 0.01596 0.00096 -0.01294 70 2S 0.07864 0.00598 -0.03259 -0.00310 0.01645 71 2PX 0.07707 0.01722 -0.02297 0.01766 0.02352 72 2PY 0.33251 -0.00766 -0.28554 0.01381 -0.03532 73 2PZ -0.26642 -0.21128 -0.34786 0.34486 -0.17488 74 3S 0.14262 0.02684 -0.04551 0.01226 0.14185 75 3PX 0.05766 0.00707 -0.01730 0.01971 0.03593 76 3PY 0.21770 -0.00848 -0.19570 0.00306 -0.05442 77 3PZ -0.18408 -0.14057 -0.24383 0.28458 -0.19516 78 4XX 0.00063 -0.00243 0.00103 0.00136 -0.01001 79 4YY -0.01571 0.00060 0.01464 -0.00107 -0.00208 80 4ZZ -0.00163 -0.00268 -0.00717 0.00013 -0.00412 81 4XY -0.00807 0.00027 0.00434 -0.00080 0.00041 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 -- 0.11562 0.11924 0.13058 0.14114 0.16653 1 1 C 1S -0.00004 -0.10624 -0.04026 -0.03935 0.00025 2 2S 0.00007 0.17979 0.04887 0.05563 -0.00033 3 2PX 0.00010 0.24254 0.19571 -0.10983 0.00119 4 2PY 0.35980 -0.00012 -0.00003 -0.00001 -0.27100 5 2PZ 0.00005 0.04363 0.05571 -0.13694 -0.00274 6 3S 0.00057 1.60502 0.78947 0.39062 -0.00303 7 3PX 0.00028 0.67243 0.57837 -0.37634 0.00389 8 3PY 0.93047 -0.00032 -0.00007 -0.00001 -0.69569 9 3PZ 0.00011 0.13393 0.11492 -0.33828 -0.00713 10 4XX 0.00000 -0.00720 -0.00093 -0.01938 0.00000 11 4YY 0.00000 -0.00703 0.00770 0.00573 0.00005 12 4ZZ -0.00001 -0.01420 -0.01198 0.00741 -0.00001 13 4XY 0.03209 -0.00001 0.00000 0.00000 -0.01393 14 4XZ 0.00000 0.00429 0.00127 -0.00324 0.00008 15 4YZ 0.00033 0.00000 0.00000 0.00000 -0.00257 16 2 C 1S -0.06533 -0.01680 0.00447 -0.07054 -0.07571 17 2S 0.14797 0.06269 0.01850 0.09596 0.14801 18 2PX 0.06186 -0.12121 0.28271 0.07478 -0.19519 19 2PY 0.12525 0.06677 -0.09567 0.16709 0.03252 20 2PZ 0.04519 0.03329 -0.00596 -0.02114 -0.02626 21 3S 0.38939 0.24911 -0.38086 1.18851 0.93957 22 3PX -0.21439 -0.34313 0.60583 0.25770 -0.97627 23 3PY 0.56108 0.11865 -0.19004 0.59556 0.25576 24 3PZ 0.08964 0.03908 -0.03558 -0.04339 -0.00922 25 4XX -0.01752 0.00162 -0.01366 -0.02344 -0.00678 26 4YY -0.00017 0.00030 0.01237 0.00863 -0.01786 27 4ZZ 0.00517 -0.00116 0.00391 0.00933 0.00124 28 4XY 0.00289 0.01406 -0.03019 -0.01227 -0.01553 29 4XZ -0.00069 -0.00404 0.00064 0.00477 0.00405 30 4YZ 0.00173 -0.00290 0.00116 0.00245 -0.00048 31 3 C 1S 0.06532 -0.01685 0.00446 -0.07053 0.07575 32 2S -0.14792 0.06281 0.01851 0.09593 -0.14805 33 2PX -0.06192 -0.12117 0.28272 0.07479 0.19529 34 2PY 0.12522 -0.06685 0.09565 -0.16708 0.03277 35 2PZ -0.04516 0.03339 -0.00601 -0.02122 0.02617 36 3S -0.38929 0.24944 -0.38083 1.18838 -0.94187 37 3PX 0.21420 -0.34333 0.60582 0.25781 0.97640 38 3PY 0.56102 -0.11903 0.19000 -0.59551 0.25746 39 3PZ -0.08965 0.03927 -0.03569 -0.04357 0.00951 40 4XX 0.01752 0.00160 -0.01366 -0.02344 0.00679 41 4YY 0.00018 0.00030 0.01237 0.00863 0.01783 42 4ZZ -0.00517 -0.00116 0.00391 0.00933 -0.00130 43 4XY 0.00288 -0.01406 0.03019 0.01227 -0.01556 44 4XZ 0.00069 -0.00404 0.00064 0.00477 -0.00410 45 4YZ 0.00173 0.00290 -0.00116 -0.00244 -0.00057 46 4 H 1S -0.00002 -0.04041 -0.04954 -0.00588 0.00034 47 2S -0.00047 -1.14536 -0.75117 0.32752 0.00925 48 5 H 1S -0.08691 -0.04334 0.06924 -0.01848 -0.01395 49 2S -0.92244 -0.63505 1.00492 -0.82401 -1.42079 50 6 H 1S 0.08688 -0.04340 0.06924 -0.01847 0.01402 51 2S 0.92211 -0.63576 1.00486 -0.82380 1.42306 52 7 H 1S -0.00002 -0.05061 -0.05457 -0.04541 -0.00038 53 2S -0.00042 -1.24491 -0.76799 -0.30078 -0.00874 54 8 O 1S -0.07072 -0.01411 0.02450 0.07261 0.04047 55 2S 0.12169 0.03940 -0.04716 -0.08982 -0.01705 56 2PX 0.04658 -0.08133 0.14955 0.17261 -0.15652 57 2PY 0.11629 0.03152 -0.05053 -0.11516 -0.02551 58 2PZ 0.07595 -0.01456 -0.02456 -0.00139 -0.04360 59 3S 0.74327 0.16773 -0.26541 -0.97073 -0.72642 60 3PX 0.12328 -0.18484 0.19059 0.35711 -0.15459 61 3PY 0.19282 0.10639 -0.08789 -0.25711 -0.20218 62 3PZ 0.11297 -0.01717 -0.02960 -0.01035 -0.08230 63 4XX -0.03853 0.01515 0.01101 0.02755 0.02320 64 4YY -0.00497 0.00361 0.00588 0.01891 0.02124 65 4ZZ -0.01800 -0.00708 0.00001 0.03821 0.02337 66 4XY 0.00352 0.00424 -0.00452 0.01192 0.00570 67 4XZ 0.00048 0.00151 0.00182 0.00006 0.00094 68 4YZ 0.00336 0.00098 0.00070 -0.00464 -0.00289 69 9 O 1S 0.07071 -0.01416 0.02450 0.07261 -0.04076 70 2S -0.12167 0.03948 -0.04715 -0.08983 0.01735 71 2PX -0.04662 -0.08131 0.14957 0.17264 0.15653 72 2PY 0.11627 -0.03159 0.05051 0.11516 -0.02644 73 2PZ -0.07594 -0.01450 -0.02456 -0.00140 0.04476 74 3S -0.74312 0.16819 -0.26532 -0.97065 0.73066 75 3PX -0.12339 -0.18476 0.19061 0.35714 0.15431 76 3PY 0.19274 -0.10651 0.08786 0.25708 -0.20418 77 3PZ -0.11296 -0.01708 -0.02959 -0.01033 0.08484 78 4XX 0.03854 0.01513 0.01101 0.02755 -0.02325 79 4YY 0.00497 0.00361 0.00588 0.01890 -0.02134 80 4ZZ 0.01799 -0.00709 0.00001 0.03821 -0.02355 81 4XY 0.00352 -0.00424 0.00452 -0.01192 0.00573 82 4XZ -0.00048 0.00151 0.00181 0.00006 -0.00099 83 4YZ 0.00336 -0.00098 -0.00070 0.00464 -0.00275 26 27 28 29 30 V V V V V Eigenvalues -- 0.16678 0.19471 0.32418 0.39148 0.48287 1 1 C 1S 0.04126 -0.13079 0.00000 0.00000 -0.00097 2 2S -0.05493 0.22117 0.00000 0.00001 0.32423 3 2PX 0.19397 -0.25467 -0.00001 0.00001 -0.47798 4 2PY 0.00168 0.00002 -0.07347 0.43094 0.00000 5 2PZ -0.44966 -0.17559 -0.00001 -0.00001 -0.11172 6 3S -0.49850 1.66613 -0.00002 -0.00005 -0.92655 7 3PX 0.63291 -0.93071 -0.00001 0.00003 1.27761 8 3PY 0.00434 0.00007 -0.93016 -0.43041 -0.00002 9 3PZ -1.16603 -0.47787 -0.00005 -0.00002 0.26141 10 4XX 0.00036 -0.00472 0.00000 0.00000 0.03388 11 4YY 0.00751 -0.03237 0.00000 0.00000 -0.04316 12 4ZZ -0.00200 0.03336 0.00000 0.00000 -0.00499 13 4XY 0.00009 0.00000 -0.01158 0.02533 0.00000 14 4XZ 0.01375 -0.01232 0.00000 0.00000 0.00932 15 4YZ 0.00002 0.00000 -0.00961 0.00710 0.00000 16 2 C 1S 0.00381 0.03902 0.00423 0.11513 0.01420 17 2S -0.00318 -0.09545 0.01414 -0.09251 0.25030 18 2PX 0.01076 -0.05140 0.19574 -0.25875 -0.30553 19 2PY -0.01938 -0.13821 0.16776 0.15288 -0.34109 20 2PZ -0.00811 -0.00632 -0.02872 0.03909 0.00422 21 3S -0.18287 -0.46388 -1.24156 -3.34603 -0.08876 22 3PX 0.02128 -0.09406 1.03915 -1.40982 0.45638 23 3PY -0.13625 -0.15683 1.81322 2.40320 0.45842 24 3PZ 0.02469 -0.00390 -0.13852 0.12401 0.01647 25 4XX 0.00133 -0.00071 -0.01575 -0.00263 0.02815 26 4YY -0.00215 0.00200 0.01438 0.03294 0.07847 27 4ZZ -0.00467 -0.00117 0.01060 -0.01511 -0.03009 28 4XY 0.00251 0.01784 0.00566 -0.00295 0.00653 29 4XZ -0.00359 0.00242 0.00471 -0.00505 -0.01173 30 4YZ 0.00785 -0.00173 -0.00079 0.00021 -0.00312 31 3 C 1S 0.00289 0.03902 -0.00423 -0.11513 0.01420 32 2S -0.00139 -0.09545 -0.01415 0.09253 0.25029 33 2PX 0.00838 -0.05139 -0.19574 0.25875 -0.30554 34 2PY 0.01897 0.13821 0.16776 0.15288 0.34109 35 2PZ -0.00842 -0.00629 0.02872 -0.03910 0.00424 36 3S -0.17145 -0.46382 1.24155 3.34604 -0.08884 37 3PX 0.00940 -0.09402 -1.03911 1.40989 0.45636 38 3PY 0.13310 0.15688 1.81326 2.40315 -0.45851 39 3PZ 0.02461 -0.00386 0.13841 -0.12434 0.01650 40 4XX 0.00124 -0.00071 0.01575 0.00264 0.02815 41 4YY -0.00237 0.00200 -0.01439 -0.03293 0.07847 42 4ZZ -0.00465 -0.00117 -0.01060 0.01511 -0.03009 43 4XY -0.00232 -0.01784 0.00565 -0.00295 -0.00652 44 4XZ -0.00354 0.00242 -0.00472 0.00506 -0.01174 45 4YZ -0.00784 0.00173 -0.00079 0.00022 0.00311 46 4 H 1S 0.05504 0.05059 0.00000 -0.00002 -0.07112 47 2S 1.52201 0.09601 0.00003 0.00003 -0.08481 48 5 H 1S 0.00603 -0.04759 -0.06640 0.12520 0.17601 49 2S 0.18949 0.34532 -0.12000 -1.25352 -0.00228 50 6 H 1S 0.00587 -0.04759 0.06639 -0.12519 0.17602 51 2S 0.17217 0.34535 0.12001 1.25352 -0.00232 52 7 H 1S -0.06184 0.04901 0.00000 0.00001 -0.05554 53 2S -1.42874 -0.50632 -0.00001 -0.00003 -0.13392 54 8 O 1S -0.02264 0.04052 -0.02880 0.03848 -0.01635 55 2S 0.02431 -0.04311 0.05433 -0.02052 -0.01709 56 2PX 0.00418 -0.22332 -0.27431 0.20764 -0.11894 57 2PY 0.07493 -0.24322 -0.07964 -0.00207 -0.04352 58 2PZ 0.09602 0.01804 -0.01151 0.00884 -0.02818 59 3S 0.34010 -0.61768 0.41251 -0.96237 0.42812 60 3PX -0.01630 -0.39999 -0.70930 0.35143 0.06553 61 3PY 0.16174 -0.51037 -0.16383 -0.36269 0.35265 62 3PZ 0.21063 0.01819 -0.00684 -0.04891 0.00752 63 4XX -0.00457 0.00334 0.00263 0.01162 -0.05195 64 4YY -0.00784 0.01711 -0.01598 -0.00418 0.05941 65 4ZZ -0.01379 0.02669 -0.00519 0.03533 -0.04811 66 4XY -0.00238 0.01047 -0.02303 -0.04141 0.04191 67 4XZ -0.00403 -0.00340 0.00007 -0.00641 0.01002 68 4YZ -0.01076 -0.00273 -0.00048 -0.00678 0.00606 69 9 O 1S -0.02214 0.04052 0.02881 -0.03848 -0.01635 70 2S 0.02410 -0.04311 -0.05434 0.02053 -0.01709 71 2PX 0.00226 -0.22332 0.27431 -0.20764 -0.11892 72 2PY -0.07461 0.24323 -0.07964 -0.00207 0.04352 73 2PZ 0.09548 0.01804 0.01155 -0.00887 -0.02816 74 3S 0.33115 -0.61771 -0.41250 0.96238 0.42810 75 3PX -0.01823 -0.40000 0.70929 -0.35141 0.06553 76 3PY -0.15924 0.51039 -0.16385 -0.36271 -0.35264 77 3PZ 0.20960 0.01820 0.00692 0.04889 0.00751 78 4XX -0.00428 0.00334 -0.00263 -0.01162 -0.05195 79 4YY -0.00759 0.01711 0.01598 0.00419 0.05941 80 4ZZ -0.01350 0.02669 0.00519 -0.03533 -0.04811 81 4XY 0.00231 -0.01047 -0.02303 -0.04141 -0.04190 82 4XZ -0.00401 -0.00341 -0.00007 0.00640 0.01001 83 4YZ 0.01079 0.00273 -0.00048 -0.00678 -0.00606 31 32 33 34 35 V V V V V Eigenvalues -- 0.51816 0.53321 0.54520 0.58046 0.60432 1 1 C 1S -0.01485 -0.02616 0.00000 0.01094 0.00000 2 2S 0.22121 0.25650 -0.00002 -0.00130 0.00000 3 2PX -0.31660 -0.59949 0.00002 -0.07815 -0.00006 4 2PY -0.00002 0.00000 -0.85089 0.00000 0.10047 5 2PZ -0.27404 -0.05560 -0.00006 -0.10012 0.00009 6 3S -0.39361 -0.45149 0.00002 -0.04805 0.00002 7 3PX 0.72920 1.26099 -0.00003 0.67265 0.00019 8 3PY 0.00002 0.00001 1.46745 -0.00003 -0.20976 9 3PZ 0.66252 0.01362 0.00008 0.40295 -0.00022 10 4XX 0.01559 -0.00237 0.00000 0.04565 0.00000 11 4YY -0.01948 -0.04067 0.00000 0.02143 0.00000 12 4ZZ -0.01610 -0.00791 0.00000 -0.05207 0.00000 13 4XY 0.00000 0.00000 -0.07762 0.00000 -0.03487 14 4XZ -0.03633 0.02865 -0.00001 -0.00019 0.00002 15 4YZ 0.00000 0.00000 -0.01460 0.00000 0.01796 16 2 C 1S -0.02060 -0.03067 0.06290 -0.01918 -0.04425 17 2S -0.06095 0.02923 -0.11623 -0.65842 -0.27234 18 2PX 0.11516 0.23939 -0.15075 -0.21680 -0.50562 19 2PY 0.15369 0.22711 0.09130 -0.05481 -0.48543 20 2PZ -0.54554 0.37107 -0.09322 0.11119 0.05921 21 3S -0.02526 -0.23382 -1.51113 1.15460 1.36245 22 3PX -0.07769 -0.17772 -0.36478 0.53287 1.37038 23 3PY -0.29141 -0.47946 1.17608 0.21477 0.03801 24 3PZ 0.52379 -0.32846 0.17712 -0.13677 -0.15272 25 4XX -0.03444 -0.03567 0.02619 -0.04379 0.04730 26 4YY -0.01514 -0.00404 0.01415 -0.07640 -0.11088 27 4ZZ 0.01130 0.00834 -0.02379 0.01100 0.01625 28 4XY -0.01214 -0.02408 -0.02201 0.09974 0.01205 29 4XZ -0.00896 0.01137 -0.00406 0.00630 -0.00486 30 4YZ 0.02815 -0.02391 0.00064 -0.01790 -0.00127 31 3 C 1S -0.02060 -0.03068 -0.06290 -0.01918 0.04424 32 2S -0.06096 0.02921 0.11622 -0.65846 0.27224 33 2PX 0.11515 0.23937 0.15073 -0.21687 0.50559 34 2PY -0.15371 -0.22708 0.09131 0.05488 -0.48545 35 2PZ -0.54550 0.37113 0.09327 0.11113 -0.05925 36 3S -0.02524 -0.23354 1.51116 1.15471 -1.36228 37 3PX -0.07768 -0.17750 0.36483 0.53303 -1.37029 38 3PY 0.29144 0.47955 1.17604 -0.21486 0.03803 39 3PZ 0.52374 -0.32853 -0.17734 -0.13673 0.15288 40 4XX -0.03444 -0.03566 -0.02618 -0.04379 -0.04731 41 4YY -0.01516 -0.00404 -0.01415 -0.07640 0.11087 42 4ZZ 0.01131 0.00833 0.02379 0.01100 -0.01625 43 4XY 0.01214 0.02408 -0.02201 -0.09974 0.01203 44 4XZ -0.00896 0.01137 0.00407 0.00631 0.00486 45 4YZ -0.02815 0.02391 0.00065 0.01791 -0.00130 46 4 H 1S -0.23088 -0.02395 -0.00001 -0.28542 0.00003 47 2S -0.21877 -0.08251 0.00001 -0.18760 0.00003 48 5 H 1S -0.09395 -0.09958 0.14679 -0.39210 -0.23109 49 2S 0.11874 0.20897 -0.59492 0.22602 0.35108 50 6 H 1S -0.09398 -0.09959 -0.14677 -0.39211 0.23099 51 2S 0.11876 0.20905 0.59492 0.22603 -0.35100 52 7 H 1S 0.04928 -0.21249 0.00002 -0.06360 -0.00010 53 2S -0.01933 -0.20794 0.00001 -0.14380 -0.00009 54 8 O 1S 0.00198 0.00462 0.01107 0.01138 -0.00718 55 2S -0.12851 -0.22898 -0.12038 -0.01247 0.00923 56 2PX 0.03275 0.02958 0.02646 -0.07715 0.14174 57 2PY -0.13225 -0.22646 -0.27671 0.22066 -0.12927 58 2PZ -0.12668 0.01858 -0.02016 -0.01357 -0.01040 59 3S 0.55023 0.85058 0.44017 -0.36651 0.67842 60 3PX -0.02489 -0.08494 0.29624 0.26722 -0.30250 61 3PY 0.16199 0.22600 0.01630 -0.12015 0.15573 62 3PZ -0.11694 0.09317 0.05554 -0.05465 0.02192 63 4XX 0.00248 -0.01887 0.03049 -0.05199 0.10970 64 4YY 0.00175 -0.00519 -0.00726 -0.00682 -0.01506 65 4ZZ -0.06643 -0.10198 -0.04603 0.03602 -0.03967 66 4XY 0.00628 0.00982 0.06231 0.04373 -0.04111 67 4XZ 0.01846 -0.01505 0.00838 0.01492 -0.01820 68 4YZ 0.00181 0.01259 0.02274 -0.00160 -0.00042 69 9 O 1S 0.00198 0.00462 -0.01107 0.01138 0.00718 70 2S -0.12850 -0.22898 0.12041 -0.01248 -0.00928 71 2PX 0.03275 0.02960 -0.02647 -0.07714 -0.14177 72 2PY 0.13223 0.22647 -0.27674 -0.22063 -0.12929 73 2PZ -0.12667 0.01860 0.02014 -0.01360 0.01045 74 3S 0.55017 0.85070 -0.44029 -0.36638 -0.67836 75 3PX -0.02490 -0.08502 -0.29621 0.26720 0.30253 76 3PY -0.16198 -0.22603 0.01634 0.12012 0.15573 77 3PZ -0.11696 0.09314 -0.05554 -0.05460 -0.02186 78 4XX 0.00247 -0.01886 -0.03049 -0.05198 -0.10972 79 4YY 0.00175 -0.00519 0.00726 -0.00682 0.01505 80 4ZZ -0.06642 -0.10199 0.04604 0.03602 0.03966 81 4XY -0.00627 -0.00981 0.06231 -0.04372 -0.04111 82 4XZ 0.01846 -0.01505 -0.00838 0.01490 0.01818 83 4YZ -0.00180 -0.01258 0.02274 0.00159 -0.00041 36 37 38 39 40 V V V V V Eigenvalues -- 0.62294 0.66866 0.72948 0.80966 0.82784 1 1 C 1S 0.00000 0.01115 0.01750 -0.06132 -0.00007 2 2S 0.00002 -0.02837 0.34292 -0.08856 0.00034 3 2PX -0.00002 0.16110 0.05712 0.30734 0.00015 4 2PY -0.11708 0.00004 0.00001 0.00003 -0.03727 5 2PZ 0.00001 -0.56693 -0.37632 -0.59704 0.00064 6 3S -0.00003 -0.02900 -0.68138 0.39514 -0.00051 7 3PX 0.00004 -0.50418 -0.93893 -0.66271 -0.00063 8 3PY 0.20598 -0.00014 -0.00001 -0.00008 0.12231 9 3PZ -0.00003 1.61654 0.82708 1.29811 -0.00133 10 4XX -0.00001 0.05982 -0.06716 -0.07994 -0.00003 11 4YY 0.00000 -0.03236 0.09168 0.02648 0.00012 12 4ZZ 0.00000 -0.02134 0.05833 -0.02266 -0.00012 13 4XY -0.00956 0.00000 0.00000 -0.00001 0.02555 14 4XZ 0.00000 -0.09850 0.01799 0.10297 -0.00014 15 4YZ -0.00101 0.00000 0.00000 0.00001 -0.01010 16 2 C 1S 0.00898 0.01011 0.00146 0.02338 0.00637 17 2S -0.01097 -0.05459 0.27343 0.07601 -0.02405 18 2PX 0.04137 -0.03527 0.32291 0.09903 0.53882 19 2PY 0.04504 0.05287 -0.25765 -0.03129 -0.66499 20 2PZ 0.74420 0.24692 0.04112 -0.00726 -0.01380 21 3S -0.07538 -0.08040 0.22088 -0.07427 -2.15338 22 3PX -0.05922 0.04267 -0.84513 -0.17951 -2.65910 23 3PY 0.02204 -0.16782 0.91103 0.03370 3.01428 24 3PZ -1.24888 -0.34739 -0.06383 -0.04321 0.13776 25 4XX 0.01181 0.02475 -0.05869 0.07989 0.01624 26 4YY 0.01144 -0.01505 0.05986 0.00323 -0.14543 27 4ZZ -0.01000 -0.00408 -0.00007 -0.03175 0.01303 28 4XY -0.00156 -0.05383 0.04048 0.00286 -0.02275 29 4XZ 0.02087 0.04107 0.02547 0.01957 0.00101 30 4YZ 0.01600 -0.04740 -0.01794 -0.01477 0.00239 31 3 C 1S -0.00898 0.01014 0.00146 0.02339 -0.00634 32 2S 0.01104 -0.05461 0.27339 0.07600 0.02486 33 2PX -0.04134 -0.03518 0.32290 0.09917 -0.53835 34 2PY 0.04500 -0.05313 0.25755 0.03146 -0.66482 35 2PZ -0.74422 0.24685 0.04113 -0.00727 0.01391 36 3S 0.07527 -0.08036 0.22113 -0.07489 2.15255 37 3PX 0.05910 0.04263 -0.84492 -0.18024 2.65814 38 3PY 0.02211 0.16821 -0.91072 -0.03454 3.01384 39 3PZ 1.24890 -0.34730 -0.06383 -0.04315 -0.13820 40 4XX -0.01182 0.02475 -0.05869 0.07989 -0.01612 41 4YY -0.01143 -0.01497 0.05989 0.00319 0.14553 42 4ZZ 0.01000 -0.00412 -0.00008 -0.03175 -0.01311 43 4XY -0.00155 0.05385 -0.04047 -0.00285 -0.02280 44 4XZ -0.02086 0.04107 0.02547 0.01956 -0.00102 45 4YZ 0.01600 0.04740 0.01793 0.01477 0.00241 46 4 H 1S 0.00000 -0.24704 0.33527 -0.04680 -0.00106 47 2S 0.00001 -0.50354 -0.29398 -0.87213 0.00195 48 5 H 1S 0.04110 0.21508 -0.31652 0.16917 0.22088 49 2S -0.03413 -0.08238 -0.53748 -0.21398 -2.23592 50 6 H 1S -0.04110 0.21526 -0.31647 0.16924 -0.22087 51 2S 0.03409 -0.08236 -0.53735 -0.21460 2.23551 52 7 H 1S -0.00002 0.47300 0.07993 -0.83196 -0.00005 53 2S -0.00001 0.47206 1.06095 1.41395 -0.00035 54 8 O 1S 0.00042 -0.00514 -0.00049 0.00623 0.00633 55 2S -0.01620 0.10107 0.09072 -0.21542 0.08071 56 2PX 0.00939 0.03348 0.17488 -0.27833 -0.03174 57 2PY -0.04048 -0.07260 0.12726 0.09475 0.03200 58 2PZ -0.07222 -0.21122 -0.08987 0.01736 -0.00624 59 3S 0.10390 -0.14736 0.04058 0.21558 -0.82384 60 3PX 0.00233 0.01775 -0.13210 0.26394 0.19756 61 3PY 0.02710 0.00347 0.11242 -0.19185 -0.29148 62 3PZ -0.10511 -0.04312 -0.01469 -0.16361 -0.02547 63 4XX 0.01001 0.00788 0.09922 -0.04568 0.01814 64 4YY 0.00123 0.04261 0.00217 -0.09108 -0.02501 65 4ZZ -0.01236 0.03643 -0.01135 -0.06894 0.05120 66 4XY 0.00391 -0.01503 0.03753 -0.00393 0.06510 67 4XZ 0.03174 0.00068 -0.02097 -0.02358 0.00446 68 4YZ -0.02952 0.02707 0.00166 -0.02836 -0.00610 69 9 O 1S -0.00042 -0.00514 -0.00049 0.00623 -0.00632 70 2S 0.01617 0.10099 0.09069 -0.21541 -0.08123 71 2PX -0.00938 0.03349 0.17490 -0.27832 0.03132 72 2PY -0.04043 0.07260 -0.12727 -0.09474 0.03166 73 2PZ 0.07222 -0.21123 -0.08981 0.01733 0.00577 74 3S -0.10369 -0.14724 0.04071 0.21541 0.82473 75 3PX -0.00240 0.01780 -0.13214 0.26399 -0.19732 76 3PY 0.02704 -0.00350 -0.11243 0.19192 -0.29106 77 3PZ 0.10513 -0.04310 -0.01473 -0.16358 0.02608 78 4XX -0.00999 0.00784 0.09921 -0.04568 -0.01816 79 4YY -0.00123 0.04260 0.00216 -0.09110 0.02473 80 4ZZ 0.01234 0.03641 -0.01137 -0.06893 -0.05136 81 4XY 0.00392 0.01503 -0.03753 0.00392 0.06510 82 4XZ -0.03175 0.00067 -0.02096 -0.02358 -0.00441 83 4YZ -0.02952 -0.02708 -0.00166 0.02836 -0.00622 41 42 43 44 45 V V V V V Eigenvalues -- 0.83251 0.86842 0.89891 0.96009 1.00701 1 1 C 1S -0.04748 -0.00783 -0.00226 0.00000 0.00000 2 2S 0.30462 -0.04231 -1.18796 -0.00001 -0.00003 3 2PX 0.10146 -0.05363 -0.52536 -0.00003 0.00000 4 2PY 0.00001 0.00000 0.00001 -0.15597 -0.20356 5 2PZ 0.53318 0.11406 -0.05684 0.00001 0.00001 6 3S -0.49025 -0.03267 3.12824 0.00008 0.00001 7 3PX -0.52134 0.26680 0.40048 0.00001 0.00009 8 3PY -0.00008 -0.00001 0.00000 0.45362 0.75091 9 3PZ -1.02591 -0.16535 -0.00742 -0.00003 -0.00007 10 4XX -0.00963 0.04724 -0.02262 -0.00001 0.00000 11 4YY 0.09515 -0.04509 -0.07209 0.00000 -0.00001 12 4ZZ -0.09129 -0.03439 0.00476 0.00001 0.00000 13 4XY -0.00003 0.00000 0.00000 0.01198 0.02774 14 4XZ -0.12760 0.01425 -0.03915 0.00000 0.00001 15 4YZ 0.00003 0.00000 0.00000 0.09395 -0.05538 16 2 C 1S 0.01306 0.01289 0.01299 -0.00855 -0.01373 17 2S 0.29182 -0.79426 0.15674 0.00109 -0.56211 18 2PX 0.20502 0.37643 0.14083 -0.05623 0.03254 19 2PY -0.08161 -0.39449 -0.02140 -0.05347 0.09187 20 2PZ 0.04660 -0.02545 -0.02129 0.07350 -0.00347 21 3S -0.24128 1.86033 -0.17505 -0.81857 0.57925 22 3PX -0.45579 -0.89786 -0.25961 -0.46812 -1.55698 23 3PY 0.21941 1.04912 -0.00524 0.61551 0.58570 24 3PZ -0.06549 0.08342 0.00713 -0.36827 0.25451 25 4XX 0.03539 -0.01495 0.08193 -0.07606 -0.15199 26 4YY 0.04107 -0.03561 0.01172 -0.01955 -0.01267 27 4ZZ -0.03326 -0.06261 -0.03908 0.03141 0.02520 28 4XY 0.01479 -0.12524 -0.00834 -0.00145 0.06458 29 4XZ -0.00540 -0.01697 0.00239 0.00910 0.00823 30 4YZ -0.01498 0.01567 -0.00427 -0.00999 0.00165 31 3 C 1S 0.01308 0.01289 0.01299 0.00855 0.01373 32 2S 0.29169 -0.79422 0.15673 -0.00104 0.56202 33 2PX 0.20639 0.37637 0.14084 0.05626 -0.03256 34 2PY 0.08325 0.39442 0.02142 -0.05345 0.09187 35 2PZ 0.04657 -0.02546 -0.02131 -0.07352 0.00341 36 3S -0.24622 1.86030 -0.17503 0.81861 -0.57911 37 3PX -0.46225 -0.89773 -0.25958 0.46807 1.55705 38 3PY -0.22670 -1.04890 0.00520 0.61541 0.58566 39 3PZ -0.06515 0.08346 0.00719 0.36823 -0.25454 40 4XX 0.03543 -0.01495 0.08194 0.07606 0.15199 41 4YY 0.04072 -0.03561 0.01172 0.01956 0.01266 42 4ZZ -0.03324 -0.06260 -0.03908 -0.03141 -0.02519 43 4XY -0.01473 0.12523 0.00835 -0.00146 0.06458 44 4XZ -0.00540 -0.01697 0.00238 -0.00911 -0.00822 45 4YZ 0.01496 -0.01567 0.00426 -0.00998 0.00165 46 4 H 1S -0.85507 -0.03862 0.32495 0.00002 0.00002 47 2S 1.60185 0.10449 -1.05091 0.00001 0.00001 48 5 H 1S 0.00094 0.37919 0.04413 -0.14740 -0.51494 49 2S -0.24075 -1.74006 -0.16183 -0.17244 -0.69382 50 6 H 1S 0.00159 0.37910 0.04417 0.14739 0.51495 51 2S -0.24632 -1.73983 -0.16188 0.17238 0.69381 52 7 H 1S 0.07579 0.00110 0.46103 0.00001 -0.00004 53 2S -0.31193 -0.19583 -1.33321 -0.00004 -0.00006 54 8 O 1S 0.00505 -0.01258 0.00274 0.00364 0.00779 55 2S -0.18289 -0.04628 -0.23882 -0.24137 -0.26707 56 2PX -0.12685 0.01016 -0.09154 -0.17234 -0.15131 57 2PY 0.12025 -0.08267 0.30964 0.14440 0.18788 58 2PZ -0.20024 0.05204 -0.05667 0.57103 -0.27457 59 3S 0.34532 0.24971 0.15858 0.33807 0.23503 60 3PX 0.06018 -0.00527 -0.03995 0.40453 0.52451 61 3PY -0.13026 0.36934 -0.51198 -0.30785 -0.43838 62 3PZ 0.27401 -0.02769 0.03239 -0.74129 0.35366 63 4XX -0.00386 -0.06653 -0.09798 -0.09002 -0.12819 64 4YY -0.09721 0.04623 -0.07672 -0.05846 -0.01112 65 4ZZ -0.05783 -0.02472 -0.08009 -0.08665 -0.09121 66 4XY 0.00034 -0.02512 -0.06141 -0.00177 -0.05100 67 4XZ 0.02846 0.00955 -0.01131 -0.04312 0.02046 68 4YZ 0.05017 0.00078 0.00506 0.01310 0.00966 69 9 O 1S 0.00506 -0.01258 0.00274 -0.00364 -0.00779 70 2S -0.18271 -0.04628 -0.23882 0.24142 0.26710 71 2PX -0.12690 0.01015 -0.09154 0.17237 0.15130 72 2PY -0.12033 0.08267 -0.30964 0.14442 0.18791 73 2PZ -0.20024 0.05203 -0.05666 -0.57099 0.27458 74 3S 0.34338 0.24971 0.15861 -0.33817 -0.23510 75 3PX 0.06059 -0.00524 -0.03997 -0.40458 -0.52447 76 3PY 0.13095 -0.36935 0.51199 -0.30787 -0.43842 77 3PZ 0.27395 -0.02768 0.03240 0.74122 -0.35370 78 4XX -0.00382 -0.06653 -0.09797 0.09005 0.12819 79 4YY -0.09728 0.04623 -0.07673 0.05846 0.01113 80 4ZZ -0.05771 -0.02472 -0.08010 0.08667 0.09123 81 4XY -0.00050 0.02513 0.06141 -0.00178 -0.05100 82 4XZ 0.02848 0.00954 -0.01130 0.04312 -0.02048 83 4YZ -0.05016 -0.00078 -0.00506 0.01309 0.00965 46 47 48 49 50 V V V V V Eigenvalues -- 1.03435 1.05748 1.05964 1.15362 1.21344 1 1 C 1S -0.00001 0.02085 -0.00011 -0.04282 -0.09071 2 2S -0.00011 0.38844 -0.00209 -0.67205 -1.41089 3 2PX 0.00001 0.00088 0.00001 -0.13713 0.16136 4 2PY 0.10855 -0.00059 -0.11980 0.00001 0.00002 5 2PZ 0.00004 -0.13385 0.00068 -0.04424 -0.06246 6 3S 0.00008 -0.45325 0.00245 1.22811 3.71683 7 3PX 0.00007 -0.37836 0.00191 0.01291 -0.25594 8 3PY -0.67693 -0.00092 -0.09584 -0.00016 0.00005 9 3PZ -0.00034 0.91733 -0.00475 0.51006 0.33917 10 4XX -0.00004 0.10970 -0.00059 -0.29473 -0.01538 11 4YY -0.00004 0.09067 -0.00048 0.04280 -0.03736 12 4ZZ 0.00004 -0.08427 0.00045 0.07015 -0.08681 13 4XY -0.02127 0.00060 0.11224 0.00002 -0.00003 14 4XZ 0.00005 -0.09282 0.00049 -0.18131 0.01871 15 4YZ 0.07673 0.00026 0.04031 0.00002 0.00005 16 2 C 1S -0.02453 0.00438 -0.00707 0.00764 0.01487 17 2S -1.33053 0.16176 -0.04049 -0.00089 0.27919 18 2PX 0.18356 0.05002 -0.17411 0.11270 -0.11414 19 2PY 0.23655 0.03183 -0.17287 -0.09235 -0.11108 20 2PZ -0.01722 0.00181 -0.00417 -0.00335 0.00301 21 3S 6.01954 -0.42330 0.52620 0.79874 -0.97026 22 3PX 0.70611 -0.08279 2.18952 0.05648 -0.85435 23 3PY -2.65713 -0.22306 -0.15952 0.65275 0.23446 24 3PZ -0.13191 0.13036 -0.07701 -0.00104 0.06410 25 4XX -0.07376 0.01578 0.00758 -0.02604 -0.03813 26 4YY 0.04313 0.01311 -0.00014 -0.00063 0.08586 27 4ZZ -0.06349 -0.01236 0.00081 0.03733 -0.08090 28 4XY -0.00832 -0.03358 -0.04431 0.12550 -0.06277 29 4XZ 0.00829 -0.06530 0.00794 -0.01566 0.03507 30 4YZ -0.00367 -0.10632 0.00410 -0.08919 -0.04024 31 3 C 1S 0.02452 0.00448 0.00702 0.00764 0.01487 32 2S 1.33045 0.16353 0.03883 -0.00075 0.27919 33 2PX -0.18359 0.05169 0.17358 0.11269 -0.11414 34 2PY 0.23657 -0.03343 -0.17252 0.09239 0.11108 35 2PZ 0.01724 0.00186 0.00419 -0.00333 0.00301 36 3S -6.01933 -0.43503 -0.52175 0.79799 -0.97029 37 3PX -0.70612 -0.10652 -2.18858 0.05637 -0.85417 38 3PY -2.65726 0.21870 -0.16184 -0.65311 -0.23466 39 3PZ 0.13205 0.13130 0.07566 -0.00115 0.06412 40 4XX 0.07374 0.01576 -0.00775 -0.02605 -0.03811 41 4YY -0.04313 0.01309 0.00001 -0.00062 0.08587 42 4ZZ 0.06350 -0.01232 -0.00068 0.03733 -0.08092 43 4XY -0.00835 0.03311 -0.04467 -0.12549 0.06276 44 4XZ -0.00827 -0.06538 -0.00727 -0.01565 0.03514 45 4YZ -0.00373 0.10635 0.00302 0.08920 0.04021 46 4 H 1S 0.00007 -0.18666 0.00096 -0.09760 -0.44326 47 2S 0.00000 0.01024 -0.00009 -0.49127 -0.69630 48 5 H 1S 0.24623 0.05933 0.52117 -0.06633 -0.18531 49 2S -0.06851 0.07562 0.51962 -0.25852 -0.19428 50 6 H 1S -0.24628 0.05365 -0.52179 -0.06632 -0.18533 51 2S 0.06847 0.07021 -0.52039 -0.25856 -0.19428 52 7 H 1S -0.00006 0.19086 -0.00099 0.15725 -0.32378 53 2S -0.00008 0.44157 -0.00228 -0.33242 -0.38489 54 8 O 1S 0.00358 -0.00191 -0.01060 0.02675 -0.01796 55 2S 0.26511 -0.14284 -0.21992 0.38771 -0.31839 56 2PX 0.11393 0.10269 0.03795 -0.29367 0.35553 57 2PY -0.03194 0.16786 0.45044 -0.26938 -0.17652 58 2PZ 0.12667 0.52941 -0.12095 0.17285 0.03217 59 3S -0.04421 0.41462 1.22925 -1.22382 0.61300 60 3PX -0.55018 -0.21140 -0.45491 0.67776 -1.19338 61 3PY 0.24167 -0.28876 -0.59853 0.40208 0.26059 62 3PZ -0.15768 -0.87350 0.20084 -0.36791 -0.10429 63 4XX 0.15769 -0.04381 -0.03363 0.24614 -0.11454 64 4YY 0.11784 -0.02568 -0.00610 -0.06346 -0.14579 65 4ZZ -0.02216 -0.07536 -0.17336 0.19450 0.01182 66 4XY -0.03210 -0.00605 -0.00601 0.03317 -0.00172 67 4XZ -0.03120 0.07096 -0.00493 0.04449 -0.00209 68 4YZ -0.00976 0.09675 -0.01092 0.05268 -0.01726 69 9 O 1S -0.00358 -0.00180 0.01062 0.02674 -0.01797 70 2S -0.26504 -0.14075 0.22139 0.38760 -0.31846 71 2PX -0.11400 0.10208 -0.03902 -0.29374 0.35562 72 2PY -0.03183 -0.16312 0.45219 0.26938 0.17648 73 2PZ -0.12727 0.53056 0.11531 0.17286 0.03221 74 3S 0.04403 0.40169 -1.23353 -1.22360 0.61319 75 3PX 0.55030 -0.20588 0.45711 0.67797 -1.19364 76 3PY 0.24146 0.28264 -0.60155 -0.40208 -0.26048 77 3PZ 0.15862 -0.87545 -0.19149 -0.36789 -0.10438 78 4XX -0.15767 -0.04361 0.03409 0.24609 -0.11457 79 4YY -0.11782 -0.02572 0.00636 -0.06349 -0.14580 80 4ZZ 0.02220 -0.07350 0.17414 0.19448 0.01181 81 4XY -0.03210 0.00595 -0.00607 -0.03317 0.00172 82 4XZ 0.03115 0.07105 0.00419 0.04450 -0.00202 83 4YZ -0.00966 -0.09687 -0.00989 -0.05269 0.01723 51 52 53 54 55 V V V V V Eigenvalues -- 1.28715 1.39391 1.44131 1.45427 1.51820 1 1 C 1S 0.00001 -0.00458 -0.00993 0.00001 -0.02089 2 2S 0.00018 0.01345 -0.15599 0.00015 -0.26964 3 2PX -0.00001 -0.03167 -0.15673 0.00007 -0.27277 4 2PY 0.16446 -0.00004 -0.00002 -0.08136 -0.00001 5 2PZ 0.00000 0.03369 0.12541 0.00000 -0.06661 6 3S -0.00052 0.16563 1.40376 -0.00086 2.35064 7 3PX 0.00004 0.05710 0.00029 0.00003 -0.07381 8 3PY 1.07945 -0.00022 -0.00005 -0.55891 -0.00008 9 3PZ 0.00012 0.08578 -0.97571 0.00007 -0.16158 10 4XX 0.00001 0.14810 -0.00837 0.00010 -0.31772 11 4YY -0.00002 -0.08031 0.09325 -0.00013 0.34627 12 4ZZ 0.00002 -0.05339 -0.04933 0.00003 0.00950 13 4XY -0.21516 0.00003 0.00000 0.00313 -0.00001 14 4XZ -0.00002 -0.08756 0.07056 0.00002 -0.05428 15 4YZ 0.24412 -0.00001 0.00012 0.50014 0.00017 16 2 C 1S -0.01143 -0.00033 -0.00409 0.01257 0.00044 17 2S 0.04323 0.01795 -0.12417 0.07570 -0.14068 18 2PX -0.03321 0.04252 0.01097 0.06101 0.04267 19 2PY -0.05155 -0.00896 0.06031 0.07697 0.10018 20 2PZ 0.01599 -0.03519 -0.17010 0.04434 0.06148 21 3S -0.14331 0.20134 -0.07177 -0.51405 -0.73838 22 3PX -0.32397 0.03049 0.29068 0.02316 0.33289 23 3PY -1.14490 0.12923 -0.43014 1.13344 -1.03111 24 3PZ 0.26157 0.06448 0.02037 0.08133 -0.01970 25 4XX -0.08964 0.07939 -0.03081 0.03035 -0.19437 26 4YY 0.01246 -0.00028 -0.00696 -0.02625 0.03087 27 4ZZ 0.02560 -0.07039 0.02330 0.02176 0.10640 28 4XY -0.08638 0.04106 -0.01453 0.01905 0.10382 29 4XZ -0.05964 0.40710 0.23840 -0.21254 -0.01810 30 4YZ -0.01563 0.17041 -0.49195 -0.04503 0.23196 31 3 C 1S 0.01142 -0.00032 -0.00410 -0.01258 0.00044 32 2S -0.04332 0.01798 -0.12438 -0.07570 -0.14069 33 2PX 0.03324 0.04255 0.01096 -0.06102 0.04264 34 2PY -0.05158 0.00900 -0.06026 0.07700 -0.10016 35 2PZ -0.01598 -0.03518 -0.17010 -0.04432 0.06151 36 3S 0.14367 0.20138 -0.07007 0.51455 -0.73832 37 3PX 0.32417 0.03037 0.29146 -0.02317 0.33286 38 3PY -1.14493 -0.12938 0.43106 1.13298 1.03156 39 3PZ -0.26155 0.06451 0.02026 -0.08141 -0.01975 40 4XX 0.08967 0.07946 -0.03081 -0.03022 -0.19439 41 4YY -0.01248 -0.00031 -0.00685 0.02624 0.03084 42 4ZZ -0.02560 -0.07042 0.02321 -0.02185 0.10645 43 4XY -0.08641 -0.04105 0.01456 0.01905 -0.10381 44 4XZ 0.05962 0.40704 0.23842 0.21251 -0.01811 45 4YZ -0.01567 -0.17041 0.49196 -0.04513 -0.23195 46 4 H 1S 0.00004 -0.07178 0.03604 0.00005 -0.10776 47 2S 0.00005 0.04476 0.23340 0.00009 -0.31452 48 5 H 1S 0.22339 -0.02975 0.18504 -0.19319 0.50258 49 2S 0.24715 -0.05696 0.18955 -0.26767 0.41159 50 6 H 1S -0.22337 -0.02982 0.18517 0.19298 0.50266 51 2S -0.24713 -0.05707 0.18982 0.26750 0.41171 52 7 H 1S 0.00007 -0.04173 -0.19855 0.00006 -0.13976 53 2S 0.00008 -0.12075 -0.54630 0.00015 -0.37266 54 8 O 1S 0.00253 0.00901 0.02983 -0.00605 0.03078 55 2S 0.16489 0.13274 0.38178 -0.21843 0.29066 56 2PX -0.50382 -0.02075 0.06908 0.24812 0.17682 57 2PY -0.07125 -0.00494 0.11837 0.00629 0.20044 58 2PZ -0.11875 0.09961 -0.09809 -0.05804 -0.01195 59 3S -0.30935 -0.35311 -1.21830 0.37396 -1.04624 60 3PX 1.49618 0.11914 -0.30657 -0.85637 -0.82790 61 3PY 0.36479 -0.01979 -0.58270 -0.17443 -0.85850 62 3PZ 0.27336 -0.32827 0.25716 0.12732 -0.03572 63 4XX 0.13775 -0.00430 0.16429 -0.12048 0.21454 64 4YY -0.00824 0.04721 0.10076 -0.01159 -0.10873 65 4ZZ -0.01503 0.07131 0.06124 -0.02151 0.16742 66 4XY -0.02334 0.00391 0.07496 0.12803 0.22748 67 4XZ -0.14474 -0.31055 -0.00252 -0.31919 -0.00305 68 4YZ -0.11301 0.22497 0.04787 -0.16334 0.00108 69 9 O 1S -0.00252 0.00899 0.02981 0.00603 0.03079 70 2S -0.16480 0.13238 0.38155 0.21830 0.29078 71 2PX 0.50371 -0.02079 0.06904 -0.24824 0.17672 72 2PY -0.07128 0.00502 -0.11832 0.00639 -0.20044 73 2PZ 0.11884 0.09958 -0.09807 0.05804 -0.01191 74 3S 0.30917 -0.35221 -1.21736 -0.37343 -1.04654 75 3PX -1.49576 0.11930 -0.30660 0.85695 -0.82751 76 3PY 0.36483 0.01952 0.58243 -0.17488 0.85846 77 3PZ -0.27356 -0.32818 0.25712 -0.12728 -0.03586 78 4XX -0.13774 -0.00438 0.16417 0.12034 0.21459 79 4YY 0.00831 0.04705 0.10069 0.01168 -0.10873 80 4ZZ 0.01503 0.07125 0.06121 0.02142 0.16746 81 4XY -0.02333 -0.00388 -0.07488 0.12813 -0.22745 82 4XZ 0.14472 -0.31060 -0.00244 0.31917 -0.00299 83 4YZ -0.11304 -0.22495 -0.04798 -0.16334 -0.00131 56 57 58 59 60 V V V V V Eigenvalues -- 1.57130 1.68541 1.71640 1.86123 1.91131 1 1 C 1S 0.00000 -0.00002 -0.06585 -0.01419 0.00002 2 2S -0.00001 -0.00024 -0.93225 -0.19511 0.00012 3 2PX 0.00006 -0.00001 -0.03541 -0.02594 0.00002 4 2PY -0.03715 -0.28940 0.00009 0.00003 0.03651 5 2PZ 0.00001 0.00001 -0.03773 -0.05482 -0.00001 6 3S -0.00035 0.00092 3.72646 0.79687 -0.00060 7 3PX -0.00001 -0.00022 -1.09093 0.10574 0.00016 8 3PY 0.03779 -0.62350 0.00019 0.00005 -0.22837 9 3PZ 0.00005 -0.00023 -0.14665 -0.66352 -0.00012 10 4XX 0.00004 0.00005 0.20503 -0.23745 -0.00004 11 4YY -0.00007 0.00000 0.09231 0.26516 0.00012 12 4ZZ 0.00002 -0.00004 -0.27661 -0.02673 -0.00009 13 4XY -0.09249 0.11302 -0.00004 0.00002 0.25666 14 4XZ 0.00000 0.00004 0.04616 -0.25288 -0.00005 15 4YZ 0.26753 0.16101 -0.00005 0.00004 -0.03021 16 2 C 1S 0.00675 0.03277 -0.00446 0.00847 -0.01235 17 2S 0.09962 0.58659 -0.00352 0.18480 -0.10764 18 2PX 0.02025 -0.01258 0.05010 -0.14671 -0.06902 19 2PY 0.02337 -0.05519 0.05235 -0.05652 -0.27634 20 2PZ -0.10886 0.00924 0.04931 0.00888 0.00737 21 3S -0.80865 -5.05192 0.48900 -0.26185 1.88284 22 3PX -0.43252 -2.85690 0.13433 -0.26015 0.98634 23 3PY 0.68635 2.49021 0.20194 0.13155 -1.39366 24 3PZ 0.14445 0.16914 -0.08093 0.02572 -0.00500 25 4XX 0.07610 -0.02346 0.12841 0.01628 -0.05827 26 4YY -0.01216 -0.01794 0.03500 -0.12980 0.07869 27 4ZZ -0.06653 -0.04879 -0.20073 0.18757 -0.01491 28 4XY 0.01153 0.08049 0.01182 -0.50746 0.21158 29 4XZ 0.36650 -0.01710 -0.15011 0.02123 0.02996 30 4YZ -0.02537 0.02191 0.10678 0.06982 -0.08663 31 3 C 1S -0.00675 -0.03277 -0.00443 0.00847 0.01233 32 2S -0.09951 -0.58658 -0.00313 0.18485 0.10739 33 2PX -0.02030 0.01259 0.05010 -0.14672 0.06888 34 2PY 0.02342 -0.05520 -0.05233 0.05652 -0.27635 35 2PZ 0.10887 -0.00918 0.04933 0.00886 -0.00737 36 3S 0.80880 5.05216 0.48574 -0.26244 -1.88270 37 3PX 0.43225 2.85698 0.13253 -0.26047 -0.98612 38 3PY 0.68590 2.49001 -0.20358 -0.13187 -1.39352 39 3PZ -0.14450 -0.16955 -0.08087 0.02580 0.00518 40 4XX -0.07609 0.02351 0.12839 0.01632 0.05850 41 4YY 0.01216 0.01792 0.03496 -0.12985 -0.07871 42 4ZZ 0.06654 0.04875 -0.20073 0.18755 0.01469 43 4XY 0.01164 0.08053 -0.01187 0.50745 0.21154 44 4XZ -0.36653 0.01685 -0.15016 0.02129 -0.02991 45 4YZ -0.02537 0.02175 -0.10676 -0.06979 -0.08652 46 4 H 1S 0.00001 -0.00003 -0.19062 0.21786 0.00018 47 2S 0.00003 -0.00004 -0.34581 0.09369 0.00007 48 5 H 1S -0.12379 -0.24177 -0.13933 -0.37147 0.36518 49 2S -0.24151 -1.01644 -0.07826 0.04261 0.43289 50 6 H 1S 0.12352 0.24166 -0.13949 -0.37151 -0.36519 51 2S 0.24132 1.01640 -0.07891 0.04248 -0.43277 52 7 H 1S 0.00002 -0.00009 -0.23970 -0.30583 0.00003 53 2S 0.00007 -0.00013 -0.24759 -0.29407 0.00001 54 8 O 1S 0.00074 0.07910 0.06336 -0.01492 0.00644 55 2S -0.02089 1.16629 0.85440 0.14118 -0.22921 56 2PX 0.05064 -0.00819 0.02980 -0.10315 -0.10178 57 2PY 0.02802 0.14749 0.02678 0.04808 -0.27262 58 2PZ 0.03082 0.02073 0.00080 -0.06297 0.00776 59 3S -0.10053 -4.02354 -2.93834 -0.04021 0.57212 60 3PX -0.06504 0.47229 -0.10984 -0.32136 -0.05068 61 3PY -0.10981 -1.03009 -0.83676 -0.06895 0.51503 62 3PZ 0.11653 -0.16266 -0.10269 0.20239 -0.01134 63 4XX 0.05561 0.29770 0.35135 -0.07229 -0.45617 64 4YY 0.00843 0.57190 0.43683 0.04899 0.44282 65 4ZZ -0.06820 -0.02687 -0.20704 0.04480 -0.02424 66 4XY 0.01649 -0.03028 -0.05166 0.00922 -0.24325 67 4XZ 0.23050 -0.00792 0.01368 0.13479 -0.05134 68 4YZ -0.41914 0.08881 0.04929 0.25432 -0.11764 69 9 O 1S -0.00076 -0.07908 0.06341 -0.01491 -0.00644 70 2S 0.02071 -1.16587 0.85507 0.14131 0.22890 71 2PX -0.05070 0.00820 0.02979 -0.10314 0.10183 72 2PY 0.02810 0.14748 -0.02686 -0.04810 -0.27253 73 2PZ -0.03080 -0.02071 0.00082 -0.06297 -0.00782 74 3S 0.10116 4.02213 -2.94071 -0.04064 -0.57153 75 3PX 0.06525 -0.47240 -0.10951 -0.32131 0.05072 76 3PY -0.11021 -1.02970 0.83738 0.06907 0.51481 77 3PZ -0.11653 0.16257 -0.10274 0.20235 0.01149 78 4XX -0.05568 -0.29754 0.35152 -0.07227 0.45623 79 4YY -0.00839 -0.57166 0.43716 0.04907 -0.44291 80 4ZZ 0.06806 0.02675 -0.20706 0.04478 0.02412 81 4XY 0.01661 -0.03023 0.05167 -0.00920 -0.24331 82 4XZ -0.23050 0.00803 0.01368 0.13483 0.05143 83 4YZ -0.41913 0.08882 -0.04928 -0.25427 -0.11777 61 62 63 64 65 V V V V V Eigenvalues -- 1.93717 1.97946 1.99315 2.06403 2.14246 1 1 C 1S -0.05198 0.00001 -0.03841 -0.02847 -0.03552 2 2S -0.45078 0.00003 -0.05553 0.09793 -0.46985 3 2PX -0.01448 0.00002 -0.08711 -0.20151 -0.00607 4 2PY 0.00005 0.37161 0.00009 -0.00001 0.00001 5 2PZ 0.01541 0.00003 -0.11882 0.05049 -0.01216 6 3S 1.88140 -0.00028 1.18267 0.98135 1.38243 7 3PX -0.72175 0.00000 0.10061 0.07998 -0.89322 8 3PY -0.00010 -0.16609 0.00001 -0.00003 0.00002 9 3PZ 0.63588 0.00021 -0.81654 0.60726 -0.01005 10 4XX 0.17072 -0.00007 0.25363 -0.50193 0.21782 11 4YY -0.34749 0.00007 -0.39931 -0.02476 0.26954 12 4ZZ 0.18836 -0.00002 0.19612 0.56167 -0.49185 13 4XY 0.00010 0.69773 0.00015 -0.00005 -0.00005 14 4XZ 0.23005 0.00009 -0.36990 0.14593 0.47983 15 4YZ -0.00002 0.15158 0.00002 0.00002 0.00005 16 2 C 1S 0.01718 0.00366 0.00984 0.00641 0.04017 17 2S 0.39593 -0.16359 0.12120 0.15660 0.40488 18 2PX 0.22387 -0.07227 0.14877 -0.00553 0.13914 19 2PY 0.05035 0.15259 -0.09886 -0.17647 -0.22132 20 2PZ 0.01016 -0.01386 -0.02106 0.01813 0.03664 21 3S -0.16839 -0.01697 -0.05349 -0.03578 -0.42499 22 3PX -0.43713 -0.03807 -0.00963 0.07777 -0.40511 23 3PY 0.18117 0.01364 0.10219 0.18933 0.42302 24 3PZ -0.01445 0.01373 -0.05116 0.00472 0.06479 25 4XX -0.43583 0.12219 -0.00081 0.38489 0.05924 26 4YY 0.13268 -0.12692 -0.16436 -0.38914 -0.31264 27 4ZZ 0.29297 -0.03585 0.22520 0.08691 0.39462 28 4XY -0.11952 -0.08739 0.26768 -0.03290 0.17170 29 4XZ 0.02067 0.05434 -0.17533 0.03613 0.22957 30 4YZ 0.02746 0.09910 -0.03853 0.00574 0.10298 31 3 C 1S 0.01719 -0.00366 0.00984 0.00642 0.04020 32 2S 0.39606 0.16352 0.12123 0.15663 0.40523 33 2PX 0.22391 0.07217 0.14880 -0.00553 0.13926 34 2PY -0.05049 0.15261 0.09888 0.17642 0.22127 35 2PZ 0.01014 0.01385 -0.02107 0.01812 0.03661 36 3S -0.16999 0.01696 -0.05362 -0.03641 -0.42692 37 3PX -0.43798 0.03812 -0.00975 0.07743 -0.40595 38 3PY -0.18224 0.01366 -0.10234 -0.18971 -0.42391 39 3PZ -0.01444 -0.01372 -0.05118 0.00476 0.06491 40 4XX -0.43578 -0.12209 -0.00084 0.38494 0.05905 41 4YY 0.13264 0.12691 -0.16432 -0.38917 -0.31269 42 4ZZ 0.29294 0.03576 0.22520 0.08686 0.39489 43 4XY 0.11964 -0.08730 -0.26770 0.03293 -0.17163 44 4XZ 0.02066 -0.05429 -0.17537 0.03611 0.22967 45 4YZ -0.02747 0.09906 0.03855 -0.00568 -0.10289 46 4 H 1S -0.56011 -0.00002 0.07034 -0.64576 0.01375 47 2S -0.30042 -0.00004 0.11514 -0.19545 -0.07180 48 5 H 1S -0.04034 -0.10301 0.24039 -0.02526 0.16022 49 2S -0.19451 0.00738 -0.11851 -0.00856 -0.27178 50 6 H 1S -0.04057 0.10293 0.24036 -0.02535 0.16022 51 2S -0.19487 -0.00732 -0.11858 -0.00870 -0.27208 52 7 H 1S 0.02331 0.00016 -0.71787 0.08503 0.30216 53 2S 0.10829 0.00007 -0.26052 -0.02403 -0.03012 54 8 O 1S -0.00182 0.02012 0.01523 0.01249 0.02607 55 2S 0.50686 -0.22543 0.26890 0.23691 -0.04732 56 2PX -0.18434 -0.22211 0.18437 0.18625 -0.02371 57 2PY 0.13602 -0.20161 0.07832 0.06426 -0.10898 58 2PZ 0.11016 -0.04117 -0.10206 0.09218 0.00973 59 3S -0.97074 0.10295 -0.76392 -0.63278 -0.36030 60 3PX 0.07295 0.30625 -0.23178 -0.29999 -0.19388 61 3PY -0.32714 0.16577 -0.29004 -0.26357 -0.09585 62 3PZ -0.27813 0.06024 0.31441 -0.29158 -0.11412 63 4XX -0.10305 0.10984 -0.08677 0.03191 0.01268 64 4YY 0.20123 0.00726 0.03597 0.08651 0.03379 65 4ZZ 0.13785 -0.16328 0.20664 -0.02545 0.02971 66 4XY -0.00463 0.30909 -0.20373 -0.08720 -0.06846 67 4XZ -0.07223 0.06206 0.06549 -0.12150 0.32116 68 4YZ -0.17997 0.08138 0.27565 -0.21999 0.02718 69 9 O 1S -0.00182 -0.02013 0.01522 0.01249 0.02608 70 2S 0.50712 0.22525 0.26908 0.23699 -0.04734 71 2PX -0.18427 0.22209 0.18444 0.18621 -0.02360 72 2PY -0.13623 -0.20157 -0.07845 -0.06429 0.10906 73 2PZ 0.11015 0.04120 -0.10205 0.09219 0.00972 74 3S -0.97137 -0.10254 -0.76415 -0.63307 -0.36085 75 3PX 0.07303 -0.30622 -0.23189 -0.29984 -0.19379 76 3PY 0.32757 0.16564 0.29021 0.26371 0.09591 77 3PZ -0.27814 -0.06039 0.31440 -0.29160 -0.11412 78 4XX -0.10278 -0.10975 -0.08675 0.03201 0.01277 79 4YY 0.20099 -0.00732 0.03594 0.08646 0.03385 80 4ZZ 0.13789 0.16317 0.20671 -0.02546 0.02958 81 4XY 0.00454 0.30902 0.20382 0.08712 0.06849 82 4XZ -0.07219 -0.06213 0.06543 -0.12152 0.32109 83 4YZ 0.17995 0.08150 -0.27564 0.22002 -0.02719 66 67 68 69 70 V V V V V Eigenvalues -- 2.18739 2.24268 2.26744 2.37797 2.42051 1 1 C 1S 0.00000 0.00001 0.00927 0.00000 0.00090 2 2S 0.00017 0.00008 0.34006 0.00005 0.05682 3 2PX -0.00004 0.00003 -0.07166 -0.00001 -0.06756 4 2PY -0.05797 0.04983 0.00004 0.03527 -0.00002 5 2PZ -0.00001 -0.00001 -0.00978 0.00001 0.01461 6 3S -0.00016 -0.00043 -0.50051 -0.00006 0.05773 7 3PX 0.00027 0.00013 0.45852 0.00006 -0.07869 8 3PY -0.01881 0.07260 0.00000 0.05337 -0.00002 9 3PZ -0.00001 0.00006 -0.22500 -0.00006 -0.26013 10 4XX -0.00014 0.00004 -0.24053 -0.00004 -0.16272 11 4YY -0.00011 -0.00012 -0.21723 -0.00002 -0.03914 12 4ZZ 0.00024 0.00008 0.43868 0.00005 0.19088 13 4XY 0.01628 -0.21607 0.00001 0.02958 -0.00001 14 4XZ -0.00010 -0.00014 0.12226 0.00008 0.83945 15 4YZ -0.29713 0.55200 0.00013 -0.47508 0.00006 16 2 C 1S -0.03428 -0.02784 -0.03118 0.00915 -0.01602 17 2S -0.50185 -0.26275 -0.20902 0.07083 -0.04542 18 2PX -0.22685 -0.08218 0.01888 0.01899 0.04055 19 2PY 0.04049 -0.11474 0.18419 0.06086 0.09115 20 2PZ 0.04535 -0.07148 0.05331 -0.09443 -0.05222 21 3S 1.58134 2.06333 0.40063 -0.66355 0.24983 22 3PX 0.61680 0.95169 0.29867 -0.32004 0.23789 23 3PY -0.66250 -1.02935 -0.21230 0.32695 -0.09992 24 3PZ -0.01227 -0.27027 0.08662 -0.34203 -0.10604 25 4XX 0.46781 0.13569 0.00887 -0.07961 0.07585 26 4YY -0.04617 0.09893 0.23782 -0.08385 0.03274 27 4ZZ -0.51804 -0.23263 -0.36205 0.14336 -0.14107 28 4XY 0.00355 0.17080 0.05425 -0.03181 -0.00549 29 4XZ -0.11877 -0.15194 0.32953 -0.46436 -0.29749 30 4YZ -0.18122 0.51338 0.12563 0.40411 -0.05151 31 3 C 1S 0.03424 0.02784 -0.03119 -0.00916 -0.01601 32 2S 0.50163 0.26265 -0.20925 -0.07078 -0.04535 33 2PX 0.22683 0.08212 0.01874 -0.01893 0.04060 34 2PY 0.04030 -0.11476 -0.18424 0.06085 -0.09122 35 2PZ -0.04535 0.07148 0.05334 0.09442 -0.05224 36 3S -1.58096 -2.06328 0.40089 0.66365 0.24948 37 3PX -0.61651 -0.95171 0.29879 0.32005 0.23775 38 3PY -0.66224 -1.02926 0.21238 0.32690 0.09970 39 3PZ 0.01237 0.27041 0.08651 0.34199 -0.10610 40 4XX -0.46781 -0.13575 0.00917 0.07968 0.07580 41 4YY 0.04636 -0.09874 0.23772 0.08393 0.03266 42 4ZZ 0.51773 0.23246 -0.36232 -0.14353 -0.14095 43 4XY 0.00362 0.17085 -0.05422 -0.03181 0.00549 44 4XZ 0.11893 0.15195 0.32935 0.46439 -0.29753 45 4YZ -0.18124 0.51346 -0.12568 0.40405 0.05146 46 4 H 1S -0.00010 0.00005 -0.16173 -0.00005 -0.28732 47 2S 0.00003 0.00000 0.17840 0.00005 0.22976 48 5 H 1S -0.14951 0.08820 -0.04801 -0.02205 -0.04791 49 2S 0.23139 0.34680 0.12153 -0.11323 0.11341 50 6 H 1S 0.14941 -0.08824 -0.04812 0.02202 -0.04790 51 2S -0.23124 -0.34679 0.12158 0.11320 0.11333 52 7 H 1S -0.00012 -0.00007 -0.07581 0.00002 0.39207 53 2S -0.00003 0.00008 -0.13469 -0.00005 -0.24327 54 8 O 1S -0.01715 -0.02014 -0.00555 0.00140 0.01793 55 2S 0.31830 -0.10223 0.18729 -0.00308 0.14294 56 2PX -0.21082 -0.07295 0.03866 0.01687 -0.00802 57 2PY 0.17036 0.02834 0.07073 -0.00926 -0.00269 58 2PZ 0.04214 -0.00922 0.02047 0.08571 -0.06884 59 3S -0.00510 0.83100 -0.26782 -0.12324 -0.59501 60 3PX 0.12181 -0.15955 0.13573 0.09393 0.19172 61 3PY -0.17190 0.19171 -0.07247 0.02604 -0.21058 62 3PZ -0.09311 0.11316 -0.06865 -0.35015 0.27811 63 4XX -0.15159 -0.18325 -0.06159 0.10036 -0.06214 64 4YY -0.01258 -0.04192 0.03156 0.10566 -0.09676 65 4ZZ 0.22773 0.16227 0.04347 -0.19958 0.25038 66 4XY 0.12267 -0.06009 -0.15097 0.04167 0.05345 67 4XZ -0.07120 0.29433 0.54284 0.15144 -0.10304 68 4YZ -0.16949 0.21106 0.04693 -0.44617 0.48464 69 9 O 1S 0.01714 0.02012 -0.00556 -0.00141 0.01793 70 2S -0.31804 0.10212 0.18753 0.00314 0.14287 71 2PX 0.21087 0.07294 0.03856 -0.01686 -0.00800 72 2PY 0.17025 0.02831 -0.07083 -0.00928 0.00270 73 2PZ -0.04209 0.00922 0.02051 -0.08572 -0.06882 74 3S 0.00477 -0.83042 -0.26806 0.12320 -0.59491 75 3PX -0.12173 0.15966 0.13589 -0.09387 0.19171 76 3PY -0.17178 0.19152 0.07260 0.02602 0.21051 77 3PZ 0.09305 -0.11310 -0.06878 0.35018 0.27808 78 4XX 0.15154 0.18329 -0.06178 -0.10040 -0.06204 79 4YY 0.01265 0.04185 0.03165 -0.10561 -0.09670 80 4ZZ -0.22772 -0.16234 0.04362 0.19957 0.25020 81 4XY 0.12275 -0.06011 0.15090 0.04172 -0.05345 82 4XZ 0.07140 -0.29440 0.54278 -0.15133 -0.10313 83 4YZ -0.16946 0.21111 -0.04672 -0.44628 -0.48458 71 72 73 74 75 V V V V V Eigenvalues -- 2.52270 2.55134 2.68950 2.71587 2.72855 1 1 C 1S 0.00001 0.07826 0.00000 0.00286 0.00000 2 2S 0.00000 -0.41747 0.00004 0.13900 -0.00001 3 2PX 0.00006 0.58431 -0.00003 -0.07538 0.00001 4 2PY -0.04040 -0.00002 -0.69528 0.00017 0.16235 5 2PZ 0.00001 0.12385 -0.00001 0.00009 0.00000 6 3S -0.00038 -2.24645 -0.00009 -0.18928 0.00007 7 3PX 0.00010 0.77789 -0.00001 -0.17105 -0.00005 8 3PY 0.06872 -0.00004 -0.68736 0.00014 -0.10288 9 3PZ -0.00001 0.19959 -0.00005 -0.09034 0.00010 10 4XX 0.00003 -0.37926 0.00013 0.50850 -0.00001 11 4YY -0.00012 -0.10820 -0.00016 -0.63946 0.00001 12 4ZZ 0.00010 0.64464 0.00002 0.13796 -0.00002 13 4XY -0.03884 0.00002 0.83722 -0.00020 -0.02244 14 4XZ 0.00004 -0.03547 0.00002 0.12511 -0.00002 15 4YZ -0.28283 -0.00001 0.13446 -0.00006 -0.05758 16 2 C 1S 0.00311 0.03432 0.01274 0.02311 -0.09731 17 2S 0.02836 -0.31000 -0.05229 -0.16188 0.34175 18 2PX 0.01708 -0.28972 -0.28070 -0.31182 0.28514 19 2PY 0.04723 -0.11972 -0.35906 -0.17594 -0.47348 20 2PZ -0.03133 0.01822 0.01024 0.05459 -0.02974 21 3S -0.29026 -0.48465 -0.91215 -0.49398 3.93004 22 3PX -0.10001 -0.39440 -0.85308 -0.17030 1.19520 23 3PY 0.16698 0.05306 0.11208 -0.18377 -1.77697 24 3PZ 0.04109 0.04264 0.01868 0.01543 -0.09942 25 4XX 0.10991 -0.34803 -0.48230 -0.09581 -0.09455 26 4YY -0.06142 0.14199 0.56517 -0.04811 0.79704 27 4ZZ -0.06460 0.35000 0.07101 0.16974 -0.78945 28 4XY 0.01101 0.05787 -0.14004 -0.32900 -0.19326 29 4XZ 0.42956 0.05400 0.02698 0.07174 -0.07286 30 4YZ 0.58480 -0.01116 0.08874 0.06616 -0.00029 31 3 C 1S -0.00310 0.03432 -0.01273 0.02313 0.09731 32 2S -0.02848 -0.31002 0.05225 -0.16191 -0.34166 33 2PX -0.01724 -0.28972 0.28058 -0.31192 -0.28507 34 2PY 0.04733 0.11969 -0.35899 0.17600 -0.47349 35 2PZ 0.03135 0.01823 -0.01021 0.05460 0.02983 36 3S 0.29011 -0.48467 0.91197 -0.49498 -3.92996 37 3PX 0.09995 -0.39435 0.85302 -0.17084 -1.19521 38 3PY 0.16700 -0.05306 0.11212 0.18340 -1.77701 39 3PZ -0.04110 0.04271 -0.01873 0.01549 0.09966 40 4XX -0.10999 -0.34799 0.48226 -0.09589 0.09460 41 4YY 0.06148 0.14193 -0.56518 -0.04805 -0.79707 42 4ZZ 0.06467 0.34999 -0.07095 0.16981 0.78941 43 4XY 0.01107 -0.05788 -0.13993 0.32909 -0.19331 44 4XZ -0.42950 0.05415 -0.02700 0.07193 0.07295 45 4YZ 0.58478 0.01105 0.08878 -0.06645 -0.00010 46 4 H 1S -0.00004 -0.10882 0.00000 -0.09362 -0.00001 47 2S 0.00007 0.21706 0.00003 0.17209 -0.00005 48 5 H 1S -0.03042 0.13237 -0.06441 -0.04414 -0.23004 49 2S -0.04037 -0.14204 -0.13978 0.09147 0.53415 50 6 H 1S 0.03042 0.13239 0.06439 -0.04418 0.23004 51 2S 0.04037 -0.14203 0.13981 0.09134 -0.53418 52 7 H 1S 0.00001 0.10897 -0.00003 -0.06899 0.00001 53 2S 0.00003 0.14373 0.00002 0.11239 0.00004 54 8 O 1S -0.00545 -0.06417 0.05744 -0.03949 -0.01307 55 2S 0.01909 -0.85757 0.76569 -0.14451 -0.57405 56 2PX 0.01132 -0.01594 0.03245 0.00927 0.07895 57 2PY 0.01934 -0.06562 0.00860 0.08996 -0.07414 58 2PZ -0.01368 -0.00766 -0.00152 0.00898 -0.00265 59 3S -0.00405 2.79650 -2.48104 0.78052 1.67449 60 3PX 0.04760 -0.12659 0.12799 -0.37585 -0.69125 61 3PY -0.00454 1.16226 -0.95329 -0.06719 0.56511 62 3PZ 0.12052 0.17707 -0.19627 0.06665 0.06339 63 4XX -0.06181 0.06379 -0.14984 0.70020 0.25103 64 4YY 0.03020 0.29859 -0.31527 -0.61030 0.01675 65 4ZZ 0.00501 -0.67373 0.58701 -0.27226 -0.29794 66 4XY 0.01479 0.01184 -0.13529 0.02230 -0.18778 67 4XZ -0.53046 -0.02432 -0.01766 0.05729 -0.06340 68 4YZ -0.00585 0.26735 -0.19554 0.03438 0.02825 69 9 O 1S 0.00543 -0.06417 -0.05745 -0.03946 0.01307 70 2S -0.01935 -0.85758 -0.76576 -0.14414 0.57413 71 2PX -0.01129 -0.01595 -0.03244 0.00928 -0.07895 72 2PY 0.01934 0.06562 0.00856 -0.08997 -0.07413 73 2PZ 0.01367 -0.00767 0.00153 0.00897 0.00265 74 3S 0.00486 2.79655 2.48140 0.77932 -1.67470 75 3PX -0.04763 -0.12661 -0.12816 -0.37573 0.69138 76 3PY -0.00480 -1.16229 -0.95330 0.06764 0.56514 77 3PZ -0.12044 0.17703 0.19618 0.06658 -0.06336 78 4XX 0.06195 0.06378 0.15010 0.70008 -0.25114 79 4YY -0.03032 0.29863 0.31507 -0.61040 -0.01669 80 4ZZ -0.00513 -0.67375 -0.58714 -0.27200 0.29799 81 4XY 0.01474 -0.01184 -0.13530 -0.02225 -0.18784 82 4XZ 0.53053 -0.02438 0.01773 0.05723 0.06331 83 4YZ -0.00598 -0.26728 -0.19542 -0.03434 0.02822 76 77 78 79 80 V V V V V Eigenvalues -- 2.86866 2.90455 3.10264 3.91138 4.02926 1 1 C 1S -0.08229 -0.00001 0.00000 -0.11733 -0.00002 2 2S 0.27864 0.00005 0.00001 0.91831 0.00019 3 2PX -0.41583 -0.00005 0.00001 0.15528 0.00002 4 2PY -0.00005 0.44444 0.36157 0.00000 -0.08481 5 2PZ -0.11530 0.00001 0.00001 0.00839 0.00002 6 3S 2.02444 0.00025 -0.00005 -1.90391 -0.00020 7 3PX -0.42670 -0.00001 0.00003 0.63120 0.00011 8 3PY -0.00006 0.54741 0.63538 0.00005 -0.55991 9 3PZ -0.14075 -0.00003 0.00002 0.28430 -0.00007 10 4XX -0.30015 -0.00009 0.00000 -0.54275 -0.00012 11 4YY 0.66409 0.00016 -0.00001 -0.37088 -0.00009 12 4ZZ -0.44049 -0.00008 0.00001 -0.50843 -0.00011 13 4XY 0.00007 -0.43479 -0.49930 0.00002 -0.07870 14 4XZ 0.14640 -0.00001 -0.00002 -0.00286 -0.00001 15 4YZ 0.00006 -0.21850 -0.04499 0.00002 -0.06415 16 2 C 1S 0.01502 0.00771 0.03098 0.08063 -0.04605 17 2S -0.22704 -0.00255 -0.22757 -0.53830 0.39541 18 2PX -0.36366 -0.28193 -0.28579 0.03234 -0.09514 19 2PY -0.08213 -0.42193 -0.23253 0.02007 0.09216 20 2PZ 0.02547 0.03457 0.03662 -0.01794 0.01298 21 3S -0.66579 -0.18883 -0.89118 -0.77009 -2.88300 22 3PX -0.37511 -0.50382 -0.87346 -0.35764 -2.01900 23 3PY -0.23546 -0.15276 -0.26683 -0.04148 0.96248 24 3PZ 0.02825 0.07118 0.11503 0.05497 0.14386 25 4XX -0.44605 -0.51264 -0.26749 0.37708 -0.26839 26 4YY 0.19172 0.60903 0.21848 0.30347 -0.30863 27 4ZZ 0.14673 0.00887 0.17833 0.38136 -0.10342 28 4XY -0.13243 0.48841 -0.86596 0.13458 0.05585 29 4XZ 0.03139 0.08099 0.08327 -0.00039 0.01208 30 4YZ -0.00337 -0.04039 0.05756 -0.02409 -0.00077 31 3 C 1S 0.01503 -0.00771 -0.03098 0.08062 0.04614 32 2S -0.22708 0.00247 0.22756 -0.53826 -0.39601 33 2PX -0.36375 0.28184 0.28579 0.03233 0.09517 34 2PY 0.08221 -0.42194 -0.23254 -0.02009 0.09211 35 2PZ 0.02553 -0.03455 -0.03665 -0.01795 -0.01301 36 3S -0.66597 0.18870 0.89120 -0.77043 2.88273 37 3PX -0.37522 0.50375 0.87347 -0.35792 2.01897 38 3PY 0.23543 -0.15270 -0.26684 0.04147 0.96246 39 3PZ 0.02835 -0.07119 -0.11507 0.05506 -0.14406 40 4XX -0.44616 0.51253 0.26747 0.37704 0.26876 41 4YY 0.19183 -0.60899 -0.21844 0.30342 0.30896 42 4ZZ 0.14677 -0.00883 -0.17832 0.38133 0.10376 43 4XY 0.13226 0.48839 -0.86597 -0.13458 0.05582 44 4XZ 0.03148 -0.08110 -0.08327 -0.00042 -0.01214 45 4YZ 0.00342 -0.04031 0.05761 0.02413 -0.00080 46 4 H 1S -0.03059 0.00001 0.00000 0.19847 0.00004 47 2S -0.15194 -0.00001 0.00000 -0.05251 0.00002 48 5 H 1S 0.05083 0.21587 -0.29967 0.04072 -0.00037 49 2S -0.01757 -0.18760 0.05982 -0.00281 -0.64090 50 6 H 1S 0.05092 -0.21585 0.29967 0.04073 0.00034 51 2S -0.01763 0.18760 -0.05981 -0.00286 0.64097 52 7 H 1S 0.03980 0.00001 -0.00001 0.23592 0.00002 53 2S -0.19815 -0.00005 0.00000 0.06577 -0.00006 54 8 O 1S 0.00324 -0.02242 0.01052 -0.36713 0.42080 55 2S 0.06946 0.04785 0.14345 -0.25903 0.52908 56 2PX 0.04139 -0.02580 0.04048 0.06489 -0.04944 57 2PY 0.03132 0.02260 -0.02666 -0.13829 0.19152 58 2PZ -0.00446 -0.00030 -0.01316 -0.01870 0.03209 59 3S -0.21378 0.03865 -0.66905 4.17090 -5.43064 60 3PX -1.21293 0.68865 1.18403 0.02088 0.71381 61 3PY -0.39123 0.06605 0.21054 0.83419 -0.92878 62 3PZ -0.00462 0.03309 0.02178 0.08829 -0.18371 63 4XX 0.24518 -0.05877 -0.61201 -1.24018 1.20251 64 4YY -0.21646 -0.00326 0.48639 -1.09499 1.30126 65 4ZZ 0.01985 -0.10178 0.08138 -1.26992 1.54869 66 4XY -0.86085 0.69681 0.39117 0.12699 0.13589 67 4XZ -0.19996 0.01710 0.14461 -0.00325 0.00487 68 4YZ -0.02836 0.00249 0.07447 0.04514 -0.04276 69 9 O 1S 0.00324 0.02242 -0.01052 -0.36702 -0.42088 70 2S 0.06949 -0.04784 -0.14345 -0.25894 -0.52915 71 2PX 0.04137 0.02582 -0.04048 0.06488 0.04948 72 2PY -0.03133 0.02260 -0.02666 0.13824 0.19155 73 2PZ -0.00446 0.00031 0.01316 -0.01869 -0.03207 74 3S -0.21381 -0.03878 0.66907 4.16970 5.43151 75 3PX -1.21273 -0.68895 -1.18399 0.02098 -0.71378 76 3PY 0.39128 0.06617 0.21056 -0.83402 -0.92897 77 3PZ -0.00464 -0.03311 -0.02188 0.08820 0.18360 78 4XX 0.24523 0.05880 0.61205 -1.23987 -1.20280 79 4YY -0.21653 0.00324 -0.48643 -1.09465 -1.30146 80 4ZZ 0.01982 0.10183 -0.08141 -1.26953 -1.54894 81 4XY 0.86064 0.69705 0.39112 -0.12700 0.13583 82 4XZ -0.19986 -0.01716 -0.14445 -0.00325 -0.00482 83 4YZ 0.02838 0.00254 0.07448 -0.04512 -0.04273 81 82 83 V V V Eigenvalues -- 4.14598 4.29393 4.33730 1 1 C 1S 0.07119 -0.46885 0.00002 2 2S -0.17059 2.70198 -0.00008 3 2PX 0.06473 0.18382 -0.00001 4 2PY -0.00001 0.00000 -0.01414 5 2PZ 0.01266 0.03318 0.00000 6 3S -1.48304 2.30825 -0.00013 7 3PX 0.52487 -0.00002 0.00003 8 3PY -0.00005 -0.00001 -0.22907 9 3PZ -0.01587 0.06679 -0.00005 10 4XX 0.12138 -1.89158 0.00006 11 4YY 0.27283 -2.03349 0.00007 12 4ZZ 0.24248 -1.77131 0.00006 13 4XY -0.00001 0.00000 -0.01480 14 4XZ -0.01446 -0.03112 0.00000 15 4YZ 0.00000 -0.00001 -0.00552 16 2 C 1S -0.31723 -0.04722 0.33209 17 2S 2.06901 0.45071 -1.96100 18 2PX -0.13554 -0.02796 0.15460 19 2PY -0.13849 -0.04836 -0.29130 20 2PZ 0.00257 0.00320 -0.01752 21 3S 0.41050 0.22371 -1.80491 22 3PX -0.14030 -0.10726 0.08829 23 3PY -0.05809 0.20424 0.38901 24 3PZ 0.03315 -0.01245 -0.00843 25 4XX -1.34221 -0.29565 1.44378 26 4YY -1.18789 -0.22556 1.67820 27 4ZZ -1.18049 -0.19350 1.19447 28 4XY 0.00528 -0.00649 0.07178 29 4XZ 0.02110 -0.00314 -0.02996 30 4YZ -0.01000 0.00643 -0.00993 31 3 C 1S -0.31721 -0.04724 -0.33209 32 2S 2.06882 0.45085 1.96103 33 2PX -0.13551 -0.02797 -0.15462 34 2PY 0.13852 0.04835 -0.29130 35 2PZ 0.00257 0.00320 0.01758 36 3S 0.41145 0.22374 1.80491 37 3PX -0.13965 -0.10735 -0.08827 38 3PY 0.05849 -0.20423 0.38903 39 3PZ 0.03313 -0.01247 0.00838 40 4XX -1.34209 -0.29576 -1.44380 41 4YY -1.18776 -0.22567 -1.67822 42 4ZZ -1.18044 -0.19358 -1.19451 43 4XY -0.00526 0.00649 0.07177 44 4XZ 0.02110 -0.00313 0.02998 45 4YZ 0.00999 -0.00645 -0.00988 46 4 H 1S 0.08879 0.08956 0.00001 47 2S 0.12257 -0.55718 0.00003 48 5 H 1S 0.20180 -0.00022 -0.14230 49 2S -0.25733 -0.16105 0.31131 50 6 H 1S 0.20181 -0.00021 0.14231 51 2S -0.25709 -0.16109 -0.31130 52 7 H 1S 0.04423 0.11006 -0.00001 53 2S 0.05774 -0.50538 0.00000 54 8 O 1S -0.13353 0.08031 0.05853 55 2S -0.21222 -0.05064 -0.05032 56 2PX -0.04718 0.02173 -0.05286 57 2PY -0.03998 0.07437 0.05502 58 2PZ -0.01446 0.01529 0.01402 59 3S 1.81155 -0.90330 -0.59487 60 3PX -0.17626 0.04239 -0.28522 61 3PY 0.43673 0.11258 -0.01750 62 3PZ 0.11114 0.00717 -0.00669 63 4XX -0.22192 0.37339 0.46180 64 4YY -0.41758 0.50535 0.22238 65 4ZZ -0.50778 0.18939 0.12061 66 4XY -0.09023 0.17534 -0.14763 67 4XZ -0.03616 0.02673 -0.04928 68 4YZ 0.04448 0.06146 0.00908 69 9 O 1S -0.13362 0.08032 -0.05855 70 2S -0.21237 -0.05062 0.05030 71 2PX -0.04716 0.02173 0.05286 72 2PY 0.04002 -0.07437 0.05502 73 2PZ -0.01446 0.01528 -0.01401 74 3S 1.81288 -0.90342 0.59508 75 3PX -0.17651 0.04243 0.28521 76 3PY -0.43698 -0.11255 -0.01753 77 3PZ 0.11113 0.00715 0.00674 78 4XX -0.22216 0.37338 -0.46187 79 4YY -0.41787 0.50539 -0.22244 80 4ZZ -0.50813 0.18942 -0.12065 81 4XY 0.09028 -0.17535 -0.14762 82 4XZ -0.03612 0.02672 0.04924 83 4YZ -0.04447 -0.06143 0.00906 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 0.38761 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ -0.00527 0.00664 -0.02341 -0.00001 0.46473 6 3S -0.14970 0.25932 0.06776 0.00000 0.03030 7 3PX -0.01429 0.03014 0.13919 0.00000 -0.01591 8 3PY 0.00000 0.00000 0.00000 0.07117 0.00000 9 3PZ -0.00787 0.01362 -0.01007 0.00000 0.15650 10 4XX -0.01734 -0.00057 -0.00112 0.00000 -0.01086 11 4YY -0.01310 -0.01013 -0.02193 0.00000 -0.00529 12 4ZZ -0.01816 0.00042 0.02007 0.00000 0.01543 13 4XY 0.00000 0.00000 0.00000 -0.02832 0.00000 14 4XZ 0.00066 -0.00161 -0.01335 0.00000 0.02173 15 4YZ 0.00000 0.00000 0.00000 -0.00681 0.00000 16 2 C 1S -0.00337 0.00827 -0.01491 0.00232 -0.00053 17 2S 0.00706 -0.02042 0.03601 -0.00501 -0.00136 18 2PX 0.00851 -0.02091 0.03445 -0.04664 -0.00040 19 2PY -0.00828 0.02893 -0.01976 -0.01977 -0.00617 20 2PZ 0.00267 -0.01043 -0.00408 0.01278 -0.02154 21 3S 0.00826 -0.01780 0.06518 0.01852 0.00233 22 3PX 0.00494 -0.00564 0.02250 -0.03777 0.00038 23 3PY -0.00517 0.00983 0.00655 -0.03198 -0.00287 24 3PZ 0.00266 -0.00902 0.00059 0.00749 -0.01455 25 4XX -0.00113 0.00352 -0.01016 0.00338 -0.00146 26 4YY 0.00098 -0.00231 0.00419 -0.00331 0.00028 27 4ZZ -0.00053 0.00080 -0.00030 0.00117 0.00041 28 4XY 0.00230 -0.00534 0.00822 -0.01137 0.00168 29 4XZ -0.00037 0.00095 -0.00070 0.00172 0.00014 30 4YZ -0.00039 0.00111 -0.00071 0.00180 -0.00069 31 3 C 1S -0.00337 0.00827 -0.01491 -0.00232 -0.00053 32 2S 0.00706 -0.02042 0.03601 0.00501 -0.00137 33 2PX 0.00851 -0.02091 0.03445 0.04664 -0.00040 34 2PY 0.00828 -0.02893 0.01976 -0.01978 0.00617 35 2PZ 0.00267 -0.01042 -0.00409 -0.01277 -0.02154 36 3S 0.00825 -0.01780 0.06518 -0.01853 0.00233 37 3PX 0.00494 -0.00563 0.02250 0.03777 0.00037 38 3PY 0.00516 -0.00982 -0.00655 -0.03198 0.00287 39 3PZ 0.00266 -0.00902 0.00058 -0.00748 -0.01455 40 4XX -0.00113 0.00352 -0.01016 -0.00338 -0.00146 41 4YY 0.00098 -0.00231 0.00420 0.00331 0.00028 42 4ZZ -0.00053 0.00080 -0.00030 -0.00117 0.00041 43 4XY -0.00230 0.00534 -0.00822 -0.01137 -0.00168 44 4XZ -0.00037 0.00095 -0.00070 -0.00172 0.00014 45 4YZ 0.00039 -0.00111 0.00071 0.00181 0.00069 46 4 H 1S -0.05907 0.12027 0.08067 -0.00001 0.26387 47 2S -0.00935 0.02759 0.05224 0.00000 0.22871 48 5 H 1S -0.00780 0.02118 -0.02848 0.02893 -0.00598 49 2S -0.00835 0.02530 -0.04798 0.03137 -0.00559 50 6 H 1S -0.00780 0.02118 -0.02848 -0.02893 -0.00598 51 2S -0.00835 0.02531 -0.04798 -0.03137 -0.00559 52 7 H 1S -0.06061 0.12696 0.19504 0.00000 -0.20109 53 2S -0.01354 0.03918 0.14222 0.00000 -0.17486 54 8 O 1S 0.00338 -0.00165 0.02087 0.02716 0.00443 55 2S -0.00618 0.00203 -0.05018 -0.06506 -0.01112 56 2PX -0.03515 0.07154 -0.10565 -0.18319 -0.02619 57 2PY -0.05884 0.12964 -0.19595 -0.21900 -0.04719 58 2PZ -0.00883 0.02131 -0.02176 -0.04202 -0.00359 59 3S 0.02074 -0.05295 -0.03952 -0.03469 -0.00767 60 3PX -0.01062 0.02324 -0.05279 -0.08129 -0.01299 61 3PY -0.03469 0.07475 -0.11429 -0.13335 -0.03033 62 3PZ -0.00417 0.01139 -0.01048 -0.02484 -0.02607 63 4XX -0.00057 0.00016 0.01095 0.00161 -0.00116 64 4YY -0.00719 0.01320 -0.01543 -0.01066 -0.00398 65 4ZZ 0.00126 -0.00195 0.00295 0.00194 0.00350 66 4XY -0.00457 0.00865 -0.00111 -0.00538 -0.00177 67 4XZ -0.00079 0.00158 -0.00120 -0.00116 0.00700 68 4YZ -0.00172 0.00313 -0.00358 -0.00382 0.00657 69 9 O 1S 0.00339 -0.00165 0.02087 -0.02716 0.00443 70 2S -0.00618 0.00204 -0.05018 0.06506 -0.01111 71 2PX -0.03515 0.07154 -0.10564 0.18318 -0.02618 72 2PY 0.05884 -0.12964 0.19594 -0.21902 0.04718 73 2PZ -0.00882 0.02130 -0.02176 0.04201 -0.00359 74 3S 0.02074 -0.05294 -0.03952 0.03469 -0.00767 75 3PX -0.01062 0.02323 -0.05278 0.08128 -0.01298 76 3PY 0.03469 -0.07475 0.11429 -0.13336 0.03032 77 3PZ -0.00417 0.01139 -0.01048 0.02483 -0.02607 78 4XX -0.00057 0.00016 0.01095 -0.00161 -0.00116 79 4YY -0.00719 0.01320 -0.01543 0.01066 -0.00398 80 4ZZ 0.00126 -0.00195 0.00295 -0.00194 0.00350 81 4XY 0.00457 -0.00865 0.00111 -0.00538 0.00177 82 4XZ -0.00079 0.00158 -0.00120 0.00116 0.00700 83 4YZ 0.00172 -0.00313 0.00358 -0.00382 -0.00657 6 7 8 9 10 6 3S 0.22947 7 3PX 0.02831 0.05580 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.01592 -0.00263 0.00000 0.06717 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 0.00262 -0.00020 13 4XY 0.00000 0.00000 -0.00472 0.00000 0.00000 14 4XZ -0.00139 -0.00530 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 -0.01447 0.01770 -0.00542 0.00254 0.00471 18 2PX -0.03515 0.02064 -0.04308 0.00454 0.01330 19 2PY 0.03993 -0.01546 -0.00134 -0.00911 0.00172 20 2PZ -0.00630 -0.02567 0.01077 -0.03201 0.00086 21 3S -0.00463 0.02366 0.00614 0.00112 0.00097 22 3PX -0.00329 0.00727 -0.01076 -0.00141 0.00388 23 3PY 0.01296 0.00064 -0.00424 -0.00170 0.00044 24 3PZ -0.00620 -0.01559 0.00585 -0.02680 0.00080 25 4XX 0.00045 -0.00290 -0.00151 0.00013 0.00076 26 4YY -0.00130 0.00146 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 -0.01447 0.01770 0.00542 0.00254 0.00471 33 2PX -0.03516 0.02064 0.04308 0.00455 0.01330 34 2PY -0.03993 0.01546 -0.00135 0.00910 -0.00172 35 2PZ -0.00630 -0.02568 -0.01076 -0.03201 0.00086 36 3S -0.00463 0.02366 -0.00614 0.00112 0.00097 37 3PX -0.00329 0.00727 0.01076 -0.00140 0.00388 38 3PY -0.01295 -0.00064 -0.00425 0.00170 -0.00044 39 3PZ -0.00620 -0.01559 -0.00584 -0.02680 0.00080 40 4XX 0.00045 -0.00290 0.00151 0.00013 0.00076 41 4YY -0.00130 0.00147 -0.00114 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 0.11763 0.02801 0.00000 0.07742 -0.00623 47 2S 0.04037 0.01123 0.00000 0.04423 -0.00669 48 5 H 1S 0.03144 -0.01565 0.02265 -0.00639 -0.00207 49 2S 0.03151 -0.02283 0.02310 -0.00706 -0.00116 50 6 H 1S 0.03144 -0.01565 -0.02265 -0.00639 -0.00207 51 2S 0.03151 -0.02282 -0.02309 -0.00706 -0.00116 52 7 H 1S 0.10593 0.07971 0.00000 -0.05503 0.00643 53 2S 0.03161 0.05805 0.00000 -0.03764 0.00673 54 8 O 1S 0.02921 -0.00318 0.00227 0.00070 0.00126 55 2S -0.07482 0.00751 -0.00182 -0.00094 -0.00207 56 2PX 0.03968 -0.03698 -0.07653 -0.00557 -0.01448 57 2PY 0.09519 -0.06674 -0.01758 -0.01562 0.01157 58 2PZ 0.00877 0.00036 -0.02457 0.07505 0.00465 59 3S -0.13195 0.01431 0.00675 0.00017 -0.00786 60 3PX 0.00653 -0.01761 -0.03770 -0.00105 -0.00804 61 3PY 0.05543 -0.03858 -0.00740 -0.01001 0.00725 62 3PZ 0.00202 0.00469 -0.01584 0.04846 0.00345 63 4XX 0.00092 0.00418 0.00047 -0.00031 0.00023 64 4YY 0.00969 -0.00508 -0.00104 -0.00120 0.00088 65 4ZZ 0.00053 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 0.02921 -0.00318 -0.00227 0.00070 0.00126 70 2S -0.07482 0.00752 0.00182 -0.00094 -0.00207 71 2PX 0.03968 -0.03698 0.07653 -0.00556 -0.01448 72 2PY -0.09518 0.06674 -0.01759 0.01562 -0.01157 73 2PZ 0.00878 0.00037 0.02455 0.07505 0.00465 74 3S -0.13196 0.01431 -0.00675 0.00017 -0.00786 75 3PX 0.00653 -0.01761 0.03769 -0.00105 -0.00804 76 3PY -0.05542 0.03858 -0.00741 0.01001 -0.00725 77 3PZ 0.00203 0.00470 0.01583 0.04846 0.00345 78 4XX 0.00092 0.00418 -0.00047 -0.00031 0.00023 79 4YY 0.00969 -0.00508 0.00104 -0.00120 0.00088 80 4ZZ 0.00053 0.00009 0.00060 0.00147 -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 0.00116 -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 -0.00073 0.00091 0.00089 -0.00029 17 2S -0.00468 0.00133 -0.00206 -0.00221 0.00064 18 2PX -0.01095 0.00236 -0.00434 -0.00186 0.00248 19 2PY -0.00484 0.00217 0.00156 0.00051 0.00113 20 2PZ -0.00080 0.00201 -0.00084 -0.00056 0.00624 21 3S -0.00409 0.00321 -0.00143 -0.00267 0.00056 22 3PX -0.00505 0.00212 0.00332 -0.00049 0.00232 23 3PY -0.00165 0.00089 0.00319 -0.00066 0.00084 24 3PZ -0.00169 0.00251 -0.00096 0.00147 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 -0.00073 -0.00091 0.00089 0.00029 32 2S -0.00468 0.00133 0.00206 -0.00221 -0.00064 33 2PX -0.01095 0.00236 0.00434 -0.00186 -0.00248 34 2PY 0.00484 -0.00217 0.00156 -0.00051 0.00113 35 2PZ -0.00079 0.00201 0.00084 -0.00056 -0.00624 36 3S -0.00409 0.00321 0.00143 -0.00267 -0.00056 37 3PX -0.00505 0.00212 -0.00332 -0.00049 -0.00232 38 3PY 0.00165 -0.00089 0.00319 0.00067 0.00084 39 3PZ -0.00169 0.00251 0.00096 0.00147 -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 0.01651 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 0.00431 56 2PX 0.02033 -0.01003 0.00840 0.00188 0.00576 57 2PY -0.00412 -0.00878 0.02800 0.00548 0.00783 58 2PZ 0.00878 -0.01427 0.00627 -0.02443 -0.02267 59 3S 0.02306 -0.00862 0.01106 0.00280 0.00529 60 3PX 0.01197 -0.00569 0.00267 0.00045 0.00291 61 3PY -0.00290 -0.00507 0.01769 0.00318 0.00525 62 3PZ 0.00700 -0.01122 0.00399 -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 0.01480 -0.00726 -0.01358 0.00252 -0.00431 71 2PX 0.02033 -0.01003 -0.00840 0.00188 -0.00576 72 2PY 0.00412 0.00878 0.02800 -0.00548 0.00783 73 2PZ 0.00877 -0.01427 -0.00627 -0.02443 0.02267 74 3S 0.02306 -0.00862 -0.01106 0.00280 -0.00528 75 3PX 0.01197 -0.00569 -0.00266 0.00045 -0.00291 76 3PY 0.00290 0.00507 0.01769 -0.00318 0.00525 77 3PZ 0.00700 -0.01122 -0.00399 -0.01884 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 -0.04494 0.43262 20 2PZ -0.00149 -0.00112 0.00764 0.00793 0.39379 21 3S -0.14345 0.24644 -0.07194 0.00073 0.01357 22 3PX 0.02261 -0.04538 0.08553 -0.01351 0.02333 23 3PY 0.00321 0.00028 -0.01655 0.10210 0.00284 24 3PZ -0.00271 0.00243 0.01759 0.00718 0.26153 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 0.02028 -0.00409 -0.00236 29 4XZ 0.00040 -0.00093 -0.00205 -0.00210 0.00148 30 4YZ 0.00003 0.00015 -0.00267 -0.00019 -0.01471 31 3 C 1S 0.02194 -0.04474 0.00119 0.08894 -0.00124 32 2S -0.04474 0.08335 -0.00237 -0.18003 -0.00011 33 2PX 0.00119 -0.00237 0.04664 0.01469 0.02219 34 2PY -0.08894 0.18003 -0.01469 -0.31199 -0.00208 35 2PZ -0.00123 -0.00014 0.02218 0.00213 0.33230 36 3S -0.00708 0.02926 0.01261 -0.14211 0.00785 37 3PX -0.00624 0.01274 0.03364 0.02609 0.01560 38 3PY -0.00862 0.02509 -0.00184 -0.07242 -0.00055 39 3PZ -0.00035 -0.00172 0.01418 0.00158 0.21634 40 4XX 0.00468 -0.01083 -0.00112 0.01629 -0.00083 41 4YY -0.00538 0.01022 0.00200 -0.00658 -0.00097 42 4ZZ 0.00214 -0.00454 -0.00054 0.00688 0.00125 43 4XY 0.00074 -0.00196 0.00982 -0.00453 0.00152 44 4XZ -0.00033 0.00105 -0.00028 -0.00150 -0.00580 45 4YZ -0.00012 -0.00012 0.00092 0.00063 0.01971 46 4 H 1S -0.00125 0.00004 0.00605 0.00572 0.00325 47 2S -0.00064 -0.00200 0.00794 0.00188 0.04947 48 5 H 1S -0.06804 0.13463 -0.18507 0.18496 0.00940 49 2S -0.01826 0.04265 -0.14260 0.15531 0.01128 50 6 H 1S 0.01716 -0.03813 0.00481 0.04710 -0.00033 51 2S 0.01905 -0.04044 0.02246 0.07997 0.00102 52 7 H 1S -0.00636 0.01666 0.02713 0.00755 -0.00319 53 2S -0.00730 0.02012 0.03730 -0.00283 -0.00721 54 8 O 1S -0.00192 0.00452 0.00972 -0.00264 -0.00194 55 2S 0.00765 -0.01533 -0.02113 0.01992 0.00656 56 2PX -0.00786 0.01802 -0.01623 -0.05796 -0.00183 57 2PY 0.02368 -0.05759 -0.02619 0.05324 0.01256 58 2PZ 0.00161 0.00348 -0.01352 -0.00169 -0.15707 59 3S -0.00187 -0.00230 -0.06459 -0.02655 -0.00049 60 3PX -0.00539 0.01090 -0.00575 -0.03674 -0.00409 61 3PY 0.01491 -0.03903 -0.02370 0.03408 0.00403 62 3PZ 0.00024 0.00393 -0.01569 -0.00405 -0.14577 63 4XX 0.00061 -0.00030 0.00242 0.00185 -0.00056 64 4YY 0.00130 -0.00245 0.00073 0.00246 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 -0.00096 0.00003 -0.00713 68 4YZ 0.00004 -0.00019 -0.00069 -0.00038 -0.00180 69 9 O 1S 0.00612 -0.00660 -0.03518 -0.00967 0.00567 70 2S -0.00891 0.00820 0.08215 0.03318 -0.01015 71 2PX 0.06664 -0.14006 -0.30555 -0.13750 0.02699 72 2PY 0.02579 -0.05564 -0.11875 -0.04155 0.02522 73 2PZ -0.00772 0.01998 0.03985 0.01396 0.05516 74 3S 0.00030 -0.01720 0.06251 -0.03323 -0.03255 75 3PX 0.03486 -0.07037 -0.16401 -0.07368 0.00872 76 3PY 0.02167 -0.04317 -0.08253 -0.03044 0.02604 77 3PZ -0.00573 0.01411 0.02508 0.00613 0.00174 78 4XX -0.00580 0.00978 0.00090 0.00909 -0.00113 79 4YY -0.00042 0.00095 0.00639 0.00054 -0.00147 80 4ZZ 0.00321 -0.00453 -0.00369 0.00310 0.00458 81 4XY -0.00591 0.01116 0.01652 -0.00407 -0.00175 82 4XZ 0.00152 -0.00274 -0.00403 -0.00161 -0.01062 83 4YZ 0.00098 -0.00164 -0.00328 -0.00021 -0.00628 21 22 23 24 25 21 3S 0.22593 22 3PX -0.04319 0.03684 23 3PY -0.00826 -0.00129 0.03361 24 3PZ 0.00935 0.01852 0.00181 0.17723 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 0.02925 0.01274 -0.02509 -0.00171 -0.01083 33 2PX 0.01261 0.03364 0.00184 0.01419 -0.00112 34 2PY 0.14212 -0.02609 -0.07242 -0.00155 -0.01629 35 2PZ 0.00783 0.01561 0.00056 0.21633 -0.00083 36 3S -0.02410 0.01494 -0.00794 0.00446 -0.00910 37 3PX 0.01495 0.00575 0.00131 0.01182 0.00268 38 3PY 0.00794 -0.00131 -0.00936 -0.00007 -0.00440 39 3PZ 0.00446 0.01183 0.00008 0.14318 -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 0.00113 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 0.00155 -0.00003 0.01373 -0.00011 46 4 H 1S 0.00868 0.00751 0.00280 0.00843 -0.00199 47 2S 0.00713 0.01017 -0.00071 0.04659 -0.00285 48 5 H 1S 0.12985 -0.06122 0.04498 0.00255 0.00216 49 2S 0.05339 -0.03818 0.03599 0.00429 0.00209 50 6 H 1S -0.05922 0.00667 0.01968 0.00040 0.00403 51 2S -0.05452 0.00653 0.02210 0.00280 0.00711 52 7 H 1S 0.02427 0.01267 0.00910 -0.00480 -0.00149 53 2S 0.02232 0.01227 0.00532 -0.01189 -0.00075 54 8 O 1S -0.02146 -0.00022 0.00891 -0.00118 0.00009 55 2S 0.04446 0.00531 -0.01700 0.00379 0.00020 56 2PX 0.01078 -0.03205 -0.01528 -0.00244 0.00109 57 2PY -0.12566 0.04148 0.05992 0.00853 -0.00113 58 2PZ -0.00716 -0.02497 0.00757 -0.14793 0.00220 59 3S 0.08004 -0.01530 -0.03731 -0.00148 -0.00362 60 3PX 0.00819 -0.01906 -0.01135 -0.00374 0.00084 61 3PY -0.08178 0.02616 0.03976 0.00283 -0.00147 62 3PZ -0.00373 -0.02141 0.00451 -0.12790 0.00142 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 -0.00057 -0.00016 -0.00400 0.00001 68 4YZ -0.00100 -0.00040 0.00058 -0.00299 0.00002 69 9 O 1S 0.02915 0.00815 -0.01334 0.00120 -0.00605 70 2S -0.07842 -0.02319 0.02892 -0.00026 0.01466 71 2PX -0.07313 -0.07346 -0.03694 0.00127 -0.01743 72 2PY -0.05299 0.01569 0.04860 0.01040 -0.02262 73 2PZ 0.01410 0.01103 0.00649 0.01371 0.00630 74 3S -0.10732 -0.03072 0.02226 -0.01645 0.00965 75 3PX -0.03669 -0.03904 -0.01742 -0.00382 -0.00985 76 3PY -0.04143 0.01000 0.03081 0.01285 -0.01477 77 3PZ 0.00905 0.00544 0.00430 -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 -0.00102 0.00111 0.00077 0.00257 -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 0.00010 -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 0.00196 0.00104 0.00012 33 2PX 0.00200 -0.00054 -0.00982 -0.00028 -0.00092 34 2PY 0.00658 -0.00688 -0.00453 0.00150 0.00062 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 0.00163 -0.00582 -0.01626 -0.00041 0.00083 49 2S 0.00074 -0.00141 -0.01327 -0.00037 0.00054 50 6 H 1S -0.00021 0.00083 0.00768 -0.00041 -0.00039 51 2S -0.00316 0.00088 0.00587 -0.00111 -0.00067 52 7 H 1S 0.00079 -0.00099 0.00137 0.00211 0.00143 53 2S 0.00107 -0.00172 0.00263 0.00454 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 -0.00064 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 -0.00006 -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 0.00077 70 2S -0.00472 -0.00426 0.01543 -0.00292 -0.00185 71 2PX 0.00953 0.01156 -0.01843 0.00531 0.00270 72 2PY 0.01696 0.00383 0.01485 0.00380 0.00022 73 2PZ 0.00089 -0.00636 0.00469 0.03071 0.01771 74 3S -0.00175 -0.00243 0.02189 -0.00335 -0.00201 75 3PX 0.00572 0.00586 -0.00874 0.00301 0.00157 76 3PY 0.01111 0.00281 0.00859 0.00284 0.00010 77 3PZ 0.00088 -0.00452 0.00386 0.02206 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 0.00043 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 0.01796 -0.02991 0.34509 34 2PY -0.00897 0.01672 0.04494 0.43261 35 2PZ -0.00149 -0.00111 0.00764 -0.00792 0.39380 36 3S -0.14345 0.24644 -0.07194 -0.00073 0.01358 37 3PX 0.02261 -0.04538 0.08553 0.01351 0.02331 38 3PY -0.00321 -0.00028 0.01656 0.10210 -0.00284 39 3PZ -0.00271 0.00244 0.01761 -0.00717 0.26153 40 4XX -0.01799 -0.00061 0.01474 -0.02038 -0.00184 41 4YY -0.01931 0.00147 -0.01021 0.00875 0.00067 42 4ZZ -0.01088 -0.01795 -0.00282 0.00127 0.00018 43 4XY -0.00388 0.00796 -0.02028 -0.00409 0.00236 44 4XZ 0.00040 -0.00094 -0.00205 0.00210 0.00148 45 4YZ -0.00003 -0.00015 0.00267 -0.00019 0.01471 46 4 H 1S -0.00125 0.00004 0.00604 -0.00572 0.00325 47 2S -0.00064 -0.00200 0.00794 -0.00187 0.04947 48 5 H 1S 0.01716 -0.03813 0.00481 -0.04710 -0.00032 49 2S 0.01905 -0.04044 0.02246 -0.07997 0.00104 50 6 H 1S -0.06804 0.13463 -0.18507 -0.18496 0.00941 51 2S -0.01827 0.04265 -0.14260 -0.15531 0.01128 52 7 H 1S -0.00636 0.01666 0.02713 -0.00755 -0.00319 53 2S -0.00730 0.02012 0.03730 0.00282 -0.00721 54 8 O 1S 0.00612 -0.00660 -0.03518 0.00967 0.00567 55 2S -0.00891 0.00820 0.08215 -0.03318 -0.01016 56 2PX 0.06664 -0.14005 -0.30554 0.13750 0.02701 57 2PY -0.02580 0.05564 0.11875 -0.04155 -0.02522 58 2PZ -0.00773 0.01999 0.03989 -0.01397 0.05515 59 3S 0.00030 -0.01721 0.06251 0.03322 -0.03252 60 3PX 0.03485 -0.07037 -0.16400 0.07368 0.00872 61 3PY -0.02167 0.04316 0.08252 -0.03045 -0.02604 62 3PZ -0.00574 0.01412 0.02511 -0.00614 0.00173 63 4XX -0.00580 0.00978 0.00090 -0.00909 -0.00113 64 4YY -0.00042 0.00095 0.00639 -0.00054 -0.00147 65 4ZZ 0.00321 -0.00453 -0.00369 -0.00310 0.00458 66 4XY 0.00591 -0.01116 -0.01652 -0.00407 0.00175 67 4XZ 0.00152 -0.00274 -0.00404 0.00161 -0.01062 68 4YZ -0.00098 0.00165 0.00328 -0.00021 0.00628 69 9 O 1S -0.00192 0.00452 0.00972 0.00264 -0.00194 70 2S 0.00765 -0.01533 -0.02113 -0.01992 0.00655 71 2PX -0.00786 0.01802 -0.01623 0.05796 -0.00182 72 2PY -0.02368 0.05759 0.02619 0.05324 -0.01256 73 2PZ 0.00161 0.00346 -0.01353 0.00168 -0.15707 74 3S -0.00187 -0.00230 -0.06459 0.02655 -0.00053 75 3PX -0.00539 0.01090 -0.00574 0.03674 -0.00407 76 3PY -0.01491 0.03903 0.02370 0.03408 -0.00403 77 3PZ 0.00024 0.00392 -0.01569 0.00403 -0.14577 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 -0.00096 -0.00003 -0.00713 83 4YZ -0.00004 0.00019 0.00069 -0.00038 0.00180 36 37 38 39 40 36 3S 0.22593 37 3PX -0.04318 0.03684 38 3PY 0.00826 0.00129 0.03361 39 3PZ 0.00935 0.01851 -0.00180 0.17724 40 4XX -0.00289 0.00098 -0.00353 -0.00062 0.00269 41 4YY 0.00264 -0.00089 0.00053 -0.00011 -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 -0.00028 -0.00013 45 4YZ -0.00013 0.00117 -0.00009 0.01008 -0.00003 46 4 H 1S 0.00868 0.00750 -0.00280 0.00843 -0.00199 47 2S 0.00713 0.01015 0.00072 0.04659 -0.00285 48 5 H 1S -0.05922 0.00667 -0.01968 0.00041 0.00403 49 2S -0.05452 0.00653 -0.02210 0.00282 0.00711 50 6 H 1S 0.12985 -0.06122 -0.04497 0.00255 0.00216 51 2S 0.05339 -0.03818 -0.03599 0.00428 0.00210 52 7 H 1S 0.02427 0.01267 -0.00911 -0.00481 -0.00149 53 2S 0.02232 0.01228 -0.00532 -0.01189 -0.00075 54 8 O 1S 0.02915 0.00815 0.01334 0.00120 -0.00605 55 2S -0.07842 -0.02319 -0.02892 -0.00026 0.01466 56 2PX -0.07313 -0.07346 0.03694 0.00127 -0.01743 57 2PY 0.05299 -0.01569 0.04860 -0.01040 0.02262 58 2PZ 0.01414 0.01108 -0.00648 0.01370 0.00631 59 3S -0.10732 -0.03072 -0.02226 -0.01642 0.00965 60 3PX -0.03669 -0.03904 0.01742 -0.00382 -0.00985 61 3PY 0.04143 -0.01000 0.03081 -0.01284 0.01477 62 3PZ 0.00907 0.00548 -0.00430 -0.01543 0.00424 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 -0.00891 -0.00117 0.00009 70 2S 0.04447 0.00531 0.01700 0.00379 0.00020 71 2PX 0.01079 -0.03205 0.01528 -0.00243 0.00109 72 2PY 0.12566 -0.04148 0.05992 -0.00853 0.00113 73 2PZ -0.00715 -0.02492 -0.00757 -0.14793 0.00221 74 3S 0.08004 -0.01530 0.03731 -0.00152 -0.00362 75 3PX 0.00819 -0.01905 0.01135 -0.00373 0.00084 76 3PY 0.08177 -0.02616 0.03976 -0.00282 0.00147 77 3PZ -0.00372 -0.02138 -0.00451 -0.12791 0.00143 78 4XX 0.00001 0.00171 -0.00089 -0.00029 -0.00009 79 4YY -0.00736 0.00217 -0.00281 0.00057 0.00029 80 4ZZ -0.00096 -0.00065 -0.00103 0.00004 0.00025 81 4XY 0.00089 0.00197 0.00101 -0.00006 -0.00057 82 4XZ -0.00022 -0.00057 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 -0.00010 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 0.00074 -0.00141 0.01327 -0.00037 -0.00054 52 7 H 1S 0.00079 -0.00099 -0.00137 0.00211 -0.00143 53 2S 0.00107 -0.00172 -0.00263 0.00454 -0.00237 54 8 O 1S 0.00208 0.00209 0.00677 0.00132 -0.00078 55 2S -0.00472 -0.00426 -0.01543 -0.00292 0.00185 56 2PX 0.00952 0.01156 0.01843 0.00531 -0.00270 57 2PY -0.01696 -0.00383 0.01485 -0.00381 0.00022 58 2PZ 0.00089 -0.00637 -0.00470 0.03071 -0.01771 59 3S -0.00175 -0.00243 -0.02189 -0.00335 0.00201 60 3PX 0.00572 0.00585 0.00874 0.00302 -0.00158 61 3PY -0.01111 -0.00280 0.00859 -0.00284 0.00010 62 3PZ 0.00088 -0.00453 -0.00386 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 0.00064 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 -0.00471 -0.00027 -0.00320 -0.00082 0.00127 77 3PZ 0.00100 -0.00038 0.00066 0.00473 -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 0.22358 47 2S 0.18665 0.20437 48 5 H 1S -0.00161 -0.00439 0.21353 49 2S -0.00188 -0.00256 0.14953 0.11909 50 6 H 1S -0.00161 -0.00439 -0.00652 0.00100 0.21353 51 2S -0.00188 -0.00257 0.00100 0.00836 0.14953 52 7 H 1S -0.04237 -0.08507 -0.00611 -0.01339 -0.00611 53 2S -0.07856 -0.11081 -0.01411 -0.02068 -0.01411 54 8 O 1S 0.00816 0.00144 -0.00350 -0.00278 0.01455 55 2S -0.01982 -0.00458 0.01121 0.01116 -0.03122 56 2PX -0.02571 -0.03391 -0.03044 -0.05174 0.04062 57 2PY -0.01327 -0.03193 0.02439 0.05729 0.02129 58 2PZ -0.08130 -0.18460 0.00451 -0.00341 -0.00832 59 3S -0.03849 -0.00768 0.01226 0.00159 -0.06994 60 3PX -0.01965 -0.02238 -0.01999 -0.03195 0.02138 61 3PY -0.00927 -0.02028 0.01723 0.03818 0.01342 62 3PZ -0.07449 -0.15049 0.00421 -0.00266 -0.00777 63 4XX 0.00163 0.00079 -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 0.00112 -0.00340 0.00027 0.00029 -0.00047 69 9 O 1S 0.00816 0.00144 0.01455 0.01801 -0.00350 70 2S -0.01982 -0.00458 -0.03122 -0.03791 0.01121 71 2PX -0.02570 -0.03390 0.04062 0.06395 -0.03044 72 2PY 0.01328 0.03193 -0.02129 -0.02868 -0.02439 73 2PZ -0.08130 -0.18460 -0.00831 -0.01591 0.00451 74 3S -0.03850 -0.00771 -0.06994 -0.07381 0.01226 75 3PX -0.01964 -0.02236 0.02138 0.03154 -0.01999 76 3PY 0.00927 0.02029 -0.01342 -0.01520 -0.01723 77 3PZ -0.07449 -0.15049 -0.00777 -0.01384 0.00421 78 4XX 0.00163 0.00079 0.00635 0.00267 -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 0.00070 -0.00027 51 52 53 54 55 51 2S 0.11909 52 7 H 1S -0.01338 0.22295 53 2S -0.02068 0.16725 0.15029 54 8 O 1S 0.01801 0.01105 0.00665 2.07553 55 2S -0.03791 -0.02532 -0.01463 -0.17846 0.50669 56 2PX 0.06395 -0.03342 -0.04307 -0.01325 0.02538 57 2PY 0.02868 -0.01499 -0.03400 0.03971 -0.07608 58 2PZ -0.01590 0.05537 0.11511 0.00785 -0.01374 59 3S -0.07380 -0.04880 -0.02419 -0.24224 0.58774 60 3PX 0.03154 -0.02098 -0.02090 -0.01153 0.02256 61 3PY 0.01520 -0.00733 -0.01860 0.02601 -0.05076 62 3PZ -0.01384 0.05078 0.09349 0.00533 -0.00975 63 4XX 0.00267 0.00590 0.00478 -0.01783 0.00300 64 4YY 0.00208 -0.00015 -0.00241 -0.01287 -0.00769 65 4ZZ 0.00162 -0.00035 0.00040 -0.01142 -0.01060 66 4XY 0.00587 0.00197 -0.00031 -0.00205 0.00455 67 4XZ 0.00056 -0.00391 -0.00468 -0.00032 0.00055 68 4YZ -0.00070 -0.00103 0.00138 -0.00015 0.00041 69 9 O 1S -0.00278 0.01105 0.00664 0.00085 -0.00178 70 2S 0.01116 -0.02532 -0.01463 -0.00178 0.00513 71 2PX -0.05174 -0.03342 -0.04308 -0.00956 0.01633 72 2PY -0.05729 0.01499 0.03400 -0.01085 0.02742 73 2PZ -0.00338 0.05537 0.11511 -0.00308 0.00750 74 3S 0.00159 -0.04879 -0.02418 -0.01181 0.02416 75 3PX -0.03195 -0.02098 -0.02091 -0.01123 0.02294 76 3PY -0.03818 0.00733 0.01859 -0.00491 0.01281 77 3PZ -0.00264 0.05078 0.09349 -0.00315 0.00691 78 4XX -0.00081 0.00590 0.00478 0.00021 -0.00029 79 4YY 0.00331 -0.00015 -0.00241 0.00039 -0.00120 80 4ZZ 0.00012 -0.00035 0.00039 -0.00033 0.00113 81 4XY -0.00025 -0.00197 0.00031 0.00116 -0.00274 82 4XZ -0.00026 -0.00391 -0.00468 -0.00018 0.00020 83 4YZ -0.00029 0.00103 -0.00138 0.00003 -0.00004 56 57 58 59 60 56 2PX 0.53914 57 2PY -0.04166 0.66469 58 2PZ 0.00410 -0.02828 0.82413 59 3S 0.07487 -0.20851 -0.04684 0.73074 60 3PX 0.27917 -0.05403 0.00525 0.05754 0.14727 61 3PY -0.04618 0.42287 -0.02578 -0.13344 -0.04401 62 3PZ 0.00287 -0.02631 0.58897 -0.02834 0.00484 63 4XX -0.01160 -0.00485 0.00003 0.00207 -0.00573 64 4YY 0.00065 0.04119 -0.00255 -0.01654 -0.00180 65 4ZZ 0.00158 -0.00707 0.00948 -0.01131 0.00094 66 4XY 0.02467 -0.00839 0.00050 0.00678 0.01292 67 4XZ 0.00515 0.00014 -0.01248 0.00205 0.00270 68 4YZ -0.00006 0.00455 0.03212 -0.00209 -0.00026 69 9 O 1S -0.00956 0.01085 -0.00308 -0.01181 -0.01123 70 2S 0.01633 -0.02742 0.00749 0.02416 0.02294 71 2PX -0.01352 0.00433 0.01443 0.07818 -0.00220 72 2PY -0.00433 0.13627 -0.00504 0.06336 -0.00370 73 2PZ 0.01443 0.00504 0.04998 0.02932 0.02281 74 3S 0.07819 -0.06336 0.02937 0.07640 0.06051 75 3PX -0.00220 0.00371 0.02279 0.06051 0.00208 76 3PY -0.01063 0.10628 -0.01035 0.03293 -0.00712 77 3PZ 0.01658 0.00230 0.05011 0.02549 0.02014 78 4XX -0.00458 -0.00463 0.00161 -0.00084 -0.00235 79 4YY 0.00056 0.00239 0.00072 -0.00540 -0.00023 80 4ZZ -0.00234 0.00073 -0.00200 0.00139 -0.00134 81 4XY 0.00039 -0.00393 -0.00136 -0.00418 0.00029 82 4XZ -0.00032 -0.00067 0.00120 0.00081 -0.00026 83 4YZ -0.00102 0.00133 -0.00150 -0.00041 -0.00112 61 62 63 64 65 61 3PY 0.27081 62 3PZ -0.02111 0.42628 63 4XX -0.00244 0.00020 0.00097 64 4YY 0.02577 -0.00223 -0.00038 0.00295 65 4ZZ -0.00465 0.00634 0.00008 -0.00030 0.00070 66 4XY -0.00627 0.00034 -0.00030 -0.00034 0.00022 67 4XZ 0.00019 -0.00832 -0.00014 0.00005 -0.00016 68 4YZ 0.00244 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 0.01063 0.01658 -0.00458 0.00056 -0.00234 72 2PY 0.10628 -0.00229 0.00463 -0.00239 -0.00073 73 2PZ 0.01035 0.05011 0.00162 0.00073 -0.00200 74 3S -0.03293 0.02554 -0.00084 -0.00540 0.00139 75 3PX 0.00712 0.02013 -0.00235 -0.00024 -0.00134 76 3PY 0.08039 -0.00726 0.00266 -0.00017 -0.00075 77 3PZ 0.00726 0.05103 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 0.00075 -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 0.00087 -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 2.07553 70 2S 0.00274 0.00020 0.00004 -0.17846 0.50669 71 2PX -0.00039 -0.00032 0.00102 -0.01325 0.02539 72 2PY -0.00393 0.00067 0.00133 -0.03971 0.07608 73 2PZ 0.00136 0.00120 0.00150 0.00784 -0.01373 74 3S 0.00418 0.00082 0.00041 -0.24224 0.58774 75 3PX -0.00029 -0.00026 0.00112 -0.01153 0.02257 76 3PY -0.00303 0.00033 0.00087 -0.02601 0.05076 77 3PZ 0.00117 0.00126 0.00079 0.00532 -0.00974 78 4XX -0.00001 -0.00007 -0.00003 -0.01783 0.00300 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 0.00055 83 4YZ -0.00010 -0.00005 -0.00020 0.00015 -0.00041 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.04166 0.66468 73 2PZ 0.00408 0.02826 0.82414 74 3S 0.07488 0.20851 -0.04678 0.73074 75 3PX 0.27918 0.05403 0.00522 0.05754 0.14727 76 3PY 0.04618 0.42286 0.02575 0.13344 0.04401 77 3PZ 0.00285 0.02629 0.58898 -0.02829 0.00482 78 4XX -0.01160 0.00485 0.00003 0.00207 -0.00573 79 4YY 0.00066 -0.04119 -0.00255 -0.01654 -0.00180 80 4ZZ 0.00158 0.00707 0.00948 -0.01131 0.00094 81 4XY -0.02467 -0.00839 -0.00050 -0.00678 -0.01292 82 4XZ 0.00515 -0.00014 -0.01248 0.00205 0.00270 83 4YZ 0.00007 0.00455 -0.03212 0.00209 0.00026 76 77 78 79 80 76 3PY 0.27080 77 3PZ 0.02109 0.42628 78 4XX 0.00244 0.00020 0.00097 79 4YY -0.02577 -0.00223 -0.00038 0.00295 80 4ZZ 0.00465 0.00633 0.00008 -0.00030 0.00070 81 4XY -0.00627 -0.00034 0.00030 0.00034 -0.00022 82 4XZ -0.00019 -0.00832 -0.00014 0.00005 -0.00016 83 4YZ 0.00244 -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 0.38761 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46473 6 3S -0.02758 0.21064 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07930 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 0.08917 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 0.00000 -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 0.00000 -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 0.00048 -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 0.01048 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 0.00016 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 0.03448 0.05320 0.00000 0.04943 53 2S -0.00124 0.01859 0.02807 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 0.02060 0.02315 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 0.01982 0.00053 61 3PY -0.00294 0.02878 0.02787 0.01972 0.00172 62 3PZ -0.00006 0.00073 0.00043 0.00141 -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 0.00018 0.00443 0.00802 0.00023 71 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 72 2PY -0.00021 0.01228 0.02060 0.02316 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 0.00640 -0.00099 0.01982 0.00053 76 3PY -0.00294 0.02878 0.02787 0.01972 0.00172 77 3PZ -0.00006 0.00073 0.00043 0.00141 -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 0.00149 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 0.22947 7 3PX 0.00000 0.05580 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.00000 0.00000 0.00000 0.06717 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 -0.00126 -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 -0.00122 -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 -0.00126 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00370 -0.00319 -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 -0.00122 -0.00280 -0.00207 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00070 -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 0.02818 0.00236 0.00000 0.02413 -0.00239 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00113 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 0.03980 0.03048 0.00000 0.01896 0.00194 53 2S 0.02222 0.02515 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 -0.00334 -0.00001 -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 0.00060 0.00005 -0.00016 71 2PX 0.00293 -0.00125 0.00877 0.00011 -0.00038 72 2PY 0.00984 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 -0.00334 -0.00001 -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 -0.00364 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 -0.00079 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 0.00100 0.00129 59 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 60 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 61 3PY -0.00076 -0.00140 0.00183 0.00011 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 0.00001 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 0.00068 0.00003 0.00019 72 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 73 2PZ 0.00028 0.00010 0.00021 0.00100 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 0.00011 0.00013 77 3PZ 0.00052 -0.00017 0.00014 0.00203 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 0.00001 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 0.43262 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39379 21 3S -0.02643 0.20018 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04873 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 0.14901 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 0.05229 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05229 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04022 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 0.01421 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 0.00376 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00023 -0.00001 0.00061 48 5 H 1S -0.00234 0.03784 0.05129 0.04712 0.00013 49 2S -0.00171 0.02053 0.02790 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 -0.00009 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 0.05159 0.01118 0.00058 72 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 73 2PZ 0.00000 0.00024 0.00086 0.00011 0.00252 74 3S 0.00001 -0.00481 0.01651 -0.00329 0.00086 75 3PX -0.00367 0.03263 0.04214 0.01284 0.00041 76 3PY -0.00085 0.00751 0.01438 -0.00433 0.00045 77 3PZ -0.00006 0.00065 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 0.00155 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 21 22 23 24 25 21 3S 0.22593 22 3PX 0.00000 0.03684 23 3PY 0.00000 0.00000 0.03361 24 3PZ 0.00000 0.00000 0.00000 0.17723 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 -0.01414 0.00000 0.00481 0.00000 -0.00238 37 3PX 0.00000 0.00337 0.00000 0.00000 0.00000 38 3PY 0.00481 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08403 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 0.00003 0.00370 -0.00009 48 5 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 49 2S 0.03789 0.01631 0.01413 0.00009 0.00084 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 0.00031 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00167 -0.00016 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 0.00060 -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 -0.00285 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 -0.01853 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 0.00061 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00678 0.00298 0.00003 0.00378 72 2PY 0.00245 -0.00126 0.00448 0.00008 0.00270 73 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 74 3S -0.05035 -0.01784 0.00485 0.00096 0.00305 75 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01160 0.00027 0.00333 77 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00025 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 0.00376 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 0.00045 -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 0.00276 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 -0.00043 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 0.34509 34 2PY 0.00000 0.00000 0.00000 0.43261 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 0.04873 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14901 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 0.00061 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 0.05129 0.04712 0.00013 51 2S -0.00171 0.02053 0.02790 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 0.01312 0.00199 0.00016 56 2PX -0.00036 0.01713 0.05159 0.01118 0.00059 57 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 58 2PZ 0.00000 0.00024 0.00087 0.00011 0.00252 59 3S 0.00001 -0.00481 0.01651 -0.00329 0.00086 60 3PX -0.00367 0.03262 0.04214 0.01284 0.00041 61 3PY -0.00085 0.00751 0.01438 -0.00433 0.00045 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 0.00155 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 -0.00009 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 0.22593 37 3PX 0.00000 0.03684 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17724 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 0.02323 0.01569 0.00005 0.00067 51 2S 0.03789 0.01631 0.01413 0.00009 0.00084 52 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00167 -0.00016 0.00037 -0.00001 54 8 O 1S 0.00112 0.00061 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 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 0.00017 0.00024 0.00005 0.00165 0.00020 59 3S -0.05035 -0.01783 0.00485 0.00095 0.00305 60 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 61 3PY 0.00713 -0.00213 0.01160 0.00027 0.00333 62 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00025 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 -0.00290 -0.00007 -0.00003 76 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 77 3PZ -0.00005 -0.00039 -0.00012 -0.01853 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 0.00008 0.00002 56 2PX -0.00073 -0.00047 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 -0.00043 0.00202 0.00008 0.00002 60 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 61 3PY -0.00061 -0.00035 0.00110 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 0.00026 -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 0.22358 47 2S 0.12287 0.20437 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00005 0.09843 0.11909 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 -0.04314 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 -0.00346 -0.00017 -0.00052 0.00003 77 3PZ -0.00519 -0.02719 -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 0.00007 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 0.11010 0.15029 54 8 O 1S 0.00017 0.00000 0.00007 2.07553 55 2S -0.00253 -0.00005 -0.00105 -0.04170 0.50669 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 0.44882 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 -0.00105 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 -0.00200 -0.00490 -0.00001 0.00034 75 3PX 0.00093 -0.00198 -0.00509 0.00000 0.00000 76 3PY 0.00135 -0.00049 -0.00318 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 0.53914 57 2PY 0.00000 0.66469 58 2PZ 0.00000 0.00000 0.82413 59 3S 0.00000 0.00000 0.00000 0.73074 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 0.29538 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 -0.00119 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 -0.00579 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 0.42628 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 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 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 0.44882 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 0.53914 72 2PY 0.00000 0.66468 73 2PZ 0.00000 0.00000 0.82414 74 3S 0.00000 0.00000 0.00000 0.73074 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29539 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 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 0.27080 77 3PZ 0.00000 0.42628 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 0.67255 4 2PY 0.53052 5 2PZ 0.78002 6 3S 0.45824 7 3PX 0.18289 8 3PY 0.09873 9 3PZ 0.29805 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77079 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11662 23 3PY 0.16230 24 3PZ 0.43845 25 4XX 0.01377 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62554 34 2PY 0.77079 35 2PZ 0.64302 36 3S 0.44912 37 3PX 0.11662 38 3PY 0.16230 39 3PZ 0.43846 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 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 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53975 53 2S 0.30150 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96237 58 2PZ 1.13058 59 3S 1.00045 60 3PX 0.40388 61 3PY 0.56003 62 3PZ 0.68730 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 0.90235 71 2PX 0.81763 72 2PY 0.96236 73 2PZ 1.13059 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 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 4.655088 -0.060701 -0.060698 0.352135 0.006379 0.006379 2 C -0.060701 4.824581 0.629381 0.007491 0.372553 -0.041801 3 C -0.060698 0.629381 4.824594 0.007487 -0.041801 0.372555 4 H 0.352135 0.007491 0.007487 0.673677 -0.000051 -0.000052 5 H 0.006379 0.372553 -0.041801 -0.000051 0.529478 0.000924 6 H 0.006379 -0.041801 0.372555 -0.000052 0.000924 0.529478 7 H 0.370642 0.004575 0.004578 -0.067043 -0.000197 -0.000197 8 O 0.264425 -0.046101 0.249821 -0.054123 0.002674 -0.034816 9 O 0.264418 0.249824 -0.046098 -0.054125 -0.034817 0.002674 7 8 9 1 C 0.370642 0.264425 0.264418 2 C 0.004575 -0.046101 0.249824 3 C 0.004578 0.249821 -0.046098 4 H -0.067043 -0.054123 -0.054125 5 H -0.000197 0.002674 -0.034817 6 H -0.000197 -0.034816 0.002674 7 H 0.593439 -0.032271 -0.032271 8 O -0.032271 8.165765 -0.042684 9 O -0.032271 -0.042684 8.165772 Mulliken charges: 1 1 C 0.201935 2 C 0.060199 3 C 0.060182 4 H 0.134604 5 H 0.164858 6 H 0.164857 7 H 0.158746 8 O -0.472689 9 O -0.472693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495286 2 C 0.225057 3 C 0.225038 8 O -0.472689 9 O -0.472693 Electronic spatial extent (au): = 296.4309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3871 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8552 ZZ= -29.5570 XY= -0.0001 XZ= -0.1001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0349 ZZ= -1.7368 XY= -0.0001 XZ= -0.1001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0993 YYY= 0.0002 ZZZ= -0.8343 XYY= -6.3064 XXY= -0.0001 XXZ= -0.3975 XZZ= 3.2719 YZZ= 0.0000 YYZ= 0.3635 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6602 YYYY= -155.0380 ZZZZ= -35.1721 XXXY= 0.0002 XXXZ= -3.0388 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 0.1106 ZZZY= 0.0001 XXYY= -46.7626 XXZZ= -36.6562 YYZZ= -32.2952 XXYZ= -0.0004 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776646718750D+02 E-N=-9.803349973492D+02 KE= 2.647884493281D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176767 29.026888 2 O -19.176763 29.027141 3 O -10.292833 15.888546 4 O -10.235170 15.873854 5 O -10.234269 15.887496 6 O -1.109337 2.289696 7 O -1.013666 2.786240 8 O -0.769480 1.767350 9 O -0.650071 1.926318 10 O -0.613127 1.765252 11 O -0.539382 1.341846 12 O -0.505170 1.277446 13 O -0.452074 1.630969 14 O -0.441433 1.749912 15 O -0.388715 2.034576 16 O -0.367139 2.412083 17 O -0.352464 1.370572 18 O -0.337717 2.362205 19 O -0.195921 1.975837 20 V 0.037959 1.654359 21 V 0.115621 1.811104 22 V 0.119245 1.062786 23 V 0.130581 1.302707 24 V 0.141140 1.852016 25 V 0.166530 1.457483 26 V 0.166783 1.208566 27 V 0.194709 2.514571 28 V 0.324182 1.769961 29 V 0.391480 2.410121 30 V 0.482866 1.804257 31 V 0.518160 2.098884 32 V 0.533213 2.401409 33 V 0.545197 2.660859 34 V 0.580456 1.856015 35 V 0.604324 2.568256 36 V 0.622941 2.167922 37 V 0.668656 2.012152 38 V 0.729477 2.130014 39 V 0.809657 2.682878 40 V 0.827838 2.796757 41 V 0.832511 2.633905 42 V 0.868419 2.432649 43 V 0.898913 2.691923 44 V 0.960091 3.301989 45 V 1.007014 2.498344 46 V 1.034348 2.498035 47 V 1.057483 3.079701 48 V 1.059642 2.787092 49 V 1.153617 2.738048 50 V 1.213444 2.662388 51 V 1.287152 3.091206 52 V 1.393912 2.491824 53 V 1.441311 2.704967 54 V 1.454269 2.736734 55 V 1.518197 2.852343 56 V 1.571301 2.712089 57 V 1.685415 2.815872 58 V 1.716405 2.747155 59 V 1.861229 3.319212 60 V 1.911305 3.618790 61 V 1.937168 3.620936 62 V 1.979457 3.840290 63 V 1.993151 3.554260 64 V 2.064034 3.605024 65 V 2.142464 3.557331 66 V 2.187387 3.889330 67 V 2.242677 3.531723 68 V 2.267436 3.591106 69 V 2.377971 3.637078 70 V 2.420505 3.728362 71 V 2.522703 3.775944 72 V 2.551342 4.350619 73 V 2.689505 4.423474 74 V 2.715870 4.284165 75 V 2.728550 4.876703 76 V 2.868656 4.608980 77 V 2.904554 4.700029 78 V 3.102638 4.777184 79 V 3.911380 10.626554 80 V 4.029260 11.035420 81 V 4.145979 10.299023 82 V 4.293931 10.139397 83 V 4.337303 10.004327 Total kinetic energy from orbitals= 2.647884493281D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C3H4O2|BT1215|05-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,1.1353977609,-0. 0000082208,0.1075029065|C,-0.9826334973,0.6650644321,0.034787576|C,-0. 9826348854,-0.6650557373,0.0348547348|H,1.527927303,-0.0000585281,1.13 93148594|H,-1.7761677464,1.3943866654,0.071302481|H,-1.7761679984,-1.3 943765772,0.0714200704|H,1.9512736857,0.0000178087,-0.6204145541|O,0.3 131658174,-1.1509484717,-0.0883861339|O,0.3131855605,1.1509546289,-0.0 8832294||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=7.694 e-009|RMSF=9.987e-006|Dipole=-0.2347228,0.0000005,0.1511154|Quadrupole =3.548293,-2.2564028,-1.2918902,-0.0000554,-0.0504289,-0.0002421|PG=C0 1 [X(C3H4O2)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 11:50:29 2018. 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1353977609,-0.0000082208,0.1075029065 C,0,-0.9826334973,0.6650644321,0.034787576 C,0,-0.9826348854,-0.6650557373,0.0348547348 H,0,1.527927303,-0.0000585281,1.1393148594 H,0,-1.7761677464,1.3943866654,0.071302481 H,0,-1.7761679984,-1.3943765772,0.0714200704 H,0,1.9512736857,0.0000178087,-0.6204145541 O,0,0.3131658174,-1.1509484717,-0.0883861339 O,0,0.3131855605,1.1509546289,-0.08832294 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) 1.428 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) 110.9109 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4458 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4475 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7763 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7752 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4149 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5551 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4703 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9221 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5554 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4698 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9219 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0626 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.063 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.573 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4774 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.1639 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5764 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.4737 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1594 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2033 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.2095 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0079 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3515 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9522 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3638 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9479 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 1.135398 -0.000008 0.107503 2 6 0 -0.982633 0.665064 0.034788 3 6 0 -0.982635 -0.665056 0.034855 4 1 0 1.527927 -0.000059 1.139315 5 1 0 -1.776168 1.394387 0.071302 6 1 0 -1.776168 -1.394377 0.071420 7 1 0 1.951274 0.000018 -0.620415 8 8 0 0.313166 -1.150948 -0.088386 9 8 0 0.313186 1.150955 -0.088323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221186 0.000000 3 C 2.221177 1.330120 0.000000 4 H 1.103954 2.822284 2.822229 0.000000 5 H 3.228446 1.078397 2.207335 3.741948 0.000000 6 H 3.228433 2.207337 1.078397 3.741867 2.788763 7 H 1.093397 3.078862 3.078883 1.809936 4.039376 8 O 1.427971 2.234317 1.389381 2.075438 3.296899 9 O 1.427969 1.389386 2.234327 2.075457 2.109535 6 7 8 9 6 H 0.000000 7 H 4.039405 0.000000 8 O 2.109529 2.071515 0.000000 9 O 3.296912 2.071499 2.301903 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 1.136970 -0.000018 0.093682 2 6 0 -0.981391 0.665072 0.031478 3 6 0 -0.981402 -0.665048 0.031548 4 1 0 1.534616 -0.000069 1.123533 5 1 0 -1.774728 1.394400 0.071929 6 1 0 -1.774750 -1.394363 0.072053 7 1 0 1.949223 0.000000 -0.638276 8 8 0 0.313767 -1.150952 -0.098122 9 8 0 0.313805 1.150951 -0.098064 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9521072 8.5606975 4.5431117 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148562040163 -0.000033367963 0.177032816665 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 2.148562040163 -0.000033367963 0.177032816665 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 2.148562040163 -0.000033367963 0.177032816665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148562040163 -0.000033367963 0.177032816665 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854559621768 1.256803523450 0.059484103920 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 -1.854559621768 1.256803523450 0.059484103920 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 -1.854559621768 1.256803523450 0.059484103920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854559621768 1.256803523450 0.059484103920 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854581699027 -1.256759320165 0.059616741165 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 -1.854581699027 -1.256759320165 0.059616741165 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 -1.854581699027 -1.256759320165 0.059616741165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854581699027 -1.256759320165 0.059616741165 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.900003356752 -0.000130015094 2.123169372906 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 2.900003356752 -0.000130015094 2.123169372906 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353750084217 2.635034959631 0.135925660647 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 -3.353750084217 2.635034959631 0.135925660647 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353791566266 -2.634963817511 0.136159852137 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 -3.353791566266 -2.634963817511 0.136159852137 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683498143184 0.000000411753 -1.206166796804 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 3.683498143184 0.000000411753 -1.206166796804 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592933410318 -2.174983631603 -0.185422800628 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 0.592933410318 -2.174983631603 -0.185422800628 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 0.592933410318 -2.174983631603 -0.185422800628 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592933410318 -2.174983631603 -0.185422800628 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593006068975 2.174982812763 -0.185313456794 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 0.593006068975 2.174982812763 -0.185313456794 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 0.593006068975 2.174982812763 -0.185313456794 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593006068975 2.174982812763 -0.185313456794 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 177.6646718750 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Dioxone Opt B3LYP.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=7023223. 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) = -267.110479148 A.U. after 1 cycles NFock= 1 Conv=0.63D-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= 5.19D-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 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33772 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11562 0.11924 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19471 0.32418 0.39148 Alpha virt. eigenvalues -- 0.48287 0.51816 0.53321 0.54520 0.58046 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83251 0.86842 0.89891 0.96009 Alpha virt. eigenvalues -- 1.00701 1.03435 1.05748 1.05964 1.15362 Alpha virt. eigenvalues -- 1.21344 1.28715 1.39391 1.44131 1.45427 Alpha virt. eigenvalues -- 1.51820 1.57130 1.68541 1.71640 1.86123 Alpha virt. eigenvalues -- 1.91131 1.93717 1.97946 1.99315 2.06403 Alpha virt. eigenvalues -- 2.14246 2.18739 2.24268 2.26744 2.37797 Alpha virt. eigenvalues -- 2.42051 2.52270 2.55134 2.68950 2.71587 Alpha virt. eigenvalues -- 2.72855 2.86866 2.90455 3.10264 3.91138 Alpha virt. eigenvalues -- 4.02926 4.14598 4.29393 4.33730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00008 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00006 -0.00026 -0.00103 -0.00016 0.00000 4 2PY 0.00041 -0.00009 0.00000 0.00000 0.00001 5 2PZ -0.00002 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00059 -0.00274 -0.01356 0.00268 0.00000 7 3PX 0.00016 0.00074 0.00058 -0.00191 0.00000 8 3PY -0.00117 0.00025 0.00000 0.00000 0.00029 9 3PZ 0.00007 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00004 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00008 0.00037 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00004 0.00000 0.00000 0.00007 14 4XZ 0.00001 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70242 -0.70154 17 2S 0.00021 0.00019 -0.00034 0.03429 -0.03494 18 2PX 0.00033 0.00013 0.00006 0.00078 -0.00077 19 2PY 0.00010 0.00012 0.00015 0.00042 0.00010 20 2PZ -0.00004 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00196 -0.00077 0.00055 -0.00469 0.01146 22 3PX -0.00167 -0.00008 0.00114 -0.00018 -0.00014 23 3PY -0.00025 -0.00046 -0.00080 -0.00011 -0.00280 24 3PZ 0.00017 0.00006 0.00001 -0.00005 -0.00001 25 4XX 0.00013 0.00002 0.00018 -0.00652 0.00617 26 4YY 0.00013 -0.00005 -0.00001 -0.00659 0.00627 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00697 0.00679 28 4XY 0.00006 0.00009 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00000 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 0.70121 0.70275 32 2S -0.00012 0.00026 -0.00034 0.03423 0.03500 33 2PX -0.00025 0.00026 0.00006 0.00078 0.00077 34 2PY 0.00005 -0.00015 -0.00015 -0.00042 0.00010 35 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 36 3S 0.00147 -0.00151 0.00055 -0.00468 -0.01147 37 3PX 0.00149 -0.00076 0.00114 -0.00018 0.00014 38 3PY -0.00004 0.00053 0.00080 0.00012 -0.00280 39 3PZ -0.00013 0.00012 0.00001 -0.00005 0.00001 40 4XX -0.00010 0.00007 0.00018 -0.00651 -0.00618 41 4YY -0.00014 0.00000 -0.00001 -0.00658 -0.00629 42 4ZZ -0.00004 -0.00001 -0.00012 -0.00695 -0.00680 43 4XY 0.00002 -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 0.00003 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00024 0.00017 0.00066 0.00115 -0.00120 50 6 H 1S 0.00004 0.00011 0.00008 -0.00043 -0.00031 51 2S 0.00029 0.00006 0.00066 0.00115 0.00121 52 7 H 1S 0.00004 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00003 0.00013 0.00236 0.00035 0.00000 54 8 O 1S -0.53794 0.83434 -0.00007 0.00004 -0.00005 55 2S -0.01391 0.02173 0.00000 0.00043 0.00011 56 2PX 0.00017 -0.00024 -0.00010 0.00003 0.00003 57 2PY -0.00050 0.00074 0.00001 0.00007 -0.00003 58 2PZ -0.00008 0.00015 -0.00001 0.00004 -0.00001 59 3S -0.00727 0.01066 0.00123 -0.00178 0.00048 60 3PX 0.00023 -0.00016 0.00058 0.00030 0.00074 61 3PY -0.00017 0.00036 -0.00046 -0.00099 -0.00019 62 3PZ -0.00009 0.00003 0.00001 -0.00034 -0.00005 63 4XX 0.00445 -0.00687 -0.00023 -0.00019 -0.00051 64 4YY 0.00443 -0.00693 -0.00054 0.00014 -0.00013 65 4ZZ 0.00444 -0.00680 0.00010 0.00040 0.00020 66 4XY 0.00002 0.00000 -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 0.83433 0.53796 -0.00007 0.00004 0.00005 70 2S 0.02164 0.01405 0.00000 0.00043 -0.00011 71 2PX -0.00026 -0.00015 -0.00010 0.00003 -0.00003 72 2PY -0.00076 -0.00047 -0.00001 -0.00007 -0.00003 73 2PZ 0.00014 0.00010 -0.00001 0.00004 0.00001 74 3S 0.01103 0.00671 0.00123 -0.00178 -0.00048 75 3PX -0.00028 -0.00005 0.00058 0.00030 -0.00073 76 3PY -0.00031 -0.00026 0.00046 0.00099 -0.00019 77 3PZ 0.00010 -0.00001 0.00001 -0.00034 0.00005 78 4XX -0.00689 -0.00442 -0.00023 -0.00019 0.00051 79 4YY -0.00690 -0.00448 -0.00054 0.00014 0.00013 80 4ZZ -0.00685 -0.00436 0.00010 0.00041 -0.00019 81 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 82 4XZ 0.00001 -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 -- -1.10934 -1.01367 -0.76948 -0.65007 -0.61313 1 1 C 1S -0.08252 0.00000 0.11310 -0.12824 0.00000 2 2S 0.15888 0.00000 -0.23779 0.26935 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08639 0.00000 4 2PY 0.00000 0.12692 0.00000 0.00000 -0.21810 5 2PZ -0.01565 0.00000 0.01361 0.02181 -0.00001 6 3S 0.02884 0.00000 -0.16664 0.25459 0.00000 7 3PX 0.01161 0.00000 -0.01385 0.03060 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00604 0.00000 -0.00129 0.01576 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02447 0.00000 0.00000 0.01824 14 4XZ 0.00281 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 0.00689 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06784 -0.09894 17 2S 0.10884 0.08522 0.26496 0.13720 0.20541 18 2PX 0.07564 0.07492 -0.00343 -0.11510 -0.00283 19 2PY -0.00969 0.04793 -0.08112 -0.16434 0.14875 20 2PZ -0.00606 -0.00652 -0.00350 0.01954 -0.00551 21 3S 0.03815 -0.01287 0.17511 0.10886 0.17888 22 3PX -0.00536 -0.03692 -0.01209 -0.03222 -0.02017 23 3PY 0.00230 0.02735 -0.00854 -0.02791 0.03955 24 3PZ 0.00108 0.00274 0.00093 0.00667 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 -0.00198 29 4XZ -0.00171 -0.00201 -0.00111 0.00266 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 0.04450 -0.13164 -0.06784 0.09894 32 2S 0.10884 -0.08522 0.26496 0.13720 -0.20541 33 2PX 0.07564 -0.07492 -0.00343 -0.11509 0.00283 34 2PY 0.00969 0.04793 0.08112 0.16434 0.14875 35 2PZ -0.00606 0.00653 -0.00351 0.01954 0.00551 36 3S 0.03816 0.01287 0.17511 0.10887 -0.17888 37 3PX -0.00535 0.03692 -0.01209 -0.03221 0.02018 38 3PY -0.00230 0.02735 0.00854 0.02791 0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00667 -0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01369 -0.00550 41 4YY -0.00128 0.00834 0.00771 0.00668 0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 43 4XY -0.00253 0.00746 0.00279 0.01215 -0.00198 44 4XZ -0.00171 0.00202 -0.00111 0.00266 0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 46 4 H 1S 0.02494 0.00000 -0.06699 0.11630 0.00000 47 2S -0.00167 0.00000 -0.01242 0.03108 0.00000 48 5 H 1S 0.01197 0.01358 0.07131 0.04545 0.12898 49 2S -0.00529 -0.01473 0.01203 0.01173 0.05316 50 6 H 1S 0.01197 -0.01358 0.07131 0.04545 -0.12898 51 2S -0.00529 0.01473 0.01203 0.01173 -0.05315 52 7 H 1S 0.02422 0.00000 -0.07769 0.11915 0.00000 53 2S 0.00245 0.00000 -0.01670 0.03985 0.00000 54 8 O 1S -0.13024 0.15216 0.02055 0.07081 -0.02781 55 2S 0.28296 -0.33477 -0.04955 -0.16679 0.06555 56 2PX -0.02429 0.03385 -0.15635 0.11048 0.25313 57 2PY 0.08772 -0.06200 -0.03181 0.08971 0.05713 58 2PZ 0.01461 -0.01589 -0.00375 0.01783 0.00516 59 3S 0.28213 -0.35684 -0.05032 -0.21264 0.08218 60 3PX -0.00836 0.02416 -0.07409 0.04203 0.12092 61 3PY 0.05240 -0.03823 -0.01263 0.05059 0.02369 62 3PZ 0.00752 -0.00900 -0.00103 0.00865 0.00153 63 4XX 0.00331 -0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00784 0.00003 -0.00574 0.01011 0.00423 65 4ZZ -0.00903 0.00860 -0.00150 -0.00075 0.00040 66 4XY 0.00045 0.00172 -0.01558 0.00323 0.01033 67 4XZ -0.00036 0.00078 -0.00264 0.00075 0.00300 68 4YZ 0.00307 -0.00234 -0.00086 0.00283 0.00084 69 9 O 1S -0.13024 -0.15216 0.02055 0.07081 0.02781 70 2S 0.28295 0.33477 -0.04954 -0.16679 -0.06556 71 2PX -0.02429 -0.03385 -0.15635 0.11048 -0.25313 72 2PY -0.08772 -0.06200 0.03181 -0.08971 0.05713 73 2PZ 0.01460 0.01588 -0.00375 0.01783 -0.00517 74 3S 0.28214 0.35684 -0.05031 -0.21264 -0.08218 75 3PX -0.00837 -0.02416 -0.07409 0.04203 -0.12092 76 3PY -0.05240 -0.03823 0.01264 -0.05059 0.02370 77 3PZ 0.00752 0.00899 -0.00103 0.00865 -0.00153 78 4XX 0.00331 0.00485 0.00584 -0.00031 0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01011 -0.00423 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 81 4XY -0.00045 0.00172 0.01558 -0.00323 0.01033 82 4XZ -0.00036 -0.00078 -0.00264 0.00074 -0.00300 83 4YZ -0.00307 -0.00233 0.00086 -0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44143 -0.38871 1 1 C 1S -0.01370 -0.00990 0.00000 -0.02616 0.04127 2 2S 0.02986 0.01881 0.00000 0.05365 -0.10339 3 2PX 0.21844 -0.02061 -0.00001 0.31800 0.16309 4 2PY 0.00000 -0.00002 -0.21550 -0.00001 0.00000 5 2PZ 0.00326 0.37799 -0.00003 -0.00296 0.05736 6 3S 0.04732 0.03460 0.00000 0.07003 -0.11123 7 3PX 0.07518 -0.01864 0.00000 0.12323 0.06826 8 3PY 0.00000 -0.00001 -0.09764 0.00000 0.00000 9 3PZ -0.00753 0.16047 -0.00001 -0.00387 0.02490 10 4XX -0.01355 -0.00288 0.00000 0.01455 -0.01271 11 4YY -0.00145 -0.00409 0.00000 -0.03467 0.01136 12 4ZZ 0.01122 0.00717 0.00000 0.02050 0.00410 13 4XY 0.00000 0.00000 0.00968 0.00000 0.00000 14 4XZ -0.00620 0.00362 0.00000 -0.00758 -0.00345 15 4YZ 0.00000 0.00000 0.00376 0.00000 0.00000 16 2 C 1S -0.01229 0.00417 0.04030 -0.00777 -0.01417 17 2S 0.02483 -0.00817 -0.08125 0.02137 0.03046 18 2PX -0.16327 0.04953 0.24132 0.21591 -0.00841 19 2PY 0.22254 0.05591 -0.07567 0.01870 -0.31491 20 2PZ 0.00261 0.09570 -0.02991 -0.06300 0.02055 21 3S 0.05682 -0.00464 -0.12746 0.02076 0.05037 22 3PX -0.04472 0.01743 0.06862 0.07646 -0.01200 23 3PY 0.06616 0.01498 -0.00347 0.00900 -0.07164 24 3PZ -0.00055 0.04523 -0.01250 -0.02777 0.01042 25 4XX -0.00071 0.00463 0.00664 0.00164 -0.02055 26 4YY 0.00331 -0.00114 -0.00508 -0.00219 0.00869 27 4ZZ -0.00007 -0.00139 0.00135 -0.00253 0.00128 28 4XY 0.00464 0.00248 0.02948 0.00815 0.01075 29 4XZ -0.00072 0.00903 -0.00319 -0.00412 0.00240 30 4YZ -0.00019 -0.00243 -0.00325 0.00036 -0.00127 31 3 C 1S -0.01229 0.00416 -0.04031 -0.00778 -0.01417 32 2S 0.02483 -0.00816 0.08125 0.02137 0.03046 33 2PX -0.16328 0.04953 -0.24132 0.21590 -0.00843 34 2PY -0.22254 -0.05591 -0.07566 -0.01871 0.31491 35 2PZ 0.00263 0.09571 0.02995 -0.06301 0.02049 36 3S 0.05682 -0.00461 0.12746 0.02076 0.05036 37 3PX -0.04472 0.01745 -0.06863 0.07646 -0.01200 38 3PY -0.06616 -0.01497 -0.00347 -0.00901 0.07164 39 3PZ -0.00055 0.04523 0.01252 -0.02777 0.01039 40 4XX -0.00071 0.00463 -0.00664 0.00164 -0.02055 41 4YY 0.00331 -0.00114 0.00508 -0.00219 0.00869 42 4ZZ -0.00007 -0.00140 -0.00135 -0.00253 0.00128 43 4XY -0.00464 -0.00248 0.02948 -0.00815 -0.01075 44 4XZ -0.00072 0.00903 0.00320 -0.00412 0.00239 45 4YZ 0.00019 0.00243 -0.00325 -0.00036 0.00127 46 4 H 1S 0.05166 0.18254 -0.00001 0.09996 0.01932 47 2S 0.03905 0.11018 -0.00001 0.07002 0.03690 48 5 H 1S 0.14358 -0.00180 -0.19416 -0.08191 -0.13056 49 2S 0.08828 -0.00015 -0.15461 -0.06774 -0.13739 50 6 H 1S 0.14358 -0.00179 0.19416 -0.08190 -0.13055 51 2S 0.08828 -0.00014 0.15461 -0.06774 -0.13738 52 7 H 1S 0.08940 -0.12562 0.00000 0.17808 -0.00041 53 2S 0.05166 -0.07368 0.00000 0.12815 0.02091 54 8 O 1S -0.03122 0.00689 0.01715 0.02553 -0.04736 55 2S 0.07137 -0.01198 -0.03802 -0.05659 0.09380 56 2PX 0.00968 -0.06510 0.25784 -0.27520 0.11613 57 2PY -0.20382 -0.02943 0.03227 -0.03326 -0.26756 58 2PZ -0.01501 0.22667 0.03558 -0.05313 0.00210 59 3S 0.10315 -0.03686 -0.08370 -0.11272 0.22087 60 3PX 0.01278 -0.03137 0.13217 -0.14914 0.07863 61 3PY -0.11917 -0.02141 0.00917 -0.01326 -0.16499 62 3PZ -0.00684 0.13121 0.01964 -0.03427 0.00419 63 4XX 0.01154 0.00067 0.00278 0.01065 -0.00119 64 4YY -0.01790 -0.00287 0.00193 -0.00277 -0.01973 65 4ZZ 0.00382 0.00646 0.00213 0.00013 -0.00085 66 4XY 0.01117 -0.00179 0.01113 -0.01099 0.00026 67 4XZ 0.00060 -0.00139 0.00128 -0.00074 0.00107 68 4YZ -0.00290 0.01604 0.00145 -0.00362 -0.00070 69 9 O 1S -0.03122 0.00689 -0.01715 0.02553 -0.04736 70 2S 0.07137 -0.01197 0.03802 -0.05659 0.09379 71 2PX 0.00969 -0.06513 -0.25783 -0.27521 0.11612 72 2PY 0.20382 0.02944 0.03227 0.03327 0.26754 73 2PZ -0.01501 0.22666 -0.03560 -0.05315 0.00223 74 3S 0.10315 -0.03684 0.08370 -0.11272 0.22085 75 3PX 0.01279 -0.03139 -0.13217 -0.14914 0.07862 76 3PY 0.11917 0.02141 0.00917 0.01326 0.16498 77 3PZ -0.00684 0.13121 -0.01965 -0.03429 0.00428 78 4XX 0.01153 0.00067 -0.00278 0.01065 -0.00119 79 4YY -0.01790 -0.00287 -0.00193 -0.00277 -0.01973 80 4ZZ 0.00382 0.00646 -0.00213 0.00013 -0.00085 81 4XY -0.01118 0.00179 0.01113 0.01099 -0.00026 82 4XZ 0.00060 -0.00139 -0.00128 -0.00074 0.00107 83 4YZ 0.00290 -0.01604 0.00145 0.00362 0.00069 16 17 18 19 20 O O O O V Eigenvalues -- -0.36714 -0.35246 -0.33772 -0.19592 0.03796 1 1 C 1S 0.00001 -0.00503 0.00001 -0.00287 -0.00001 2 2S -0.00001 0.01098 -0.00001 0.01223 0.00002 3 2PX 0.00001 -0.05640 0.00001 0.00394 0.00000 4 2PY -0.16436 -0.00002 0.09657 -0.00001 -0.09796 5 2PZ -0.00002 0.27992 0.00000 -0.08316 0.00000 6 3S -0.00002 0.02016 -0.00002 -0.00031 0.00006 7 3PX 0.00000 -0.01007 0.00000 0.02622 0.00003 8 3PY -0.01632 -0.00001 -0.01172 -0.00001 -0.16630 9 3PZ 0.00000 0.07007 0.00000 0.04410 0.00000 10 4XX 0.00000 -0.01144 0.00000 0.00327 0.00000 11 4YY 0.00000 -0.00233 0.00000 0.00885 0.00000 12 4ZZ 0.00000 0.01178 0.00000 -0.01443 0.00000 13 4XY 0.02363 0.00000 -0.01146 0.00000 -0.00323 14 4XZ 0.00000 0.02864 0.00000 -0.02160 0.00000 15 4YZ -0.01167 0.00000 -0.02437 0.00000 -0.01690 16 2 C 1S 0.02633 0.00452 -0.01816 -0.00157 -0.00200 17 2S -0.05970 -0.01213 0.04303 0.01030 0.00082 18 2PX -0.10202 -0.05344 0.01855 -0.01727 0.01998 19 2PY -0.00216 -0.01193 -0.00194 -0.01259 -0.00976 20 2PZ -0.05881 -0.26658 -0.10461 -0.31060 0.44027 21 3S -0.09639 -0.01566 0.06835 -0.00150 0.04128 22 3PX 0.00209 -0.02349 -0.03588 -0.02427 0.02668 23 3PY 0.04932 -0.00826 -0.03599 0.00125 -0.02516 24 3PZ -0.04988 -0.15788 -0.07655 -0.22849 0.61430 25 4XX -0.01169 -0.00189 0.00590 0.00247 0.00033 26 4YY 0.01044 -0.00031 -0.00764 0.00156 -0.00254 27 4ZZ 0.00418 0.00204 0.00080 -0.00267 0.00127 28 4XY 0.00026 -0.00051 -0.00692 0.00264 -0.00011 29 4XZ -0.00689 -0.00837 -0.01237 0.01464 -0.00730 30 4YZ -0.00543 0.00815 -0.00788 0.01986 0.02408 31 3 C 1S -0.02633 0.00452 0.01816 -0.00156 0.00202 32 2S 0.05972 -0.01214 -0.04301 0.01029 -0.00083 33 2PX 0.10203 -0.05347 -0.01854 -0.01729 -0.02006 34 2PY -0.00208 0.01190 -0.00187 0.01256 -0.00976 35 2PZ 0.05883 -0.26656 0.10464 -0.31060 -0.44026 36 3S 0.09641 -0.01567 -0.06833 -0.00149 -0.04145 37 3PX -0.00209 -0.02351 0.03588 -0.02424 -0.02683 38 3PY 0.04934 0.00825 -0.03598 -0.00126 -0.02514 39 3PZ 0.04989 -0.15787 0.07657 -0.22849 -0.61428 40 4XX 0.01168 -0.00189 -0.00590 0.00248 -0.00032 41 4YY -0.01044 -0.00031 0.00764 0.00156 0.00255 42 4ZZ -0.00418 0.00204 -0.00080 -0.00267 -0.00128 43 4XY 0.00026 0.00051 -0.00692 -0.00264 -0.00012 44 4XZ 0.00689 -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 0.18232 -0.00001 -0.11643 0.00001 47 2S -0.00001 0.18663 0.00000 -0.21516 -0.00004 48 5 H 1S 0.01532 0.00840 0.01603 -0.00406 0.00258 49 2S 0.02694 0.01090 0.00268 -0.01322 0.00713 50 6 H 1S -0.01535 0.00842 -0.01606 -0.00405 -0.00258 51 2S -0.02698 0.01091 -0.00272 -0.01318 -0.00713 52 7 H 1S 0.00001 -0.16808 0.00000 0.08319 0.00000 53 2S 0.00001 -0.18185 0.00001 0.12345 -0.00005 54 8 O 1S 0.03812 -0.00433 -0.01597 0.00096 0.01293 55 2S -0.07862 0.00597 0.03260 -0.00311 -0.01642 56 2PX -0.07702 0.01722 0.02301 0.01768 -0.02358 57 2PY 0.33244 0.00767 -0.28561 -0.01383 -0.03529 58 2PZ 0.26645 -0.21123 0.34786 0.34486 0.17488 59 3S -0.14257 0.02683 0.04555 0.01219 -0.14171 60 3PX -0.05763 0.00707 0.01733 0.01975 -0.03602 61 3PY 0.21766 0.00849 -0.19574 -0.00309 -0.05437 62 3PZ 0.18410 -0.14054 0.24384 0.28457 0.19516 63 4XX -0.00063 -0.00242 -0.00103 0.00136 0.01001 64 4YY 0.01570 0.00060 -0.01464 -0.00106 0.00208 65 4ZZ 0.00163 -0.00268 0.00717 0.00014 0.00411 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 0.00451 69 9 O 1S -0.03812 -0.00434 0.01596 0.00096 -0.01294 70 2S 0.07864 0.00598 -0.03259 -0.00310 0.01645 71 2PX 0.07707 0.01722 -0.02297 0.01766 0.02352 72 2PY 0.33251 -0.00766 -0.28554 0.01381 -0.03532 73 2PZ -0.26642 -0.21128 -0.34786 0.34486 -0.17488 74 3S 0.14262 0.02684 -0.04551 0.01226 0.14185 75 3PX 0.05766 0.00707 -0.01730 0.01971 0.03593 76 3PY 0.21770 -0.00848 -0.19570 0.00306 -0.05442 77 3PZ -0.18408 -0.14057 -0.24383 0.28458 -0.19516 78 4XX 0.00063 -0.00243 0.00103 0.00136 -0.01001 79 4YY -0.01571 0.00060 0.01464 -0.00107 -0.00208 80 4ZZ -0.00163 -0.00268 -0.00717 0.00013 -0.00412 81 4XY -0.00807 0.00027 0.00434 -0.00080 0.00041 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 -- 0.11562 0.11924 0.13058 0.14114 0.16653 1 1 C 1S -0.00004 -0.10624 -0.04026 -0.03935 0.00025 2 2S 0.00007 0.17979 0.04887 0.05563 -0.00033 3 2PX 0.00010 0.24254 0.19571 -0.10983 0.00119 4 2PY 0.35980 -0.00012 -0.00003 -0.00001 -0.27100 5 2PZ 0.00005 0.04363 0.05571 -0.13695 -0.00275 6 3S 0.00057 1.60502 0.78947 0.39062 -0.00303 7 3PX 0.00028 0.67243 0.57837 -0.37634 0.00390 8 3PY 0.93047 -0.00032 -0.00007 -0.00001 -0.69569 9 3PZ 0.00011 0.13393 0.11492 -0.33828 -0.00714 10 4XX 0.00000 -0.00720 -0.00092 -0.01938 0.00000 11 4YY 0.00000 -0.00703 0.00770 0.00573 0.00005 12 4ZZ -0.00001 -0.01420 -0.01198 0.00741 -0.00001 13 4XY 0.03209 -0.00001 0.00000 0.00000 -0.01393 14 4XZ 0.00000 0.00429 0.00127 -0.00324 0.00008 15 4YZ 0.00033 0.00000 0.00000 0.00000 -0.00257 16 2 C 1S -0.06533 -0.01680 0.00447 -0.07054 -0.07571 17 2S 0.14797 0.06269 0.01850 0.09596 0.14801 18 2PX 0.06186 -0.12121 0.28271 0.07478 -0.19519 19 2PY 0.12525 0.06677 -0.09567 0.16709 0.03252 20 2PZ 0.04519 0.03329 -0.00596 -0.02114 -0.02626 21 3S 0.38939 0.24911 -0.38086 1.18851 0.93957 22 3PX -0.21439 -0.34313 0.60583 0.25770 -0.97627 23 3PY 0.56108 0.11865 -0.19004 0.59556 0.25575 24 3PZ 0.08964 0.03908 -0.03558 -0.04339 -0.00922 25 4XX -0.01752 0.00162 -0.01366 -0.02344 -0.00678 26 4YY -0.00017 0.00030 0.01237 0.00863 -0.01786 27 4ZZ 0.00517 -0.00116 0.00391 0.00933 0.00124 28 4XY 0.00289 0.01406 -0.03019 -0.01227 -0.01553 29 4XZ -0.00069 -0.00404 0.00064 0.00477 0.00405 30 4YZ 0.00173 -0.00290 0.00116 0.00245 -0.00048 31 3 C 1S 0.06532 -0.01685 0.00446 -0.07053 0.07575 32 2S -0.14792 0.06281 0.01851 0.09593 -0.14805 33 2PX -0.06192 -0.12117 0.28272 0.07479 0.19529 34 2PY 0.12522 -0.06685 0.09565 -0.16708 0.03277 35 2PZ -0.04516 0.03339 -0.00601 -0.02122 0.02617 36 3S -0.38929 0.24944 -0.38083 1.18838 -0.94187 37 3PX 0.21420 -0.34333 0.60582 0.25781 0.97640 38 3PY 0.56102 -0.11903 0.19000 -0.59551 0.25746 39 3PZ -0.08965 0.03927 -0.03569 -0.04357 0.00951 40 4XX 0.01752 0.00160 -0.01366 -0.02344 0.00679 41 4YY 0.00018 0.00030 0.01237 0.00863 0.01783 42 4ZZ -0.00517 -0.00116 0.00391 0.00933 -0.00130 43 4XY 0.00288 -0.01406 0.03019 0.01227 -0.01556 44 4XZ 0.00069 -0.00404 0.00064 0.00477 -0.00410 45 4YZ 0.00173 0.00290 -0.00116 -0.00244 -0.00057 46 4 H 1S -0.00002 -0.04041 -0.04954 -0.00588 0.00034 47 2S -0.00047 -1.14536 -0.75117 0.32752 0.00926 48 5 H 1S -0.08691 -0.04334 0.06924 -0.01848 -0.01395 49 2S -0.92244 -0.63505 1.00492 -0.82401 -1.42079 50 6 H 1S 0.08688 -0.04340 0.06924 -0.01847 0.01402 51 2S 0.92211 -0.63576 1.00486 -0.82380 1.42306 52 7 H 1S -0.00002 -0.05061 -0.05457 -0.04541 -0.00038 53 2S -0.00043 -1.24491 -0.76799 -0.30078 -0.00875 54 8 O 1S -0.07072 -0.01411 0.02450 0.07261 0.04047 55 2S 0.12169 0.03940 -0.04716 -0.08982 -0.01705 56 2PX 0.04658 -0.08133 0.14955 0.17261 -0.15652 57 2PY 0.11629 0.03152 -0.05053 -0.11516 -0.02551 58 2PZ 0.07595 -0.01456 -0.02456 -0.00139 -0.04360 59 3S 0.74327 0.16773 -0.26541 -0.97074 -0.72642 60 3PX 0.12328 -0.18484 0.19059 0.35711 -0.15459 61 3PY 0.19282 0.10639 -0.08789 -0.25711 -0.20218 62 3PZ 0.11297 -0.01717 -0.02960 -0.01035 -0.08230 63 4XX -0.03853 0.01515 0.01101 0.02755 0.02320 64 4YY -0.00497 0.00361 0.00588 0.01891 0.02124 65 4ZZ -0.01800 -0.00708 0.00001 0.03821 0.02337 66 4XY 0.00352 0.00424 -0.00452 0.01192 0.00570 67 4XZ 0.00048 0.00151 0.00182 0.00006 0.00094 68 4YZ 0.00336 0.00098 0.00070 -0.00464 -0.00289 69 9 O 1S 0.07071 -0.01416 0.02450 0.07261 -0.04076 70 2S -0.12167 0.03948 -0.04715 -0.08983 0.01735 71 2PX -0.04662 -0.08131 0.14957 0.17264 0.15653 72 2PY 0.11628 -0.03159 0.05051 0.11516 -0.02644 73 2PZ -0.07594 -0.01450 -0.02456 -0.00140 0.04476 74 3S -0.74312 0.16819 -0.26532 -0.97065 0.73066 75 3PX -0.12339 -0.18476 0.19061 0.35714 0.15431 76 3PY 0.19274 -0.10651 0.08786 0.25708 -0.20418 77 3PZ -0.11296 -0.01708 -0.02959 -0.01033 0.08484 78 4XX 0.03854 0.01513 0.01101 0.02755 -0.02325 79 4YY 0.00497 0.00361 0.00588 0.01890 -0.02134 80 4ZZ 0.01799 -0.00709 0.00001 0.03821 -0.02355 81 4XY 0.00352 -0.00424 0.00452 -0.01192 0.00573 82 4XZ -0.00048 0.00151 0.00181 0.00006 -0.00099 83 4YZ 0.00336 -0.00098 -0.00070 0.00464 -0.00275 26 27 28 29 30 V V V V V Eigenvalues -- 0.16678 0.19471 0.32418 0.39148 0.48287 1 1 C 1S 0.04126 -0.13079 0.00000 0.00000 -0.00097 2 2S -0.05493 0.22117 0.00000 0.00001 0.32423 3 2PX 0.19397 -0.25467 -0.00001 0.00001 -0.47798 4 2PY 0.00168 0.00002 -0.07347 0.43094 0.00000 5 2PZ -0.44966 -0.17559 -0.00001 -0.00001 -0.11172 6 3S -0.49850 1.66613 -0.00002 -0.00005 -0.92655 7 3PX 0.63291 -0.93071 -0.00001 0.00003 1.27761 8 3PY 0.00434 0.00007 -0.93016 -0.43041 -0.00002 9 3PZ -1.16603 -0.47787 -0.00005 -0.00002 0.26141 10 4XX 0.00036 -0.00472 0.00000 0.00000 0.03388 11 4YY 0.00751 -0.03237 0.00000 0.00000 -0.04316 12 4ZZ -0.00200 0.03336 0.00000 0.00000 -0.00499 13 4XY 0.00009 0.00000 -0.01158 0.02533 0.00000 14 4XZ 0.01375 -0.01232 0.00000 0.00000 0.00932 15 4YZ 0.00002 0.00000 -0.00961 0.00710 0.00000 16 2 C 1S 0.00381 0.03902 0.00423 0.11513 0.01420 17 2S -0.00318 -0.09545 0.01414 -0.09251 0.25030 18 2PX 0.01076 -0.05140 0.19574 -0.25875 -0.30553 19 2PY -0.01938 -0.13821 0.16776 0.15288 -0.34109 20 2PZ -0.00811 -0.00632 -0.02872 0.03909 0.00422 21 3S -0.18288 -0.46388 -1.24156 -3.34603 -0.08876 22 3PX 0.02129 -0.09406 1.03914 -1.40982 0.45638 23 3PY -0.13625 -0.15683 1.81322 2.40320 0.45842 24 3PZ 0.02469 -0.00390 -0.13852 0.12401 0.01647 25 4XX 0.00133 -0.00071 -0.01575 -0.00263 0.02815 26 4YY -0.00215 0.00200 0.01438 0.03294 0.07847 27 4ZZ -0.00467 -0.00117 0.01060 -0.01511 -0.03009 28 4XY 0.00251 0.01784 0.00566 -0.00295 0.00653 29 4XZ -0.00359 0.00242 0.00471 -0.00505 -0.01173 30 4YZ 0.00785 -0.00173 -0.00079 0.00021 -0.00312 31 3 C 1S 0.00289 0.03902 -0.00423 -0.11513 0.01420 32 2S -0.00138 -0.09545 -0.01415 0.09253 0.25029 33 2PX 0.00837 -0.05139 -0.19574 0.25875 -0.30554 34 2PY 0.01897 0.13821 0.16776 0.15288 0.34109 35 2PZ -0.00842 -0.00629 0.02872 -0.03910 0.00424 36 3S -0.17144 -0.46382 1.24155 3.34604 -0.08884 37 3PX 0.00939 -0.09402 -1.03911 1.40989 0.45636 38 3PY 0.13310 0.15688 1.81326 2.40315 -0.45851 39 3PZ 0.02461 -0.00386 0.13841 -0.12434 0.01650 40 4XX 0.00124 -0.00071 0.01575 0.00264 0.02815 41 4YY -0.00237 0.00200 -0.01439 -0.03293 0.07847 42 4ZZ -0.00465 -0.00117 -0.01060 0.01511 -0.03009 43 4XY -0.00232 -0.01784 0.00565 -0.00295 -0.00652 44 4XZ -0.00354 0.00242 -0.00472 0.00506 -0.01174 45 4YZ -0.00784 0.00173 -0.00079 0.00022 0.00311 46 4 H 1S 0.05504 0.05059 0.00000 -0.00002 -0.07112 47 2S 1.52201 0.09601 0.00003 0.00003 -0.08481 48 5 H 1S 0.00603 -0.04759 -0.06640 0.12520 0.17601 49 2S 0.18950 0.34532 -0.12000 -1.25352 -0.00228 50 6 H 1S 0.00587 -0.04759 0.06639 -0.12519 0.17602 51 2S 0.17216 0.34535 0.12001 1.25352 -0.00232 52 7 H 1S -0.06184 0.04901 0.00000 0.00001 -0.05554 53 2S -1.42874 -0.50632 -0.00001 -0.00003 -0.13392 54 8 O 1S -0.02264 0.04052 -0.02880 0.03848 -0.01635 55 2S 0.02431 -0.04311 0.05433 -0.02052 -0.01709 56 2PX 0.00418 -0.22332 -0.27431 0.20764 -0.11894 57 2PY 0.07493 -0.24322 -0.07964 -0.00207 -0.04352 58 2PZ 0.09602 0.01804 -0.01151 0.00884 -0.02818 59 3S 0.34011 -0.61768 0.41251 -0.96237 0.42812 60 3PX -0.01630 -0.39999 -0.70930 0.35143 0.06553 61 3PY 0.16174 -0.51037 -0.16384 -0.36269 0.35265 62 3PZ 0.21063 0.01819 -0.00684 -0.04891 0.00752 63 4XX -0.00457 0.00334 0.00263 0.01162 -0.05195 64 4YY -0.00784 0.01711 -0.01598 -0.00418 0.05941 65 4ZZ -0.01379 0.02669 -0.00519 0.03533 -0.04811 66 4XY -0.00238 0.01047 -0.02303 -0.04141 0.04191 67 4XZ -0.00403 -0.00340 0.00007 -0.00641 0.01002 68 4YZ -0.01076 -0.00273 -0.00048 -0.00678 0.00606 69 9 O 1S -0.02214 0.04052 0.02881 -0.03848 -0.01635 70 2S 0.02410 -0.04311 -0.05434 0.02053 -0.01709 71 2PX 0.00225 -0.22332 0.27431 -0.20764 -0.11892 72 2PY -0.07461 0.24323 -0.07964 -0.00207 0.04352 73 2PZ 0.09548 0.01804 0.01155 -0.00887 -0.02816 74 3S 0.33114 -0.61771 -0.41249 0.96238 0.42810 75 3PX -0.01823 -0.40000 0.70929 -0.35141 0.06553 76 3PY -0.15924 0.51039 -0.16385 -0.36271 -0.35264 77 3PZ 0.20960 0.01820 0.00692 0.04889 0.00751 78 4XX -0.00428 0.00334 -0.00263 -0.01162 -0.05195 79 4YY -0.00758 0.01711 0.01598 0.00419 0.05941 80 4ZZ -0.01350 0.02669 0.00519 -0.03533 -0.04811 81 4XY 0.00231 -0.01047 -0.02303 -0.04141 -0.04190 82 4XZ -0.00401 -0.00341 -0.00007 0.00640 0.01001 83 4YZ 0.01079 0.00273 -0.00048 -0.00678 -0.00606 31 32 33 34 35 V V V V V Eigenvalues -- 0.51816 0.53321 0.54520 0.58046 0.60432 1 1 C 1S -0.01485 -0.02616 0.00000 0.01094 0.00000 2 2S 0.22121 0.25649 -0.00002 -0.00130 0.00000 3 2PX -0.31660 -0.59949 0.00002 -0.07815 -0.00006 4 2PY -0.00002 0.00000 -0.85089 0.00000 0.10047 5 2PZ -0.27404 -0.05560 -0.00006 -0.10012 0.00009 6 3S -0.39361 -0.45149 0.00002 -0.04805 0.00002 7 3PX 0.72920 1.26099 -0.00003 0.67265 0.00019 8 3PY 0.00002 0.00001 1.46745 -0.00003 -0.20976 9 3PZ 0.66252 0.01362 0.00008 0.40295 -0.00022 10 4XX 0.01559 -0.00237 0.00000 0.04565 0.00000 11 4YY -0.01948 -0.04067 0.00000 0.02143 0.00000 12 4ZZ -0.01610 -0.00791 0.00000 -0.05207 0.00000 13 4XY 0.00000 0.00000 -0.07762 0.00000 -0.03487 14 4XZ -0.03633 0.02865 -0.00001 -0.00019 0.00002 15 4YZ 0.00000 0.00000 -0.01460 0.00000 0.01796 16 2 C 1S -0.02060 -0.03067 0.06290 -0.01918 -0.04425 17 2S -0.06095 0.02923 -0.11623 -0.65842 -0.27234 18 2PX 0.11516 0.23939 -0.15075 -0.21680 -0.50562 19 2PY 0.15369 0.22711 0.09130 -0.05481 -0.48543 20 2PZ -0.54554 0.37107 -0.09322 0.11119 0.05921 21 3S -0.02526 -0.23381 -1.51113 1.15460 1.36245 22 3PX -0.07769 -0.17772 -0.36478 0.53287 1.37038 23 3PY -0.29141 -0.47946 1.17608 0.21477 0.03801 24 3PZ 0.52379 -0.32846 0.17712 -0.13677 -0.15272 25 4XX -0.03444 -0.03567 0.02619 -0.04379 0.04730 26 4YY -0.01514 -0.00404 0.01415 -0.07640 -0.11088 27 4ZZ 0.01130 0.00834 -0.02379 0.01100 0.01625 28 4XY -0.01214 -0.02408 -0.02201 0.09974 0.01205 29 4XZ -0.00896 0.01137 -0.00406 0.00630 -0.00486 30 4YZ 0.02815 -0.02391 0.00064 -0.01790 -0.00127 31 3 C 1S -0.02060 -0.03068 -0.06290 -0.01918 0.04424 32 2S -0.06096 0.02921 0.11622 -0.65846 0.27224 33 2PX 0.11515 0.23937 0.15073 -0.21687 0.50559 34 2PY -0.15371 -0.22708 0.09131 0.05488 -0.48545 35 2PZ -0.54550 0.37113 0.09327 0.11113 -0.05925 36 3S -0.02524 -0.23354 1.51117 1.15471 -1.36228 37 3PX -0.07768 -0.17750 0.36483 0.53303 -1.37029 38 3PY 0.29144 0.47955 1.17604 -0.21486 0.03804 39 3PZ 0.52374 -0.32853 -0.17734 -0.13673 0.15288 40 4XX -0.03444 -0.03566 -0.02618 -0.04379 -0.04731 41 4YY -0.01516 -0.00404 -0.01415 -0.07640 0.11087 42 4ZZ 0.01131 0.00833 0.02379 0.01100 -0.01625 43 4XY 0.01214 0.02408 -0.02201 -0.09974 0.01203 44 4XZ -0.00896 0.01137 0.00407 0.00631 0.00486 45 4YZ -0.02815 0.02391 0.00065 0.01791 -0.00130 46 4 H 1S -0.23088 -0.02395 -0.00001 -0.28542 0.00003 47 2S -0.21877 -0.08251 0.00001 -0.18760 0.00003 48 5 H 1S -0.09395 -0.09958 0.14679 -0.39210 -0.23109 49 2S 0.11874 0.20897 -0.59492 0.22602 0.35108 50 6 H 1S -0.09398 -0.09959 -0.14677 -0.39211 0.23099 51 2S 0.11876 0.20905 0.59492 0.22603 -0.35100 52 7 H 1S 0.04928 -0.21249 0.00001 -0.06360 -0.00010 53 2S -0.01933 -0.20794 0.00001 -0.14380 -0.00009 54 8 O 1S 0.00198 0.00462 0.01107 0.01138 -0.00718 55 2S -0.12851 -0.22898 -0.12038 -0.01247 0.00923 56 2PX 0.03275 0.02958 0.02646 -0.07715 0.14174 57 2PY -0.13225 -0.22646 -0.27671 0.22066 -0.12927 58 2PZ -0.12668 0.01858 -0.02016 -0.01357 -0.01040 59 3S 0.55023 0.85058 0.44017 -0.36651 0.67842 60 3PX -0.02489 -0.08494 0.29624 0.26722 -0.30250 61 3PY 0.16199 0.22600 0.01630 -0.12015 0.15573 62 3PZ -0.11694 0.09317 0.05554 -0.05465 0.02192 63 4XX 0.00248 -0.01887 0.03049 -0.05199 0.10970 64 4YY 0.00175 -0.00519 -0.00726 -0.00682 -0.01506 65 4ZZ -0.06643 -0.10198 -0.04603 0.03602 -0.03967 66 4XY 0.00628 0.00982 0.06231 0.04373 -0.04111 67 4XZ 0.01846 -0.01505 0.00838 0.01492 -0.01820 68 4YZ 0.00181 0.01259 0.02274 -0.00160 -0.00042 69 9 O 1S 0.00198 0.00462 -0.01107 0.01138 0.00718 70 2S -0.12850 -0.22898 0.12041 -0.01248 -0.00928 71 2PX 0.03275 0.02960 -0.02647 -0.07714 -0.14177 72 2PY 0.13223 0.22647 -0.27674 -0.22063 -0.12929 73 2PZ -0.12667 0.01860 0.02014 -0.01360 0.01045 74 3S 0.55017 0.85070 -0.44029 -0.36638 -0.67836 75 3PX -0.02490 -0.08502 -0.29621 0.26720 0.30253 76 3PY -0.16198 -0.22603 0.01634 0.12012 0.15573 77 3PZ -0.11696 0.09314 -0.05554 -0.05460 -0.02186 78 4XX 0.00247 -0.01886 -0.03049 -0.05198 -0.10972 79 4YY 0.00175 -0.00519 0.00726 -0.00682 0.01505 80 4ZZ -0.06642 -0.10199 0.04604 0.03602 0.03966 81 4XY -0.00627 -0.00981 0.06231 -0.04372 -0.04111 82 4XZ 0.01846 -0.01505 -0.00838 0.01490 0.01818 83 4YZ -0.00180 -0.01258 0.02274 0.00159 -0.00041 36 37 38 39 40 V V V V V Eigenvalues -- 0.62294 0.66866 0.72948 0.80966 0.82784 1 1 C 1S 0.00000 0.01115 0.01750 -0.06132 -0.00007 2 2S 0.00002 -0.02837 0.34292 -0.08856 0.00034 3 2PX -0.00002 0.16110 0.05712 0.30734 0.00015 4 2PY -0.11708 0.00004 0.00001 0.00003 -0.03727 5 2PZ 0.00001 -0.56693 -0.37632 -0.59704 0.00064 6 3S -0.00003 -0.02900 -0.68138 0.39514 -0.00051 7 3PX 0.00004 -0.50418 -0.93893 -0.66271 -0.00063 8 3PY 0.20598 -0.00014 -0.00001 -0.00008 0.12231 9 3PZ -0.00003 1.61654 0.82708 1.29811 -0.00133 10 4XX -0.00001 0.05982 -0.06716 -0.07994 -0.00003 11 4YY 0.00000 -0.03236 0.09168 0.02648 0.00012 12 4ZZ 0.00000 -0.02134 0.05833 -0.02266 -0.00012 13 4XY -0.00956 0.00000 0.00000 -0.00001 0.02555 14 4XZ 0.00000 -0.09850 0.01799 0.10297 -0.00014 15 4YZ -0.00101 0.00000 0.00000 0.00001 -0.01010 16 2 C 1S 0.00898 0.01011 0.00146 0.02338 0.00637 17 2S -0.01097 -0.05459 0.27343 0.07601 -0.02405 18 2PX 0.04137 -0.03527 0.32291 0.09903 0.53882 19 2PY 0.04504 0.05287 -0.25765 -0.03129 -0.66499 20 2PZ 0.74420 0.24692 0.04112 -0.00726 -0.01380 21 3S -0.07538 -0.08040 0.22088 -0.07427 -2.15338 22 3PX -0.05922 0.04267 -0.84513 -0.17951 -2.65910 23 3PY 0.02204 -0.16782 0.91103 0.03370 3.01428 24 3PZ -1.24888 -0.34739 -0.06383 -0.04321 0.13776 25 4XX 0.01181 0.02475 -0.05869 0.07989 0.01624 26 4YY 0.01144 -0.01505 0.05986 0.00323 -0.14543 27 4ZZ -0.01000 -0.00408 -0.00007 -0.03175 0.01303 28 4XY -0.00156 -0.05383 0.04048 0.00286 -0.02275 29 4XZ 0.02087 0.04107 0.02547 0.01957 0.00101 30 4YZ 0.01600 -0.04740 -0.01794 -0.01477 0.00239 31 3 C 1S -0.00898 0.01014 0.00146 0.02339 -0.00634 32 2S 0.01104 -0.05461 0.27339 0.07600 0.02486 33 2PX -0.04134 -0.03518 0.32290 0.09917 -0.53835 34 2PY 0.04500 -0.05313 0.25755 0.03146 -0.66482 35 2PZ -0.74422 0.24685 0.04113 -0.00727 0.01391 36 3S 0.07527 -0.08036 0.22113 -0.07489 2.15255 37 3PX 0.05910 0.04263 -0.84492 -0.18024 2.65814 38 3PY 0.02211 0.16821 -0.91072 -0.03454 3.01384 39 3PZ 1.24890 -0.34730 -0.06383 -0.04315 -0.13820 40 4XX -0.01182 0.02475 -0.05869 0.07989 -0.01612 41 4YY -0.01143 -0.01497 0.05989 0.00319 0.14553 42 4ZZ 0.01000 -0.00412 -0.00008 -0.03175 -0.01311 43 4XY -0.00155 0.05385 -0.04047 -0.00285 -0.02280 44 4XZ -0.02086 0.04107 0.02547 0.01956 -0.00102 45 4YZ 0.01600 0.04740 0.01793 0.01477 0.00241 46 4 H 1S 0.00000 -0.24704 0.33527 -0.04680 -0.00106 47 2S 0.00001 -0.50354 -0.29398 -0.87213 0.00195 48 5 H 1S 0.04110 0.21508 -0.31652 0.16917 0.22088 49 2S -0.03413 -0.08238 -0.53748 -0.21398 -2.23592 50 6 H 1S -0.04110 0.21526 -0.31647 0.16924 -0.22087 51 2S 0.03409 -0.08236 -0.53735 -0.21460 2.23551 52 7 H 1S -0.00002 0.47300 0.07993 -0.83197 -0.00005 53 2S -0.00001 0.47206 1.06095 1.41395 -0.00035 54 8 O 1S 0.00042 -0.00514 -0.00049 0.00623 0.00633 55 2S -0.01620 0.10107 0.09072 -0.21541 0.08071 56 2PX 0.00939 0.03348 0.17488 -0.27833 -0.03174 57 2PY -0.04048 -0.07260 0.12726 0.09475 0.03200 58 2PZ -0.07222 -0.21122 -0.08987 0.01736 -0.00624 59 3S 0.10390 -0.14736 0.04058 0.21558 -0.82384 60 3PX 0.00233 0.01775 -0.13210 0.26394 0.19756 61 3PY 0.02710 0.00347 0.11242 -0.19185 -0.29148 62 3PZ -0.10511 -0.04312 -0.01469 -0.16361 -0.02547 63 4XX 0.01001 0.00788 0.09922 -0.04568 0.01814 64 4YY 0.00123 0.04261 0.00217 -0.09108 -0.02501 65 4ZZ -0.01236 0.03643 -0.01135 -0.06894 0.05120 66 4XY 0.00391 -0.01503 0.03753 -0.00393 0.06510 67 4XZ 0.03174 0.00068 -0.02097 -0.02358 0.00446 68 4YZ -0.02952 0.02707 0.00166 -0.02836 -0.00610 69 9 O 1S -0.00042 -0.00514 -0.00049 0.00623 -0.00632 70 2S 0.01617 0.10099 0.09069 -0.21541 -0.08123 71 2PX -0.00938 0.03349 0.17490 -0.27832 0.03132 72 2PY -0.04043 0.07260 -0.12727 -0.09474 0.03166 73 2PZ 0.07222 -0.21123 -0.08981 0.01733 0.00577 74 3S -0.10369 -0.14724 0.04071 0.21541 0.82473 75 3PX -0.00240 0.01780 -0.13214 0.26399 -0.19732 76 3PY 0.02704 -0.00350 -0.11243 0.19192 -0.29106 77 3PZ 0.10513 -0.04310 -0.01473 -0.16358 0.02608 78 4XX -0.00999 0.00784 0.09921 -0.04568 -0.01816 79 4YY -0.00123 0.04260 0.00216 -0.09110 0.02473 80 4ZZ 0.01234 0.03641 -0.01137 -0.06893 -0.05136 81 4XY 0.00392 0.01503 -0.03753 0.00392 0.06510 82 4XZ -0.03175 0.00067 -0.02096 -0.02358 -0.00441 83 4YZ -0.02952 -0.02708 -0.00166 0.02836 -0.00622 41 42 43 44 45 V V V V V Eigenvalues -- 0.83251 0.86842 0.89891 0.96009 1.00701 1 1 C 1S -0.04748 -0.00783 -0.00226 0.00000 0.00000 2 2S 0.30462 -0.04231 -1.18796 -0.00001 -0.00003 3 2PX 0.10146 -0.05363 -0.52536 -0.00003 0.00000 4 2PY 0.00001 0.00000 0.00001 -0.15597 -0.20356 5 2PZ 0.53317 0.11406 -0.05684 0.00001 0.00001 6 3S -0.49025 -0.03267 3.12824 0.00008 0.00001 7 3PX -0.52134 0.26680 0.40048 0.00001 0.00009 8 3PY -0.00008 -0.00001 0.00000 0.45362 0.75090 9 3PZ -1.02591 -0.16535 -0.00742 -0.00003 -0.00007 10 4XX -0.00963 0.04724 -0.02262 -0.00001 0.00000 11 4YY 0.09515 -0.04509 -0.07209 0.00000 -0.00001 12 4ZZ -0.09129 -0.03439 0.00476 0.00001 0.00000 13 4XY -0.00003 0.00000 0.00000 0.01198 0.02774 14 4XZ -0.12760 0.01425 -0.03915 0.00000 0.00001 15 4YZ 0.00003 0.00000 0.00000 0.09395 -0.05538 16 2 C 1S 0.01306 0.01289 0.01299 -0.00855 -0.01373 17 2S 0.29182 -0.79426 0.15674 0.00109 -0.56211 18 2PX 0.20502 0.37643 0.14083 -0.05623 0.03254 19 2PY -0.08161 -0.39449 -0.02140 -0.05347 0.09187 20 2PZ 0.04660 -0.02545 -0.02129 0.07350 -0.00347 21 3S -0.24128 1.86033 -0.17505 -0.81857 0.57926 22 3PX -0.45579 -0.89786 -0.25961 -0.46812 -1.55698 23 3PY 0.21941 1.04912 -0.00524 0.61551 0.58570 24 3PZ -0.06549 0.08342 0.00713 -0.36827 0.25451 25 4XX 0.03539 -0.01495 0.08193 -0.07606 -0.15199 26 4YY 0.04107 -0.03561 0.01172 -0.01955 -0.01267 27 4ZZ -0.03326 -0.06261 -0.03908 0.03141 0.02520 28 4XY 0.01479 -0.12524 -0.00834 -0.00145 0.06458 29 4XZ -0.00540 -0.01697 0.00239 0.00910 0.00823 30 4YZ -0.01498 0.01567 -0.00427 -0.00999 0.00165 31 3 C 1S 0.01308 0.01289 0.01299 0.00855 0.01373 32 2S 0.29169 -0.79422 0.15673 -0.00104 0.56202 33 2PX 0.20639 0.37637 0.14084 0.05626 -0.03256 34 2PY 0.08325 0.39442 0.02142 -0.05345 0.09187 35 2PZ 0.04657 -0.02546 -0.02131 -0.07352 0.00341 36 3S -0.24622 1.86030 -0.17503 0.81861 -0.57912 37 3PX -0.46225 -0.89773 -0.25958 0.46807 1.55705 38 3PY -0.22670 -1.04890 0.00520 0.61541 0.58566 39 3PZ -0.06515 0.08346 0.00719 0.36823 -0.25454 40 4XX 0.03543 -0.01495 0.08194 0.07606 0.15199 41 4YY 0.04072 -0.03561 0.01172 0.01956 0.01266 42 4ZZ -0.03324 -0.06260 -0.03908 -0.03141 -0.02519 43 4XY -0.01473 0.12523 0.00835 -0.00146 0.06458 44 4XZ -0.00540 -0.01697 0.00238 -0.00911 -0.00822 45 4YZ 0.01496 -0.01567 0.00426 -0.00998 0.00165 46 4 H 1S -0.85507 -0.03862 0.32495 0.00002 0.00002 47 2S 1.60185 0.10449 -1.05091 0.00001 0.00001 48 5 H 1S 0.00094 0.37919 0.04413 -0.14740 -0.51494 49 2S -0.24075 -1.74006 -0.16183 -0.17244 -0.69382 50 6 H 1S 0.00159 0.37910 0.04417 0.14739 0.51495 51 2S -0.24632 -1.73983 -0.16188 0.17238 0.69381 52 7 H 1S 0.07578 0.00110 0.46103 0.00001 -0.00004 53 2S -0.31193 -0.19583 -1.33321 -0.00004 -0.00006 54 8 O 1S 0.00505 -0.01258 0.00274 0.00364 0.00779 55 2S -0.18289 -0.04628 -0.23882 -0.24137 -0.26707 56 2PX -0.12685 0.01016 -0.09154 -0.17234 -0.15131 57 2PY 0.12025 -0.08267 0.30964 0.14440 0.18788 58 2PZ -0.20024 0.05204 -0.05667 0.57103 -0.27457 59 3S 0.34532 0.24971 0.15858 0.33807 0.23503 60 3PX 0.06018 -0.00527 -0.03995 0.40453 0.52451 61 3PY -0.13026 0.36934 -0.51198 -0.30785 -0.43837 62 3PZ 0.27401 -0.02769 0.03239 -0.74129 0.35366 63 4XX -0.00386 -0.06653 -0.09798 -0.09002 -0.12819 64 4YY -0.09721 0.04623 -0.07672 -0.05846 -0.01112 65 4ZZ -0.05783 -0.02472 -0.08009 -0.08665 -0.09121 66 4XY 0.00034 -0.02512 -0.06141 -0.00177 -0.05100 67 4XZ 0.02846 0.00955 -0.01131 -0.04312 0.02046 68 4YZ 0.05017 0.00078 0.00506 0.01310 0.00966 69 9 O 1S 0.00506 -0.01258 0.00274 -0.00364 -0.00779 70 2S -0.18271 -0.04628 -0.23883 0.24142 0.26710 71 2PX -0.12690 0.01015 -0.09154 0.17237 0.15130 72 2PY -0.12033 0.08267 -0.30964 0.14442 0.18791 73 2PZ -0.20024 0.05203 -0.05666 -0.57099 0.27458 74 3S 0.34338 0.24971 0.15861 -0.33817 -0.23510 75 3PX 0.06059 -0.00524 -0.03997 -0.40458 -0.52447 76 3PY 0.13095 -0.36934 0.51199 -0.30787 -0.43842 77 3PZ 0.27395 -0.02768 0.03240 0.74122 -0.35370 78 4XX -0.00382 -0.06653 -0.09797 0.09005 0.12818 79 4YY -0.09728 0.04623 -0.07673 0.05846 0.01113 80 4ZZ -0.05771 -0.02472 -0.08010 0.08667 0.09123 81 4XY -0.00050 0.02513 0.06141 -0.00178 -0.05100 82 4XZ 0.02848 0.00954 -0.01130 0.04312 -0.02048 83 4YZ -0.05016 -0.00078 -0.00506 0.01309 0.00965 46 47 48 49 50 V V V V V Eigenvalues -- 1.03435 1.05748 1.05964 1.15362 1.21344 1 1 C 1S -0.00001 0.02085 -0.00011 -0.04282 -0.09071 2 2S -0.00011 0.38844 -0.00209 -0.67205 -1.41089 3 2PX 0.00001 0.00088 0.00001 -0.13713 0.16136 4 2PY 0.10855 -0.00059 -0.11980 0.00001 0.00002 5 2PZ 0.00004 -0.13385 0.00068 -0.04424 -0.06246 6 3S 0.00008 -0.45325 0.00245 1.22811 3.71683 7 3PX 0.00007 -0.37836 0.00191 0.01291 -0.25594 8 3PY -0.67693 -0.00092 -0.09584 -0.00016 0.00005 9 3PZ -0.00034 0.91733 -0.00474 0.51006 0.33917 10 4XX -0.00004 0.10970 -0.00059 -0.29473 -0.01538 11 4YY -0.00004 0.09067 -0.00048 0.04280 -0.03736 12 4ZZ 0.00004 -0.08427 0.00045 0.07015 -0.08681 13 4XY -0.02127 0.00060 0.11224 0.00002 -0.00003 14 4XZ 0.00005 -0.09282 0.00049 -0.18131 0.01871 15 4YZ 0.07673 0.00026 0.04031 0.00002 0.00005 16 2 C 1S -0.02453 0.00438 -0.00707 0.00764 0.01487 17 2S -1.33053 0.16176 -0.04049 -0.00089 0.27919 18 2PX 0.18356 0.05002 -0.17411 0.11270 -0.11414 19 2PY 0.23655 0.03183 -0.17287 -0.09235 -0.11108 20 2PZ -0.01722 0.00181 -0.00417 -0.00335 0.00301 21 3S 6.01954 -0.42330 0.52620 0.79874 -0.97026 22 3PX 0.70611 -0.08280 2.18952 0.05648 -0.85435 23 3PY -2.65713 -0.22306 -0.15952 0.65275 0.23446 24 3PZ -0.13191 0.13036 -0.07701 -0.00104 0.06410 25 4XX -0.07376 0.01578 0.00758 -0.02604 -0.03813 26 4YY 0.04313 0.01311 -0.00014 -0.00063 0.08586 27 4ZZ -0.06349 -0.01236 0.00081 0.03733 -0.08090 28 4XY -0.00832 -0.03358 -0.04431 0.12550 -0.06277 29 4XZ 0.00829 -0.06530 0.00794 -0.01566 0.03507 30 4YZ -0.00367 -0.10632 0.00410 -0.08919 -0.04024 31 3 C 1S 0.02452 0.00448 0.00702 0.00764 0.01487 32 2S 1.33044 0.16353 0.03883 -0.00075 0.27919 33 2PX -0.18359 0.05169 0.17358 0.11269 -0.11414 34 2PY 0.23657 -0.03343 -0.17252 0.09239 0.11108 35 2PZ 0.01724 0.00186 0.00419 -0.00333 0.00301 36 3S -6.01933 -0.43503 -0.52175 0.79799 -0.97029 37 3PX -0.70613 -0.10651 -2.18858 0.05637 -0.85417 38 3PY -2.65726 0.21870 -0.16184 -0.65311 -0.23466 39 3PZ 0.13205 0.13130 0.07566 -0.00115 0.06412 40 4XX 0.07374 0.01576 -0.00775 -0.02605 -0.03811 41 4YY -0.04313 0.01309 0.00001 -0.00062 0.08587 42 4ZZ 0.06350 -0.01232 -0.00068 0.03733 -0.08092 43 4XY -0.00835 0.03311 -0.04467 -0.12549 0.06276 44 4XZ -0.00827 -0.06538 -0.00727 -0.01565 0.03514 45 4YZ -0.00373 0.10635 0.00302 0.08920 0.04021 46 4 H 1S 0.00007 -0.18666 0.00096 -0.09760 -0.44326 47 2S 0.00000 0.01024 -0.00009 -0.49127 -0.69630 48 5 H 1S 0.24623 0.05933 0.52117 -0.06633 -0.18531 49 2S -0.06850 0.07562 0.51962 -0.25852 -0.19428 50 6 H 1S -0.24628 0.05365 -0.52179 -0.06632 -0.18533 51 2S 0.06847 0.07021 -0.52039 -0.25856 -0.19428 52 7 H 1S -0.00006 0.19086 -0.00099 0.15725 -0.32378 53 2S -0.00008 0.44157 -0.00228 -0.33242 -0.38489 54 8 O 1S 0.00358 -0.00191 -0.01060 0.02675 -0.01796 55 2S 0.26511 -0.14284 -0.21992 0.38771 -0.31839 56 2PX 0.11393 0.10269 0.03795 -0.29367 0.35553 57 2PY -0.03194 0.16786 0.45044 -0.26939 -0.17652 58 2PZ 0.12667 0.52941 -0.12095 0.17285 0.03217 59 3S -0.04421 0.41462 1.22925 -1.22382 0.61300 60 3PX -0.55018 -0.21140 -0.45491 0.67776 -1.19337 61 3PY 0.24167 -0.28876 -0.59853 0.40208 0.26059 62 3PZ -0.15768 -0.87350 0.20083 -0.36791 -0.10429 63 4XX 0.15769 -0.04381 -0.03363 0.24614 -0.11454 64 4YY 0.11784 -0.02568 -0.00610 -0.06346 -0.14579 65 4ZZ -0.02216 -0.07536 -0.17336 0.19450 0.01182 66 4XY -0.03210 -0.00605 -0.00601 0.03317 -0.00172 67 4XZ -0.03120 0.07096 -0.00493 0.04449 -0.00209 68 4YZ -0.00976 0.09675 -0.01092 0.05268 -0.01726 69 9 O 1S -0.00358 -0.00180 0.01062 0.02674 -0.01797 70 2S -0.26504 -0.14075 0.22139 0.38760 -0.31846 71 2PX -0.11400 0.10208 -0.03902 -0.29374 0.35562 72 2PY -0.03183 -0.16312 0.45219 0.26938 0.17648 73 2PZ -0.12727 0.53056 0.11531 0.17286 0.03221 74 3S 0.04403 0.40169 -1.23353 -1.22360 0.61319 75 3PX 0.55030 -0.20588 0.45711 0.67797 -1.19364 76 3PY 0.24146 0.28264 -0.60155 -0.40208 -0.26048 77 3PZ 0.15862 -0.87545 -0.19149 -0.36789 -0.10438 78 4XX -0.15767 -0.04361 0.03409 0.24609 -0.11457 79 4YY -0.11782 -0.02572 0.00636 -0.06349 -0.14580 80 4ZZ 0.02220 -0.07350 0.17414 0.19448 0.01181 81 4XY -0.03210 0.00595 -0.00607 -0.03317 0.00172 82 4XZ 0.03115 0.07105 0.00419 0.04450 -0.00202 83 4YZ -0.00966 -0.09687 -0.00989 -0.05269 0.01723 51 52 53 54 55 V V V V V Eigenvalues -- 1.28715 1.39391 1.44131 1.45427 1.51820 1 1 C 1S 0.00001 -0.00458 -0.00993 0.00001 -0.02089 2 2S 0.00018 0.01345 -0.15599 0.00015 -0.26964 3 2PX -0.00001 -0.03167 -0.15673 0.00007 -0.27277 4 2PY 0.16446 -0.00004 -0.00002 -0.08136 -0.00001 5 2PZ 0.00000 0.03369 0.12541 0.00000 -0.06661 6 3S -0.00052 0.16563 1.40376 -0.00086 2.35064 7 3PX 0.00004 0.05710 0.00029 0.00003 -0.07381 8 3PY 1.07945 -0.00022 -0.00005 -0.55891 -0.00008 9 3PZ 0.00012 0.08578 -0.97571 0.00007 -0.16158 10 4XX 0.00001 0.14810 -0.00837 0.00010 -0.31772 11 4YY -0.00002 -0.08031 0.09325 -0.00013 0.34627 12 4ZZ 0.00002 -0.05339 -0.04933 0.00003 0.00950 13 4XY -0.21516 0.00003 0.00000 0.00313 -0.00001 14 4XZ -0.00002 -0.08756 0.07056 0.00002 -0.05428 15 4YZ 0.24412 -0.00001 0.00012 0.50014 0.00017 16 2 C 1S -0.01143 -0.00033 -0.00409 0.01257 0.00044 17 2S 0.04323 0.01795 -0.12417 0.07570 -0.14068 18 2PX -0.03321 0.04252 0.01097 0.06101 0.04267 19 2PY -0.05155 -0.00896 0.06031 0.07697 0.10018 20 2PZ 0.01599 -0.03519 -0.17010 0.04434 0.06148 21 3S -0.14331 0.20134 -0.07177 -0.51405 -0.73838 22 3PX -0.32397 0.03049 0.29068 0.02316 0.33289 23 3PY -1.14490 0.12923 -0.43014 1.13344 -1.03111 24 3PZ 0.26157 0.06448 0.02037 0.08133 -0.01970 25 4XX -0.08964 0.07939 -0.03081 0.03035 -0.19437 26 4YY 0.01246 -0.00028 -0.00696 -0.02625 0.03087 27 4ZZ 0.02560 -0.07039 0.02330 0.02176 0.10640 28 4XY -0.08638 0.04106 -0.01453 0.01905 0.10382 29 4XZ -0.05964 0.40710 0.23840 -0.21254 -0.01810 30 4YZ -0.01563 0.17041 -0.49195 -0.04503 0.23196 31 3 C 1S 0.01142 -0.00032 -0.00410 -0.01258 0.00044 32 2S -0.04332 0.01798 -0.12438 -0.07570 -0.14069 33 2PX 0.03324 0.04255 0.01096 -0.06102 0.04264 34 2PY -0.05158 0.00900 -0.06026 0.07700 -0.10016 35 2PZ -0.01598 -0.03518 -0.17010 -0.04432 0.06151 36 3S 0.14367 0.20138 -0.07007 0.51455 -0.73832 37 3PX 0.32417 0.03037 0.29146 -0.02317 0.33286 38 3PY -1.14493 -0.12938 0.43106 1.13298 1.03156 39 3PZ -0.26155 0.06451 0.02026 -0.08141 -0.01975 40 4XX 0.08967 0.07946 -0.03081 -0.03022 -0.19439 41 4YY -0.01248 -0.00031 -0.00685 0.02624 0.03084 42 4ZZ -0.02560 -0.07042 0.02321 -0.02185 0.10645 43 4XY -0.08641 -0.04105 0.01456 0.01905 -0.10381 44 4XZ 0.05962 0.40704 0.23842 0.21251 -0.01811 45 4YZ -0.01567 -0.17041 0.49196 -0.04513 -0.23195 46 4 H 1S 0.00004 -0.07178 0.03604 0.00005 -0.10776 47 2S 0.00005 0.04476 0.23340 0.00009 -0.31452 48 5 H 1S 0.22339 -0.02975 0.18504 -0.19319 0.50258 49 2S 0.24715 -0.05696 0.18955 -0.26767 0.41159 50 6 H 1S -0.22337 -0.02982 0.18517 0.19298 0.50266 51 2S -0.24713 -0.05707 0.18982 0.26750 0.41171 52 7 H 1S 0.00007 -0.04173 -0.19855 0.00005 -0.13976 53 2S 0.00008 -0.12075 -0.54630 0.00015 -0.37266 54 8 O 1S 0.00253 0.00901 0.02983 -0.00605 0.03078 55 2S 0.16489 0.13274 0.38178 -0.21843 0.29066 56 2PX -0.50382 -0.02075 0.06908 0.24812 0.17682 57 2PY -0.07125 -0.00494 0.11837 0.00629 0.20044 58 2PZ -0.11875 0.09961 -0.09809 -0.05804 -0.01195 59 3S -0.30935 -0.35311 -1.21830 0.37396 -1.04624 60 3PX 1.49618 0.11914 -0.30657 -0.85637 -0.82790 61 3PY 0.36479 -0.01979 -0.58270 -0.17443 -0.85850 62 3PZ 0.27336 -0.32827 0.25716 0.12732 -0.03572 63 4XX 0.13775 -0.00430 0.16429 -0.12048 0.21454 64 4YY -0.00824 0.04721 0.10076 -0.01159 -0.10873 65 4ZZ -0.01503 0.07131 0.06124 -0.02151 0.16742 66 4XY -0.02334 0.00391 0.07496 0.12803 0.22748 67 4XZ -0.14474 -0.31055 -0.00252 -0.31919 -0.00305 68 4YZ -0.11301 0.22497 0.04787 -0.16334 0.00108 69 9 O 1S -0.00252 0.00899 0.02981 0.00603 0.03079 70 2S -0.16480 0.13238 0.38155 0.21830 0.29078 71 2PX 0.50371 -0.02079 0.06904 -0.24824 0.17672 72 2PY -0.07128 0.00502 -0.11832 0.00639 -0.20044 73 2PZ 0.11884 0.09958 -0.09807 0.05804 -0.01191 74 3S 0.30917 -0.35221 -1.21736 -0.37343 -1.04654 75 3PX -1.49576 0.11930 -0.30660 0.85695 -0.82751 76 3PY 0.36483 0.01952 0.58243 -0.17488 0.85846 77 3PZ -0.27356 -0.32818 0.25712 -0.12728 -0.03586 78 4XX -0.13774 -0.00438 0.16417 0.12034 0.21459 79 4YY 0.00831 0.04705 0.10069 0.01168 -0.10873 80 4ZZ 0.01503 0.07125 0.06121 0.02142 0.16746 81 4XY -0.02333 -0.00388 -0.07488 0.12813 -0.22745 82 4XZ 0.14472 -0.31060 -0.00244 0.31917 -0.00299 83 4YZ -0.11304 -0.22495 -0.04798 -0.16334 -0.00131 56 57 58 59 60 V V V V V Eigenvalues -- 1.57130 1.68541 1.71640 1.86123 1.91131 1 1 C 1S 0.00000 -0.00002 -0.06585 -0.01419 0.00002 2 2S -0.00001 -0.00024 -0.93225 -0.19511 0.00012 3 2PX 0.00006 -0.00001 -0.03541 -0.02594 0.00002 4 2PY -0.03715 -0.28940 0.00009 0.00003 0.03651 5 2PZ 0.00001 0.00001 -0.03773 -0.05482 -0.00001 6 3S -0.00035 0.00091 3.72646 0.79687 -0.00060 7 3PX -0.00001 -0.00022 -1.09093 0.10574 0.00016 8 3PY 0.03779 -0.62350 0.00019 0.00005 -0.22837 9 3PZ 0.00005 -0.00023 -0.14665 -0.66352 -0.00012 10 4XX 0.00004 0.00005 0.20503 -0.23745 -0.00004 11 4YY -0.00007 0.00000 0.09231 0.26516 0.00012 12 4ZZ 0.00002 -0.00004 -0.27661 -0.02673 -0.00009 13 4XY -0.09249 0.11302 -0.00004 0.00002 0.25666 14 4XZ 0.00000 0.00004 0.04616 -0.25288 -0.00005 15 4YZ 0.26753 0.16101 -0.00005 0.00004 -0.03021 16 2 C 1S 0.00675 0.03277 -0.00446 0.00847 -0.01235 17 2S 0.09962 0.58659 -0.00351 0.18480 -0.10764 18 2PX 0.02025 -0.01258 0.05010 -0.14671 -0.06902 19 2PY 0.02337 -0.05519 0.05235 -0.05652 -0.27634 20 2PZ -0.10886 0.00924 0.04931 0.00888 0.00737 21 3S -0.80865 -5.05192 0.48899 -0.26185 1.88284 22 3PX -0.43252 -2.85690 0.13433 -0.26015 0.98634 23 3PY 0.68635 2.49021 0.20194 0.13155 -1.39366 24 3PZ 0.14445 0.16914 -0.08093 0.02572 -0.00500 25 4XX 0.07610 -0.02346 0.12841 0.01628 -0.05827 26 4YY -0.01216 -0.01794 0.03500 -0.12980 0.07869 27 4ZZ -0.06653 -0.04879 -0.20073 0.18757 -0.01491 28 4XY 0.01153 0.08049 0.01182 -0.50746 0.21158 29 4XZ 0.36650 -0.01710 -0.15011 0.02123 0.02996 30 4YZ -0.02537 0.02191 0.10678 0.06982 -0.08663 31 3 C 1S -0.00675 -0.03277 -0.00443 0.00847 0.01233 32 2S -0.09951 -0.58658 -0.00313 0.18485 0.10739 33 2PX -0.02030 0.01259 0.05010 -0.14672 0.06888 34 2PY 0.02342 -0.05520 -0.05233 0.05652 -0.27635 35 2PZ 0.10887 -0.00918 0.04933 0.00886 -0.00737 36 3S 0.80880 5.05216 0.48575 -0.26244 -1.88270 37 3PX 0.43225 2.85698 0.13253 -0.26047 -0.98612 38 3PY 0.68590 2.49001 -0.20358 -0.13187 -1.39352 39 3PZ -0.14450 -0.16955 -0.08087 0.02580 0.00518 40 4XX -0.07609 0.02351 0.12839 0.01632 0.05850 41 4YY 0.01216 0.01792 0.03496 -0.12985 -0.07872 42 4ZZ 0.06654 0.04875 -0.20073 0.18755 0.01469 43 4XY 0.01164 0.08053 -0.01187 0.50745 0.21154 44 4XZ -0.36653 0.01685 -0.15016 0.02129 -0.02991 45 4YZ -0.02537 0.02175 -0.10676 -0.06979 -0.08652 46 4 H 1S 0.00001 -0.00003 -0.19062 0.21786 0.00018 47 2S 0.00003 -0.00004 -0.34581 0.09369 0.00007 48 5 H 1S -0.12379 -0.24177 -0.13933 -0.37147 0.36518 49 2S -0.24151 -1.01644 -0.07826 0.04261 0.43289 50 6 H 1S 0.12352 0.24166 -0.13949 -0.37151 -0.36519 51 2S 0.24132 1.01640 -0.07891 0.04248 -0.43277 52 7 H 1S 0.00002 -0.00008 -0.23970 -0.30583 0.00003 53 2S 0.00007 -0.00013 -0.24759 -0.29407 0.00001 54 8 O 1S 0.00074 0.07910 0.06336 -0.01492 0.00644 55 2S -0.02089 1.16629 0.85440 0.14118 -0.22921 56 2PX 0.05064 -0.00819 0.02980 -0.10315 -0.10178 57 2PY 0.02802 0.14749 0.02678 0.04808 -0.27262 58 2PZ 0.03082 0.02073 0.00080 -0.06297 0.00776 59 3S -0.10053 -4.02354 -2.93834 -0.04021 0.57212 60 3PX -0.06504 0.47229 -0.10984 -0.32136 -0.05068 61 3PY -0.10981 -1.03009 -0.83676 -0.06895 0.51503 62 3PZ 0.11653 -0.16266 -0.10269 0.20239 -0.01134 63 4XX 0.05561 0.29770 0.35136 -0.07229 -0.45617 64 4YY 0.00843 0.57190 0.43683 0.04899 0.44282 65 4ZZ -0.06820 -0.02687 -0.20704 0.04480 -0.02424 66 4XY 0.01649 -0.03028 -0.05166 0.00922 -0.24325 67 4XZ 0.23050 -0.00792 0.01368 0.13479 -0.05134 68 4YZ -0.41914 0.08881 0.04929 0.25432 -0.11764 69 9 O 1S -0.00076 -0.07908 0.06341 -0.01491 -0.00644 70 2S 0.02071 -1.16587 0.85507 0.14131 0.22890 71 2PX -0.05070 0.00820 0.02979 -0.10314 0.10183 72 2PY 0.02810 0.14748 -0.02686 -0.04810 -0.27253 73 2PZ -0.03080 -0.02071 0.00082 -0.06297 -0.00782 74 3S 0.10116 4.02214 -2.94071 -0.04064 -0.57153 75 3PX 0.06525 -0.47240 -0.10951 -0.32131 0.05072 76 3PY -0.11021 -1.02970 0.83738 0.06907 0.51481 77 3PZ -0.11653 0.16257 -0.10274 0.20235 0.01149 78 4XX -0.05568 -0.29754 0.35152 -0.07227 0.45623 79 4YY -0.00839 -0.57166 0.43716 0.04907 -0.44291 80 4ZZ 0.06806 0.02675 -0.20706 0.04478 0.02412 81 4XY 0.01661 -0.03023 0.05167 -0.00920 -0.24331 82 4XZ -0.23050 0.00803 0.01368 0.13483 0.05143 83 4YZ -0.41913 0.08882 -0.04928 -0.25427 -0.11777 61 62 63 64 65 V V V V V Eigenvalues -- 1.93717 1.97946 1.99315 2.06403 2.14246 1 1 C 1S -0.05198 0.00001 -0.03840 -0.02847 -0.03552 2 2S -0.45078 0.00003 -0.05553 0.09793 -0.46985 3 2PX -0.01448 0.00002 -0.08711 -0.20151 -0.00607 4 2PY 0.00005 0.37161 0.00009 -0.00001 0.00001 5 2PZ 0.01541 0.00003 -0.11882 0.05049 -0.01216 6 3S 1.88140 -0.00028 1.18267 0.98135 1.38243 7 3PX -0.72175 0.00000 0.10061 0.07998 -0.89322 8 3PY -0.00010 -0.16609 0.00001 -0.00003 0.00002 9 3PZ 0.63588 0.00021 -0.81654 0.60726 -0.01005 10 4XX 0.17072 -0.00007 0.25363 -0.50193 0.21782 11 4YY -0.34749 0.00007 -0.39931 -0.02476 0.26954 12 4ZZ 0.18836 -0.00001 0.19612 0.56167 -0.49185 13 4XY 0.00010 0.69773 0.00015 -0.00005 -0.00005 14 4XZ 0.23005 0.00009 -0.36990 0.14593 0.47983 15 4YZ -0.00002 0.15158 0.00002 0.00002 0.00005 16 2 C 1S 0.01718 0.00366 0.00984 0.00641 0.04017 17 2S 0.39593 -0.16359 0.12120 0.15660 0.40488 18 2PX 0.22387 -0.07227 0.14877 -0.00553 0.13914 19 2PY 0.05035 0.15259 -0.09886 -0.17647 -0.22132 20 2PZ 0.01016 -0.01386 -0.02106 0.01813 0.03664 21 3S -0.16839 -0.01697 -0.05349 -0.03578 -0.42500 22 3PX -0.43713 -0.03807 -0.00963 0.07777 -0.40511 23 3PY 0.18117 0.01364 0.10219 0.18933 0.42302 24 3PZ -0.01445 0.01373 -0.05116 0.00472 0.06479 25 4XX -0.43583 0.12219 -0.00081 0.38489 0.05924 26 4YY 0.13268 -0.12692 -0.16436 -0.38914 -0.31264 27 4ZZ 0.29297 -0.03585 0.22520 0.08691 0.39462 28 4XY -0.11952 -0.08739 0.26768 -0.03290 0.17170 29 4XZ 0.02067 0.05434 -0.17533 0.03613 0.22957 30 4YZ 0.02746 0.09910 -0.03853 0.00574 0.10298 31 3 C 1S 0.01719 -0.00366 0.00984 0.00642 0.04020 32 2S 0.39606 0.16352 0.12123 0.15663 0.40523 33 2PX 0.22391 0.07217 0.14880 -0.00553 0.13926 34 2PY -0.05049 0.15261 0.09888 0.17642 0.22127 35 2PZ 0.01014 0.01385 -0.02107 0.01812 0.03661 36 3S -0.16999 0.01696 -0.05362 -0.03641 -0.42692 37 3PX -0.43798 0.03812 -0.00975 0.07743 -0.40595 38 3PY -0.18224 0.01366 -0.10234 -0.18971 -0.42391 39 3PZ -0.01444 -0.01372 -0.05118 0.00476 0.06491 40 4XX -0.43578 -0.12209 -0.00084 0.38494 0.05905 41 4YY 0.13264 0.12691 -0.16432 -0.38917 -0.31269 42 4ZZ 0.29294 0.03576 0.22520 0.08686 0.39489 43 4XY 0.11964 -0.08730 -0.26770 0.03293 -0.17163 44 4XZ 0.02066 -0.05429 -0.17537 0.03611 0.22967 45 4YZ -0.02747 0.09906 0.03855 -0.00568 -0.10289 46 4 H 1S -0.56011 -0.00002 0.07034 -0.64576 0.01375 47 2S -0.30042 -0.00004 0.11514 -0.19545 -0.07180 48 5 H 1S -0.04034 -0.10301 0.24039 -0.02526 0.16022 49 2S -0.19451 0.00738 -0.11851 -0.00856 -0.27178 50 6 H 1S -0.04057 0.10293 0.24036 -0.02535 0.16022 51 2S -0.19487 -0.00732 -0.11858 -0.00870 -0.27208 52 7 H 1S 0.02331 0.00016 -0.71787 0.08503 0.30216 53 2S 0.10829 0.00007 -0.26052 -0.02403 -0.03012 54 8 O 1S -0.00182 0.02012 0.01523 0.01249 0.02607 55 2S 0.50686 -0.22543 0.26890 0.23691 -0.04732 56 2PX -0.18434 -0.22211 0.18437 0.18625 -0.02371 57 2PY 0.13602 -0.20161 0.07832 0.06426 -0.10898 58 2PZ 0.11016 -0.04117 -0.10206 0.09218 0.00973 59 3S -0.97074 0.10295 -0.76392 -0.63278 -0.36030 60 3PX 0.07295 0.30625 -0.23178 -0.29999 -0.19388 61 3PY -0.32714 0.16577 -0.29004 -0.26357 -0.09585 62 3PZ -0.27813 0.06024 0.31441 -0.29158 -0.11412 63 4XX -0.10305 0.10984 -0.08677 0.03191 0.01268 64 4YY 0.20123 0.00726 0.03597 0.08651 0.03379 65 4ZZ 0.13785 -0.16328 0.20664 -0.02545 0.02971 66 4XY -0.00463 0.30909 -0.20373 -0.08720 -0.06846 67 4XZ -0.07223 0.06206 0.06549 -0.12150 0.32116 68 4YZ -0.17997 0.08138 0.27565 -0.21999 0.02718 69 9 O 1S -0.00182 -0.02013 0.01522 0.01249 0.02608 70 2S 0.50712 0.22525 0.26908 0.23699 -0.04734 71 2PX -0.18427 0.22209 0.18444 0.18621 -0.02360 72 2PY -0.13623 -0.20157 -0.07845 -0.06429 0.10906 73 2PZ 0.11015 0.04120 -0.10205 0.09219 0.00972 74 3S -0.97137 -0.10254 -0.76415 -0.63307 -0.36085 75 3PX 0.07303 -0.30622 -0.23189 -0.29984 -0.19379 76 3PY 0.32757 0.16564 0.29020 0.26371 0.09591 77 3PZ -0.27814 -0.06038 0.31440 -0.29160 -0.11412 78 4XX -0.10278 -0.10975 -0.08675 0.03201 0.01277 79 4YY 0.20099 -0.00732 0.03594 0.08646 0.03385 80 4ZZ 0.13789 0.16317 0.20671 -0.02546 0.02958 81 4XY 0.00453 0.30902 0.20382 0.08712 0.06849 82 4XZ -0.07219 -0.06213 0.06543 -0.12152 0.32109 83 4YZ 0.17995 0.08150 -0.27564 0.22002 -0.02719 66 67 68 69 70 V V V V V Eigenvalues -- 2.18739 2.24268 2.26744 2.37797 2.42051 1 1 C 1S 0.00000 0.00001 0.00927 0.00000 0.00090 2 2S 0.00017 0.00008 0.34006 0.00005 0.05682 3 2PX -0.00004 0.00003 -0.07166 -0.00001 -0.06756 4 2PY -0.05797 0.04983 0.00004 0.03527 -0.00002 5 2PZ -0.00001 -0.00001 -0.00978 0.00001 0.01461 6 3S -0.00016 -0.00043 -0.50051 -0.00006 0.05773 7 3PX 0.00027 0.00013 0.45852 0.00006 -0.07869 8 3PY -0.01881 0.07260 0.00000 0.05337 -0.00002 9 3PZ -0.00001 0.00006 -0.22500 -0.00006 -0.26013 10 4XX -0.00014 0.00004 -0.24053 -0.00005 -0.16272 11 4YY -0.00011 -0.00012 -0.21723 -0.00002 -0.03914 12 4ZZ 0.00024 0.00008 0.43868 0.00005 0.19088 13 4XY 0.01628 -0.21607 0.00001 0.02958 -0.00001 14 4XZ -0.00010 -0.00014 0.12226 0.00008 0.83945 15 4YZ -0.29713 0.55200 0.00013 -0.47508 0.00006 16 2 C 1S -0.03428 -0.02784 -0.03118 0.00915 -0.01602 17 2S -0.50185 -0.26275 -0.20902 0.07083 -0.04542 18 2PX -0.22685 -0.08218 0.01888 0.01899 0.04055 19 2PY 0.04049 -0.11474 0.18419 0.06086 0.09115 20 2PZ 0.04535 -0.07148 0.05331 -0.09443 -0.05222 21 3S 1.58134 2.06333 0.40063 -0.66355 0.24984 22 3PX 0.61680 0.95169 0.29867 -0.32004 0.23789 23 3PY -0.66250 -1.02935 -0.21230 0.32695 -0.09992 24 3PZ -0.01227 -0.27027 0.08662 -0.34203 -0.10604 25 4XX 0.46781 0.13569 0.00887 -0.07961 0.07585 26 4YY -0.04617 0.09893 0.23782 -0.08385 0.03274 27 4ZZ -0.51804 -0.23263 -0.36205 0.14336 -0.14107 28 4XY 0.00355 0.17080 0.05425 -0.03181 -0.00549 29 4XZ -0.11877 -0.15194 0.32953 -0.46436 -0.29749 30 4YZ -0.18122 0.51338 0.12563 0.40411 -0.05151 31 3 C 1S 0.03424 0.02784 -0.03119 -0.00916 -0.01601 32 2S 0.50163 0.26265 -0.20925 -0.07078 -0.04535 33 2PX 0.22683 0.08212 0.01874 -0.01893 0.04060 34 2PY 0.04030 -0.11476 -0.18424 0.06085 -0.09122 35 2PZ -0.04535 0.07148 0.05334 0.09442 -0.05224 36 3S -1.58096 -2.06328 0.40089 0.66365 0.24948 37 3PX -0.61651 -0.95171 0.29879 0.32005 0.23775 38 3PY -0.66224 -1.02926 0.21238 0.32690 0.09970 39 3PZ 0.01237 0.27041 0.08651 0.34199 -0.10610 40 4XX -0.46781 -0.13575 0.00917 0.07968 0.07580 41 4YY 0.04636 -0.09874 0.23772 0.08393 0.03266 42 4ZZ 0.51773 0.23246 -0.36232 -0.14353 -0.14095 43 4XY 0.00362 0.17085 -0.05422 -0.03181 0.00549 44 4XZ 0.11893 0.15195 0.32935 0.46439 -0.29753 45 4YZ -0.18124 0.51346 -0.12568 0.40405 0.05146 46 4 H 1S -0.00010 0.00005 -0.16173 -0.00005 -0.28732 47 2S 0.00003 0.00000 0.17840 0.00005 0.22976 48 5 H 1S -0.14951 0.08820 -0.04801 -0.02205 -0.04791 49 2S 0.23139 0.34680 0.12153 -0.11323 0.11341 50 6 H 1S 0.14941 -0.08824 -0.04812 0.02202 -0.04790 51 2S -0.23124 -0.34679 0.12158 0.11320 0.11333 52 7 H 1S -0.00012 -0.00007 -0.07581 0.00002 0.39207 53 2S -0.00003 0.00008 -0.13469 -0.00005 -0.24327 54 8 O 1S -0.01715 -0.02014 -0.00555 0.00140 0.01793 55 2S 0.31830 -0.10223 0.18729 -0.00308 0.14294 56 2PX -0.21082 -0.07295 0.03866 0.01687 -0.00802 57 2PY 0.17036 0.02834 0.07073 -0.00926 -0.00269 58 2PZ 0.04214 -0.00922 0.02047 0.08571 -0.06884 59 3S -0.00510 0.83100 -0.26782 -0.12324 -0.59501 60 3PX 0.12181 -0.15955 0.13573 0.09393 0.19172 61 3PY -0.17190 0.19171 -0.07247 0.02604 -0.21058 62 3PZ -0.09311 0.11316 -0.06865 -0.35015 0.27812 63 4XX -0.15159 -0.18325 -0.06159 0.10036 -0.06214 64 4YY -0.01258 -0.04192 0.03156 0.10566 -0.09676 65 4ZZ 0.22773 0.16227 0.04347 -0.19958 0.25038 66 4XY 0.12267 -0.06009 -0.15097 0.04167 0.05345 67 4XZ -0.07120 0.29433 0.54284 0.15144 -0.10304 68 4YZ -0.16949 0.21106 0.04693 -0.44617 0.48464 69 9 O 1S 0.01714 0.02012 -0.00556 -0.00141 0.01793 70 2S -0.31804 0.10212 0.18753 0.00314 0.14287 71 2PX 0.21087 0.07294 0.03856 -0.01686 -0.00800 72 2PY 0.17025 0.02831 -0.07083 -0.00928 0.00270 73 2PZ -0.04209 0.00922 0.02051 -0.08572 -0.06882 74 3S 0.00477 -0.83042 -0.26806 0.12320 -0.59491 75 3PX -0.12173 0.15966 0.13589 -0.09387 0.19171 76 3PY -0.17178 0.19152 0.07260 0.02602 0.21051 77 3PZ 0.09305 -0.11310 -0.06878 0.35018 0.27808 78 4XX 0.15154 0.18329 -0.06178 -0.10040 -0.06204 79 4YY 0.01265 0.04185 0.03165 -0.10561 -0.09670 80 4ZZ -0.22772 -0.16234 0.04362 0.19957 0.25020 81 4XY 0.12275 -0.06011 0.15090 0.04172 -0.05345 82 4XZ 0.07140 -0.29440 0.54278 -0.15133 -0.10313 83 4YZ -0.16946 0.21111 -0.04672 -0.44628 -0.48458 71 72 73 74 75 V V V V V Eigenvalues -- 2.52270 2.55134 2.68950 2.71587 2.72855 1 1 C 1S 0.00001 0.07826 0.00000 0.00286 0.00000 2 2S 0.00000 -0.41747 0.00004 0.13900 -0.00001 3 2PX 0.00006 0.58431 -0.00003 -0.07538 0.00001 4 2PY -0.04040 -0.00002 -0.69528 0.00017 0.16235 5 2PZ 0.00001 0.12385 -0.00001 0.00009 0.00000 6 3S -0.00038 -2.24645 -0.00009 -0.18928 0.00007 7 3PX 0.00010 0.77789 -0.00001 -0.17105 -0.00005 8 3PY 0.06872 -0.00004 -0.68736 0.00014 -0.10288 9 3PZ -0.00001 0.19959 -0.00005 -0.09034 0.00010 10 4XX 0.00003 -0.37926 0.00013 0.50850 -0.00001 11 4YY -0.00012 -0.10820 -0.00016 -0.63946 0.00001 12 4ZZ 0.00010 0.64464 0.00002 0.13796 -0.00002 13 4XY -0.03884 0.00002 0.83722 -0.00020 -0.02244 14 4XZ 0.00004 -0.03547 0.00002 0.12511 -0.00002 15 4YZ -0.28283 -0.00001 0.13446 -0.00006 -0.05758 16 2 C 1S 0.00311 0.03432 0.01274 0.02311 -0.09731 17 2S 0.02836 -0.31000 -0.05229 -0.16188 0.34175 18 2PX 0.01708 -0.28972 -0.28070 -0.31182 0.28514 19 2PY 0.04723 -0.11972 -0.35906 -0.17594 -0.47348 20 2PZ -0.03133 0.01822 0.01024 0.05459 -0.02974 21 3S -0.29026 -0.48465 -0.91215 -0.49398 3.93004 22 3PX -0.10001 -0.39440 -0.85308 -0.17031 1.19520 23 3PY 0.16698 0.05306 0.11208 -0.18377 -1.77697 24 3PZ 0.04109 0.04264 0.01868 0.01543 -0.09942 25 4XX 0.10991 -0.34803 -0.48230 -0.09581 -0.09455 26 4YY -0.06142 0.14199 0.56517 -0.04811 0.79704 27 4ZZ -0.06460 0.35000 0.07101 0.16974 -0.78945 28 4XY 0.01101 0.05787 -0.14004 -0.32900 -0.19326 29 4XZ 0.42956 0.05400 0.02698 0.07174 -0.07286 30 4YZ 0.58480 -0.01116 0.08874 0.06616 -0.00029 31 3 C 1S -0.00310 0.03432 -0.01273 0.02313 0.09731 32 2S -0.02848 -0.31002 0.05225 -0.16191 -0.34166 33 2PX -0.01724 -0.28972 0.28058 -0.31192 -0.28507 34 2PY 0.04733 0.11969 -0.35899 0.17600 -0.47349 35 2PZ 0.03135 0.01823 -0.01021 0.05460 0.02983 36 3S 0.29011 -0.48467 0.91197 -0.49497 -3.92996 37 3PX 0.09995 -0.39435 0.85301 -0.17084 -1.19521 38 3PY 0.16700 -0.05306 0.11212 0.18340 -1.77701 39 3PZ -0.04110 0.04271 -0.01873 0.01549 0.09966 40 4XX -0.10999 -0.34799 0.48226 -0.09589 0.09460 41 4YY 0.06148 0.14193 -0.56518 -0.04805 -0.79707 42 4ZZ 0.06467 0.34999 -0.07095 0.16981 0.78941 43 4XY 0.01107 -0.05788 -0.13993 0.32909 -0.19331 44 4XZ -0.42950 0.05415 -0.02700 0.07193 0.07295 45 4YZ 0.58478 0.01105 0.08878 -0.06645 -0.00010 46 4 H 1S -0.00004 -0.10882 0.00000 -0.09362 -0.00001 47 2S 0.00007 0.21706 0.00003 0.17209 -0.00005 48 5 H 1S -0.03042 0.13237 -0.06441 -0.04414 -0.23004 49 2S -0.04037 -0.14204 -0.13978 0.09147 0.53415 50 6 H 1S 0.03042 0.13239 0.06439 -0.04418 0.23004 51 2S 0.04037 -0.14203 0.13981 0.09134 -0.53418 52 7 H 1S 0.00001 0.10897 -0.00003 -0.06899 0.00001 53 2S 0.00003 0.14373 0.00002 0.11239 0.00004 54 8 O 1S -0.00545 -0.06417 0.05744 -0.03949 -0.01307 55 2S 0.01909 -0.85757 0.76569 -0.14451 -0.57405 56 2PX 0.01132 -0.01594 0.03245 0.00927 0.07895 57 2PY 0.01934 -0.06562 0.00860 0.08996 -0.07414 58 2PZ -0.01368 -0.00766 -0.00152 0.00898 -0.00265 59 3S -0.00405 2.79650 -2.48104 0.78052 1.67449 60 3PX 0.04760 -0.12659 0.12799 -0.37585 -0.69125 61 3PY -0.00454 1.16226 -0.95329 -0.06719 0.56511 62 3PZ 0.12052 0.17707 -0.19627 0.06665 0.06339 63 4XX -0.06181 0.06379 -0.14984 0.70020 0.25103 64 4YY 0.03020 0.29859 -0.31527 -0.61030 0.01675 65 4ZZ 0.00501 -0.67373 0.58701 -0.27226 -0.29794 66 4XY 0.01479 0.01184 -0.13529 0.02230 -0.18778 67 4XZ -0.53046 -0.02432 -0.01766 0.05729 -0.06340 68 4YZ -0.00585 0.26735 -0.19554 0.03438 0.02825 69 9 O 1S 0.00543 -0.06417 -0.05745 -0.03946 0.01307 70 2S -0.01935 -0.85758 -0.76576 -0.14414 0.57413 71 2PX -0.01129 -0.01595 -0.03244 0.00928 -0.07895 72 2PY 0.01934 0.06562 0.00856 -0.08997 -0.07413 73 2PZ 0.01367 -0.00767 0.00153 0.00897 0.00265 74 3S 0.00486 2.79655 2.48140 0.77932 -1.67470 75 3PX -0.04763 -0.12661 -0.12816 -0.37573 0.69138 76 3PY -0.00480 -1.16229 -0.95330 0.06764 0.56514 77 3PZ -0.12044 0.17703 0.19618 0.06658 -0.06336 78 4XX 0.06195 0.06378 0.15010 0.70008 -0.25114 79 4YY -0.03032 0.29863 0.31507 -0.61040 -0.01669 80 4ZZ -0.00513 -0.67375 -0.58714 -0.27200 0.29799 81 4XY 0.01474 -0.01184 -0.13530 -0.02225 -0.18784 82 4XZ 0.53053 -0.02438 0.01773 0.05723 0.06331 83 4YZ -0.00598 -0.26728 -0.19542 -0.03434 0.02822 76 77 78 79 80 V V V V V Eigenvalues -- 2.86866 2.90455 3.10264 3.91138 4.02926 1 1 C 1S -0.08229 -0.00001 0.00000 -0.11733 -0.00002 2 2S 0.27864 0.00005 0.00001 0.91831 0.00019 3 2PX -0.41583 -0.00005 0.00001 0.15528 0.00002 4 2PY -0.00005 0.44444 0.36157 0.00000 -0.08481 5 2PZ -0.11530 0.00001 0.00001 0.00839 0.00002 6 3S 2.02444 0.00025 -0.00005 -1.90391 -0.00020 7 3PX -0.42670 -0.00001 0.00003 0.63120 0.00011 8 3PY -0.00006 0.54741 0.63538 0.00005 -0.55991 9 3PZ -0.14075 -0.00003 0.00002 0.28430 -0.00007 10 4XX -0.30015 -0.00009 0.00000 -0.54275 -0.00012 11 4YY 0.66409 0.00016 -0.00001 -0.37088 -0.00009 12 4ZZ -0.44049 -0.00008 0.00001 -0.50843 -0.00011 13 4XY 0.00007 -0.43479 -0.49930 0.00002 -0.07870 14 4XZ 0.14640 -0.00001 -0.00002 -0.00286 -0.00001 15 4YZ 0.00006 -0.21850 -0.04499 0.00002 -0.06415 16 2 C 1S 0.01502 0.00771 0.03098 0.08063 -0.04605 17 2S -0.22704 -0.00255 -0.22757 -0.53830 0.39541 18 2PX -0.36366 -0.28193 -0.28579 0.03234 -0.09514 19 2PY -0.08213 -0.42193 -0.23253 0.02007 0.09216 20 2PZ 0.02547 0.03457 0.03662 -0.01794 0.01298 21 3S -0.66579 -0.18883 -0.89118 -0.77009 -2.88300 22 3PX -0.37511 -0.50382 -0.87346 -0.35764 -2.01900 23 3PY -0.23546 -0.15276 -0.26683 -0.04148 0.96248 24 3PZ 0.02825 0.07118 0.11503 0.05497 0.14386 25 4XX -0.44605 -0.51264 -0.26749 0.37708 -0.26839 26 4YY 0.19172 0.60903 0.21848 0.30347 -0.30863 27 4ZZ 0.14673 0.00887 0.17833 0.38136 -0.10342 28 4XY -0.13243 0.48841 -0.86596 0.13458 0.05585 29 4XZ 0.03139 0.08099 0.08327 -0.00039 0.01208 30 4YZ -0.00337 -0.04039 0.05756 -0.02409 -0.00077 31 3 C 1S 0.01503 -0.00771 -0.03098 0.08062 0.04614 32 2S -0.22708 0.00247 0.22756 -0.53826 -0.39601 33 2PX -0.36375 0.28184 0.28579 0.03233 0.09517 34 2PY 0.08221 -0.42194 -0.23254 -0.02009 0.09211 35 2PZ 0.02553 -0.03455 -0.03665 -0.01795 -0.01301 36 3S -0.66597 0.18870 0.89120 -0.77043 2.88273 37 3PX -0.37522 0.50375 0.87347 -0.35792 2.01897 38 3PY 0.23543 -0.15270 -0.26684 0.04148 0.96246 39 3PZ 0.02835 -0.07119 -0.11507 0.05506 -0.14406 40 4XX -0.44616 0.51253 0.26747 0.37704 0.26876 41 4YY 0.19183 -0.60899 -0.21844 0.30342 0.30896 42 4ZZ 0.14677 -0.00883 -0.17832 0.38133 0.10376 43 4XY 0.13226 0.48839 -0.86597 -0.13458 0.05582 44 4XZ 0.03148 -0.08110 -0.08327 -0.00042 -0.01214 45 4YZ 0.00342 -0.04031 0.05761 0.02413 -0.00080 46 4 H 1S -0.03059 0.00001 0.00000 0.19847 0.00004 47 2S -0.15194 -0.00001 0.00000 -0.05251 0.00002 48 5 H 1S 0.05083 0.21587 -0.29967 0.04072 -0.00037 49 2S -0.01757 -0.18760 0.05982 -0.00281 -0.64090 50 6 H 1S 0.05092 -0.21585 0.29967 0.04073 0.00034 51 2S -0.01763 0.18760 -0.05981 -0.00286 0.64097 52 7 H 1S 0.03980 0.00001 -0.00001 0.23592 0.00002 53 2S -0.19815 -0.00005 0.00000 0.06577 -0.00006 54 8 O 1S 0.00324 -0.02242 0.01052 -0.36713 0.42080 55 2S 0.06946 0.04785 0.14345 -0.25903 0.52908 56 2PX 0.04139 -0.02580 0.04048 0.06489 -0.04944 57 2PY 0.03132 0.02260 -0.02666 -0.13829 0.19152 58 2PZ -0.00446 -0.00030 -0.01316 -0.01870 0.03209 59 3S -0.21378 0.03865 -0.66905 4.17090 -5.43065 60 3PX -1.21293 0.68865 1.18403 0.02088 0.71381 61 3PY -0.39123 0.06605 0.21054 0.83419 -0.92878 62 3PZ -0.00462 0.03309 0.02178 0.08829 -0.18371 63 4XX 0.24518 -0.05877 -0.61201 -1.24018 1.20251 64 4YY -0.21646 -0.00326 0.48639 -1.09499 1.30126 65 4ZZ 0.01985 -0.10178 0.08138 -1.26992 1.54869 66 4XY -0.86085 0.69681 0.39117 0.12699 0.13589 67 4XZ -0.19996 0.01710 0.14461 -0.00325 0.00487 68 4YZ -0.02836 0.00249 0.07447 0.04514 -0.04276 69 9 O 1S 0.00324 0.02242 -0.01052 -0.36702 -0.42088 70 2S 0.06949 -0.04784 -0.14345 -0.25894 -0.52915 71 2PX 0.04137 0.02582 -0.04048 0.06488 0.04948 72 2PY -0.03133 0.02260 -0.02666 0.13824 0.19155 73 2PZ -0.00446 0.00031 0.01316 -0.01869 -0.03207 74 3S -0.21381 -0.03878 0.66907 4.16970 5.43151 75 3PX -1.21273 -0.68895 -1.18399 0.02098 -0.71378 76 3PY 0.39128 0.06617 0.21056 -0.83402 -0.92897 77 3PZ -0.00464 -0.03311 -0.02188 0.08820 0.18360 78 4XX 0.24523 0.05880 0.61205 -1.23987 -1.20280 79 4YY -0.21653 0.00324 -0.48643 -1.09465 -1.30146 80 4ZZ 0.01982 0.10183 -0.08141 -1.26953 -1.54894 81 4XY 0.86065 0.69705 0.39112 -0.12700 0.13583 82 4XZ -0.19986 -0.01716 -0.14445 -0.00325 -0.00482 83 4YZ 0.02838 0.00254 0.07448 -0.04512 -0.04273 81 82 83 V V V Eigenvalues -- 4.14598 4.29393 4.33730 1 1 C 1S 0.07119 -0.46885 0.00002 2 2S -0.17059 2.70198 -0.00008 3 2PX 0.06473 0.18382 -0.00001 4 2PY -0.00001 0.00000 -0.01414 5 2PZ 0.01266 0.03318 0.00000 6 3S -1.48304 2.30825 -0.00013 7 3PX 0.52487 -0.00002 0.00003 8 3PY -0.00005 -0.00001 -0.22907 9 3PZ -0.01587 0.06679 -0.00005 10 4XX 0.12138 -1.89158 0.00006 11 4YY 0.27283 -2.03349 0.00007 12 4ZZ 0.24248 -1.77131 0.00005 13 4XY -0.00001 0.00000 -0.01480 14 4XZ -0.01446 -0.03112 0.00000 15 4YZ 0.00000 -0.00001 -0.00552 16 2 C 1S -0.31723 -0.04722 0.33209 17 2S 2.06901 0.45071 -1.96100 18 2PX -0.13554 -0.02796 0.15460 19 2PY -0.13849 -0.04836 -0.29130 20 2PZ 0.00257 0.00320 -0.01752 21 3S 0.41050 0.22371 -1.80491 22 3PX -0.14030 -0.10726 0.08829 23 3PY -0.05809 0.20424 0.38901 24 3PZ 0.03315 -0.01245 -0.00843 25 4XX -1.34221 -0.29565 1.44378 26 4YY -1.18789 -0.22556 1.67820 27 4ZZ -1.18049 -0.19350 1.19447 28 4XY 0.00528 -0.00649 0.07178 29 4XZ 0.02110 -0.00314 -0.02996 30 4YZ -0.01000 0.00644 -0.00993 31 3 C 1S -0.31721 -0.04724 -0.33209 32 2S 2.06882 0.45085 1.96103 33 2PX -0.13551 -0.02797 -0.15462 34 2PY 0.13852 0.04835 -0.29130 35 2PZ 0.00257 0.00320 0.01758 36 3S 0.41145 0.22374 1.80491 37 3PX -0.13965 -0.10735 -0.08827 38 3PY 0.05849 -0.20423 0.38903 39 3PZ 0.03313 -0.01247 0.00838 40 4XX -1.34209 -0.29576 -1.44380 41 4YY -1.18776 -0.22567 -1.67822 42 4ZZ -1.18044 -0.19358 -1.19451 43 4XY -0.00526 0.00649 0.07177 44 4XZ 0.02110 -0.00313 0.02998 45 4YZ 0.00999 -0.00645 -0.00988 46 4 H 1S 0.08879 0.08955 0.00001 47 2S 0.12257 -0.55718 0.00003 48 5 H 1S 0.20180 -0.00022 -0.14230 49 2S -0.25733 -0.16105 0.31131 50 6 H 1S 0.20181 -0.00021 0.14231 51 2S -0.25709 -0.16109 -0.31130 52 7 H 1S 0.04423 0.11006 -0.00001 53 2S 0.05774 -0.50538 0.00000 54 8 O 1S -0.13353 0.08031 0.05853 55 2S -0.21222 -0.05064 -0.05031 56 2PX -0.04718 0.02173 -0.05286 57 2PY -0.03998 0.07437 0.05502 58 2PZ -0.01446 0.01529 0.01402 59 3S 1.81155 -0.90330 -0.59487 60 3PX -0.17626 0.04239 -0.28522 61 3PY 0.43673 0.11258 -0.01750 62 3PZ 0.11114 0.00717 -0.00669 63 4XX -0.22192 0.37339 0.46180 64 4YY -0.41758 0.50535 0.22238 65 4ZZ -0.50778 0.18939 0.12061 66 4XY -0.09023 0.17534 -0.14763 67 4XZ -0.03616 0.02673 -0.04928 68 4YZ 0.04448 0.06146 0.00908 69 9 O 1S -0.13362 0.08032 -0.05855 70 2S -0.21237 -0.05062 0.05030 71 2PX -0.04716 0.02173 0.05286 72 2PY 0.04002 -0.07437 0.05502 73 2PZ -0.01446 0.01528 -0.01401 74 3S 1.81288 -0.90342 0.59508 75 3PX -0.17651 0.04243 0.28521 76 3PY -0.43698 -0.11255 -0.01753 77 3PZ 0.11113 0.00715 0.00674 78 4XX -0.22216 0.37338 -0.46187 79 4YY -0.41787 0.50539 -0.22244 80 4ZZ -0.50813 0.18942 -0.12065 81 4XY 0.09028 -0.17535 -0.14762 82 4XZ -0.03612 0.02672 0.04924 83 4YZ -0.04447 -0.06143 0.00906 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 0.38761 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ -0.00527 0.00664 -0.02341 -0.00001 0.46474 6 3S -0.14970 0.25932 0.06776 0.00000 0.03030 7 3PX -0.01429 0.03014 0.13919 0.00000 -0.01591 8 3PY 0.00000 0.00000 0.00000 0.07117 0.00000 9 3PZ -0.00787 0.01362 -0.01007 0.00000 0.15650 10 4XX -0.01734 -0.00057 -0.00112 0.00000 -0.01086 11 4YY -0.01310 -0.01013 -0.02193 0.00000 -0.00529 12 4ZZ -0.01816 0.00042 0.02007 0.00000 0.01543 13 4XY 0.00000 0.00000 0.00000 -0.02832 0.00000 14 4XZ 0.00066 -0.00161 -0.01335 0.00000 0.02173 15 4YZ 0.00000 0.00000 0.00000 -0.00681 0.00000 16 2 C 1S -0.00337 0.00827 -0.01491 0.00232 -0.00053 17 2S 0.00706 -0.02042 0.03601 -0.00501 -0.00136 18 2PX 0.00851 -0.02091 0.03445 -0.04664 -0.00040 19 2PY -0.00828 0.02893 -0.01976 -0.01977 -0.00617 20 2PZ 0.00267 -0.01043 -0.00408 0.01278 -0.02154 21 3S 0.00826 -0.01780 0.06518 0.01852 0.00233 22 3PX 0.00494 -0.00564 0.02250 -0.03777 0.00038 23 3PY -0.00517 0.00983 0.00655 -0.03198 -0.00287 24 3PZ 0.00266 -0.00902 0.00059 0.00749 -0.01455 25 4XX -0.00113 0.00352 -0.01016 0.00338 -0.00146 26 4YY 0.00098 -0.00231 0.00419 -0.00331 0.00028 27 4ZZ -0.00053 0.00080 -0.00030 0.00117 0.00041 28 4XY 0.00230 -0.00534 0.00822 -0.01137 0.00168 29 4XZ -0.00037 0.00095 -0.00070 0.00172 0.00014 30 4YZ -0.00039 0.00111 -0.00071 0.00180 -0.00069 31 3 C 1S -0.00337 0.00827 -0.01491 -0.00232 -0.00053 32 2S 0.00706 -0.02042 0.03601 0.00501 -0.00137 33 2PX 0.00851 -0.02091 0.03445 0.04664 -0.00040 34 2PY 0.00828 -0.02893 0.01976 -0.01978 0.00617 35 2PZ 0.00267 -0.01042 -0.00409 -0.01277 -0.02154 36 3S 0.00825 -0.01780 0.06518 -0.01853 0.00233 37 3PX 0.00494 -0.00563 0.02250 0.03777 0.00037 38 3PY 0.00516 -0.00982 -0.00655 -0.03198 0.00287 39 3PZ 0.00266 -0.00902 0.00058 -0.00748 -0.01455 40 4XX -0.00113 0.00352 -0.01016 -0.00338 -0.00146 41 4YY 0.00098 -0.00231 0.00420 0.00331 0.00028 42 4ZZ -0.00053 0.00080 -0.00030 -0.00117 0.00041 43 4XY -0.00230 0.00534 -0.00822 -0.01137 -0.00168 44 4XZ -0.00037 0.00095 -0.00070 -0.00172 0.00014 45 4YZ 0.00039 -0.00111 0.00071 0.00181 0.00069 46 4 H 1S -0.05907 0.12027 0.08067 -0.00001 0.26387 47 2S -0.00935 0.02759 0.05224 0.00000 0.22871 48 5 H 1S -0.00780 0.02118 -0.02848 0.02893 -0.00598 49 2S -0.00835 0.02530 -0.04798 0.03137 -0.00559 50 6 H 1S -0.00780 0.02118 -0.02848 -0.02893 -0.00598 51 2S -0.00835 0.02531 -0.04798 -0.03137 -0.00559 52 7 H 1S -0.06061 0.12696 0.19504 0.00000 -0.20109 53 2S -0.01354 0.03918 0.14222 0.00000 -0.17486 54 8 O 1S 0.00338 -0.00165 0.02087 0.02716 0.00443 55 2S -0.00618 0.00203 -0.05018 -0.06506 -0.01112 56 2PX -0.03515 0.07154 -0.10565 -0.18319 -0.02619 57 2PY -0.05884 0.12964 -0.19595 -0.21900 -0.04719 58 2PZ -0.00883 0.02131 -0.02176 -0.04202 -0.00359 59 3S 0.02074 -0.05295 -0.03952 -0.03469 -0.00767 60 3PX -0.01062 0.02324 -0.05279 -0.08129 -0.01299 61 3PY -0.03469 0.07475 -0.11429 -0.13335 -0.03033 62 3PZ -0.00417 0.01139 -0.01048 -0.02484 -0.02607 63 4XX -0.00057 0.00016 0.01095 0.00161 -0.00116 64 4YY -0.00719 0.01320 -0.01543 -0.01066 -0.00398 65 4ZZ 0.00126 -0.00195 0.00295 0.00194 0.00350 66 4XY -0.00457 0.00865 -0.00111 -0.00538 -0.00177 67 4XZ -0.00079 0.00158 -0.00120 -0.00116 0.00700 68 4YZ -0.00172 0.00313 -0.00358 -0.00382 0.00657 69 9 O 1S 0.00339 -0.00165 0.02087 -0.02716 0.00443 70 2S -0.00618 0.00204 -0.05018 0.06506 -0.01111 71 2PX -0.03515 0.07154 -0.10564 0.18318 -0.02618 72 2PY 0.05884 -0.12964 0.19594 -0.21902 0.04718 73 2PZ -0.00882 0.02131 -0.02176 0.04201 -0.00359 74 3S 0.02074 -0.05295 -0.03952 0.03469 -0.00767 75 3PX -0.01062 0.02323 -0.05278 0.08128 -0.01298 76 3PY 0.03469 -0.07475 0.11429 -0.13336 0.03032 77 3PZ -0.00417 0.01139 -0.01048 0.02483 -0.02607 78 4XX -0.00057 0.00016 0.01095 -0.00161 -0.00116 79 4YY -0.00719 0.01320 -0.01543 0.01066 -0.00398 80 4ZZ 0.00126 -0.00195 0.00295 -0.00194 0.00350 81 4XY 0.00457 -0.00865 0.00111 -0.00538 0.00177 82 4XZ -0.00079 0.00158 -0.00120 0.00116 0.00700 83 4YZ 0.00172 -0.00313 0.00358 -0.00382 -0.00657 6 7 8 9 10 6 3S 0.22947 7 3PX 0.02831 0.05580 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.01592 -0.00263 0.00000 0.06717 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 0.00262 -0.00020 13 4XY 0.00000 0.00000 -0.00472 0.00000 0.00000 14 4XZ -0.00139 -0.00530 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 -0.01447 0.01770 -0.00542 0.00254 0.00471 18 2PX -0.03515 0.02064 -0.04308 0.00454 0.01330 19 2PY 0.03993 -0.01546 -0.00134 -0.00911 0.00172 20 2PZ -0.00630 -0.02567 0.01077 -0.03201 0.00086 21 3S -0.00463 0.02366 0.00614 0.00112 0.00097 22 3PX -0.00329 0.00727 -0.01076 -0.00141 0.00388 23 3PY 0.01296 0.00064 -0.00424 -0.00170 0.00044 24 3PZ -0.00620 -0.01559 0.00585 -0.02680 0.00080 25 4XX 0.00045 -0.00290 -0.00151 0.00013 0.00076 26 4YY -0.00130 0.00146 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 -0.01447 0.01770 0.00542 0.00254 0.00471 33 2PX -0.03516 0.02064 0.04308 0.00455 0.01330 34 2PY -0.03993 0.01546 -0.00135 0.00910 -0.00172 35 2PZ -0.00630 -0.02568 -0.01076 -0.03201 0.00086 36 3S -0.00463 0.02366 -0.00614 0.00112 0.00097 37 3PX -0.00329 0.00727 0.01076 -0.00140 0.00388 38 3PY -0.01295 -0.00064 -0.00425 0.00170 -0.00044 39 3PZ -0.00620 -0.01559 -0.00584 -0.02680 0.00080 40 4XX 0.00045 -0.00290 0.00151 0.00013 0.00076 41 4YY -0.00130 0.00147 -0.00114 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 0.11763 0.02801 0.00000 0.07742 -0.00623 47 2S 0.04037 0.01123 0.00000 0.04423 -0.00669 48 5 H 1S 0.03144 -0.01565 0.02265 -0.00639 -0.00207 49 2S 0.03151 -0.02283 0.02310 -0.00706 -0.00116 50 6 H 1S 0.03144 -0.01565 -0.02265 -0.00639 -0.00207 51 2S 0.03151 -0.02282 -0.02309 -0.00706 -0.00116 52 7 H 1S 0.10593 0.07971 0.00000 -0.05503 0.00643 53 2S 0.03161 0.05805 0.00000 -0.03764 0.00673 54 8 O 1S 0.02921 -0.00318 0.00227 0.00070 0.00126 55 2S -0.07482 0.00751 -0.00182 -0.00094 -0.00207 56 2PX 0.03968 -0.03698 -0.07653 -0.00557 -0.01448 57 2PY 0.09519 -0.06674 -0.01758 -0.01562 0.01157 58 2PZ 0.00877 0.00036 -0.02457 0.07505 0.00465 59 3S -0.13195 0.01431 0.00675 0.00017 -0.00786 60 3PX 0.00653 -0.01761 -0.03770 -0.00105 -0.00804 61 3PY 0.05543 -0.03858 -0.00740 -0.01001 0.00725 62 3PZ 0.00202 0.00469 -0.01584 0.04846 0.00345 63 4XX 0.00092 0.00418 0.00047 -0.00031 0.00023 64 4YY 0.00969 -0.00508 -0.00104 -0.00120 0.00088 65 4ZZ 0.00053 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 0.02921 -0.00318 -0.00227 0.00070 0.00126 70 2S -0.07482 0.00752 0.00182 -0.00094 -0.00207 71 2PX 0.03968 -0.03698 0.07653 -0.00556 -0.01448 72 2PY -0.09518 0.06674 -0.01759 0.01562 -0.01157 73 2PZ 0.00878 0.00037 0.02455 0.07505 0.00465 74 3S -0.13196 0.01431 -0.00675 0.00017 -0.00786 75 3PX 0.00653 -0.01761 0.03769 -0.00105 -0.00804 76 3PY -0.05542 0.03858 -0.00741 0.01001 -0.00725 77 3PZ 0.00203 0.00470 0.01583 0.04846 0.00345 78 4XX 0.00092 0.00418 -0.00047 -0.00031 0.00023 79 4YY 0.00969 -0.00508 0.00104 -0.00120 0.00088 80 4ZZ 0.00053 0.00009 0.00060 0.00147 -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 0.00116 -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 -0.00073 0.00091 0.00089 -0.00029 17 2S -0.00468 0.00133 -0.00206 -0.00221 0.00064 18 2PX -0.01095 0.00236 -0.00434 -0.00186 0.00248 19 2PY -0.00484 0.00217 0.00156 0.00051 0.00113 20 2PZ -0.00080 0.00201 -0.00084 -0.00056 0.00624 21 3S -0.00409 0.00321 -0.00143 -0.00267 0.00056 22 3PX -0.00505 0.00212 0.00332 -0.00049 0.00232 23 3PY -0.00165 0.00089 0.00319 -0.00066 0.00084 24 3PZ -0.00169 0.00251 -0.00096 0.00147 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 -0.00073 -0.00091 0.00089 0.00029 32 2S -0.00468 0.00133 0.00206 -0.00221 -0.00064 33 2PX -0.01095 0.00236 0.00434 -0.00186 -0.00248 34 2PY 0.00484 -0.00217 0.00156 -0.00051 0.00113 35 2PZ -0.00079 0.00201 0.00084 -0.00056 -0.00624 36 3S -0.00409 0.00321 0.00143 -0.00267 -0.00056 37 3PX -0.00505 0.00212 -0.00332 -0.00049 -0.00232 38 3PY 0.00165 -0.00089 0.00319 0.00067 0.00084 39 3PZ -0.00169 0.00251 0.00096 0.00147 -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 0.01651 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 0.00431 56 2PX 0.02033 -0.01003 0.00840 0.00188 0.00576 57 2PY -0.00412 -0.00878 0.02800 0.00548 0.00783 58 2PZ 0.00878 -0.01427 0.00627 -0.02443 -0.02267 59 3S 0.02306 -0.00862 0.01106 0.00280 0.00529 60 3PX 0.01197 -0.00569 0.00267 0.00045 0.00291 61 3PY -0.00290 -0.00507 0.01769 0.00318 0.00525 62 3PZ 0.00700 -0.01122 0.00399 -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 0.01480 -0.00726 -0.01358 0.00252 -0.00431 71 2PX 0.02033 -0.01003 -0.00840 0.00188 -0.00576 72 2PY 0.00412 0.00878 0.02800 -0.00548 0.00783 73 2PZ 0.00877 -0.01427 -0.00627 -0.02443 0.02267 74 3S 0.02306 -0.00862 -0.01106 0.00280 -0.00528 75 3PX 0.01197 -0.00569 -0.00266 0.00045 -0.00291 76 3PY 0.00290 0.00507 0.01769 -0.00318 0.00525 77 3PZ 0.00700 -0.01122 -0.00399 -0.01884 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 -0.04494 0.43262 20 2PZ -0.00149 -0.00112 0.00764 0.00793 0.39379 21 3S -0.14345 0.24644 -0.07194 0.00073 0.01357 22 3PX 0.02261 -0.04538 0.08553 -0.01351 0.02333 23 3PY 0.00321 0.00028 -0.01655 0.10210 0.00284 24 3PZ -0.00271 0.00243 0.01759 0.00718 0.26153 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 0.02028 -0.00409 -0.00236 29 4XZ 0.00040 -0.00093 -0.00205 -0.00210 0.00148 30 4YZ 0.00003 0.00015 -0.00267 -0.00019 -0.01471 31 3 C 1S 0.02194 -0.04474 0.00119 0.08894 -0.00124 32 2S -0.04474 0.08335 -0.00237 -0.18003 -0.00011 33 2PX 0.00119 -0.00237 0.04664 0.01469 0.02219 34 2PY -0.08894 0.18003 -0.01469 -0.31199 -0.00208 35 2PZ -0.00123 -0.00014 0.02218 0.00213 0.33230 36 3S -0.00708 0.02926 0.01261 -0.14211 0.00785 37 3PX -0.00624 0.01274 0.03364 0.02609 0.01560 38 3PY -0.00862 0.02509 -0.00184 -0.07242 -0.00055 39 3PZ -0.00035 -0.00172 0.01418 0.00158 0.21634 40 4XX 0.00468 -0.01083 -0.00112 0.01629 -0.00083 41 4YY -0.00538 0.01022 0.00200 -0.00658 -0.00097 42 4ZZ 0.00214 -0.00454 -0.00054 0.00688 0.00125 43 4XY 0.00074 -0.00196 0.00982 -0.00453 0.00152 44 4XZ -0.00033 0.00105 -0.00028 -0.00150 -0.00580 45 4YZ -0.00012 -0.00012 0.00092 0.00063 0.01971 46 4 H 1S -0.00125 0.00004 0.00605 0.00572 0.00325 47 2S -0.00064 -0.00200 0.00794 0.00188 0.04947 48 5 H 1S -0.06804 0.13463 -0.18507 0.18496 0.00940 49 2S -0.01826 0.04265 -0.14260 0.15531 0.01128 50 6 H 1S 0.01716 -0.03813 0.00481 0.04710 -0.00033 51 2S 0.01905 -0.04044 0.02246 0.07997 0.00102 52 7 H 1S -0.00636 0.01666 0.02713 0.00755 -0.00319 53 2S -0.00730 0.02012 0.03730 -0.00283 -0.00721 54 8 O 1S -0.00192 0.00452 0.00972 -0.00264 -0.00194 55 2S 0.00765 -0.01533 -0.02113 0.01992 0.00656 56 2PX -0.00786 0.01802 -0.01623 -0.05796 -0.00183 57 2PY 0.02368 -0.05759 -0.02619 0.05324 0.01256 58 2PZ 0.00161 0.00348 -0.01352 -0.00169 -0.15707 59 3S -0.00187 -0.00230 -0.06459 -0.02655 -0.00049 60 3PX -0.00539 0.01090 -0.00575 -0.03674 -0.00409 61 3PY 0.01491 -0.03903 -0.02370 0.03408 0.00403 62 3PZ 0.00024 0.00393 -0.01569 -0.00405 -0.14577 63 4XX 0.00061 -0.00030 0.00242 0.00185 -0.00056 64 4YY 0.00130 -0.00245 0.00073 0.00246 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 -0.00096 0.00003 -0.00713 68 4YZ 0.00004 -0.00019 -0.00069 -0.00038 -0.00180 69 9 O 1S 0.00612 -0.00660 -0.03518 -0.00967 0.00567 70 2S -0.00891 0.00820 0.08215 0.03318 -0.01015 71 2PX 0.06664 -0.14006 -0.30555 -0.13750 0.02699 72 2PY 0.02579 -0.05564 -0.11875 -0.04155 0.02522 73 2PZ -0.00772 0.01998 0.03985 0.01396 0.05516 74 3S 0.00030 -0.01720 0.06251 -0.03323 -0.03255 75 3PX 0.03486 -0.07037 -0.16401 -0.07368 0.00872 76 3PY 0.02167 -0.04317 -0.08253 -0.03044 0.02604 77 3PZ -0.00573 0.01411 0.02508 0.00613 0.00174 78 4XX -0.00580 0.00978 0.00090 0.00909 -0.00113 79 4YY -0.00042 0.00095 0.00639 0.00054 -0.00147 80 4ZZ 0.00321 -0.00453 -0.00369 0.00310 0.00458 81 4XY -0.00591 0.01116 0.01652 -0.00407 -0.00175 82 4XZ 0.00152 -0.00274 -0.00403 -0.00161 -0.01062 83 4YZ 0.00098 -0.00164 -0.00328 -0.00021 -0.00628 21 22 23 24 25 21 3S 0.22593 22 3PX -0.04319 0.03684 23 3PY -0.00826 -0.00129 0.03361 24 3PZ 0.00935 0.01852 0.00181 0.17723 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 0.02925 0.01274 -0.02509 -0.00171 -0.01083 33 2PX 0.01261 0.03364 0.00184 0.01419 -0.00112 34 2PY 0.14212 -0.02609 -0.07242 -0.00155 -0.01629 35 2PZ 0.00783 0.01561 0.00056 0.21633 -0.00083 36 3S -0.02410 0.01494 -0.00794 0.00446 -0.00910 37 3PX 0.01495 0.00575 0.00131 0.01182 0.00268 38 3PY 0.00794 -0.00131 -0.00936 -0.00007 -0.00440 39 3PZ 0.00446 0.01183 0.00008 0.14318 -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 0.00113 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 0.00155 -0.00003 0.01373 -0.00011 46 4 H 1S 0.00868 0.00751 0.00280 0.00843 -0.00199 47 2S 0.00713 0.01017 -0.00071 0.04659 -0.00285 48 5 H 1S 0.12985 -0.06122 0.04498 0.00255 0.00216 49 2S 0.05339 -0.03818 0.03599 0.00429 0.00209 50 6 H 1S -0.05922 0.00667 0.01968 0.00040 0.00403 51 2S -0.05452 0.00653 0.02210 0.00280 0.00711 52 7 H 1S 0.02427 0.01267 0.00910 -0.00480 -0.00149 53 2S 0.02232 0.01227 0.00532 -0.01189 -0.00075 54 8 O 1S -0.02146 -0.00022 0.00891 -0.00118 0.00009 55 2S 0.04446 0.00531 -0.01700 0.00379 0.00020 56 2PX 0.01078 -0.03205 -0.01528 -0.00244 0.00109 57 2PY -0.12566 0.04148 0.05992 0.00853 -0.00113 58 2PZ -0.00716 -0.02497 0.00757 -0.14793 0.00220 59 3S 0.08004 -0.01530 -0.03731 -0.00148 -0.00362 60 3PX 0.00819 -0.01906 -0.01135 -0.00374 0.00084 61 3PY -0.08178 0.02616 0.03976 0.00283 -0.00147 62 3PZ -0.00373 -0.02141 0.00451 -0.12791 0.00142 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 -0.00057 -0.00016 -0.00400 0.00001 68 4YZ -0.00100 -0.00040 0.00058 -0.00299 0.00002 69 9 O 1S 0.02915 0.00815 -0.01334 0.00120 -0.00605 70 2S -0.07842 -0.02319 0.02892 -0.00026 0.01466 71 2PX -0.07313 -0.07346 -0.03694 0.00127 -0.01743 72 2PY -0.05299 0.01569 0.04860 0.01040 -0.02262 73 2PZ 0.01410 0.01103 0.00649 0.01371 0.00630 74 3S -0.10732 -0.03072 0.02226 -0.01645 0.00965 75 3PX -0.03669 -0.03904 -0.01742 -0.00382 -0.00985 76 3PY -0.04143 0.01000 0.03081 0.01285 -0.01477 77 3PZ 0.00905 0.00544 0.00430 -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 -0.00102 0.00111 0.00077 0.00257 -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 0.00010 -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 0.00196 0.00104 0.00012 33 2PX 0.00200 -0.00054 -0.00982 -0.00028 -0.00092 34 2PY 0.00658 -0.00688 -0.00453 0.00150 0.00062 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 0.00163 -0.00582 -0.01626 -0.00041 0.00083 49 2S 0.00074 -0.00141 -0.01327 -0.00037 0.00054 50 6 H 1S -0.00021 0.00083 0.00768 -0.00041 -0.00039 51 2S -0.00316 0.00088 0.00587 -0.00111 -0.00067 52 7 H 1S 0.00079 -0.00099 0.00137 0.00211 0.00143 53 2S 0.00107 -0.00172 0.00263 0.00454 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 -0.00064 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 -0.00006 -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 0.00077 70 2S -0.00472 -0.00426 0.01543 -0.00292 -0.00185 71 2PX 0.00953 0.01156 -0.01843 0.00531 0.00270 72 2PY 0.01696 0.00383 0.01485 0.00380 0.00022 73 2PZ 0.00089 -0.00636 0.00469 0.03071 0.01771 74 3S -0.00175 -0.00243 0.02189 -0.00335 -0.00201 75 3PX 0.00572 0.00586 -0.00874 0.00301 0.00157 76 3PY 0.01111 0.00281 0.00859 0.00284 0.00010 77 3PZ 0.00088 -0.00452 0.00386 0.02206 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 0.00043 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 0.01796 -0.02991 0.34509 34 2PY -0.00897 0.01672 0.04494 0.43261 35 2PZ -0.00149 -0.00111 0.00764 -0.00792 0.39380 36 3S -0.14345 0.24644 -0.07194 -0.00073 0.01358 37 3PX 0.02261 -0.04538 0.08553 0.01351 0.02331 38 3PY -0.00321 -0.00028 0.01656 0.10210 -0.00284 39 3PZ -0.00271 0.00244 0.01761 -0.00717 0.26153 40 4XX -0.01799 -0.00061 0.01474 -0.02038 -0.00184 41 4YY -0.01931 0.00147 -0.01021 0.00875 0.00067 42 4ZZ -0.01088 -0.01795 -0.00282 0.00127 0.00018 43 4XY -0.00388 0.00796 -0.02028 -0.00409 0.00236 44 4XZ 0.00040 -0.00094 -0.00205 0.00210 0.00148 45 4YZ -0.00003 -0.00015 0.00267 -0.00019 0.01471 46 4 H 1S -0.00125 0.00004 0.00604 -0.00572 0.00325 47 2S -0.00064 -0.00200 0.00794 -0.00187 0.04947 48 5 H 1S 0.01716 -0.03813 0.00481 -0.04710 -0.00032 49 2S 0.01905 -0.04044 0.02246 -0.07997 0.00104 50 6 H 1S -0.06804 0.13463 -0.18507 -0.18496 0.00941 51 2S -0.01827 0.04265 -0.14260 -0.15531 0.01128 52 7 H 1S -0.00636 0.01666 0.02713 -0.00755 -0.00319 53 2S -0.00730 0.02012 0.03730 0.00282 -0.00721 54 8 O 1S 0.00612 -0.00660 -0.03518 0.00967 0.00567 55 2S -0.00891 0.00820 0.08215 -0.03318 -0.01016 56 2PX 0.06664 -0.14005 -0.30554 0.13750 0.02701 57 2PY -0.02580 0.05564 0.11875 -0.04155 -0.02522 58 2PZ -0.00773 0.01999 0.03989 -0.01397 0.05515 59 3S 0.00030 -0.01721 0.06251 0.03322 -0.03252 60 3PX 0.03485 -0.07037 -0.16400 0.07368 0.00872 61 3PY -0.02167 0.04316 0.08252 -0.03045 -0.02604 62 3PZ -0.00574 0.01412 0.02511 -0.00614 0.00173 63 4XX -0.00580 0.00978 0.00090 -0.00909 -0.00113 64 4YY -0.00042 0.00095 0.00639 -0.00054 -0.00147 65 4ZZ 0.00321 -0.00453 -0.00369 -0.00310 0.00458 66 4XY 0.00591 -0.01116 -0.01652 -0.00407 0.00175 67 4XZ 0.00152 -0.00274 -0.00404 0.00161 -0.01062 68 4YZ -0.00098 0.00165 0.00328 -0.00021 0.00628 69 9 O 1S -0.00192 0.00452 0.00972 0.00264 -0.00194 70 2S 0.00765 -0.01533 -0.02113 -0.01992 0.00655 71 2PX -0.00786 0.01802 -0.01623 0.05796 -0.00182 72 2PY -0.02368 0.05759 0.02619 0.05324 -0.01256 73 2PZ 0.00161 0.00346 -0.01353 0.00168 -0.15707 74 3S -0.00187 -0.00230 -0.06459 0.02655 -0.00053 75 3PX -0.00539 0.01090 -0.00574 0.03674 -0.00407 76 3PY -0.01491 0.03903 0.02370 0.03408 -0.00403 77 3PZ 0.00024 0.00392 -0.01569 0.00403 -0.14577 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 -0.00096 -0.00003 -0.00713 83 4YZ -0.00004 0.00019 0.00069 -0.00038 0.00180 36 37 38 39 40 36 3S 0.22593 37 3PX -0.04318 0.03684 38 3PY 0.00826 0.00129 0.03361 39 3PZ 0.00935 0.01851 -0.00180 0.17724 40 4XX -0.00289 0.00098 -0.00353 -0.00062 0.00269 41 4YY 0.00264 -0.00089 0.00053 -0.00011 -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 -0.00028 -0.00013 45 4YZ -0.00013 0.00117 -0.00009 0.01008 -0.00003 46 4 H 1S 0.00868 0.00750 -0.00280 0.00843 -0.00199 47 2S 0.00713 0.01015 0.00072 0.04659 -0.00285 48 5 H 1S -0.05922 0.00667 -0.01968 0.00041 0.00403 49 2S -0.05452 0.00653 -0.02210 0.00282 0.00711 50 6 H 1S 0.12985 -0.06122 -0.04497 0.00255 0.00216 51 2S 0.05339 -0.03818 -0.03599 0.00428 0.00210 52 7 H 1S 0.02427 0.01267 -0.00911 -0.00481 -0.00149 53 2S 0.02232 0.01228 -0.00532 -0.01189 -0.00075 54 8 O 1S 0.02915 0.00815 0.01334 0.00120 -0.00605 55 2S -0.07842 -0.02319 -0.02892 -0.00026 0.01466 56 2PX -0.07313 -0.07346 0.03694 0.00127 -0.01743 57 2PY 0.05299 -0.01569 0.04860 -0.01040 0.02262 58 2PZ 0.01414 0.01108 -0.00648 0.01370 0.00631 59 3S -0.10732 -0.03072 -0.02226 -0.01642 0.00965 60 3PX -0.03669 -0.03904 0.01742 -0.00382 -0.00985 61 3PY 0.04143 -0.01000 0.03081 -0.01284 0.01477 62 3PZ 0.00907 0.00548 -0.00430 -0.01543 0.00424 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 -0.00891 -0.00117 0.00009 70 2S 0.04447 0.00531 0.01700 0.00379 0.00020 71 2PX 0.01079 -0.03205 0.01528 -0.00243 0.00109 72 2PY 0.12566 -0.04148 0.05992 -0.00853 0.00113 73 2PZ -0.00715 -0.02492 -0.00757 -0.14793 0.00221 74 3S 0.08004 -0.01530 0.03731 -0.00152 -0.00362 75 3PX 0.00819 -0.01905 0.01135 -0.00373 0.00084 76 3PY 0.08177 -0.02616 0.03976 -0.00282 0.00147 77 3PZ -0.00372 -0.02138 -0.00451 -0.12791 0.00143 78 4XX 0.00001 0.00171 -0.00089 -0.00029 -0.00009 79 4YY -0.00736 0.00217 -0.00281 0.00057 0.00029 80 4ZZ -0.00096 -0.00065 -0.00103 0.00004 0.00025 81 4XY 0.00089 0.00197 0.00101 -0.00006 -0.00057 82 4XZ -0.00022 -0.00057 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 -0.00010 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 0.00074 -0.00141 0.01327 -0.00037 -0.00054 52 7 H 1S 0.00079 -0.00099 -0.00137 0.00211 -0.00143 53 2S 0.00107 -0.00172 -0.00263 0.00454 -0.00237 54 8 O 1S 0.00208 0.00209 0.00677 0.00132 -0.00078 55 2S -0.00472 -0.00426 -0.01543 -0.00292 0.00185 56 2PX 0.00952 0.01156 0.01843 0.00531 -0.00270 57 2PY -0.01696 -0.00383 0.01485 -0.00381 0.00022 58 2PZ 0.00089 -0.00637 -0.00470 0.03071 -0.01771 59 3S -0.00175 -0.00243 -0.02189 -0.00335 0.00201 60 3PX 0.00572 0.00585 0.00874 0.00302 -0.00158 61 3PY -0.01111 -0.00280 0.00859 -0.00284 0.00010 62 3PZ 0.00088 -0.00453 -0.00386 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 0.00064 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 -0.00471 -0.00027 -0.00320 -0.00082 0.00127 77 3PZ 0.00100 -0.00038 0.00066 0.00473 -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 0.22358 47 2S 0.18665 0.20437 48 5 H 1S -0.00161 -0.00439 0.21353 49 2S -0.00188 -0.00256 0.14953 0.11909 50 6 H 1S -0.00161 -0.00439 -0.00652 0.00100 0.21353 51 2S -0.00188 -0.00257 0.00100 0.00836 0.14953 52 7 H 1S -0.04237 -0.08507 -0.00611 -0.01339 -0.00611 53 2S -0.07856 -0.11081 -0.01411 -0.02068 -0.01411 54 8 O 1S 0.00816 0.00144 -0.00350 -0.00278 0.01455 55 2S -0.01982 -0.00458 0.01121 0.01116 -0.03122 56 2PX -0.02571 -0.03391 -0.03044 -0.05174 0.04062 57 2PY -0.01327 -0.03193 0.02439 0.05729 0.02129 58 2PZ -0.08130 -0.18460 0.00451 -0.00341 -0.00832 59 3S -0.03849 -0.00768 0.01226 0.00159 -0.06994 60 3PX -0.01965 -0.02238 -0.01999 -0.03195 0.02138 61 3PY -0.00927 -0.02028 0.01723 0.03818 0.01342 62 3PZ -0.07449 -0.15049 0.00421 -0.00266 -0.00777 63 4XX 0.00163 0.00079 -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 0.00112 -0.00340 0.00027 0.00029 -0.00047 69 9 O 1S 0.00816 0.00144 0.01455 0.01801 -0.00350 70 2S -0.01982 -0.00458 -0.03122 -0.03791 0.01121 71 2PX -0.02570 -0.03390 0.04062 0.06395 -0.03044 72 2PY 0.01328 0.03193 -0.02129 -0.02868 -0.02439 73 2PZ -0.08130 -0.18460 -0.00831 -0.01591 0.00451 74 3S -0.03850 -0.00771 -0.06994 -0.07381 0.01226 75 3PX -0.01964 -0.02236 0.02138 0.03154 -0.01999 76 3PY 0.00927 0.02029 -0.01342 -0.01520 -0.01723 77 3PZ -0.07449 -0.15049 -0.00777 -0.01384 0.00421 78 4XX 0.00163 0.00079 0.00635 0.00267 -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 0.00070 -0.00027 51 52 53 54 55 51 2S 0.11909 52 7 H 1S -0.01338 0.22295 53 2S -0.02068 0.16725 0.15029 54 8 O 1S 0.01801 0.01105 0.00665 2.07553 55 2S -0.03791 -0.02532 -0.01463 -0.17846 0.50669 56 2PX 0.06395 -0.03342 -0.04307 -0.01325 0.02538 57 2PY 0.02868 -0.01499 -0.03400 0.03971 -0.07608 58 2PZ -0.01590 0.05537 0.11511 0.00785 -0.01374 59 3S -0.07380 -0.04880 -0.02419 -0.24224 0.58774 60 3PX 0.03154 -0.02098 -0.02090 -0.01153 0.02256 61 3PY 0.01520 -0.00733 -0.01860 0.02601 -0.05076 62 3PZ -0.01384 0.05078 0.09349 0.00533 -0.00975 63 4XX 0.00267 0.00590 0.00478 -0.01783 0.00300 64 4YY 0.00208 -0.00015 -0.00241 -0.01287 -0.00769 65 4ZZ 0.00162 -0.00035 0.00040 -0.01142 -0.01060 66 4XY 0.00587 0.00197 -0.00031 -0.00205 0.00455 67 4XZ 0.00056 -0.00391 -0.00468 -0.00032 0.00055 68 4YZ -0.00070 -0.00103 0.00138 -0.00015 0.00041 69 9 O 1S -0.00278 0.01105 0.00664 0.00085 -0.00178 70 2S 0.01116 -0.02532 -0.01463 -0.00178 0.00513 71 2PX -0.05174 -0.03342 -0.04308 -0.00956 0.01633 72 2PY -0.05729 0.01499 0.03400 -0.01085 0.02742 73 2PZ -0.00338 0.05537 0.11511 -0.00308 0.00750 74 3S 0.00159 -0.04879 -0.02418 -0.01181 0.02416 75 3PX -0.03195 -0.02098 -0.02091 -0.01123 0.02294 76 3PY -0.03818 0.00733 0.01859 -0.00491 0.01281 77 3PZ -0.00264 0.05078 0.09349 -0.00315 0.00691 78 4XX -0.00081 0.00590 0.00478 0.00021 -0.00029 79 4YY 0.00331 -0.00015 -0.00241 0.00039 -0.00120 80 4ZZ 0.00012 -0.00035 0.00039 -0.00033 0.00113 81 4XY -0.00025 -0.00197 0.00031 0.00116 -0.00274 82 4XZ -0.00026 -0.00391 -0.00468 -0.00018 0.00020 83 4YZ -0.00029 0.00103 -0.00138 0.00003 -0.00004 56 57 58 59 60 56 2PX 0.53914 57 2PY -0.04166 0.66469 58 2PZ 0.00410 -0.02828 0.82413 59 3S 0.07487 -0.20851 -0.04684 0.73074 60 3PX 0.27917 -0.05403 0.00525 0.05754 0.14727 61 3PY -0.04618 0.42287 -0.02578 -0.13344 -0.04401 62 3PZ 0.00287 -0.02631 0.58897 -0.02834 0.00484 63 4XX -0.01160 -0.00485 0.00003 0.00207 -0.00573 64 4YY 0.00065 0.04119 -0.00255 -0.01654 -0.00180 65 4ZZ 0.00158 -0.00707 0.00948 -0.01131 0.00094 66 4XY 0.02467 -0.00839 0.00050 0.00678 0.01292 67 4XZ 0.00515 0.00014 -0.01248 0.00205 0.00270 68 4YZ -0.00006 0.00455 0.03212 -0.00209 -0.00026 69 9 O 1S -0.00956 0.01085 -0.00308 -0.01181 -0.01123 70 2S 0.01633 -0.02742 0.00749 0.02416 0.02294 71 2PX -0.01352 0.00433 0.01443 0.07818 -0.00220 72 2PY -0.00433 0.13627 -0.00504 0.06336 -0.00370 73 2PZ 0.01443 0.00504 0.04998 0.02932 0.02281 74 3S 0.07819 -0.06336 0.02937 0.07640 0.06051 75 3PX -0.00220 0.00371 0.02279 0.06051 0.00208 76 3PY -0.01063 0.10628 -0.01035 0.03293 -0.00712 77 3PZ 0.01658 0.00230 0.05011 0.02549 0.02014 78 4XX -0.00458 -0.00463 0.00161 -0.00084 -0.00235 79 4YY 0.00056 0.00239 0.00072 -0.00540 -0.00023 80 4ZZ -0.00234 0.00073 -0.00200 0.00139 -0.00134 81 4XY 0.00039 -0.00393 -0.00136 -0.00418 0.00029 82 4XZ -0.00032 -0.00067 0.00120 0.00081 -0.00026 83 4YZ -0.00102 0.00133 -0.00150 -0.00041 -0.00112 61 62 63 64 65 61 3PY 0.27081 62 3PZ -0.02111 0.42628 63 4XX -0.00244 0.00020 0.00097 64 4YY 0.02577 -0.00223 -0.00038 0.00295 65 4ZZ -0.00465 0.00634 0.00008 -0.00030 0.00070 66 4XY -0.00627 0.00034 -0.00030 -0.00034 0.00022 67 4XZ 0.00019 -0.00832 -0.00014 0.00005 -0.00016 68 4YZ 0.00244 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 0.01063 0.01658 -0.00458 0.00056 -0.00234 72 2PY 0.10628 -0.00229 0.00463 -0.00239 -0.00073 73 2PZ 0.01035 0.05011 0.00162 0.00073 -0.00200 74 3S -0.03293 0.02554 -0.00084 -0.00540 0.00139 75 3PX 0.00712 0.02013 -0.00235 -0.00024 -0.00134 76 3PY 0.08039 -0.00726 0.00266 -0.00017 -0.00075 77 3PZ 0.00726 0.05103 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 0.00075 -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 0.00087 -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 2.07553 70 2S 0.00274 0.00020 0.00004 -0.17846 0.50669 71 2PX -0.00039 -0.00032 0.00102 -0.01325 0.02539 72 2PY -0.00393 0.00067 0.00133 -0.03971 0.07608 73 2PZ 0.00136 0.00120 0.00150 0.00784 -0.01373 74 3S 0.00418 0.00082 0.00041 -0.24224 0.58774 75 3PX -0.00029 -0.00026 0.00112 -0.01153 0.02257 76 3PY -0.00303 0.00033 0.00087 -0.02601 0.05076 77 3PZ 0.00117 0.00126 0.00079 0.00532 -0.00974 78 4XX -0.00001 -0.00007 -0.00003 -0.01783 0.00300 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 0.00055 83 4YZ -0.00010 -0.00005 -0.00020 0.00015 -0.00041 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.04166 0.66468 73 2PZ 0.00408 0.02826 0.82414 74 3S 0.07488 0.20851 -0.04678 0.73074 75 3PX 0.27918 0.05403 0.00522 0.05754 0.14727 76 3PY 0.04618 0.42286 0.02575 0.13344 0.04401 77 3PZ 0.00285 0.02629 0.58898 -0.02829 0.00482 78 4XX -0.01160 0.00485 0.00003 0.00207 -0.00573 79 4YY 0.00066 -0.04119 -0.00255 -0.01654 -0.00180 80 4ZZ 0.00158 0.00707 0.00948 -0.01131 0.00094 81 4XY -0.02467 -0.00839 -0.00050 -0.00678 -0.01292 82 4XZ 0.00515 -0.00014 -0.01248 0.00205 0.00270 83 4YZ 0.00007 0.00455 -0.03212 0.00209 0.00026 76 77 78 79 80 76 3PY 0.27080 77 3PZ 0.02109 0.42628 78 4XX 0.00244 0.00020 0.00097 79 4YY -0.02577 -0.00223 -0.00038 0.00295 80 4ZZ 0.00465 0.00633 0.00008 -0.00030 0.00070 81 4XY -0.00627 -0.00034 0.00030 0.00034 -0.00022 82 4XZ -0.00019 -0.00832 -0.00014 0.00005 -0.00016 83 4YZ 0.00244 -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 0.38761 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46474 6 3S -0.02758 0.21064 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07930 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 0.08917 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 0.00000 -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 0.00000 -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 0.00048 -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 0.01048 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 0.00016 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 0.03448 0.05320 0.00000 0.04943 53 2S -0.00124 0.01859 0.02807 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 0.02060 0.02315 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 0.01982 0.00053 61 3PY -0.00294 0.02878 0.02787 0.01972 0.00172 62 3PZ -0.00006 0.00073 0.00043 0.00141 -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 0.00018 0.00443 0.00802 0.00023 71 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 72 2PY -0.00021 0.01228 0.02060 0.02316 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 0.00640 -0.00099 0.01982 0.00053 76 3PY -0.00294 0.02878 0.02787 0.01972 0.00172 77 3PZ -0.00006 0.00073 0.00043 0.00141 -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 0.00149 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 0.22947 7 3PX 0.00000 0.05580 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.00000 0.00000 0.00000 0.06717 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 -0.00126 -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 -0.00122 -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 -0.00126 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00370 -0.00319 -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 -0.00122 -0.00280 -0.00207 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00070 -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 0.02818 0.00236 0.00000 0.02413 -0.00239 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00113 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 0.03980 0.03048 0.00000 0.01896 0.00194 53 2S 0.02222 0.02515 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 -0.00334 -0.00001 -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 0.00060 0.00005 -0.00016 71 2PX 0.00293 -0.00125 0.00877 0.00011 -0.00038 72 2PY 0.00984 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 -0.00334 -0.00001 -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 -0.00364 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 -0.00079 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 0.00100 0.00129 59 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 60 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 61 3PY -0.00076 -0.00140 0.00183 0.00011 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 0.00001 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 0.00068 0.00003 0.00019 72 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 73 2PZ 0.00028 0.00010 0.00021 0.00100 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 0.00011 0.00013 77 3PZ 0.00052 -0.00017 0.00014 0.00203 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 0.00001 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 0.43262 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39379 21 3S -0.02643 0.20018 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04873 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 0.14901 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 0.05229 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05229 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04022 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 0.01421 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 0.00376 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00023 -0.00001 0.00061 48 5 H 1S -0.00234 0.03784 0.05129 0.04712 0.00013 49 2S -0.00171 0.02053 0.02790 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 -0.00009 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 0.05159 0.01118 0.00058 72 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 73 2PZ 0.00000 0.00024 0.00086 0.00011 0.00252 74 3S 0.00001 -0.00481 0.01651 -0.00329 0.00086 75 3PX -0.00367 0.03263 0.04214 0.01284 0.00041 76 3PY -0.00085 0.00751 0.01438 -0.00433 0.00045 77 3PZ -0.00006 0.00065 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 0.00155 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 21 22 23 24 25 21 3S 0.22593 22 3PX 0.00000 0.03684 23 3PY 0.00000 0.00000 0.03361 24 3PZ 0.00000 0.00000 0.00000 0.17723 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 -0.01414 0.00000 0.00481 0.00000 -0.00238 37 3PX 0.00000 0.00337 0.00000 0.00000 0.00000 38 3PY 0.00481 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08403 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 0.00003 0.00370 -0.00009 48 5 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 49 2S 0.03789 0.01631 0.01413 0.00009 0.00084 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 0.00031 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00167 -0.00016 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 0.00060 -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 -0.00285 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 -0.01853 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 0.00061 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00678 0.00298 0.00003 0.00378 72 2PY 0.00245 -0.00126 0.00448 0.00008 0.00270 73 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 74 3S -0.05035 -0.01784 0.00485 0.00096 0.00305 75 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01160 0.00027 0.00333 77 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00025 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 0.00376 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 0.00045 -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 0.00276 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 -0.00043 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 0.34509 34 2PY 0.00000 0.00000 0.00000 0.43261 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 0.04873 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14901 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 0.00061 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 0.05129 0.04712 0.00013 51 2S -0.00171 0.02053 0.02790 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 0.01312 0.00199 0.00016 56 2PX -0.00036 0.01713 0.05159 0.01118 0.00059 57 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 58 2PZ 0.00000 0.00024 0.00087 0.00011 0.00252 59 3S 0.00001 -0.00481 0.01651 -0.00329 0.00086 60 3PX -0.00367 0.03262 0.04214 0.01284 0.00041 61 3PY -0.00085 0.00751 0.01438 -0.00433 0.00045 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 0.00155 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 -0.00009 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 0.22593 37 3PX 0.00000 0.03684 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17724 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 0.02323 0.01569 0.00005 0.00067 51 2S 0.03789 0.01631 0.01413 0.00009 0.00084 52 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00167 -0.00016 0.00037 -0.00001 54 8 O 1S 0.00112 0.00061 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 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 0.00017 0.00024 0.00005 0.00165 0.00020 59 3S -0.05035 -0.01783 0.00485 0.00095 0.00305 60 3PX 0.01684 0.00435 0.00371 -0.00022 0.00372 61 3PY 0.00713 -0.00213 0.01160 0.00027 0.00333 62 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00025 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 -0.00290 -0.00007 -0.00003 76 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 77 3PZ -0.00005 -0.00039 -0.00012 -0.01853 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 0.00008 0.00002 56 2PX -0.00073 -0.00047 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 -0.00043 0.00202 0.00008 0.00002 60 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 61 3PY -0.00061 -0.00035 0.00110 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 0.00026 -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 0.22358 47 2S 0.12287 0.20437 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00005 0.09843 0.11909 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 -0.04314 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 -0.00346 -0.00017 -0.00052 0.00003 77 3PZ -0.00519 -0.02719 -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 0.00007 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 0.11010 0.15029 54 8 O 1S 0.00017 0.00000 0.00007 2.07553 55 2S -0.00253 -0.00005 -0.00105 -0.04170 0.50669 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 0.44882 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 -0.00105 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 -0.00200 -0.00490 -0.00001 0.00034 75 3PX 0.00093 -0.00198 -0.00509 0.00000 0.00000 76 3PY 0.00135 -0.00049 -0.00318 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 0.53914 57 2PY 0.00000 0.66469 58 2PZ 0.00000 0.00000 0.82413 59 3S 0.00000 0.00000 0.00000 0.73074 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 0.29538 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 -0.00119 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 -0.00579 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 0.42628 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 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50669 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 0.44882 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 0.53914 72 2PY 0.00000 0.66468 73 2PZ 0.00000 0.00000 0.82414 74 3S 0.00000 0.00000 0.00000 0.73074 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 76 3PY 0.00000 0.21207 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29539 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 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 0.27080 77 3PZ 0.00000 0.42628 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 0.67255 4 2PY 0.53052 5 2PZ 0.78002 6 3S 0.45824 7 3PX 0.18289 8 3PY 0.09873 9 3PZ 0.29805 10 4XX 0.00608 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44911 22 3PX 0.11662 23 3PY 0.16230 24 3PZ 0.43845 25 4XX 0.01377 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62554 34 2PY 0.77079 35 2PZ 0.64302 36 3S 0.44912 37 3PX 0.11662 38 3PY 0.16230 39 3PZ 0.43846 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 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 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53975 53 2S 0.30150 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96237 58 2PZ 1.13058 59 3S 1.00045 60 3PX 0.40388 61 3PY 0.56003 62 3PZ 0.68730 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 0.90235 71 2PX 0.81763 72 2PY 0.96236 73 2PZ 1.13059 74 3S 1.00045 75 3PX 0.40389 76 3PY 0.56002 77 3PZ 0.68731 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01418 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 4.655089 -0.060701 -0.060698 0.352135 0.006379 0.006379 2 C -0.060701 4.824582 0.629381 0.007491 0.372553 -0.041801 3 C -0.060698 0.629381 4.824594 0.007487 -0.041801 0.372555 4 H 0.352135 0.007491 0.007487 0.673677 -0.000051 -0.000052 5 H 0.006379 0.372553 -0.041801 -0.000051 0.529478 0.000924 6 H 0.006379 -0.041801 0.372555 -0.000052 0.000924 0.529478 7 H 0.370642 0.004575 0.004578 -0.067043 -0.000197 -0.000197 8 O 0.264425 -0.046102 0.249821 -0.054123 0.002674 -0.034816 9 O 0.264418 0.249824 -0.046098 -0.054125 -0.034817 0.002674 7 8 9 1 C 0.370642 0.264425 0.264418 2 C 0.004575 -0.046102 0.249824 3 C 0.004578 0.249821 -0.046098 4 H -0.067043 -0.054123 -0.054125 5 H -0.000197 0.002674 -0.034817 6 H -0.000197 -0.034816 0.002674 7 H 0.593439 -0.032271 -0.032271 8 O -0.032271 8.165764 -0.042684 9 O -0.032271 -0.042684 8.165771 Mulliken charges: 1 1 C 0.201934 2 C 0.060199 3 C 0.060182 4 H 0.134605 5 H 0.164858 6 H 0.164857 7 H 0.158746 8 O -0.472688 9 O -0.472693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495285 2 C 0.225057 3 C 0.225038 8 O -0.472688 9 O -0.472693 APT charges: 1 1 C 0.770084 2 C 0.237592 3 C 0.237576 4 H -0.097181 5 H 0.082461 6 H 0.082461 7 H -0.046172 8 O -0.633406 9 O -0.633415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626731 2 C 0.320054 3 C 0.320036 8 O -0.633406 9 O -0.633415 Electronic spatial extent (au): = 296.4309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3871 Tot= 0.7096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0485 YY= -30.8551 ZZ= -29.5570 XY= -0.0001 XZ= -0.1001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7717 YY= -3.0349 ZZ= -1.7368 XY= -0.0001 XZ= -0.1001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0993 YYY= 0.0002 ZZZ= -0.8343 XYY= -6.3064 XXY= -0.0001 XXZ= -0.3975 XZZ= 3.2719 YZZ= 0.0000 YYZ= 0.3635 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6602 YYYY= -155.0380 ZZZZ= -35.1721 XXXY= 0.0002 XXXZ= -3.0388 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 0.1106 ZZZY= 0.0001 XXYY= -46.7626 XXZZ= -36.6562 YYZZ= -32.2952 XXYZ= -0.0004 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776646718750D+02 E-N=-9.803349916365D+02 KE= 2.647884461983D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176766 29.026892 2 O -19.176762 29.027137 3 O -10.292833 15.888546 4 O -10.235170 15.873854 5 O -10.234269 15.887496 6 O -1.109337 2.289695 7 O -1.013666 2.786239 8 O -0.769480 1.767350 9 O -0.650071 1.926318 10 O -0.613127 1.765251 11 O -0.539382 1.341846 12 O -0.505170 1.277446 13 O -0.452074 1.630969 14 O -0.441433 1.749912 15 O -0.388715 2.034577 16 O -0.367138 2.412082 17 O -0.352464 1.370572 18 O -0.337717 2.362205 19 O -0.195921 1.975837 20 V 0.037959 1.654359 21 V 0.115621 1.811104 22 V 0.119244 1.062786 23 V 0.130581 1.302706 24 V 0.141140 1.852018 25 V 0.166530 1.457483 26 V 0.166783 1.208566 27 V 0.194709 2.514571 28 V 0.324182 1.769960 29 V 0.391480 2.410122 30 V 0.482866 1.804257 31 V 0.518160 2.098883 32 V 0.533213 2.401409 33 V 0.545197 2.660859 34 V 0.580456 1.856015 35 V 0.604324 2.568256 36 V 0.622941 2.167922 37 V 0.668656 2.012152 38 V 0.729477 2.130014 39 V 0.809657 2.682877 40 V 0.827838 2.796757 41 V 0.832511 2.633905 42 V 0.868419 2.432649 43 V 0.898913 2.691923 44 V 0.960091 3.301989 45 V 1.007014 2.498344 46 V 1.034348 2.498036 47 V 1.057483 3.079702 48 V 1.059642 2.787093 49 V 1.153617 2.738048 50 V 1.213444 2.662389 51 V 1.287152 3.091206 52 V 1.393912 2.491824 53 V 1.441311 2.704967 54 V 1.454269 2.736734 55 V 1.518197 2.852343 56 V 1.571301 2.712089 57 V 1.685415 2.815872 58 V 1.716405 2.747155 59 V 1.861229 3.319212 60 V 1.911305 3.618790 61 V 1.937168 3.620936 62 V 1.979457 3.840290 63 V 1.993151 3.554260 64 V 2.064034 3.605024 65 V 2.142464 3.557331 66 V 2.187387 3.889330 67 V 2.242677 3.531723 68 V 2.267436 3.591106 69 V 2.377971 3.637078 70 V 2.420505 3.728362 71 V 2.522703 3.775944 72 V 2.551342 4.350619 73 V 2.689505 4.423474 74 V 2.715870 4.284165 75 V 2.728550 4.876703 76 V 2.868656 4.608980 77 V 2.904554 4.700029 78 V 3.102638 4.777184 79 V 3.911380 10.626554 80 V 4.029260 11.035421 81 V 4.145979 10.299023 82 V 4.293931 10.139397 83 V 4.337303 10.004327 Total kinetic energy from orbitals= 2.647884461983D+02 Exact polarizability: 40.132 0.000 37.495 0.077 -0.001 22.090 Approx polarizability: 51.837 0.000 68.278 -0.488 -0.002 30.555 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 --- -0.0007 0.0014 0.0018 1.4180 5.0026 5.8241 Low frequencies --- 152.2730 509.6926 715.4769 Diagonal vibrational polarizability: 4.9492753 3.8900179 16.6273028 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 -- 152.2729 509.6926 715.4769 Red. masses -- 2.6205 4.5518 1.4415 Frc consts -- 0.0358 0.6967 0.4348 IR Inten -- 11.2934 0.1346 44.3187 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 0.06 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 -- 724.7284 780.2475 885.4991 Red. masses -- 3.6594 1.2719 8.1852 Frc consts -- 1.1324 0.4562 3.7814 IR Inten -- 12.9527 0.2015 15.8717 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 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 0.22 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 0.13 -0.22 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 0.24 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 -- 944.0098 1008.9693 1023.8802 Red. masses -- 3.4664 4.6333 5.4005 Frc consts -- 1.8200 2.7790 3.3357 IR Inten -- 90.8986 15.8121 15.8586 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 0.50 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 -- 1121.0812 1167.2018 1205.5695 Red. masses -- 1.7679 1.5615 2.3250 Frc consts -- 1.3091 1.2533 1.9909 IR Inten -- 34.1103 14.4449 171.2781 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 0.10 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 -- 1220.6308 1315.5786 1466.7818 Red. masses -- 1.0787 1.2805 1.3629 Frc consts -- 0.9470 1.3058 1.7276 IR Inten -- 0.7418 2.4734 8.3178 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 -- 1567.4838 1702.6603 2973.7177 Red. masses -- 1.1056 5.8156 1.0725 Frc consts -- 1.6004 9.9335 5.5877 IR Inten -- 7.2808 29.6522 125.8614 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 -- 3115.1197 3300.8430 3326.2057 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2757 6.9878 7.2550 IR Inten -- 50.3443 1.4524 1.6062 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 -- 201.59960 210.81707 397.24781 X 0.00005 0.99999 0.00425 Y 1.00000 -0.00005 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41085 0.21803 Rotational constants (GHZ): 8.95211 8.56070 4.54311 Zero-point vibrational energy 180801.5 (Joules/Mol) 43.21260 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.09 733.33 1029.41 1042.72 1122.60 (Kelvin) 1274.03 1358.22 1451.68 1473.13 1612.98 1679.34 1734.54 1756.21 1892.82 2110.37 2255.26 2449.75 4278.51 4481.96 4749.17 4785.66 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041834 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.744 Vibration 1 0.619 1.900 2.644 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572512D-19 -19.242215 -44.306838 Total V=0 0.270894D+13 12.432800 28.627579 Vib (Bot) 0.512348D-31 -31.290435 -72.048890 Vib (Bot) 1 0.133074D+01 0.124092 0.285733 Vib (Bot) 2 0.319671D+00 -0.495297 -1.140463 Vib (V=0) 0.242426D+01 0.384580 0.885527 Vib (V=0) 1 0.192157D+01 0.283656 0.653142 Vib (V=0) 2 0.109346D+01 0.038801 0.089343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465131D+05 4.667575 10.747488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023936 -0.000003028 0.000007132 2 6 -0.000014546 -0.000017718 0.000011324 3 6 -0.000018162 0.000019863 -0.000007063 4 1 -0.000005788 0.000002964 -0.000002805 5 1 0.000004321 0.000004009 0.000001371 6 1 0.000003322 -0.000003173 -0.000001539 7 1 -0.000004632 -0.000001912 0.000000031 8 8 0.000010267 -0.000012471 0.000000911 9 8 0.000001283 0.000011467 -0.000009362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023936 RMS 0.000009961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016992 RMS 0.000005170 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 --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09255 0.10351 0.10679 0.11508 0.12083 Eigenvalues --- 0.20763 0.26509 0.26678 0.29229 0.32173 Eigenvalues --- 0.34979 0.37906 0.38483 0.38967 0.42469 Eigenvalues --- 0.58838 Angle between quadratic step and forces= 71.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011090 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 0.00000 0.00000 -0.00002 -0.00002 2.08616 R2 2.06622 0.00000 0.00000 -0.00002 -0.00002 2.06620 R3 2.69847 0.00001 0.00000 0.00002 0.00002 2.69849 R4 2.69847 0.00001 0.00000 0.00002 0.00002 2.69849 R5 2.51356 -0.00001 0.00000 -0.00002 -0.00002 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62556 0.00001 0.00000 0.00004 0.00004 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62555 0.00002 0.00000 0.00005 0.00005 2.62560 A1 1.93576 0.00000 0.00000 0.00007 0.00007 1.93583 A2 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A3 1.91022 0.00000 0.00000 -0.00003 -0.00003 1.91019 A4 1.91596 0.00000 0.00000 -0.00002 -0.00002 1.91594 A5 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A6 1.87474 0.00000 0.00000 -0.00003 -0.00003 1.87472 A7 2.31352 0.00001 0.00000 0.00006 0.00006 2.31358 A8 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A9 2.04067 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A10 2.31353 0.00000 0.00000 0.00005 0.00005 2.31358 A11 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A12 2.04067 -0.00001 0.00000 -0.00005 -0.00005 2.04062 A13 1.81623 0.00000 0.00000 -0.00003 -0.00003 1.81621 A14 1.81624 0.00000 0.00000 -0.00003 -0.00003 1.81621 D1 1.75533 0.00000 0.00000 -0.00026 -0.00026 1.75507 D2 -2.39943 0.00000 0.00000 -0.00019 -0.00019 -2.39962 D3 -0.31702 0.00000 0.00000 -0.00021 -0.00021 -0.31723 D4 -1.75539 0.00000 0.00000 0.00032 0.00032 -1.75507 D5 2.39937 0.00000 0.00000 0.00025 0.00025 2.39962 D6 0.31694 0.00000 0.00000 0.00029 0.00029 0.31723 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 3.09278 0.00000 0.00000 0.00003 0.00003 3.09281 D9 -3.09289 0.00000 0.00000 0.00008 0.00008 -3.09281 D10 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D11 -0.19812 -0.00001 0.00000 -0.00026 -0.00026 -0.19838 D12 2.98368 0.00000 0.00000 -0.00017 -0.00017 2.98351 D13 0.19833 0.00000 0.00000 0.00005 0.00005 0.19838 D14 -2.98360 0.00000 0.00000 0.00010 0.00010 -2.98351 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.812978D-09 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) 1.428 -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) 110.9109 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4458 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4475 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7763 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7752 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4149 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5551 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4703 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9221 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5554 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4698 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9219 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0626 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.063 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.573 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4774 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1639 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5764 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4737 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1594 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2033 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2095 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0079 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3515 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9522 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3638 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C3H4O2|BT1215|05-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,1.1353977609,-0.0000082208,0.107 5029065|C,-0.9826334973,0.6650644321,0.034787576|C,-0.9826348854,-0.66 50557373,0.0348547348|H,1.527927303,-0.0000585281,1.1393148594|H,-1.77 61677464,1.3943866654,0.071302481|H,-1.7761679984,-1.3943765772,0.0714 200704|H,1.9512736857,0.0000178087,-0.6204145541|O,0.3131658174,-1.150 9484717,-0.0883861339|O,0.3131855605,1.1509546289,-0.08832294||Version =EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=6.300e-009|RMSF=9.961 e-006|ZeroPoint=0.0688637|Thermal=0.0731143|Dipole=-0.2347224,-0.00000 04,0.1511153|DipoleDeriv=1.0430291,-0.0000083,0.1438119,-0.000014,0.53 42097,0.0000057,0.2139707,0.0000066,0.7330131,0.563982,0.348537,-0.056 5359,0.3133562,0.2655172,-0.0273093,-0.0509999,-0.0907544,-0.1167223,0 .5639628,-0.3485207,-0.0565626,-0.3133574,0.2654987,0.0272851,-0.05097 ,0.0908507,-0.1167342,-0.0892258,-0.0000001,-0.0396982,0.0000097,0.029 6069,0.0000083,-0.166393,0.0000098,-0.2319237,0.0126281,0.0308213,0.00 84992,0.0416396,0.0662816,0.0011579,0.01122,-0.0014572,0.1684748,0.012 6257,-0.0308212,0.0085082,-0.0416393,0.066282,-0.0011499,0.0112029,0.0 01432,0.1684741,-0.1187419,-0.0000017,0.0648783,-0.0000028,0.0473953,0 .0000015,0.0987904,0.0000024,-0.0671694,-0.9941255,0.3638505,-0.036462 ,-0.1264729,-0.6373855,-0.090669,-0.0334016,-0.1074295,-0.2687069,-0.9 941343,-0.3638567,-0.0364389,0.1264808,-0.6374058,0.0906698,-0.0334195 ,0.1073396,-0.2687054|Polar=40.1305346,-0.0000082,37.4952425,0.1662478 ,-0.0008492,22.0913228|PG=C01 [X(C3H4O2)]|NImag=0||0.64868433,-0.00000 139,0.34941222,-0.04613114,-0.00000931,0.62432384,-0.05387913,0.060914 93,0.00731693,0.61261768,0.02886872,0.00732845,-0.00031783,-0.15568360 ,0.93058869,-0.00117987,-0.01276955,0.00224940,-0.02818560,-0.00138429 ,0.08851514,-0.05388072,-0.06091237,0.00732095,-0.06210723,0.02197078, -0.00677625,0.61262434,-0.02886730,0.00732630,0.00032131,-0.02197408,- 0.55067224,0.00457427,0.15567970,0.93058675,-0.00118147,0.01277723,0.0 0224972,-0.00678042,-0.00453596,-0.04601771,-0.02821050,0.00133928,0.0 8851551,-0.08183886,0.00000298,-0.05727935,0.00254067,0.00162122,0.001 33313,0.00254103,-0.00162082,0.00133364,0.08839950,0.00000350,-0.04435 356,0.00001008,-0.00798933,-0.00285862,0.00474949,0.00798870,-0.002857 60,-0.00475010,-0.00000302,0.06338981,-0.06343877,0.00000986,-0.271784 40,-0.00114039,-0.00177830,-0.00085764,-0.00113999,0.00177803,-0.00085 758,0.08261890,-0.00000940,0.28351980,-0.00387198,-0.00493175,0.002118 21,-0.21483937,0.15357295,0.01021963,0.00758936,-0.00195389,-0.0007279 6,-0.00030992,0.00057078,-0.00010328,0.23170545,-0.00426127,-0.0029464 4,0.00027347,0.16093489,-0.21005908,-0.00565387,0.02115637,-0.00290250 ,-0.00165180,-0.00008439,0.00030098,0.00005474,-0.16524696,0.20548244, 0.00040937,-0.00166123,0.00145386,0.00967768,-0.00474008,-0.02417341,- 0.00112881,-0.00050104,-0.00114853,-0.00038200,0.00050770,-0.00027903, -0.01041036,0.00693239,0.01853208,-0.00387188,0.00493164,0.00211939,0. 00758943,0.00195413,-0.00072780,-0.21483867,-0.15357257,0.01023090,-0. 00030989,-0.00057072,-0.00010336,-0.00025303,-0.00044278,-0.00007260,0 .23170551,0.00426124,-0.00294615,-0.00027439,-0.02115666,-0.00290267,0 .00164956,-0.16093451,-0.21005826,0.00566662,0.00008429,0.00030083,-0. 00005473,0.00044277,-0.00044177,0.00007642,0.16524627,0.20548134,0.000 40949,0.00166002,0.00145341,-0.00112471,0.00050444,-0.00114943,0.00968 699,0.00474842,-0.02417406,-0.00038201,-0.00050762,-0.00027898,-0.0000 7261,-0.00007655,-0.00174066,-0.01042312,-0.00694329,0.01853320,-0.186 41289,-0.00000481,0.12762382,-0.00048688,0.00247138,0.00133129,-0.0004 8708,-0.00247175,0.00133155,0.01053263,0.00000019,-0.00590254,-0.00068 175,-0.00026785,0.00046098,-0.00068176,0.00026797,0.00046113,0.2128112 9,-0.00000480,-0.05047561,0.00000408,-0.00185533,-0.00572791,-0.002171 36,0.00185551,-0.00572851,0.00217018,-0.00000065,0.00626301,0.00000072 ,0.00123412,0.00071426,-0.00041086,-0.00123414,0.00071436,0.00041101,0 .00000392,0.05853958,0.13729857,0.00000453,-0.19295395,-0.00277680,0.0 0036411,-0.00045689,-0.00277692,-0.00036462,-0.00045666,0.02196553,0.0 0000066,-0.01983431,-0.00034540,-0.00016134,0.00009540,-0.00034551,0.0 0016142,0.00009547,-0.14011799,-0.00000429,0.18898715,-0.13246433,-0.0 3336356,-0.02154763,-0.07490044,0.03665532,0.01420095,-0.21654280,0.09 143526,0.00979695,-0.01077790,-0.02866320,-0.00539661,0.00292530,0.001 26692,0.00160876,-0.02226489,0.01305504,-0.00016033,-0.01729653,-0.031 66155,-0.00645193,0.42651642,-0.02221711,-0.13166847,-0.01950953,0.034 95244,-0.04092097,-0.00362518,0.04814804,-0.12477504,-0.01463646,-0.01 520365,-0.01009199,-0.01238909,-0.00286648,-0.00359612,0.00110828,-0.0 1917810,0.01344822,0.00131263,-0.00945324,-0.00214888,0.00073762,-0.03 145347,0.35473927,-0.01309282,-0.02751864,-0.08349775,0.01032875,-0.00 227942,0.01401887,0.01269860,-0.01418139,-0.03212961,-0.02460503,-0.02 496518,0.00518428,0.00028041,0.00065483,0.00882831,-0.00095851,0.00037 152,-0.00156768,0.00740537,0.01324753,0.01226235,0.00928055,0.05083662 ,0.07760851,-0.13246454,0.03336433,-0.02154117,-0.21653472,-0.09143090 ,0.00978452,-0.07489823,-0.03665453,0.01420732,-0.01077726,0.02866310, -0.00539396,-0.02226406,-0.01305494,-0.00016302,0.00292518,-0.00126641 ,0.00160516,-0.01729703,0.03166293,-0.00644956,0.04480518,0.01727157,- 0.00133731,0.42650548,0.02221842,-0.13167674,0.01950213,-0.04814326,-0 .12477565,0.01463094,-0.03495222,-0.04091891,0.00362102,0.01520403,-0. 01009284,0.01238817,0.01917846,0.01344822,-0.00131156,0.00286628,-0.00 359591,-0.00110906,0.00945419,-0.00215029,-0.00073809,-0.01727075,-0.0 5498603,0.00383413,0.03144486,0.35474815,-0.01309336,0.02750709,-0.083 49412,0.01268456,0.01416734,-0.03212832,0.01032594,0.00228572,0.014018 91,-0.02460281,0.02496439,0.00518786,-0.00095865,-0.00037186,-0.001568 02,0.00028061,-0.00065312,0.00882872,0.00740639,-0.01324701,0.01226144 ,-0.00133071,-0.00383488,-0.00070729,0.00928801,-0.05081767,0.07760083 ||-0.00002394,0.00000303,-0.00000713,0.00001455,0.00001772,-0.00001132 ,0.00001816,-0.00001986,0.00000706,0.00000579,-0.00000296,0.00000280,- 0.00000432,-0.00000401,-0.00000137,-0.00000332,0.00000317,0.00000154,0 .00000463,0.00000191,-0.00000003,-0.00001027,0.00001247,-0.00000091,-0 .00000128,-0.00001147,0.00000936|||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 11:51:26 2018.