Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3404. 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 22-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\dioxol e\ex 2_dioxole MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18347 -0.00001 0.00004 C -1.00547 0.67276 -0.00001 C -1.00548 -0.67275 0.00003 H 1.76039 -0.00002 0.93361 H -1.73871 1.44956 -0.00001 H -1.73872 -1.44954 0.00009 H 1.76053 0.00001 -0.93346 O 0.30758 -1.16657 -0.00005 O 0.30759 1.16657 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4588 estimate D2E/DX2 ! ! R4 R(1,9) 1.4588 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0682 estimate D2E/DX2 ! ! R7 R(2,9) 1.4029 estimate D2E/DX2 ! ! R8 R(3,6) 1.0682 estimate D2E/DX2 ! ! R9 R(3,8) 1.4029 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5615 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.4014 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4017 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.4016 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.4012 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2005 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6522 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.6102 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7376 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6523 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6102 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.7374 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2895 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2895 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 116.2947 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -116.3087 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0072 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -116.2969 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 116.3065 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0048 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0009 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9984 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9965 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0043 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0005 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9975 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0072 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9934 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 1.183467 -0.000005 0.000035 2 6 0 -1.005474 0.672758 -0.000012 3 6 0 -1.005480 -0.672749 0.000025 4 1 0 1.760393 -0.000024 0.933613 5 1 0 -1.738709 1.449555 -0.000005 6 1 0 -1.738720 -1.449542 0.000086 7 1 0 1.760534 0.000011 -0.933458 8 8 0 0.307584 -1.166572 -0.000050 9 8 0 0.307594 1.166569 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995716 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321360 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 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 -1.183467 0.000001 0.000035 2 6 0 1.005476 -0.672755 -0.000012 3 6 0 1.005478 0.672752 0.000025 4 1 0 -1.760393 0.000018 0.933613 5 1 0 1.738714 -1.449549 -0.000005 6 1 0 1.738715 1.449548 0.000086 7 1 0 -1.760534 -0.000017 -0.933458 8 8 0 -0.307588 1.166571 -0.000050 9 8 0 -0.307590 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.236428517327 0.000002335973 0.000066339333 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 -2.236428517327 0.000002335973 0.000066339333 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 -2.236428517327 0.000002335973 0.000066339333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.236428517327 0.000002335973 0.000066339333 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.900074537015 -1.271322330785 -0.000022477795 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 1.900074537015 -1.271322330785 -0.000022477795 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 1.900074537015 -1.271322330785 -0.000022477795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.900074537015 -1.271322330785 -0.000022477795 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.900077788851 1.271317409119 0.000047442072 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 1.900077788851 1.271317409119 0.000047442072 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 1.900077788851 1.271317409119 0.000047442072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.900077788851 1.271317409119 0.000047442072 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.326660656376 0.000034773435 1.764273083020 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 -3.326660656376 0.000034773435 1.764273083020 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.285692546618 -2.739251514870 -0.000009249712 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 3.285692546618 -2.739251514870 -0.000009249712 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.285695909982 2.739247847839 0.000162715366 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 3.285695909982 2.739247847839 0.000162715366 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.326927107551 -0.000031367827 -1.763979777633 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 -3.326927107551 -0.000031367827 -1.763979777633 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.581256533973 2.204499745696 -0.000094287388 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 -0.581256533973 2.204499745696 -0.000094287388 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 -0.581256533973 2.204499745696 -0.000094287388 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.581256533973 2.204499745696 -0.000094287388 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.581261409016 -2.204497773748 -0.000030036700 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 -0.581261409016 -2.204497773748 -0.000030036700 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 -0.581261409016 -2.204497773748 -0.000030036700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.581261409016 -2.204497773748 -0.000030036700 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 175.3551150020 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= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106617053 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17357 -19.17357 -10.29572 -10.23686 -10.23606 Alpha occ. eigenvalues -- -1.09070 -1.00136 -0.76509 -0.64610 -0.61211 Alpha occ. eigenvalues -- -0.53386 -0.50163 -0.44689 -0.43641 -0.38893 Alpha occ. eigenvalues -- -0.35569 -0.34928 -0.34074 -0.19195 Alpha virt. eigenvalues -- 0.03772 0.10287 0.11410 0.12130 0.14657 Alpha virt. eigenvalues -- 0.15800 0.16654 0.17931 0.32458 0.38309 Alpha virt. eigenvalues -- 0.48024 0.51543 0.52302 0.53606 0.58367 Alpha virt. eigenvalues -- 0.59649 0.62280 0.68299 0.73426 0.81363 Alpha virt. eigenvalues -- 0.82013 0.83621 0.87429 0.89745 0.96953 Alpha virt. eigenvalues -- 0.99008 1.02681 1.05123 1.06937 1.14509 Alpha virt. eigenvalues -- 1.20202 1.36132 1.39303 1.41136 1.45098 Alpha virt. eigenvalues -- 1.53346 1.57867 1.67373 1.71422 1.86932 Alpha virt. eigenvalues -- 1.90648 1.90914 1.93907 1.99425 2.03645 Alpha virt. eigenvalues -- 2.17795 2.17852 2.18701 2.21497 2.34545 Alpha virt. eigenvalues -- 2.38388 2.52196 2.52887 2.67730 2.70606 Alpha virt. eigenvalues -- 2.73196 2.82448 2.87610 3.08714 3.91606 Alpha virt. eigenvalues -- 3.97639 4.13508 4.29657 4.34976 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17357 -19.17357 -10.29572 -10.23686 -10.23606 1 1 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 2 2S 0.00000 0.00028 0.04847 -0.00051 0.00000 3 2PX 0.00000 0.00026 0.00091 0.00014 0.00000 4 2PY -0.00040 0.00001 0.00000 0.00000 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00004 -0.00276 -0.01381 0.00257 0.00000 7 3PX -0.00001 -0.00084 -0.00070 0.00165 0.00000 8 3PY 0.00110 -0.00001 0.00000 0.00000 -0.00040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00023 -0.00874 0.00027 0.00000 11 4YY 0.00001 0.00043 -0.00878 0.00001 0.00000 12 4ZZ 0.00000 0.00005 -0.00870 -0.00014 0.00000 13 4XY -0.00024 0.00000 0.00000 0.00000 0.00003 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 0.00001 -0.00001 -0.00011 0.70185 -0.70214 17 2S 0.00015 0.00021 -0.00035 0.03411 -0.03483 18 2PX -0.00029 -0.00019 -0.00001 -0.00071 0.00073 19 2PY -0.00008 -0.00013 -0.00016 -0.00044 -0.00013 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00173 -0.00120 0.00043 -0.00468 0.01162 22 3PX 0.00150 0.00042 -0.00102 0.00015 -0.00023 23 3PY 0.00016 0.00053 0.00080 0.00023 0.00297 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00015 0.00007 0.00014 -0.00653 0.00619 26 4YY 0.00014 -0.00002 -0.00002 -0.00658 0.00616 27 4ZZ 0.00004 -0.00001 -0.00014 -0.00694 0.00676 28 4XY 0.00006 0.00011 -0.00002 -0.00001 0.00007 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 -0.00001 -0.00001 -0.00011 0.70181 0.70217 32 2S -0.00014 0.00021 -0.00035 0.03411 0.03483 33 2PX 0.00029 -0.00020 -0.00001 -0.00071 -0.00073 34 2PY -0.00008 0.00014 0.00016 0.00044 -0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00170 -0.00124 0.00043 -0.00468 -0.01162 37 3PX -0.00149 0.00045 -0.00102 0.00015 0.00023 38 3PY 0.00015 -0.00053 -0.00080 -0.00023 0.00297 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00015 0.00007 0.00014 -0.00653 -0.00619 41 4YY -0.00015 -0.00002 -0.00002 -0.00658 -0.00616 42 4ZZ -0.00004 -0.00001 -0.00014 -0.00694 -0.00676 43 4XY 0.00005 -0.00011 0.00002 0.00001 0.00007 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 0.00016 -0.00016 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00266 0.00007 0.00000 48 5 H 1S 0.00000 0.00012 0.00008 -0.00045 0.00038 49 2S -0.00023 0.00015 0.00064 0.00120 -0.00103 50 6 H 1S 0.00000 0.00012 0.00008 -0.00045 -0.00038 51 2S 0.00023 0.00014 0.00064 0.00120 0.00103 52 7 H 1S 0.00000 0.00016 -0.00016 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00266 0.00007 0.00000 54 8 O 1S -0.69280 0.71103 -0.00008 0.00004 -0.00006 55 2S -0.01796 0.01851 -0.00008 0.00039 0.00004 56 2PX -0.00020 0.00018 0.00009 -0.00004 -0.00001 57 2PY 0.00063 -0.00062 -0.00001 -0.00007 0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00899 0.00898 0.00171 -0.00156 0.00090 60 3PX -0.00025 0.00013 -0.00059 -0.00022 -0.00069 61 3PY 0.00021 -0.00033 0.00023 0.00092 0.00005 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00570 -0.00585 -0.00028 -0.00021 -0.00054 64 4YY 0.00569 -0.00590 -0.00055 0.00013 -0.00016 65 4ZZ 0.00567 -0.00577 0.00003 0.00039 0.00016 66 4XY 0.00002 0.00000 -0.00025 0.00010 0.00027 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 0.71102 0.69281 -0.00008 0.00004 0.00006 70 2S 0.01844 0.01804 -0.00008 0.00039 -0.00004 71 2PX 0.00021 0.00018 0.00009 -0.00004 0.00001 72 2PY 0.00064 0.00060 0.00001 0.00007 0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00922 0.00874 0.00171 -0.00156 -0.00090 75 3PX 0.00025 0.00012 -0.00059 -0.00022 0.00069 76 3PY 0.00022 0.00033 -0.00023 -0.00092 0.00005 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00585 -0.00570 -0.00028 -0.00021 0.00054 79 4YY -0.00584 -0.00575 -0.00055 0.00013 0.00016 80 4ZZ -0.00582 -0.00562 0.00003 0.00039 -0.00016 81 4XY 0.00002 0.00000 0.00025 -0.00010 0.00027 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.09070 -1.00136 -0.76509 -0.64610 -0.61211 1 1 C 1S -0.07897 0.00000 0.11584 -0.12863 0.00000 2 2S 0.15364 0.00000 -0.24319 0.27136 0.00000 3 2PX 0.08051 0.00000 0.00471 -0.08837 0.00000 4 2PY 0.00000 0.11703 0.00000 0.00000 -0.20431 5 2PZ -0.00001 0.00000 0.00000 0.00001 0.00001 6 3S 0.02962 0.00000 -0.17466 0.25610 0.00000 7 3PX -0.01301 0.00000 0.01206 -0.03338 0.00000 8 3PY 0.00000 0.00627 0.00000 0.00000 -0.05441 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00664 0.00000 0.00740 -0.00446 0.00000 11 4YY 0.00669 0.00000 -0.00295 -0.01387 0.00000 12 4ZZ -0.00845 0.00000 0.00026 0.00802 0.00000 13 4XY 0.00000 0.02291 0.00000 0.00000 -0.01884 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 -0.05863 0.04441 -0.12970 -0.07150 0.10018 17 2S 0.10930 -0.08615 0.26224 0.14641 -0.20825 18 2PX -0.07356 0.07300 0.00202 0.11190 -0.00962 19 2PY 0.00822 0.04834 0.07409 0.16244 0.15232 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3S 0.03902 0.01288 0.17501 0.11737 -0.18538 22 3PX 0.00479 -0.03374 0.01050 0.03225 -0.01845 23 3PY -0.00227 0.03013 0.00812 0.02721 0.03602 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01103 -0.01392 -0.00556 -0.01458 -0.00440 26 4YY -0.00084 0.00763 0.00816 0.00691 0.00133 27 4ZZ -0.00919 0.00679 -0.01408 -0.00450 0.01110 28 4XY 0.00280 -0.00745 -0.00260 -0.01165 0.00340 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 -0.05863 -0.04441 -0.12970 -0.07150 -0.10018 32 2S 0.10930 0.08615 0.26224 0.14641 0.20825 33 2PX -0.07356 -0.07300 0.00202 0.11190 0.00962 34 2PY -0.00822 0.04834 -0.07409 -0.16244 0.15232 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.03902 -0.01288 0.17501 0.11737 0.18538 37 3PX 0.00479 0.03374 0.01050 0.03225 0.01845 38 3PY 0.00227 0.03013 -0.00812 -0.02721 0.03602 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01103 0.01392 -0.00556 -0.01458 0.00440 41 4YY -0.00084 -0.00763 0.00816 0.00690 -0.00133 42 4ZZ -0.00919 -0.00679 -0.01408 -0.00450 -0.01110 43 4XY -0.00280 -0.00745 0.00260 0.01165 0.00340 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 0.02540 0.00000 -0.07534 0.11902 0.00000 47 2S 0.00085 0.00000 -0.01605 0.03654 0.00000 48 5 H 1S 0.01366 -0.01602 0.07202 0.04387 -0.13811 49 2S -0.00424 0.01387 0.01302 0.01006 -0.05922 50 6 H 1S 0.01366 0.01602 0.07202 0.04387 0.13811 51 2S -0.00424 -0.01387 0.01302 0.01006 0.05922 52 7 H 1S 0.02540 0.00000 -0.07534 0.11902 0.00000 53 2S 0.00085 0.00000 -0.01605 0.03654 0.00000 54 8 O 1S -0.13137 -0.15237 0.01934 0.07139 0.03057 55 2S 0.28482 0.33539 -0.04621 -0.16819 -0.07117 56 2PX 0.02430 0.03428 0.15438 -0.10103 0.24039 57 2PY -0.08415 -0.05924 0.03147 -0.08642 0.05115 58 2PZ 0.00001 0.00001 0.00000 0.00001 0.00000 59 3S 0.29007 0.35897 -0.04845 -0.21453 -0.09445 60 3PX 0.00832 0.02340 0.07351 -0.03865 0.11637 61 3PY -0.05293 -0.03849 0.01341 -0.04977 0.02312 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00377 0.00555 0.00561 0.00021 0.00920 64 4YY 0.00741 0.00018 -0.00575 0.00989 -0.00381 65 4ZZ -0.00983 -0.00905 -0.00122 -0.00106 -0.00004 66 4XY 0.00079 -0.00138 -0.01545 0.00300 -0.01002 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 -0.13137 0.15237 0.01934 0.07139 -0.03057 70 2S 0.28482 -0.33539 -0.04621 -0.16819 0.07117 71 2PX 0.02430 -0.03428 0.15438 -0.10103 -0.24039 72 2PY 0.08415 -0.05923 -0.03148 0.08642 0.05115 73 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 74 3S 0.29007 -0.35897 -0.04845 -0.21453 0.09445 75 3PX 0.00832 -0.02340 0.07351 -0.03865 -0.11637 76 3PY 0.05293 -0.03849 -0.01341 0.04977 0.02312 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00377 -0.00555 0.00561 0.00021 -0.00920 79 4YY 0.00741 -0.00018 -0.00575 0.00989 0.00381 80 4ZZ -0.00983 0.00905 -0.00122 -0.00106 0.00004 81 4XY -0.00079 -0.00138 0.01545 -0.00300 -0.01002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53386 -0.50163 -0.44689 -0.43641 -0.38893 1 1 C 1S 0.01825 0.00000 0.00000 0.02922 0.03860 2 2S -0.04100 0.00001 0.00000 -0.06114 -0.09515 3 2PX 0.20236 0.00002 0.00000 0.30244 -0.20068 4 2PY 0.00000 0.00001 0.22222 0.00000 0.00000 5 2PZ -0.00001 0.40025 -0.00002 0.00000 0.00003 6 3S -0.05666 0.00001 0.00000 -0.07837 -0.10954 7 3PX 0.06995 0.00001 0.00000 0.11675 -0.08974 8 3PY 0.00000 0.00000 0.10518 0.00000 0.00000 9 3PZ 0.00000 0.16774 -0.00001 0.00000 0.00001 10 4XX 0.01414 0.00000 0.00000 -0.00963 -0.01313 11 4YY 0.00283 0.00000 0.00000 0.03484 0.00852 12 4ZZ -0.01292 0.00000 0.00000 -0.02336 0.00608 13 4XY 0.00000 0.00000 0.01129 0.00000 0.00000 14 4XZ 0.00000 -0.00899 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01031 0.00000 0.03665 0.00415 -0.01400 17 2S -0.02104 0.00000 -0.07373 -0.01380 0.03045 18 2PX -0.15793 -0.00002 -0.24289 0.23018 0.01241 19 2PY 0.24418 -0.00002 0.07464 0.04264 0.30070 20 2PZ 0.00000 0.09163 0.00000 0.00002 0.00001 21 3S -0.04906 -0.00001 -0.11973 -0.01134 0.05711 22 3PX -0.04328 0.00000 -0.07042 0.08301 0.01303 23 3PY 0.07029 -0.00001 -0.00334 0.01542 0.06351 24 3PZ 0.00000 0.04368 0.00000 0.00001 0.00000 25 4XX 0.00032 0.00000 0.00965 -0.00510 -0.01880 26 4YY -0.00418 0.00000 -0.00694 0.00311 0.00769 27 4ZZ 0.00015 0.00000 0.00075 0.00298 0.00134 28 4XY -0.00304 0.00000 0.02982 -0.00832 0.01182 29 4XZ 0.00000 -0.00885 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00171 0.00000 0.00000 0.00000 31 3 C 1S 0.01031 0.00000 -0.03665 0.00415 -0.01400 32 2S -0.02104 0.00000 0.07373 -0.01380 0.03045 33 2PX -0.15793 -0.00002 0.24289 0.23018 0.01241 34 2PY -0.24418 0.00001 0.07464 -0.04264 -0.30070 35 2PZ -0.00001 0.09163 0.00003 0.00003 -0.00002 36 3S -0.04906 0.00000 0.11973 -0.01134 0.05711 37 3PX -0.04328 -0.00001 0.07042 0.08301 0.01303 38 3PY -0.07029 0.00000 -0.00334 -0.01542 -0.06351 39 3PZ 0.00000 0.04368 0.00001 0.00001 -0.00001 40 4XX 0.00032 0.00000 -0.00965 -0.00510 -0.01880 41 4YY -0.00418 0.00000 0.00694 0.00311 0.00769 42 4ZZ 0.00015 0.00000 -0.00075 0.00298 0.00134 43 4XY 0.00304 0.00000 0.02982 0.00832 -0.01182 44 4XZ 0.00000 -0.00885 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00171 0.00000 0.00000 0.00000 46 4 H 1S -0.07035 0.17446 0.00000 -0.13639 0.02050 47 2S -0.04557 0.10652 0.00000 -0.09829 0.03844 48 5 H 1S -0.15224 0.00000 -0.18819 0.07445 -0.12889 49 2S -0.09537 0.00000 -0.15372 0.06132 -0.13349 50 6 H 1S -0.15224 0.00000 0.18819 0.07446 -0.12889 51 2S -0.09537 0.00000 0.15371 0.06133 -0.13349 52 7 H 1S -0.07036 -0.17445 0.00001 -0.13641 0.02048 53 2S -0.04557 -0.10651 0.00001 -0.09831 0.03842 54 8 O 1S 0.02597 0.00000 0.01556 -0.02766 -0.04777 55 2S -0.06004 -0.00001 -0.03527 0.05966 0.09511 56 2PX 0.00139 0.00001 -0.27087 -0.29215 -0.09844 57 2PY -0.19281 0.00000 -0.02723 -0.02429 0.27802 58 2PZ 0.00000 0.21612 0.00001 0.00001 -0.00004 59 3S -0.08253 -0.00002 -0.07541 0.12503 0.21993 60 3PX 0.00797 0.00001 -0.13911 -0.16072 -0.07087 61 3PY -0.11565 0.00000 -0.00639 -0.01053 0.17163 62 3PZ 0.00000 0.12641 0.00001 0.00001 -0.00002 63 4XX -0.01144 0.00000 0.00306 -0.00975 -0.00046 64 4YY 0.01684 0.00000 0.00170 0.00231 -0.02048 65 4ZZ -0.00404 0.00000 0.00132 -0.00161 -0.00096 66 4XY -0.01062 0.00000 0.01164 0.01153 0.00030 67 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.01567 0.00000 0.00000 0.00000 69 9 O 1S 0.02597 0.00000 -0.01556 -0.02766 -0.04777 70 2S -0.06004 0.00000 0.03527 0.05966 0.09511 71 2PX 0.00139 0.00003 0.27088 -0.29215 -0.09844 72 2PY 0.19281 0.00000 -0.02723 0.02429 -0.27802 73 2PZ 0.00000 0.21612 -0.00002 0.00002 0.00002 74 3S -0.08253 -0.00001 0.07540 0.12503 0.21993 75 3PX 0.00797 0.00002 0.13911 -0.16072 -0.07087 76 3PY 0.11565 0.00000 -0.00639 0.01053 -0.17163 77 3PZ 0.00000 0.12641 -0.00001 0.00002 0.00002 78 4XX -0.01144 0.00000 -0.00306 -0.00975 -0.00046 79 4YY 0.01684 0.00000 -0.00170 0.00231 -0.02048 80 4ZZ -0.00404 0.00000 -0.00132 -0.00161 -0.00096 81 4XY 0.01062 0.00000 0.01164 -0.01153 -0.00030 82 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.01567 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35569 -0.34928 -0.34074 -0.19195 0.03772 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 -0.00001 0.00001 0.00001 3 2PX -0.00003 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00001 -0.19439 -0.00010 0.00001 0.00005 5 2PZ -0.26112 -0.00002 0.00000 -0.08385 0.00000 6 3S -0.00001 0.00000 -0.00001 0.00000 0.00005 7 3PX -0.00001 0.00000 0.00000 -0.00001 -0.00001 8 3PY 0.00000 -0.01620 0.00000 0.00001 0.00009 9 3PZ -0.05055 0.00000 0.00000 0.04392 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.02532 -0.00001 0.00000 0.00000 14 4XZ 0.02940 0.00000 0.00000 0.02423 0.00000 15 4YZ 0.00000 -0.00001 0.02598 0.00000 0.01756 16 2 C 1S 0.00000 -0.03258 -0.00002 0.00000 0.00001 17 2S 0.00000 0.07584 0.00005 0.00001 -0.00001 18 2PX 0.00000 -0.09181 -0.00003 0.00000 0.00002 19 2PY 0.00000 -0.00138 0.00002 0.00001 0.00000 20 2PZ 0.27450 0.00009 -0.12443 -0.31410 0.44632 21 3S -0.00001 0.11533 0.00007 0.00000 -0.00002 22 3PX 0.00000 0.02408 0.00002 0.00002 0.00002 23 3PY -0.00001 0.05504 0.00003 0.00000 0.00004 24 3PZ 0.16280 0.00007 -0.09559 -0.23116 0.61288 25 4XX 0.00000 0.01255 0.00001 0.00000 0.00000 26 4YY 0.00000 -0.01268 -0.00001 0.00000 0.00000 27 4ZZ 0.00000 -0.00282 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00409 0.00000 0.00000 0.00000 29 4XZ -0.00945 -0.00001 0.01419 -0.01516 0.00795 30 4YZ 0.00765 0.00000 0.01032 -0.01972 -0.02446 31 3 C 1S 0.00000 0.03258 0.00002 0.00000 0.00000 32 2S 0.00001 -0.07584 -0.00004 0.00000 0.00001 33 2PX -0.00005 0.09181 0.00003 0.00001 0.00003 34 2PY -0.00002 -0.00138 -0.00003 0.00001 0.00001 35 2PZ 0.27450 -0.00003 0.12444 -0.31410 -0.44632 36 3S 0.00002 -0.11533 -0.00005 0.00000 -0.00004 37 3PX -0.00002 -0.02408 -0.00002 0.00000 0.00008 38 3PY -0.00001 0.05504 0.00002 0.00001 0.00005 39 3PZ 0.16280 -0.00003 0.09560 -0.23116 -0.61288 40 4XX 0.00000 -0.01255 -0.00001 0.00000 0.00000 41 4YY 0.00000 0.01268 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00282 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00409 -0.00001 0.00000 0.00000 44 4XZ -0.00945 0.00001 -0.01419 -0.01516 -0.00795 45 4YZ -0.00765 -0.00001 0.01032 0.01972 -0.02446 46 4 H 1S -0.16317 -0.00002 0.00000 -0.09980 0.00000 47 2S -0.17204 -0.00002 0.00000 -0.16722 -0.00003 48 5 H 1S 0.00000 -0.00160 0.00000 0.00000 0.00000 49 2S 0.00000 -0.02369 -0.00002 -0.00001 0.00002 50 6 H 1S -0.00002 0.00160 -0.00002 0.00000 -0.00001 51 2S -0.00002 0.02369 -0.00001 0.00000 -0.00006 52 7 H 1S 0.16317 0.00002 0.00000 0.09978 0.00000 53 2S 0.17204 0.00002 0.00000 0.16719 -0.00003 54 8 O 1S 0.00000 -0.03950 -0.00002 0.00000 0.00000 55 2S -0.00001 0.08111 0.00004 0.00000 -0.00001 56 2PX 0.00002 -0.06683 -0.00004 -0.00001 0.00003 57 2PY -0.00003 0.43699 0.00027 0.00001 0.00001 58 2PZ 0.23079 -0.00022 0.44098 0.34697 0.18747 59 3S -0.00002 0.14139 0.00007 -0.00002 -0.00003 60 3PX 0.00001 -0.05195 -0.00003 -0.00002 0.00005 61 3PY -0.00002 0.29443 0.00018 0.00001 0.00001 62 3PZ 0.15297 -0.00016 0.31119 0.28499 0.21302 63 4XX 0.00000 -0.00103 0.00000 0.00000 0.00001 64 4YY 0.00000 -0.02132 -0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00286 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00818 0.00000 0.00000 0.00000 67 4XZ 0.01447 0.00000 0.00744 -0.00121 -0.01637 68 4YZ -0.00853 0.00001 -0.01724 -0.00801 -0.00510 69 9 O 1S 0.00000 0.03950 0.00002 0.00000 -0.00001 70 2S 0.00001 -0.08111 -0.00003 0.00000 0.00002 71 2PX -0.00001 0.06684 0.00001 0.00000 0.00001 72 2PY -0.00005 0.43699 0.00022 0.00000 0.00003 73 2PZ 0.23079 0.00025 -0.44098 0.34697 -0.18747 74 3S 0.00001 -0.14139 -0.00005 0.00002 0.00010 75 3PX -0.00001 0.05195 0.00001 0.00000 0.00001 76 3PY -0.00004 0.29443 0.00015 0.00001 0.00004 77 3PZ 0.15297 0.00018 -0.31119 0.28499 -0.21302 78 4XX 0.00000 0.00103 0.00000 0.00000 0.00000 79 4YY 0.00000 0.02132 0.00001 0.00000 0.00000 80 4ZZ 0.00000 -0.00286 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00818 0.00000 0.00000 0.00000 82 4XZ 0.01447 0.00001 -0.00744 -0.00121 0.01637 83 4YZ 0.00853 0.00001 -0.01724 0.00801 -0.00510 21 22 23 24 25 V V V V V Eigenvalues -- 0.10287 0.11410 0.12130 0.14657 0.15800 1 1 C 1S 0.00000 -0.10172 -0.02340 -0.07318 0.00000 2 2S 0.00000 0.17484 0.02214 0.12133 0.00000 3 2PX 0.00000 -0.29745 -0.13249 0.20997 0.00000 4 2PY 0.43109 0.00000 0.00000 0.00000 0.21552 5 2PZ -0.00001 0.00001 0.00000 -0.00004 -0.00005 6 3S 0.00001 1.56462 0.47109 0.73925 0.00000 7 3PX 0.00000 -0.80103 -0.38219 0.61425 0.00000 8 3PY 0.98481 -0.00001 0.00000 0.00000 0.47097 9 3PZ -0.00002 0.00004 0.00000 -0.00010 -0.00014 10 4XX 0.00000 -0.00289 -0.00463 -0.02123 0.00000 11 4YY 0.00000 -0.00328 0.01348 -0.00341 0.00000 12 4ZZ 0.00000 -0.02114 -0.01197 0.01299 0.00000 13 4XY -0.03470 0.00000 0.00000 0.00000 -0.00781 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 0.04995 -0.00930 -0.01192 -0.06502 -0.08802 17 2S -0.11985 0.05578 0.04281 0.08545 0.18153 18 2PX 0.09815 0.06961 -0.30743 0.00068 0.17877 19 2PY 0.10968 -0.04003 0.05801 -0.16843 -0.04332 20 2PZ -0.00004 -0.00001 0.00002 0.00001 0.00000 21 3S -0.22558 0.08546 -0.13380 1.22706 0.94173 22 3PX -0.04312 0.24554 -0.65804 -0.08143 0.91441 23 3PY 0.49869 -0.04554 0.07439 -0.63800 -0.45078 24 3PZ -0.00005 -0.00003 0.00004 0.00002 0.00002 25 4XX 0.01399 0.00303 -0.01922 -0.01910 -0.00879 26 4YY -0.00313 0.00117 0.01474 0.00749 -0.02016 27 4ZZ -0.00354 -0.00129 0.00637 0.00801 0.00373 28 4XY -0.00668 0.00889 -0.03480 -0.00102 -0.01500 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 -0.04995 -0.00930 -0.01192 -0.06502 0.08803 32 2S 0.11985 0.05578 0.04281 0.08545 -0.18153 33 2PX -0.09815 0.06961 -0.30744 0.00068 -0.17876 34 2PY 0.10968 0.04003 -0.05801 0.16843 -0.04333 35 2PZ 0.00004 0.00004 -0.00004 -0.00001 0.00000 36 3S 0.22558 0.08546 -0.13380 1.22705 -0.94174 37 3PX 0.04312 0.24554 -0.65804 -0.08144 -0.91440 38 3PY 0.49869 0.04553 -0.07439 0.63800 -0.45079 39 3PZ 0.00008 0.00005 -0.00009 -0.00002 -0.00004 40 4XX -0.01399 0.00303 -0.01922 -0.01910 0.00879 41 4YY 0.00313 0.00117 0.01474 0.00749 0.02016 42 4ZZ 0.00354 -0.00129 0.00637 0.00801 -0.00373 43 4XY -0.00668 -0.00889 0.03480 0.00102 -0.01500 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 -0.06519 -0.05743 -0.01001 0.00001 47 2S 0.00000 -1.26308 -0.49234 -0.06712 0.00015 48 5 H 1S 0.07495 -0.02844 0.07961 -0.03659 -0.03455 49 2S 0.67145 -0.37210 0.81802 -1.09522 -1.55932 50 6 H 1S -0.07496 -0.02844 0.07961 -0.03659 0.03455 51 2S -0.67145 -0.37209 0.81803 -1.09521 1.55932 52 7 H 1S 0.00000 -0.06520 -0.05744 -0.01002 -0.00001 53 2S -0.00002 -1.26313 -0.49241 -0.06726 -0.00014 54 8 O 1S 0.07546 -0.01877 0.03919 0.07099 0.02605 55 2S -0.12152 0.04212 -0.07222 -0.08001 -0.00096 56 2PX 0.08970 0.05863 -0.21473 -0.08048 0.14382 57 2PY 0.13979 -0.04658 0.06635 0.16065 0.00407 58 2PZ -0.00004 -0.00001 0.00000 -0.00001 0.00000 59 3S -0.80741 0.22816 -0.42954 -0.96304 -0.50487 60 3PX 0.15574 0.15134 -0.31413 -0.21456 0.13784 61 3PY 0.23183 -0.13282 0.12568 0.31706 0.15651 62 3PZ -0.00006 -0.00001 0.00000 -0.00002 0.00000 63 4XX 0.04196 0.01437 0.01313 0.02706 0.01510 64 4YY 0.00767 0.00196 0.00763 0.02105 0.01737 65 4ZZ 0.02100 -0.01300 0.00614 0.04085 0.01693 66 4XY -0.00306 0.00172 -0.00205 0.01387 0.00796 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 -0.07546 -0.01877 0.03919 0.07099 -0.02605 70 2S 0.12152 0.04211 -0.07222 -0.08001 0.00096 71 2PX -0.08970 0.05863 -0.21473 -0.08049 -0.14381 72 2PY 0.13979 0.04657 -0.06634 -0.16065 0.00407 73 2PZ 0.00003 0.00000 -0.00001 0.00000 0.00001 74 3S 0.80742 0.22815 -0.42953 -0.96304 0.50489 75 3PX -0.15574 0.15134 -0.31413 -0.21456 -0.13783 76 3PY 0.23183 0.13282 -0.12568 -0.31706 0.15651 77 3PZ 0.00004 0.00000 -0.00001 0.00000 0.00003 78 4XX -0.04196 0.01437 0.01313 0.02706 -0.01510 79 4YY -0.00767 0.00196 0.00763 0.02105 -0.01737 80 4ZZ -0.02100 -0.01299 0.00614 0.04084 -0.01693 81 4XY -0.00306 -0.00172 0.00205 -0.01387 0.00796 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.16654 0.17931 0.32458 0.38309 0.48024 1 1 C 1S 0.00003 -0.13096 0.00000 0.00000 0.00177 2 2S -0.00005 0.23051 0.00000 0.00000 -0.32142 3 2PX -0.00008 0.25175 0.00000 0.00000 -0.56936 4 2PY -0.00003 0.00000 -0.08475 0.40227 0.00000 5 2PZ -0.50115 -0.00011 0.00000 0.00001 0.00004 6 3S -0.00036 1.60741 0.00000 0.00000 0.89753 7 3PX -0.00025 0.79837 0.00000 0.00000 1.36876 8 3PY -0.00008 0.00000 -0.84200 -0.45100 0.00000 9 3PZ -1.36467 -0.00029 0.00003 0.00001 -0.00008 10 4XX 0.00000 -0.00663 0.00000 0.00000 -0.03387 11 4YY 0.00001 -0.03325 0.00000 0.00000 0.03999 12 4ZZ 0.00000 0.03176 0.00000 0.00000 0.01235 13 4XY 0.00000 0.00000 0.01421 -0.02183 0.00000 14 4XZ -0.00989 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 0.04774 -0.00255 -0.11730 -0.01025 17 2S 0.00000 -0.09560 -0.01768 0.09159 -0.27133 18 2PX -0.00002 0.02827 0.22029 -0.25743 -0.28828 19 2PY -0.00001 0.17228 0.18030 0.17705 -0.29583 20 2PZ -0.01000 -0.00001 0.00001 -0.00001 0.00000 21 3S -0.00002 -0.68433 1.12357 3.25299 0.18264 22 3PX -0.00008 0.06321 1.01063 -1.31702 0.40928 23 3PY 0.00004 0.28098 1.80495 2.49271 0.34982 24 3PZ 0.00838 -0.00002 0.00006 0.00004 0.00000 25 4XX 0.00000 0.00067 0.01699 0.00026 -0.02162 26 4YY 0.00000 0.00338 -0.01725 -0.03581 -0.07902 27 4ZZ 0.00000 -0.00099 -0.01005 0.01540 0.02730 28 4XY 0.00000 0.01537 -0.00511 0.00350 -0.01082 29 4XZ 0.00195 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00723 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.04774 0.00255 0.11730 -0.01025 32 2S 0.00002 -0.09560 0.01769 -0.09159 -0.27133 33 2PX 0.00001 0.02827 -0.22029 0.25743 -0.28828 34 2PY 0.00003 -0.17228 0.18030 0.17705 0.29583 35 2PZ -0.01000 0.00000 -0.00001 0.00003 -0.00001 36 3S 0.00014 -0.68432 -1.12357 -3.25299 0.18263 37 3PX 0.00006 0.06322 -1.01062 1.31702 0.40929 38 3PY 0.00005 -0.28099 1.80496 2.49271 -0.34982 39 3PZ 0.00838 0.00001 -0.00001 0.00013 -0.00001 40 4XX 0.00000 0.00067 -0.01699 -0.00026 -0.02162 41 4YY 0.00000 0.00338 0.01725 0.03581 -0.07902 42 4ZZ 0.00000 -0.00099 0.01005 -0.01540 0.02730 43 4XY 0.00000 -0.01537 -0.00511 0.00350 0.01082 44 4XZ 0.00195 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00723 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.05339 0.04692 0.00000 0.00001 0.09797 47 2S 1.57211 -0.33751 -0.00002 -0.00002 0.07165 48 5 H 1S 0.00001 -0.03926 0.03533 -0.13877 -0.16916 49 2S 0.00009 0.59813 0.24274 1.32230 -0.01155 50 6 H 1S 0.00000 -0.03926 -0.03533 0.13877 -0.16916 51 2S -0.00018 0.59812 -0.24275 -1.32230 -0.01155 52 7 H 1S -0.05340 0.04691 0.00000 -0.00001 0.09797 53 2S -1.57193 -0.33804 0.00001 0.00002 0.07166 54 8 O 1S -0.00001 0.03089 0.03159 -0.03868 0.01657 55 2S 0.00001 -0.03796 -0.05698 0.03083 0.03545 56 2PX -0.00004 0.22912 -0.28306 0.19876 -0.12418 57 2PY -0.00005 0.23213 -0.07316 -0.00990 -0.06174 58 2PZ 0.08664 0.00001 -0.00001 0.00000 0.00001 59 3S 0.00017 -0.43215 -0.46023 0.88773 -0.50068 60 3PX -0.00007 0.42119 -0.70383 0.30245 0.05211 61 3PY -0.00010 0.44714 -0.14430 -0.37277 0.35562 62 3PZ 0.19661 0.00002 -0.00002 0.00002 -0.00001 63 4XX 0.00000 0.00009 -0.00084 -0.00930 0.04784 64 4YY 0.00000 0.01415 0.01567 0.00548 -0.05190 65 4ZZ -0.00001 0.01793 0.00713 -0.03288 0.05713 66 4XY 0.00000 0.00794 0.02016 0.03955 -0.04443 67 4XZ 0.00375 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.01065 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.00001 0.03089 -0.03159 0.03868 0.01657 70 2S 0.00001 -0.03796 0.05698 -0.03083 0.03545 71 2PX -0.00001 0.22912 0.28306 -0.19876 -0.12418 72 2PY 0.00005 -0.23213 -0.07316 -0.00990 0.06174 73 2PZ 0.08664 0.00002 -0.00002 0.00001 0.00000 74 3S 0.00007 -0.43215 0.46023 -0.88773 -0.50068 75 3PX -0.00003 0.42119 0.70383 -0.30245 0.05211 76 3PY 0.00007 -0.44714 -0.14431 -0.37277 -0.35562 77 3PZ 0.19661 0.00003 -0.00002 -0.00001 0.00000 78 4XX 0.00000 0.00009 0.00084 0.00930 0.04784 79 4YY 0.00000 0.01415 -0.01567 -0.00548 -0.05190 80 4ZZ 0.00000 0.01793 -0.00713 0.03288 0.05713 81 4XY 0.00000 -0.00794 0.02016 0.03955 0.04443 82 4XZ 0.00375 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.01065 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.51543 0.52302 0.53606 0.58367 0.59649 1 1 C 1S 0.02534 -0.00001 0.00000 0.00209 0.00000 2 2S -0.26439 0.00008 0.00000 -0.06612 0.00000 3 2PX -0.64617 0.00024 0.00000 0.07260 0.00000 4 2PY 0.00000 -0.00008 -0.86756 0.00000 0.02735 5 2PZ 0.00013 0.23326 0.00001 -0.00003 -0.00004 6 3S 0.48755 -0.00015 0.00000 0.14337 0.00000 7 3PX 1.27364 -0.00044 0.00000 -0.65100 0.00000 8 3PY 0.00000 0.00013 1.51272 0.00000 -0.08847 9 3PZ -0.00032 -0.63071 0.00001 0.00014 0.00012 10 4XX -0.00068 -0.00001 0.00000 0.05237 0.00000 11 4YY 0.02928 -0.00001 0.00000 0.01324 0.00000 12 4ZZ 0.02356 0.00000 0.00000 -0.05770 0.00000 13 4XY 0.00000 0.00001 0.06476 0.00000 0.03152 14 4XZ -0.00001 -0.04913 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 C 1S 0.03562 -0.00002 -0.06127 -0.01938 0.03552 17 2S 0.05208 0.00001 0.09993 -0.67480 0.27288 18 2PX 0.31192 -0.00012 -0.10812 0.25651 -0.51692 19 2PY 0.28930 -0.00009 0.14952 0.04543 -0.45636 20 2PZ 0.00023 0.65995 -0.00004 0.00006 0.00000 21 3S 0.18327 -0.00004 1.25635 1.19142 -0.94190 22 3PX -0.28174 0.00010 -0.31604 -0.58464 1.25622 23 3PY -0.55364 0.00024 0.90469 -0.22178 0.39538 24 3PZ -0.00022 -0.61590 0.00005 -0.00007 0.00000 25 4XX 0.05186 -0.00002 -0.02049 -0.03861 -0.04589 26 4YY 0.02500 -0.00001 -0.02812 -0.08192 0.10374 27 4ZZ -0.01451 0.00001 0.02578 0.00987 -0.01276 28 4XY 0.02053 -0.00001 0.02240 0.10079 -0.01189 29 4XZ 0.00000 -0.01353 0.00000 0.00000 0.00000 30 4YZ 0.00001 0.03384 -0.00001 0.00001 0.00001 31 3 C 1S 0.03562 -0.00001 0.06127 -0.01938 -0.03552 32 2S 0.05208 0.00000 -0.09993 -0.67480 -0.27287 33 2PX 0.31192 -0.00013 0.10812 0.25651 0.51692 34 2PY -0.28930 0.00009 0.14952 -0.04543 -0.45636 35 2PZ 0.00021 0.65995 -0.00008 0.00003 0.00004 36 3S 0.18327 -0.00017 -1.25635 1.19143 0.94189 37 3PX -0.28174 0.00014 0.31604 -0.58466 -1.25622 38 3PY 0.55364 -0.00014 0.90469 0.22179 0.39538 39 3PZ -0.00020 -0.61590 0.00014 -0.00004 -0.00007 40 4XX 0.05186 -0.00001 0.02049 -0.03861 0.04589 41 4YY 0.02500 0.00000 0.02812 -0.08192 -0.10374 42 4ZZ -0.01451 0.00000 -0.02578 0.00987 0.01276 43 4XY -0.02053 0.00001 0.02240 -0.10079 -0.01189 44 4XZ 0.00000 -0.01353 0.00001 0.00000 0.00000 45 4YZ -0.00001 -0.03384 0.00001 -0.00001 -0.00001 46 4 H 1S 0.16070 0.16303 -0.00001 -0.22814 -0.00003 47 2S 0.09995 0.16185 -0.00001 -0.14068 -0.00003 48 5 H 1S 0.16930 -0.00006 -0.17172 -0.36234 0.22950 49 2S -0.24359 0.00011 0.52048 0.18586 -0.19508 50 6 H 1S 0.16930 -0.00003 0.17172 -0.36234 -0.22950 51 2S -0.24359 0.00006 -0.52048 0.18586 0.19508 52 7 H 1S 0.16060 -0.16312 0.00001 -0.22807 0.00003 53 2S 0.09983 -0.16189 0.00001 -0.14065 0.00003 54 8 O 1S -0.00521 0.00000 -0.00808 0.01605 0.00750 55 2S 0.25790 -0.00009 0.11423 -0.03687 -0.01092 56 2PX 0.04377 -0.00001 0.01918 0.10290 0.14278 57 2PY -0.23567 0.00006 -0.25528 -0.21995 -0.15891 58 2PZ 0.00006 0.12559 0.00000 0.00000 -0.00001 59 3S -0.94906 0.00028 -0.45797 -0.43865 -0.67681 60 3PX -0.07918 0.00006 0.31618 -0.28246 -0.29382 61 3PY 0.24450 -0.00007 0.04485 0.17038 0.13283 62 3PZ 0.00004 0.15211 -0.00003 -0.00003 -0.00002 63 4XX 0.01091 -0.00001 -0.02241 -0.06217 -0.11042 64 4YY 0.01777 -0.00001 0.00536 -0.01150 0.01341 65 4ZZ 0.11646 -0.00003 0.04768 0.03676 0.03919 66 4XY -0.00712 0.00000 -0.06388 0.04251 0.03962 67 4XZ 0.00000 0.02244 0.00000 -0.00001 -0.00001 68 4YZ 0.00000 -0.00385 0.00001 0.00000 0.00000 69 9 O 1S -0.00521 0.00000 0.00808 0.01605 -0.00750 70 2S 0.25790 -0.00010 -0.11423 -0.03687 0.01092 71 2PX 0.04377 -0.00001 -0.01918 0.10290 -0.14279 72 2PY 0.23566 -0.00011 -0.25528 0.21995 -0.15891 73 2PZ 0.00005 0.12559 -0.00001 -0.00001 -0.00001 74 3S -0.94906 0.00039 0.45797 -0.43864 0.67681 75 3PX -0.07918 0.00002 -0.31618 -0.28245 0.29382 76 3PY -0.24450 0.00009 0.04485 -0.17038 0.13283 77 3PZ 0.00005 0.15211 0.00001 -0.00001 -0.00001 78 4XX 0.01091 0.00000 0.02241 -0.06217 0.11042 79 4YY 0.01776 -0.00001 -0.00536 -0.01150 -0.01341 80 4ZZ 0.11646 -0.00005 -0.04768 0.03676 -0.03919 81 4XY 0.00712 -0.00001 -0.06388 -0.04251 0.03962 82 4XZ 0.00001 0.02244 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00385 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62280 0.68299 0.73426 0.81363 0.82013 1 1 C 1S 0.00000 0.00000 -0.02321 -0.07607 0.00005 2 2S -0.00001 0.00001 -0.36902 0.16296 -0.00017 3 2PX -0.00001 -0.00004 -0.07466 -0.32211 0.00015 4 2PY -0.00003 -0.00001 0.00000 0.00000 -0.00003 5 2PZ 0.00000 -0.65452 0.00010 -0.00062 -0.88403 6 3S 0.00000 -0.00004 0.78828 -0.12766 0.00022 7 3PX 0.00001 0.00017 -0.48967 0.83140 -0.00049 8 3PY 0.00006 0.00006 0.00000 0.00000 0.00007 9 3PZ 0.00000 1.94070 -0.00020 0.00129 1.77453 10 4XX 0.00000 0.00002 0.06492 -0.07973 0.00004 11 4YY 0.00000 -0.00001 -0.11508 0.09959 -0.00008 12 4ZZ 0.00000 0.00000 -0.04650 -0.08208 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.10894 0.00001 -0.00012 -0.18439 15 4YZ 0.00347 0.00000 0.00000 -0.00001 0.00000 16 2 C 1S 0.00000 0.00000 0.00595 0.02458 -0.00002 17 2S -0.00002 0.00001 -0.24815 0.32711 -0.00027 18 2PX 0.00003 0.00001 0.31251 -0.19877 0.00025 19 2PY 0.00001 0.00006 -0.28500 0.06643 -0.00017 20 2PZ -0.75293 0.28846 0.00000 0.00000 -0.02287 21 3S 0.00008 -0.00011 -0.42316 -0.35619 0.00073 22 3PX -0.00009 0.00004 -0.69819 0.40328 -0.00081 23 3PY 0.00001 -0.00016 1.00570 -0.13208 0.00074 24 3PZ 1.25202 -0.38319 0.00002 -0.00003 0.00666 25 4XX 0.00000 0.00000 0.06421 0.07989 -0.00005 26 4YY 0.00000 -0.00002 -0.06091 0.04110 -0.00001 27 4ZZ 0.00000 0.00001 -0.00470 -0.04399 0.00003 28 4XY 0.00000 -0.00002 -0.07019 0.01991 -0.00002 29 4XZ 0.02193 -0.04282 0.00001 -0.00003 -0.02973 30 4YZ 0.01391 0.05934 -0.00001 0.00001 0.00489 31 3 C 1S 0.00000 0.00001 0.00595 0.02458 -0.00001 32 2S -0.00002 -0.00003 -0.24815 0.32710 -0.00028 33 2PX -0.00003 -0.00004 0.31251 -0.19877 0.00007 34 2PY -0.00002 0.00005 0.28499 -0.06643 -0.00006 35 2PZ 0.75293 0.28846 0.00001 0.00000 -0.02287 36 3S -0.00002 0.00010 -0.42317 -0.35620 -0.00017 37 3PX 0.00006 0.00003 -0.69817 0.40330 0.00016 38 3PY 0.00007 -0.00015 -1.00570 0.13211 0.00049 39 3PZ -1.25202 -0.38319 -0.00003 -0.00002 0.00666 40 4XX 0.00001 0.00000 0.06421 0.07989 -0.00004 41 4YY 0.00000 0.00002 -0.06091 0.04110 -0.00006 42 4ZZ 0.00000 -0.00001 -0.00470 -0.04399 0.00003 43 4XY 0.00000 0.00002 0.07019 -0.01991 0.00002 44 4XZ -0.02193 -0.04282 0.00001 -0.00002 -0.02973 45 4YZ 0.01391 -0.05934 0.00001 -0.00001 -0.00489 46 4 H 1S 0.00000 -0.35296 -0.19732 -0.59606 0.64608 47 2S 0.00000 -0.66821 -0.31354 0.68391 -1.59236 48 5 H 1S -0.00001 0.00002 0.38389 0.09190 -0.00005 49 2S 0.00003 -0.00009 0.51271 -0.21318 0.00056 50 6 H 1S 0.00000 0.00010 0.38388 0.09190 0.00001 51 2S -0.00001 -0.00003 0.51271 -0.21319 -0.00028 52 7 H 1S 0.00000 0.35306 -0.19721 -0.59690 -0.64531 53 2S 0.00000 0.66819 -0.31390 0.68619 1.59133 54 8 O 1S 0.00000 0.00000 -0.00235 0.00839 -0.00001 55 2S 0.00000 0.00006 -0.06090 -0.28939 0.00019 56 2PX 0.00000 -0.00002 0.16389 0.28068 -0.00017 57 2PY -0.00002 0.00003 0.19274 -0.14304 0.00012 58 2PZ 0.07022 -0.25965 0.00004 0.00005 0.13496 59 3S -0.00005 -0.00006 -0.02917 0.40900 -0.00016 60 3PX -0.00001 0.00001 -0.06983 -0.19640 0.00014 61 3PY 0.00001 -0.00002 0.08568 0.22845 -0.00022 62 3PZ 0.11496 -0.03185 0.00000 -0.00018 -0.29093 63 4XX -0.00001 0.00002 -0.09139 -0.03067 0.00001 64 4YY 0.00000 0.00002 0.01600 -0.14157 0.00011 65 4ZZ 0.00001 0.00002 0.01374 -0.09272 0.00005 66 4XY 0.00000 0.00000 -0.04646 -0.00484 -0.00001 67 4XZ 0.02878 -0.00241 -0.00001 0.00004 0.04906 68 4YZ -0.03238 -0.03342 0.00000 0.00003 0.04986 69 9 O 1S 0.00000 0.00000 -0.00235 0.00839 0.00000 70 2S 0.00001 0.00002 -0.06090 -0.28939 0.00021 71 2PX 0.00000 -0.00003 0.16389 0.28068 -0.00015 72 2PY 0.00000 -0.00002 -0.19274 0.14304 -0.00011 73 2PZ -0.07022 -0.25965 0.00000 0.00005 0.13496 74 3S -0.00004 0.00001 -0.02918 0.40900 -0.00044 75 3PX -0.00002 0.00000 -0.06984 -0.19640 0.00005 76 3PY -0.00001 0.00004 -0.08568 -0.22845 0.00010 77 3PZ -0.11496 -0.03185 0.00001 -0.00017 -0.29093 78 4XX 0.00000 0.00000 -0.09139 -0.03067 0.00002 79 4YY 0.00000 0.00001 0.01600 -0.14157 0.00010 80 4ZZ 0.00000 0.00000 0.01374 -0.09272 0.00007 81 4XY 0.00000 0.00000 0.04646 0.00484 -0.00001 82 4XZ -0.02878 -0.00241 0.00000 0.00003 0.04906 83 4YZ -0.03238 0.03342 0.00000 -0.00003 -0.04986 41 42 43 44 45 V V V V V Eigenvalues -- 0.83621 0.87429 0.89745 0.96953 0.99008 1 1 C 1S 0.00000 -0.01073 -0.00974 0.00000 0.00000 2 2S 0.00000 0.06515 -1.22270 0.00002 0.00000 3 2PX 0.00000 -0.03107 0.48324 0.00001 0.00000 4 2PY -0.06809 0.00000 0.00000 0.00008 0.15657 5 2PZ 0.00013 0.00006 -0.00003 0.00000 0.00000 6 3S 0.00000 -0.31497 3.10301 -0.00001 0.00000 7 3PX 0.00000 -0.12112 -0.38148 0.00001 0.00000 8 3PY 0.15396 0.00000 0.00000 -0.00027 -0.57201 9 3PZ -0.00020 -0.00010 0.00002 0.00000 -0.00004 10 4XX 0.00000 0.04067 -0.05985 -0.00001 0.00000 11 4YY 0.00000 -0.03817 -0.08389 0.00000 0.00000 12 4ZZ 0.00000 -0.03568 0.02129 0.00001 0.00000 13 4XY -0.02164 0.00000 0.00000 0.00000 -0.01729 14 4XZ 0.00003 0.00000 0.00001 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.12611 0.00004 16 2 C 1S -0.01180 0.01482 0.01557 0.00000 -0.01413 17 2S 0.07110 -0.79370 0.06542 -0.00008 -0.78583 18 2PX 0.53074 -0.35140 -0.16021 0.00000 -0.09524 19 2PY -0.66382 0.42137 0.05126 -0.00003 -0.23202 20 2PZ 0.00002 -0.00001 0.00000 0.06324 -0.00003 21 3S 2.24167 1.93160 0.00652 -0.00019 1.41245 22 3PX -2.63242 0.81804 0.27520 0.00046 1.69583 23 3PY 3.32914 -1.14715 -0.06228 -0.00032 -0.21292 24 3PZ -0.00002 0.00002 -0.00001 -0.43370 0.00018 25 4XX -0.01036 -0.02149 0.08668 -0.00005 -0.16587 26 4YY 0.13882 -0.02667 0.00721 0.00000 -0.00395 27 4ZZ -0.00917 -0.06596 -0.04485 0.00001 0.01287 28 4XY 0.02520 -0.12470 -0.01939 0.00002 0.06674 29 4XZ 0.00001 0.00000 0.00000 -0.00122 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.01302 -0.00001 31 3 C 1S 0.01180 0.01482 0.01557 0.00001 0.01413 32 2S -0.07111 -0.79370 0.06542 0.00010 0.78583 33 2PX -0.53075 -0.35140 -0.16022 -0.00003 0.09524 34 2PY -0.66382 -0.42137 -0.05126 -0.00004 -0.23202 35 2PZ -0.00003 -0.00003 -0.00002 -0.06324 0.00001 36 3S -2.24165 1.93162 0.00652 0.00023 -1.41245 37 3PX 2.63243 0.81802 0.27520 -0.00044 -1.69583 38 3PY 3.32914 1.14712 0.06228 -0.00027 -0.21292 39 3PZ 0.00021 0.00009 0.00003 0.43370 -0.00021 40 4XX 0.01036 -0.02149 0.08668 0.00005 0.16588 41 4YY -0.13882 -0.02667 0.00721 0.00001 0.00395 42 4ZZ 0.00917 -0.06596 -0.04485 -0.00002 -0.01287 43 4XY 0.02520 0.12470 0.01939 0.00001 0.06674 44 4XZ 0.00001 0.00001 0.00000 0.00122 0.00001 45 4YZ 0.00000 0.00001 0.00000 0.01302 0.00001 46 4 H 1S -0.00012 -0.07175 0.36357 0.00001 0.00002 47 2S 0.00023 0.09926 -1.19830 0.00000 0.00001 48 5 H 1S -0.21492 0.39989 0.11159 -0.00017 -0.59490 49 2S 2.37095 -1.77549 -0.29847 -0.00017 -0.73187 50 6 H 1S 0.21492 0.39988 0.11159 0.00017 0.59490 51 2S -2.37096 -1.77548 -0.29847 0.00013 0.73186 52 7 H 1S 0.00013 -0.07173 0.36359 0.00001 -0.00002 53 2S -0.00023 0.09912 -1.19833 0.00000 -0.00001 54 8 O 1S -0.00749 -0.01255 0.00132 0.00000 0.00908 55 2S -0.06962 -0.01026 -0.26356 -0.00011 -0.14807 56 2PX -0.03822 0.00166 0.13691 0.00010 0.17042 57 2PY 0.02332 0.10617 -0.28806 -0.00005 -0.05893 58 2PZ -0.00004 0.00002 -0.00001 0.66266 -0.00019 59 3S 0.76421 0.15002 0.20631 0.00010 -0.01945 60 3PX 0.20902 -0.03753 -0.01966 -0.00025 -0.50975 61 3PY -0.31737 -0.39827 0.46703 0.00014 0.23143 62 3PZ 0.00006 -0.00001 0.00000 -0.85099 0.00026 63 4XX -0.02050 -0.05637 -0.11162 -0.00004 -0.07942 64 4YY 0.02625 0.05007 -0.08486 -0.00002 0.01543 65 4ZZ -0.04568 -0.01015 -0.08548 -0.00004 -0.05968 66 4XY -0.06371 -0.01444 -0.06622 -0.00001 -0.05520 67 4XZ -0.00001 -0.00001 0.00001 0.05576 -0.00001 68 4YZ -0.00001 0.00000 0.00000 -0.00570 0.00000 69 9 O 1S 0.00749 -0.01255 0.00132 0.00000 -0.00908 70 2S 0.06962 -0.01026 -0.26356 0.00013 0.14807 71 2PX 0.03822 0.00166 0.13691 -0.00010 -0.17042 72 2PY 0.02332 -0.10617 0.28806 -0.00006 -0.05893 73 2PZ -0.00002 0.00002 -0.00001 -0.66266 0.00016 74 3S -0.76421 0.15003 0.20631 -0.00014 0.01945 75 3PX -0.20902 -0.03753 -0.01966 0.00026 0.50975 76 3PY -0.31736 0.39827 -0.46703 0.00014 0.23143 77 3PZ 0.00005 -0.00001 0.00001 0.85099 -0.00022 78 4XX 0.02050 -0.05637 -0.11162 0.00006 0.07942 79 4YY -0.02625 0.05007 -0.08486 0.00002 -0.01543 80 4ZZ 0.04568 -0.01015 -0.08548 0.00004 0.05968 81 4XY -0.06371 0.01444 0.06622 -0.00001 -0.05520 82 4XZ -0.00001 0.00000 0.00000 -0.05576 0.00002 83 4YZ 0.00001 0.00000 0.00000 -0.00570 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 1.02681 1.05123 1.06937 1.14509 1.20202 1 1 C 1S 0.00000 0.00000 0.00001 0.02633 -0.09379 2 2S 0.00000 0.00000 0.00012 0.47214 -1.53095 3 2PX 0.00000 0.00000 0.00000 -0.09241 -0.14577 4 2PY -0.22759 0.05903 -0.00003 0.00000 0.00000 5 2PZ 0.00002 -0.00002 -0.13674 0.00001 -0.00001 6 3S 0.00000 0.00000 -0.00012 -0.49119 3.80129 7 3PX 0.00000 0.00000 0.00012 0.15284 0.22401 8 3PY 0.89190 0.35460 0.00019 0.00000 0.00000 9 3PZ -0.00015 0.00013 1.13133 -0.00016 0.00010 10 4XX 0.00000 0.00000 0.00004 0.33475 -0.06141 11 4YY 0.00000 0.00000 0.00003 -0.03324 -0.05812 12 4ZZ 0.00000 0.00000 -0.00003 -0.13320 -0.06000 13 4XY -0.05313 0.10087 0.00000 0.00000 0.00000 14 4XZ -0.00002 0.00001 0.15508 -0.00006 0.00000 15 4YZ -0.00003 -0.00003 0.00000 0.00000 -0.00002 16 2 C 1S -0.00742 -0.02626 0.00000 -0.00196 0.01336 17 2S -0.80562 -0.86220 -0.00008 0.11495 0.27818 18 2PX -0.22418 0.05034 -0.00006 0.08127 0.08811 19 2PY -0.26307 0.00860 -0.00007 -0.07337 0.13979 20 2PZ 0.00000 0.00001 0.01093 0.00000 0.00000 21 3S 4.19186 4.03350 0.00052 -1.05595 -0.69841 22 3PX -0.09638 -1.93262 0.00019 0.27580 0.78419 23 3PY 2.22988 1.74495 0.00040 0.64829 -0.41797 24 3PZ -0.00004 -0.00001 0.12957 -0.00004 0.00000 25 4XX 0.01459 -0.06099 0.00001 0.01478 -0.04489 26 4YY 0.03831 0.01884 0.00000 0.02233 0.08699 27 4ZZ -0.06650 -0.02382 -0.00001 -0.05769 -0.07134 28 4XY -0.00237 -0.03066 -0.00001 -0.14123 -0.02903 29 4XZ -0.00001 0.00001 0.08498 -0.00001 0.00000 30 4YZ -0.00001 0.00002 0.12563 -0.00002 0.00003 31 3 C 1S 0.00742 0.02626 0.00000 -0.00196 0.01336 32 2S 0.80562 0.86220 0.00020 0.11495 0.27818 33 2PX 0.22418 -0.05034 0.00003 0.08127 0.08811 34 2PY -0.26307 0.00859 -0.00004 0.07337 -0.13979 35 2PZ 0.00000 0.00000 0.01093 0.00000 0.00000 36 3S -4.19186 -4.03350 -0.00084 -1.05595 -0.69841 37 3PX 0.09639 1.93263 -0.00011 0.27580 0.78418 38 3PY 2.22989 1.74495 0.00024 -0.64829 0.41796 39 3PZ 0.00011 0.00014 0.12957 0.00003 0.00005 40 4XX -0.01459 0.06099 0.00000 0.01478 -0.04489 41 4YY -0.03831 -0.01884 0.00001 0.02233 0.08699 42 4ZZ 0.06650 0.02382 0.00000 -0.05769 -0.07134 43 4XY -0.00237 -0.03066 0.00002 0.14124 0.02903 44 4XZ -0.00001 0.00001 0.08498 -0.00001 -0.00004 45 4YZ 0.00002 -0.00003 -0.12563 0.00003 -0.00002 46 4 H 1S 0.00004 -0.00003 -0.24183 -0.07955 -0.34126 47 2S 0.00002 -0.00004 -0.24785 0.31027 -0.61939 48 5 H 1S 0.11791 0.47126 -0.00002 0.07167 -0.22673 49 2S 0.00436 0.36633 -0.00002 0.20726 -0.24626 50 6 H 1S -0.11791 -0.47126 0.00006 0.07167 -0.22673 51 2S -0.00436 -0.36633 0.00008 0.20726 -0.24625 52 7 H 1S -0.00003 0.00003 0.24183 -0.07963 -0.34121 53 2S -0.00002 0.00005 0.24798 0.31023 -0.61931 54 8 O 1S 0.00751 -0.00517 0.00000 -0.02783 -0.01069 55 2S 0.49444 -0.08837 0.00004 -0.45116 -0.22928 56 2PX -0.21244 -0.10708 -0.00009 -0.37870 -0.29945 57 2PY 0.32459 -0.38890 0.00002 -0.28511 0.24070 58 2PZ -0.00001 0.00001 0.57423 -0.00005 0.00001 59 3S -0.90371 1.01428 -0.00008 1.35308 0.30536 60 3PX 0.57343 0.64291 0.00019 0.92661 1.01649 61 3PY -0.62899 0.39169 -0.00003 0.43434 -0.34036 62 3PZ 0.00003 -0.00001 -0.95297 0.00011 -0.00005 63 4XX 0.20888 0.03888 0.00002 -0.25769 -0.06710 64 4YY 0.12978 0.05544 0.00001 0.03541 -0.14589 65 4ZZ 0.13075 -0.16876 0.00000 -0.20406 0.04477 66 4XY -0.00247 -0.02629 0.00000 -0.02855 -0.00205 67 4XZ 0.00003 0.00000 -0.09352 0.00002 0.00002 68 4YZ 0.00002 0.00000 -0.10079 0.00001 0.00001 69 9 O 1S -0.00751 0.00517 0.00000 -0.02783 -0.01069 70 2S -0.49444 0.08837 -0.00014 -0.45116 -0.22928 71 2PX 0.21244 0.10708 0.00002 -0.37870 -0.29945 72 2PY 0.32459 -0.38890 0.00013 0.28511 -0.24069 73 2PZ -0.00022 0.00001 0.57423 -0.00006 0.00002 74 3S 0.90371 -1.01428 0.00038 1.35308 0.30536 75 3PX -0.57343 -0.64291 -0.00004 0.92661 1.01649 76 3PY -0.62899 0.39169 -0.00021 -0.43434 0.34035 77 3PZ 0.00032 -0.00002 -0.95297 0.00012 -0.00006 78 4XX -0.20887 -0.03888 -0.00005 -0.25769 -0.06710 79 4YY -0.12978 -0.05544 -0.00003 0.03541 -0.14589 80 4ZZ -0.13075 0.16876 -0.00005 -0.20406 0.04477 81 4XY -0.00247 -0.02629 0.00000 0.02855 0.00205 82 4XZ 0.00000 -0.00002 -0.09352 0.00002 -0.00002 83 4YZ -0.00002 0.00001 0.10079 -0.00002 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 1.36132 1.39303 1.41136 1.45098 1.53346 1 1 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.03568 2 2S 0.00000 -0.00010 -0.00001 -0.00003 -0.48775 3 2PX 0.00000 0.00002 -0.00001 -0.00001 0.27918 4 2PY -0.18907 -0.00017 -0.00003 -0.00001 0.00000 5 2PZ 0.00000 0.00000 -0.02559 -0.14790 0.00000 6 3S 0.00000 0.00036 -0.00001 0.00002 3.05164 7 3PX 0.00000 0.00003 0.00001 0.00001 0.39571 8 3PY -1.07690 -0.00099 -0.00016 -0.00001 0.00000 9 3PZ 0.00009 0.00000 -0.15974 0.76022 -0.00019 10 4XX 0.00000 -0.00003 -0.00005 -0.00005 -0.27475 11 4YY 0.00000 0.00005 0.00003 0.00003 0.37276 12 4ZZ 0.00000 -0.00001 0.00002 0.00002 -0.04176 13 4XY -0.17845 -0.00013 -0.00002 -0.00001 0.00000 14 4XZ 0.00002 0.00000 -0.13913 0.04613 0.00001 15 4YZ -0.00055 0.58672 0.00000 0.00000 -0.00010 16 2 C 1S -0.01915 -0.00002 0.00000 0.00000 0.00275 17 2S -0.09830 -0.00009 -0.00001 -0.00003 -0.16867 18 2PX 0.07331 0.00009 0.00001 0.00000 -0.05867 19 2PY 0.06063 0.00007 0.00001 0.00001 -0.15399 20 2PZ 0.00004 -0.04035 0.01339 0.18160 -0.00003 21 3S 0.71396 0.00067 -0.00003 0.00028 -0.79231 22 3PX 0.20468 0.00019 0.00003 -0.00014 -0.35682 23 3PY 2.03882 0.00213 0.00013 0.00024 1.19200 24 3PZ 0.00027 -0.21104 -0.06819 -0.04310 0.00004 25 4XX -0.10984 -0.00012 -0.00001 -0.00002 -0.20101 26 4YY 0.03194 0.00004 -0.00001 0.00004 0.06248 27 4ZZ 0.01756 0.00002 0.00001 -0.00002 0.07844 28 4XY -0.09759 -0.00009 -0.00002 0.00002 0.10285 29 4XZ 0.00017 -0.20762 0.40155 0.29281 -0.00009 30 4YZ 0.00004 -0.04805 0.22221 -0.54609 0.00001 31 3 C 1S 0.01915 0.00002 0.00000 0.00000 0.00274 32 2S 0.09830 0.00013 -0.00002 0.00006 -0.16867 33 2PX -0.07331 -0.00009 0.00002 0.00000 -0.05867 34 2PY 0.06063 0.00006 0.00002 0.00000 0.15399 35 2PZ -0.00004 0.04035 0.01339 0.18160 0.00002 36 3S -0.71396 -0.00088 -0.00012 -0.00049 -0.79229 37 3PX -0.20467 -0.00011 -0.00001 0.00025 -0.35682 38 3PY 2.03882 0.00204 0.00002 0.00019 -1.19202 39 3PZ -0.00019 0.21104 -0.06818 -0.04310 -0.00007 40 4XX 0.10984 0.00007 -0.00004 -0.00003 -0.20101 41 4YY -0.03194 -0.00003 0.00001 -0.00002 0.06248 42 4ZZ -0.01756 0.00001 0.00003 0.00004 0.07844 43 4XY -0.09759 -0.00009 0.00001 -0.00004 -0.10285 44 4XZ -0.00020 0.20762 0.40155 0.29281 0.00001 45 4YZ 0.00004 -0.04805 -0.22221 0.54609 -0.00001 46 4 H 1S -0.00002 -0.00003 0.04184 -0.07563 -0.16206 47 2S -0.00001 -0.00005 -0.05831 -0.34983 -0.38635 48 5 H 1S 0.32022 0.00035 0.00002 0.00005 0.52774 49 2S 0.47906 0.00052 0.00003 0.00007 0.49440 50 6 H 1S -0.32022 -0.00032 0.00001 -0.00002 0.52774 51 2S -0.47906 -0.00050 0.00002 -0.00007 0.49440 52 7 H 1S 0.00002 -0.00003 -0.04182 0.07562 -0.16210 53 2S 0.00001 -0.00005 0.05832 0.34979 -0.38646 54 8 O 1S 0.01080 0.00001 -0.00001 -0.00001 0.04376 55 2S 0.33410 0.00039 -0.00011 -0.00014 0.46665 56 2PX 0.54316 0.00048 0.00002 -0.00002 -0.18235 57 2PY 0.05949 0.00003 0.00002 0.00002 -0.22648 58 2PZ -0.00010 0.11388 -0.11404 0.07335 -0.00003 59 3S -0.65771 -0.00080 0.00029 0.00045 -1.57652 60 3PX -1.69022 -0.00149 -0.00007 0.00010 0.88457 61 3PY -0.39460 -0.00030 -0.00009 -0.00011 1.06976 62 3PZ 0.00020 -0.25096 0.35148 -0.21820 0.00007 63 4XX 0.23231 0.00027 0.00000 -0.00004 0.30000 64 4YY 0.01202 0.00000 -0.00006 -0.00007 -0.04137 65 4ZZ 0.00052 0.00002 -0.00004 0.00000 0.15818 66 4XY -0.08556 -0.00010 -0.00001 0.00000 0.24219 67 4XZ 0.00035 -0.35525 -0.30755 -0.02976 -0.00001 68 4YZ 0.00018 -0.20205 0.24193 0.06724 0.00008 69 9 O 1S -0.01080 -0.00001 0.00000 0.00000 0.04376 70 2S -0.33410 -0.00038 0.00003 -0.00003 0.46665 71 2PX -0.54316 -0.00053 -0.00005 -0.00002 -0.18234 72 2PY 0.05950 0.00004 0.00003 0.00000 0.22648 73 2PZ 0.00016 -0.11388 -0.11404 0.07335 0.00000 74 3S 0.65771 0.00073 -0.00008 0.00001 -1.57652 75 3PX 1.69022 0.00173 0.00019 0.00003 0.88457 76 3PY -0.39461 -0.00038 -0.00009 0.00000 -1.06976 77 3PZ -0.00037 0.25096 0.35148 -0.21820 -0.00003 78 4XX -0.23231 -0.00022 0.00001 0.00001 0.30000 79 4YY -0.01202 -0.00005 0.00003 -0.00004 -0.04137 80 4ZZ -0.00052 0.00000 0.00000 0.00002 0.15818 81 4XY -0.08556 -0.00012 -0.00001 -0.00003 -0.24219 82 4XZ -0.00031 0.35526 -0.30755 -0.02976 0.00002 83 4YZ 0.00021 -0.20205 -0.24193 -0.06724 0.00011 56 57 58 59 60 V V V V V Eigenvalues -- 1.57867 1.67373 1.71422 1.86932 1.90648 1 1 C 1S 0.00001 0.00000 -0.06000 -0.01272 -0.06222 2 2S 0.00007 0.00000 -0.88389 -0.22113 -0.52066 3 2PX -0.00006 0.00000 0.00111 0.03748 0.02535 4 2PY 0.00003 0.33067 0.00000 0.00000 0.00002 5 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 6 3S -0.00053 0.00001 3.16858 0.82865 2.14030 7 3PX -0.00007 0.00001 1.08882 0.06067 0.60891 8 3PY 0.00002 0.61803 -0.00001 0.00000 -0.00002 9 3PZ 0.00000 -0.00013 -0.00003 -0.00022 0.00008 10 4XX 0.00004 0.00000 0.27751 -0.42802 0.28161 11 4YY -0.00007 0.00000 0.03417 0.41292 -0.39919 12 4ZZ 0.00002 0.00000 -0.29704 -0.00108 0.14780 13 4XY -0.00003 0.07917 0.00000 0.00000 -0.00004 14 4XZ 0.00000 -0.00002 -0.00003 0.00008 -0.00003 15 4YZ -0.26057 -0.00005 0.00000 -0.00003 0.00000 16 2 C 1S 0.00000 0.03726 -0.00766 0.00520 0.01595 17 2S 0.00011 0.65271 -0.02154 0.15362 0.41940 18 2PX 0.00002 0.01801 -0.07563 0.19034 -0.24081 19 2PY 0.00003 0.06312 -0.03170 0.05373 -0.01828 20 2PZ -0.10614 0.00001 0.00001 0.00001 0.00001 21 3S -0.00042 -5.22504 0.71913 -0.20675 -0.15039 22 3PX 0.00033 2.62402 -0.14306 0.19431 0.39745 23 3PY -0.00058 -2.78973 -0.36174 -0.13293 -0.21739 24 3PZ 0.13185 -0.00003 -0.00001 -0.00002 -0.00001 25 4XX 0.00004 -0.00136 0.14973 0.09968 -0.41681 26 4YY -0.00001 -0.01752 0.03503 -0.13917 0.06586 27 4ZZ -0.00002 -0.07053 -0.22347 0.10336 0.36795 28 4XY -0.00003 0.08062 0.04410 -0.57230 -0.10613 29 4XZ -0.38779 0.00007 0.00003 0.00001 0.00002 30 4YZ 0.02633 -0.00001 -0.00005 -0.00006 -0.00002 31 3 C 1S 0.00000 -0.03726 -0.00766 0.00520 0.01595 32 2S -0.00002 -0.65271 -0.02153 0.15362 0.41938 33 2PX 0.00002 -0.01801 -0.07563 0.19034 -0.24080 34 2PY -0.00004 0.06312 0.03170 -0.05372 0.01827 35 2PZ 0.10614 0.00000 0.00002 0.00001 0.00000 36 3S 0.00063 5.22505 0.71908 -0.20676 -0.15024 37 3PX -0.00012 -2.62403 -0.14303 0.19430 0.39739 38 3PY -0.00012 -2.78972 0.36178 0.13294 0.21726 39 3PZ -0.13185 -0.00019 -0.00003 0.00004 0.00000 40 4XX -0.00001 0.00137 0.14973 0.09968 -0.41681 41 4YY 0.00000 0.01752 0.03503 -0.13918 0.06586 42 4ZZ 0.00003 0.07053 -0.22347 0.10336 0.36795 43 4XY 0.00004 0.08062 -0.04410 0.57230 0.10612 44 4XZ 0.38779 0.00000 0.00008 -0.00002 0.00001 45 4YZ 0.02633 0.00001 0.00003 0.00002 0.00000 46 4 H 1S 0.00003 0.00001 -0.15325 -0.00848 -0.31949 47 2S 0.00007 0.00004 -0.23856 -0.11349 -0.13194 48 5 H 1S -0.00016 -0.23646 -0.15575 -0.42394 -0.03837 49 2S -0.00021 -1.02426 -0.18835 0.07209 -0.18815 50 6 H 1S -0.00008 0.23646 -0.15575 -0.42395 -0.03835 51 2S 0.00002 1.02426 -0.18836 0.07208 -0.18811 52 7 H 1S 0.00003 -0.00002 -0.15326 -0.00863 -0.31941 53 2S 0.00007 -0.00005 -0.23852 -0.11363 -0.13186 54 8 O 1S -0.00001 0.07365 0.06276 -0.01142 0.00147 55 2S -0.00006 1.15907 0.82222 0.13072 0.57624 56 2PX 0.00001 -0.02939 0.00321 0.09459 0.15841 57 2PY 0.00002 -0.20349 -0.01007 -0.03435 -0.14787 58 2PZ 0.02015 0.00000 0.00000 -0.00002 0.00002 59 3S 0.00016 -3.82210 -2.80861 -0.10615 -1.17416 60 3PX -0.00013 -0.35382 -0.06172 0.31325 0.00773 61 3PY -0.00013 1.09382 0.72570 0.08676 0.40085 62 3PZ 0.12912 -0.00004 -0.00006 0.00006 -0.00005 63 4XX -0.00002 0.27327 0.33473 0.01541 -0.13120 64 4YY 0.00003 0.57704 0.47429 0.07540 0.20446 65 4ZZ -0.00007 -0.00865 -0.23935 -0.07440 0.20182 66 4XY -0.00004 -0.04425 -0.07535 0.09141 -0.05328 67 4XZ -0.22634 0.00000 -0.00001 -0.00004 0.00001 68 4YZ 0.43822 -0.00004 -0.00002 -0.00010 0.00001 69 9 O 1S -0.00001 -0.07365 0.06276 -0.01142 0.00147 70 2S -0.00017 -1.15906 0.82223 0.13072 0.57622 71 2PX 0.00005 0.02939 0.00320 0.09459 0.15843 72 2PY -0.00007 -0.20349 0.01007 0.03435 0.14783 73 2PZ -0.02015 0.00000 0.00000 -0.00002 0.00002 74 3S 0.00058 3.82208 -2.80865 -0.10614 -1.17414 75 3PX -0.00014 0.35382 -0.06172 0.31326 0.00771 76 3PY 0.00031 1.09382 -0.72571 -0.08676 -0.40079 77 3PZ -0.12912 0.00005 -0.00002 0.00005 -0.00004 78 4XX -0.00009 -0.27327 0.33473 0.01542 -0.13123 79 4YY -0.00002 -0.57703 0.47429 0.07540 0.20451 80 4ZZ -0.00002 0.00865 -0.23935 -0.07440 0.20180 81 4XY 0.00006 -0.04425 0.07535 -0.09142 0.05329 82 4XZ 0.22634 -0.00005 0.00000 -0.00005 0.00000 83 4YZ 0.43822 -0.00006 0.00000 0.00006 -0.00003 61 62 63 64 65 V V V V V Eigenvalues -- 1.90914 1.93907 1.99425 2.03645 2.17795 1 1 C 1S 0.00000 0.00000 0.00001 -0.05786 -0.02068 2 2S 0.00003 0.00000 0.00000 0.04531 -0.57036 3 2PX 0.00000 0.00000 -0.00005 0.25314 -0.05005 4 2PY 0.27657 0.20723 0.00001 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.09563 0.00001 0.00000 6 3S -0.00013 0.00001 -0.00038 1.64732 1.21090 7 3PX -0.00004 0.00000 0.00009 -0.01356 0.76800 8 3PY -0.28711 -0.10368 0.00003 0.00000 -0.00001 9 3PZ -0.00004 0.00000 1.55354 0.00033 -0.00006 10 4XX -0.00002 0.00000 -0.00008 -0.31210 0.36538 11 4YY 0.00003 0.00000 0.00010 -0.18091 0.36637 12 4ZZ -0.00001 0.00000 -0.00004 0.51916 -0.68603 13 4XY -0.60614 -0.42527 -0.00002 0.00000 -0.00001 14 4XZ 0.00001 0.00002 -0.58878 -0.00010 -0.00034 15 4YZ 0.00002 0.00006 0.00000 -0.00002 -0.00069 16 2 C 1S 0.00672 -0.01691 0.00000 0.00870 0.04699 17 2S 0.15412 -0.00381 -0.00003 0.13141 0.40075 18 2PX -0.08621 -0.03664 0.00003 -0.06602 -0.09431 19 2PY -0.14124 0.29982 -0.00005 0.20052 0.29691 20 2PZ 0.00000 0.00001 0.02637 0.00001 -0.00002 21 3S -1.33795 1.93271 0.00011 -0.03531 -0.57817 22 3PX 0.54504 -0.85213 0.00000 -0.11149 0.43399 23 3PY -1.16731 1.47322 0.00007 -0.15115 -0.37964 24 3PZ -0.00002 0.00002 0.03509 0.00000 -0.00009 25 4XX 0.00838 -0.18159 -0.00006 0.36958 0.04367 26 4YY -0.01056 0.18057 0.00009 -0.41697 -0.40180 27 4ZZ 0.01769 0.06010 -0.00006 0.15469 0.53659 28 4XY -0.11520 0.21069 -0.00010 0.13256 0.12628 29 4XZ 0.00002 0.00000 -0.15328 -0.00002 -0.00022 30 4YZ -0.00001 0.00005 -0.01211 -0.00001 -0.00060 31 3 C 1S -0.00672 0.01691 0.00000 0.00870 0.04700 32 2S -0.15417 0.00381 0.00001 0.13141 0.40087 33 2PX 0.08624 0.03664 0.00003 -0.06602 -0.09436 34 2PY -0.14124 0.29982 0.00005 -0.20053 -0.29691 35 2PZ 0.00000 0.00000 0.02637 0.00000 0.00009 36 3S 1.33796 -1.93271 -0.00008 -0.03530 -0.57872 37 3PX -0.54509 0.85213 0.00007 -0.11150 0.43424 38 3PY -1.16734 1.47323 0.00003 0.15114 0.37991 39 3PZ -0.00005 0.00009 0.03509 0.00000 0.00020 40 4XX -0.00832 0.18159 -0.00005 0.36958 0.04357 41 4YY 0.01055 -0.18057 0.00009 -0.41697 -0.40180 42 4ZZ -0.01773 -0.06010 -0.00007 0.15469 0.53670 43 4XY -0.11520 0.21068 0.00011 -0.13257 -0.12626 44 4XZ -0.00002 -0.00001 -0.15328 0.00000 -0.00020 45 4YZ 0.00001 0.00001 0.01211 -0.00002 -0.00041 46 4 H 1S 0.00002 0.00001 -0.67942 -0.41672 0.22140 47 2S 0.00002 0.00000 -0.41280 -0.12641 -0.09810 48 5 H 1S -0.23807 0.36892 -0.00009 0.15945 0.22702 49 2S -0.33139 0.43724 0.00004 -0.07332 -0.26915 50 6 H 1S 0.23807 -0.36892 -0.00010 0.15945 0.22702 51 2S 0.33141 -0.43724 0.00002 -0.07332 -0.26925 52 7 H 1S 0.00001 -0.00001 0.67962 -0.41638 0.22160 53 2S -0.00001 0.00000 0.41285 -0.12626 -0.09818 54 8 O 1S -0.02343 -0.01820 -0.00001 0.02405 0.02419 55 2S 0.24064 -0.09026 -0.00007 0.38118 -0.19301 56 2PX -0.21826 -0.11997 0.00009 -0.27831 0.02098 57 2PY -0.32861 0.04879 0.00002 -0.09975 0.11779 58 2PZ 0.00000 0.00001 0.18660 0.00004 -0.00004 59 3S -0.24284 0.62564 0.00027 -1.11791 0.00808 60 3PX 0.21071 0.25145 -0.00012 0.44108 0.28482 61 3PY 0.48173 -0.35948 -0.00013 0.47341 0.01237 62 3PZ 0.00001 -0.00002 -0.56896 -0.00014 0.00011 63 4XX 0.26459 -0.37643 0.00001 0.01246 0.04243 64 4YY -0.40892 0.20617 0.00003 0.06760 0.01646 65 4ZZ 0.13965 0.10484 -0.00008 0.10681 -0.00358 66 4XY 0.00796 -0.41642 0.00008 -0.19699 0.02406 67 4XZ 0.00002 0.00001 0.19609 0.00006 -0.00056 68 4YZ -0.00001 0.00004 0.48485 0.00010 -0.00039 69 9 O 1S 0.02343 0.01820 -0.00001 0.02405 0.02420 70 2S -0.24071 0.09026 -0.00008 0.38118 -0.19306 71 2PX 0.21824 0.11997 0.00009 -0.27831 0.02094 72 2PY -0.32862 0.04879 -0.00002 0.09975 -0.11782 73 2PZ -0.00001 -0.00002 0.18660 0.00005 0.00005 74 3S 0.24298 -0.62566 0.00025 -1.11791 0.00798 75 3PX -0.21070 -0.25146 -0.00014 0.44108 0.28482 76 3PY 0.48178 -0.35948 0.00010 -0.47341 -0.01237 77 3PZ 0.00001 0.00003 -0.56896 -0.00015 -0.00022 78 4XX -0.26457 0.37643 0.00003 0.01246 0.04249 79 4YY 0.40889 -0.20616 -0.00001 0.06760 0.01646 80 4ZZ -0.13967 -0.10484 -0.00007 0.10682 -0.00364 81 4XY 0.00796 -0.41642 -0.00009 0.19699 -0.02405 82 4XZ 0.00000 -0.00004 0.19609 0.00008 -0.00006 83 4YZ -0.00002 0.00007 -0.48485 -0.00013 -0.00027 66 67 68 69 70 V V V V V Eigenvalues -- 2.17852 2.18701 2.21497 2.34545 2.38388 1 1 C 1S 0.00000 -0.00003 -0.00001 0.00000 0.00000 2 2S 0.00006 -0.00057 -0.00029 -0.00002 0.00000 3 2PX 0.00000 -0.00003 -0.00004 0.00000 -0.00001 4 2PY 0.03942 -0.00004 0.00003 0.00001 -0.00001 5 2PZ -0.00001 0.00000 -0.00519 0.00000 -0.04333 6 3S -0.00012 0.00136 0.00050 0.00001 0.00003 7 3PX -0.00008 0.00076 0.00035 0.00001 -0.00001 8 3PY -0.05024 0.00010 -0.00001 0.00002 0.00000 9 3PZ -0.00003 0.00000 0.21047 0.00000 0.14579 10 4XX -0.00004 0.00031 0.00022 -0.00001 0.00005 11 4YY -0.00004 0.00040 0.00020 0.00001 0.00002 12 4ZZ 0.00007 -0.00066 -0.00038 0.00000 -0.00008 13 4XY -0.08486 0.00020 -0.00003 0.00000 0.00001 14 4XZ -0.00011 0.00000 0.43981 0.00000 0.83958 15 4YZ 0.00106 0.70764 0.00000 -0.33962 0.00000 16 2 C 1S -0.04232 0.00011 0.00001 0.00000 0.00001 17 2S -0.62403 0.00133 -0.00001 -0.00006 0.00004 18 2PX 0.25259 -0.00046 0.00007 0.00002 -0.00001 19 2PY 0.03536 0.00019 0.00017 0.00001 0.00002 20 2PZ 0.00013 0.06694 -0.06572 0.09285 0.04331 21 3S 2.72556 -0.00499 0.00044 0.00029 -0.00015 22 3PX -1.19604 0.00235 -0.00013 -0.00015 0.00010 23 3PY 1.41144 -0.00269 0.00023 0.00019 -0.00009 24 3PZ 0.00024 0.13799 -0.10778 0.39131 0.09896 25 4XX 0.48361 -0.00064 0.00020 0.00000 -0.00004 26 4YY 0.01480 -0.00047 -0.00023 0.00002 -0.00003 27 4ZZ -0.55814 0.00136 0.00010 -0.00002 0.00007 28 4XY 0.07978 -0.00006 0.00004 0.00000 0.00001 29 4XZ -0.00010 0.02177 0.39727 -0.50166 -0.31301 30 4YZ 0.00070 0.52068 0.17662 0.47404 -0.05737 31 3 C 1S 0.04231 -0.00002 0.00004 0.00000 0.00000 32 2S 0.62395 -0.00055 0.00039 0.00000 -0.00001 33 2PX -0.25257 0.00027 -0.00011 0.00001 0.00002 34 2PY 0.03542 -0.00037 -0.00015 0.00004 -0.00004 35 2PZ -0.00008 -0.06695 -0.06572 -0.09285 0.04331 36 3S -2.72544 0.00391 -0.00111 -0.00029 0.00002 37 3PX 1.19596 -0.00154 0.00059 0.00011 0.00003 38 3PY 1.41136 -0.00196 0.00057 0.00015 -0.00003 39 3PZ -0.00006 -0.13799 -0.10778 -0.39131 0.09896 40 4XX -0.48362 0.00075 -0.00018 -0.00004 0.00000 41 4YY -0.01472 -0.00036 -0.00020 -0.00004 0.00000 42 4ZZ 0.55803 -0.00030 0.00050 0.00007 0.00001 43 4XY 0.07980 -0.00029 0.00000 -0.00001 0.00000 44 4XZ -0.00025 -0.02177 0.39727 0.50166 -0.31301 45 4YZ 0.00081 0.52068 -0.17662 0.47404 0.05737 46 4 H 1S -0.00005 0.00019 0.12704 0.00000 0.35174 47 2S 0.00004 -0.00011 -0.14185 0.00000 -0.19925 48 5 H 1S -0.01692 0.00019 0.00009 0.00002 0.00002 49 2S 0.48724 -0.00105 0.00003 0.00008 -0.00006 50 6 H 1S 0.01688 0.00022 0.00011 -0.00003 0.00002 51 2S -0.48719 0.00054 -0.00026 -0.00003 -0.00001 52 7 H 1S 0.00001 0.00019 -0.12680 0.00001 -0.35177 53 2S -0.00002 -0.00011 0.14176 0.00000 0.19925 54 8 O 1S -0.02785 0.00007 0.00000 0.00000 0.00000 55 2S 0.19306 -0.00034 -0.00005 -0.00001 -0.00005 56 2PX 0.22618 -0.00031 0.00009 0.00000 -0.00001 57 2PY -0.14364 0.00030 0.00001 0.00000 0.00000 58 2PZ 0.00009 0.04595 -0.01311 -0.08617 0.06868 59 3S 0.53238 -0.00117 0.00026 0.00004 0.00014 60 3PX -0.03673 0.00029 0.00011 0.00003 0.00008 61 3PY -0.01951 0.00017 -0.00002 0.00000 -0.00005 62 3PZ -0.00030 -0.17196 0.06827 0.32604 -0.28473 63 4XX -0.28817 0.00049 -0.00009 -0.00004 0.00005 64 4YY -0.02959 0.00011 0.00001 -0.00003 0.00004 65 4ZZ 0.31166 -0.00049 0.00010 0.00007 -0.00011 66 4XY 0.04477 -0.00001 0.00008 -0.00002 -0.00003 67 4XZ 0.00013 0.26468 0.63801 0.20202 -0.17592 68 4YZ 0.00052 0.35080 0.12093 -0.42655 0.51315 69 9 O 1S 0.02784 -0.00002 0.00002 0.00000 0.00000 70 2S -0.19302 0.00009 -0.00023 0.00000 0.00000 71 2PX -0.22619 0.00034 -0.00006 0.00000 0.00000 72 2PY -0.14362 0.00009 -0.00011 0.00000 0.00001 73 2PZ -0.00006 -0.04595 -0.01311 0.08617 0.06868 74 3S -0.53238 0.00087 0.00003 -0.00007 0.00009 75 3PX 0.03667 0.00031 0.00018 -0.00002 0.00005 76 3PY -0.01951 0.00004 0.00004 -0.00001 0.00003 77 3PZ 0.00023 0.17197 0.06827 -0.32604 -0.28473 78 4XX 0.28816 -0.00044 0.00018 0.00004 -0.00002 79 4YY 0.02959 -0.00002 -0.00002 0.00002 0.00002 80 4ZZ -0.31166 0.00049 -0.00015 -0.00005 -0.00002 81 4XY 0.04477 -0.00005 -0.00005 -0.00003 0.00002 82 4XZ -0.00062 -0.26468 0.63801 -0.20202 -0.17592 83 4YZ 0.00057 0.35080 -0.12093 -0.42655 -0.51315 71 72 73 74 75 V V V V V Eigenvalues -- 2.52196 2.52887 2.67730 2.70606 2.73196 1 1 C 1S 0.00000 0.08628 0.00000 0.01587 0.00000 2 2S -0.00003 -0.27301 0.00000 0.08592 0.00000 3 2PX -0.00001 -0.55162 0.00000 -0.02512 0.00000 4 2PY -0.00001 0.00000 -0.60227 0.00000 -0.12579 5 2PZ 0.00000 0.00004 0.00000 0.00001 0.00000 6 3S 0.00004 -2.26069 0.00000 -0.51118 0.00001 7 3PX -0.00001 -0.88891 0.00000 0.03965 0.00000 8 3PY 0.00003 0.00000 -0.67229 0.00000 0.13065 9 3PZ 0.00000 0.00009 0.00003 -0.00002 0.00006 10 4XX -0.00006 -0.45678 0.00000 0.48030 0.00000 11 4YY 0.00006 -0.02850 0.00000 -0.67467 0.00000 12 4ZZ 0.00001 0.66346 0.00000 0.20254 0.00000 13 4XY 0.00001 0.00000 -0.83714 0.00000 -0.00633 14 4XZ 0.00000 0.00004 0.00000 -0.00003 0.00000 15 4YZ -0.33555 0.00003 0.00004 0.00000 0.00002 16 2 C 1S 0.00000 0.03641 -0.01396 0.02735 -0.10684 17 2S -0.00001 -0.27104 0.01697 -0.17541 0.30895 18 2PX -0.00001 0.26280 -0.28167 0.31176 -0.27317 19 2PY 0.00000 0.11523 -0.35360 0.17693 0.42517 20 2PZ 0.02494 0.00000 0.00000 0.00002 0.00001 21 3S 0.00019 -0.51239 0.98232 -0.51528 3.92905 22 3PX -0.00005 0.39495 -0.85086 0.16803 -1.20278 23 3PY 0.00010 -0.05122 0.17696 0.19191 1.79224 24 3PZ -0.02910 -0.00001 0.00001 0.00000 0.00002 25 4XX -0.00004 -0.34915 0.51748 -0.10242 -0.09219 26 4YY 0.00004 0.13708 -0.57787 -0.05186 0.78774 27 4ZZ 0.00001 0.36458 -0.08360 0.21162 -0.82531 28 4XY 0.00003 0.08350 0.03937 -0.31820 -0.14437 29 4XZ 0.42306 -0.00001 -0.00001 0.00003 0.00000 30 4YZ 0.56194 -0.00002 0.00002 0.00005 0.00004 31 3 C 1S 0.00000 0.03641 0.01396 0.02735 0.10684 32 2S 0.00002 -0.27104 -0.01697 -0.17541 -0.30895 33 2PX -0.00003 0.26280 0.28168 0.31176 0.27317 34 2PY 0.00005 -0.11523 -0.35360 -0.17692 0.42517 35 2PZ -0.02494 0.00001 0.00000 0.00002 0.00003 36 3S -0.00016 -0.51240 -0.98232 -0.51528 -3.92905 37 3PX 0.00007 0.39495 0.85086 0.16803 1.20279 38 3PY 0.00012 0.05122 0.17696 -0.19191 1.79224 39 3PZ 0.02910 0.00004 0.00003 0.00001 0.00011 40 4XX 0.00003 -0.34916 -0.51748 -0.10241 0.09219 41 4YY -0.00003 0.13708 0.57787 -0.05187 -0.78774 42 4ZZ -0.00001 0.36458 0.08360 0.21163 0.82531 43 4XY -0.00002 -0.08350 0.03938 0.31820 -0.14437 44 4XZ -0.42305 -0.00003 -0.00003 -0.00008 -0.00006 45 4YZ 0.56194 -0.00004 0.00005 0.00009 -0.00006 46 4 H 1S 0.00000 -0.03545 -0.00001 -0.08022 -0.00001 47 2S -0.00001 0.19524 0.00000 0.15188 -0.00002 48 5 H 1S 0.00002 0.13995 0.03835 -0.01721 -0.24704 49 2S 0.00002 -0.12940 0.15393 0.09893 0.55640 50 6 H 1S -0.00001 0.13995 -0.03835 -0.01721 0.24704 51 2S -0.00004 -0.12940 -0.15393 0.09893 -0.55640 52 7 H 1S 0.00001 -0.03539 0.00001 -0.08021 0.00001 53 2S -0.00001 0.19523 0.00000 0.15186 0.00002 54 8 O 1S 0.00000 -0.06299 -0.05752 -0.04569 -0.01085 55 2S 0.00000 -0.85504 -0.75945 -0.24570 -0.55596 56 2PX 0.00001 0.00524 0.03323 -0.00348 -0.07947 57 2PY 0.00001 0.08127 0.03292 -0.07718 0.06579 58 2PZ 0.01221 0.00000 0.00000 0.00001 0.00000 59 3S -0.00001 2.75871 2.41113 1.06634 1.61355 60 3PX 0.00003 0.13931 0.11379 0.30491 0.73769 61 3PY -0.00002 -1.15620 -0.93963 -0.07369 -0.51302 62 3PZ -0.09829 0.00007 0.00009 0.00002 0.00002 63 4XX -0.00003 0.00087 0.13767 0.68728 0.28221 64 4YY 0.00004 0.35083 0.31100 -0.54984 -0.02528 65 4ZZ 0.00000 -0.68116 -0.61317 -0.36425 -0.27157 66 4XY -0.00004 -0.00987 0.09271 0.09009 -0.20417 67 4XZ -0.54682 0.00004 -0.00001 -0.00005 0.00005 68 4YZ -0.03470 -0.00009 -0.00010 -0.00001 -0.00001 69 9 O 1S 0.00000 -0.06299 0.05752 -0.04569 0.01085 70 2S 0.00001 -0.85504 0.75945 -0.24570 0.55596 71 2PX 0.00000 0.00524 -0.03323 -0.00347 0.07947 72 2PY 0.00000 -0.08127 0.03292 0.07718 0.06579 73 2PZ -0.01221 0.00000 0.00000 0.00000 0.00000 74 3S -0.00002 2.75871 -2.41112 1.06634 -1.61356 75 3PX -0.00002 0.13931 -0.11379 0.30490 -0.73769 76 3PY 0.00002 1.15620 -0.93963 0.07370 -0.51302 77 3PZ 0.09829 0.00003 -0.00003 0.00003 0.00000 78 4XX -0.00006 0.00087 -0.13766 0.68728 -0.28221 79 4YY 0.00007 0.35083 -0.31100 -0.54983 0.02529 80 4ZZ -0.00002 -0.68116 0.61317 -0.36425 0.27157 81 4XY 0.00001 0.00987 0.09271 -0.09010 -0.20417 82 4XZ 0.54682 -0.00002 0.00003 0.00000 0.00001 83 4YZ -0.03470 0.00006 -0.00003 0.00002 0.00001 76 77 78 79 80 V V V V V Eigenvalues -- 2.82448 2.87610 3.08714 3.91606 3.97639 1 1 C 1S -0.09152 0.00000 0.00000 -0.12472 0.00000 2 2S 0.24663 0.00000 0.00000 1.05883 0.00000 3 2PX 0.41032 0.00000 0.00000 -0.16783 0.00000 4 2PY 0.00000 -0.43577 0.34194 0.00000 0.07321 5 2PZ -0.00004 0.00001 -0.00001 0.00000 0.00001 6 3S 1.95876 0.00002 0.00000 -1.82020 -0.00001 7 3PX 0.46972 0.00000 0.00000 -0.72023 0.00000 8 3PY 0.00000 -0.53416 0.63335 0.00000 0.51218 9 3PZ -0.00005 0.00000 -0.00001 0.00011 -0.00006 10 4XX -0.20586 0.00000 0.00000 -0.60440 0.00000 11 4YY 0.56886 0.00001 0.00000 -0.44885 0.00000 12 4ZZ -0.50657 0.00000 0.00000 -0.57695 0.00000 13 4XY 0.00000 -0.49909 0.51119 0.00000 -0.08106 14 4XZ -0.00006 0.00001 -0.00001 0.00000 0.00000 15 4YZ -0.00001 0.00008 -0.00002 0.00000 0.00002 16 2 C 1S 0.01989 0.00161 -0.02631 0.08030 -0.04156 17 2S -0.20625 -0.01755 0.17949 -0.50792 0.41665 18 2PX 0.36595 0.21428 -0.31698 -0.02884 0.08870 19 2PY 0.08600 0.33661 -0.29415 -0.01357 -0.09044 20 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 21 3S -0.71405 0.12795 0.77943 -0.79047 -2.72286 22 3PX 0.39619 0.30991 -0.83115 0.36228 1.79002 23 3PY 0.24574 0.21985 -0.32670 0.04540 -0.94647 24 3PZ -0.00001 0.00002 -0.00003 0.00000 -0.00001 25 4XX -0.45747 -0.41281 0.37549 0.36377 -0.25656 26 4YY 0.19456 0.50803 -0.35580 0.29149 -0.31983 27 4ZZ 0.17015 -0.00912 -0.14347 0.37955 -0.09264 28 4XY -0.15446 0.59380 0.81324 0.13864 0.06804 29 4XZ 0.00001 0.00000 0.00002 -0.00001 0.00001 30 4YZ -0.00001 0.00004 0.00000 0.00000 -0.00001 31 3 C 1S 0.01989 -0.00161 0.02631 0.08030 0.04156 32 2S -0.20625 0.01754 -0.17949 -0.50792 -0.41666 33 2PX 0.36596 -0.21427 0.31697 -0.02884 -0.08870 34 2PY -0.08600 0.33661 -0.29415 0.01357 -0.09044 35 2PZ 0.00002 0.00000 0.00002 -0.00001 -0.00001 36 3S -0.71403 -0.12796 -0.77943 -0.79049 2.72285 37 3PX 0.39619 -0.30990 0.83115 0.36229 -1.79002 38 3PY -0.24575 0.21984 -0.32670 -0.04540 -0.94647 39 3PZ 0.00003 -0.00002 0.00005 0.00003 -0.00011 40 4XX -0.45747 0.41280 -0.37548 0.36377 0.25657 41 4YY 0.19457 -0.50803 0.35580 0.29148 0.31984 42 4ZZ 0.17014 0.00912 0.14348 0.37955 0.09265 43 4XY 0.15445 0.59380 0.81324 -0.13864 0.06804 44 4XZ -0.00003 0.00006 -0.00002 0.00001 0.00002 45 4YZ -0.00001 0.00001 0.00004 -0.00002 0.00001 46 4 H 1S 0.01015 0.00000 0.00000 0.22773 0.00001 47 2S -0.17350 0.00000 0.00000 -0.02142 0.00002 48 5 H 1S 0.03137 0.23827 0.29903 0.04770 0.02927 49 2S 0.00634 -0.14901 -0.08773 0.00742 -0.58501 50 6 H 1S 0.03137 -0.23827 -0.29903 0.04770 -0.02927 51 2S 0.00634 0.14901 0.08773 0.00742 0.58501 52 7 H 1S 0.01017 0.00000 0.00000 0.22775 -0.00001 53 2S -0.17351 -0.00001 0.00000 -0.02137 -0.00002 54 8 O 1S -0.00393 -0.02919 -0.01034 -0.36460 0.41029 55 2S 0.05971 -0.04045 -0.14875 -0.26980 0.45133 56 2PX -0.05837 0.04758 0.02944 -0.06188 0.05186 57 2PY -0.04604 -0.01868 -0.03179 0.14027 -0.18241 58 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 59 3S -0.09530 0.33942 0.66267 4.14289 -5.08091 60 3PX 1.21657 -0.54264 1.19810 -0.02618 -0.65887 61 3PY 0.36461 -0.13706 0.17070 -0.84674 0.86030 62 3PZ 0.00000 0.00002 0.00002 0.00004 -0.00008 63 4XX 0.27471 0.03394 0.58304 -1.22759 1.17237 64 4YY -0.25486 -0.04669 -0.44872 -1.07433 1.27469 65 4ZZ -0.00788 -0.16155 -0.07674 -1.26736 1.52176 66 4XY -0.85122 0.64936 -0.46601 0.14448 0.12891 67 4XZ 0.00009 0.00001 0.00009 0.00000 -0.00001 68 4YZ 0.00001 0.00000 0.00002 -0.00002 0.00002 69 9 O 1S -0.00393 0.02919 0.01034 -0.36460 -0.41029 70 2S 0.05971 0.04045 0.14875 -0.26980 -0.45133 71 2PX -0.05836 -0.04758 -0.02944 -0.06188 -0.05186 72 2PY 0.04604 -0.01868 -0.03179 -0.14027 -0.18241 73 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3S -0.09529 -0.33942 -0.66267 4.14286 5.08094 75 3PX 1.21657 0.54266 -1.19810 -0.02619 0.65887 76 3PY -0.36461 -0.13707 0.17070 0.84673 0.86031 77 3PZ -0.00001 -0.00002 0.00004 0.00001 0.00002 78 4XX 0.27472 -0.03394 -0.58304 -1.22758 -1.17238 79 4YY -0.25486 0.04669 0.44872 -1.07432 -1.27470 80 4ZZ -0.00788 0.16155 0.07674 -1.26734 -1.52177 81 4XY 0.85121 0.64937 -0.46601 -0.14448 0.12891 82 4XZ 0.00004 0.00001 -0.00001 0.00000 -0.00001 83 4YZ -0.00001 -0.00001 0.00003 0.00001 0.00000 81 82 83 V V V Eigenvalues -- 4.13508 4.29657 4.34976 1 1 C 1S 0.05535 -0.46526 0.00000 2 2S -0.02268 2.68599 0.00001 3 2PX -0.06627 -0.15552 0.00000 4 2PY 0.00000 0.00000 -0.02177 5 2PZ 0.00000 0.00001 0.00000 6 3S -1.37147 2.45199 0.00001 7 3PX -0.51019 0.08905 0.00000 8 3PY 0.00000 0.00000 -0.23855 9 3PZ 0.00000 0.00001 0.00003 10 4XX 0.03429 -1.86560 0.00000 11 4YY 0.18353 -1.99445 0.00000 12 4ZZ 0.17977 -1.76195 0.00000 13 4XY 0.00000 0.00000 0.00445 14 4XZ 0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 C 1S -0.31638 -0.03537 -0.33015 17 2S 2.10133 0.38259 1.97878 18 2PX 0.13175 0.00739 0.15035 19 2PY 0.14285 0.04533 -0.27487 20 2PZ 0.00000 0.00000 -0.00001 21 3S 0.38901 0.25646 1.81929 22 3PX 0.14917 0.07048 0.02602 23 3PY 0.04594 -0.21835 0.42127 24 3PZ 0.00000 0.00000 0.00002 25 4XX -1.34945 -0.23826 -1.43395 26 4YY -1.19573 -0.18444 -1.68600 27 4ZZ -1.18022 -0.14853 -1.19177 28 4XY 0.00911 -0.00977 -0.05628 29 4XZ 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00001 31 3 C 1S -0.31638 -0.03537 0.33015 32 2S 2.10133 0.38260 -1.97878 33 2PX 0.13175 0.00739 -0.15035 34 2PY -0.14285 -0.04533 -0.27487 35 2PZ 0.00000 0.00000 -0.00002 36 3S 0.38902 0.25647 -1.81929 37 3PX 0.14917 0.07048 -0.02602 38 3PY -0.04595 0.21835 0.42127 39 3PZ 0.00002 -0.00001 0.00001 40 4XX -1.34944 -0.23827 1.43395 41 4YY -1.19573 -0.18445 1.68600 42 4ZZ -1.18022 -0.14854 1.19177 43 4XY -0.00911 0.00977 -0.05628 44 4XZ -0.00001 0.00000 0.00002 45 4YZ -0.00001 0.00001 0.00001 46 4 H 1S 0.06664 0.09303 0.00000 47 2S 0.08071 -0.53044 -0.00001 48 5 H 1S 0.21076 -0.01032 0.16769 49 2S -0.25715 -0.15381 -0.28666 50 6 H 1S 0.21076 -0.01032 -0.16769 51 2S -0.25714 -0.15381 0.28666 52 7 H 1S 0.06663 0.09303 0.00000 53 2S 0.08069 -0.53043 0.00001 54 8 O 1S -0.12886 0.10280 -0.05921 55 2S -0.21657 -0.02281 0.05070 56 2PX 0.04056 -0.01117 -0.03952 57 2PY 0.03552 -0.06634 0.05169 58 2PZ -0.00001 0.00001 0.00000 59 3S 1.75083 -1.20464 0.62692 60 3PX 0.16669 -0.05420 -0.28667 61 3PY -0.43432 -0.02081 -0.03667 62 3PZ 0.00005 0.00000 -0.00001 63 4XX -0.19615 0.43057 -0.45697 64 4YY -0.39180 0.55290 -0.21913 65 4ZZ -0.50222 0.26389 -0.11848 66 4XY -0.07911 0.17700 0.14798 67 4XZ 0.00002 -0.00001 -0.00003 68 4YZ -0.00002 -0.00002 0.00000 69 9 O 1S -0.12886 0.10280 0.05921 70 2S -0.21657 -0.02281 -0.05070 71 2PX 0.04056 -0.01117 0.03952 72 2PY -0.03552 0.06634 0.05169 73 2PZ 0.00000 0.00000 0.00000 74 3S 1.75084 -1.20464 -0.62693 75 3PX 0.16670 -0.05420 0.28667 76 3PY 0.43432 0.02081 -0.03667 77 3PZ 0.00002 0.00000 -0.00002 78 4XX -0.19615 0.43057 0.45698 79 4YY -0.39180 0.55290 0.21913 80 4ZZ -0.50223 0.26389 0.11848 81 4XY 0.07911 -0.17700 0.14798 82 4XZ 0.00000 -0.00001 0.00000 83 4YZ 0.00001 0.00001 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05011 2 2S -0.06657 0.34641 3 2PX 0.02249 -0.04081 0.37403 4 2PY 0.00000 0.00000 0.00000 0.28522 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.47083 6 3S -0.15356 0.26677 -0.06854 0.00000 0.00001 7 3PX 0.01449 -0.03098 0.13887 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07674 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15331 10 4XX -0.01661 -0.00230 0.00708 0.00000 0.00000 11 4YY -0.01281 -0.01100 0.02228 0.00000 0.00000 12 4ZZ -0.01932 0.00354 -0.02459 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 0.02792 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02661 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00306 0.00684 0.01447 -0.00152 0.00000 17 2S 0.00591 -0.01695 -0.03488 0.00268 0.00000 18 2PX -0.00807 0.01959 0.03873 -0.05123 0.00000 19 2PY 0.00838 -0.02782 -0.02276 -0.01722 0.00000 20 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.01733 21 3S 0.00701 -0.01485 -0.06245 -0.01928 0.00000 22 3PX -0.00436 0.00469 0.02264 -0.04102 0.00000 23 3PY 0.00521 -0.00954 0.00719 -0.03055 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.01129 25 4XX -0.00073 0.00238 0.00889 -0.00205 0.00000 26 4YY 0.00084 -0.00198 -0.00418 0.00309 0.00000 27 4ZZ -0.00065 0.00095 0.00051 -0.00152 0.00000 28 4XY 0.00222 -0.00518 -0.00852 0.01171 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 31 3 C 1S -0.00306 0.00684 0.01447 0.00152 0.00000 32 2S 0.00591 -0.01695 -0.03488 -0.00268 0.00000 33 2PX -0.00807 0.01959 0.03873 0.05123 0.00000 34 2PY -0.00838 0.02782 0.02276 -0.01722 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01733 36 3S 0.00701 -0.01485 -0.06245 0.01928 0.00000 37 3PX -0.00436 0.00469 0.02264 0.04102 0.00000 38 3PY -0.00521 0.00954 -0.00719 -0.03055 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01129 40 4XX -0.00073 0.00238 0.00889 0.00205 0.00000 41 4YY 0.00084 -0.00198 -0.00418 -0.00309 0.00000 42 4ZZ -0.00065 0.00095 0.00051 0.00152 0.00000 43 4XY -0.00222 0.00518 0.00852 0.01171 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00068 46 4 H 1S -0.06136 0.12757 -0.13684 0.00000 0.24161 47 2S -0.01241 0.03660 -0.09978 0.00000 0.20316 48 5 H 1S -0.00776 0.02089 0.03028 -0.03033 0.00000 49 2S -0.00784 0.02361 0.04974 -0.03166 0.00000 50 6 H 1S -0.00776 0.02089 0.03028 0.03033 0.00000 51 2S -0.00784 0.02361 0.04974 0.03166 0.00000 52 7 H 1S -0.06136 0.12757 -0.13688 0.00000 -0.24159 53 2S -0.01242 0.03660 -0.09981 0.00000 -0.20314 54 8 O 1S 0.00238 -0.00031 -0.02027 -0.02532 0.00000 55 2S -0.00394 -0.00176 0.04878 0.06039 0.00000 56 2PX 0.03347 -0.06810 -0.11342 -0.18461 0.00001 57 2PY 0.05581 -0.12220 -0.20230 -0.21676 0.00002 58 2PZ 0.00000 0.00001 0.00001 0.00002 -0.00571 59 3S 0.02281 -0.05393 0.03813 0.03414 0.00000 60 3PX 0.00992 -0.02174 -0.05668 -0.08370 0.00001 61 3PY 0.03314 -0.07167 -0.12166 -0.13576 0.00001 62 3PZ 0.00000 0.00000 0.00001 0.00001 -0.02649 63 4XX -0.00092 0.00073 -0.00972 -0.00070 0.00000 64 4YY -0.00696 0.01262 0.01582 0.01064 0.00000 65 4ZZ 0.00129 -0.00229 -0.00363 -0.00263 0.00000 66 4XY -0.00466 0.00877 0.00201 0.00576 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00738 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00675 69 9 O 1S 0.00238 -0.00031 -0.02027 0.02532 0.00000 70 2S -0.00394 -0.00176 0.04878 -0.06039 0.00000 71 2PX 0.03347 -0.06810 -0.11342 0.18461 0.00001 72 2PY -0.05581 0.12220 0.20230 -0.21676 -0.00001 73 2PZ 0.00000 0.00001 0.00001 -0.00001 -0.00571 74 3S 0.02281 -0.05393 0.03813 -0.03414 0.00000 75 3PX 0.00992 -0.02174 -0.05668 0.08370 0.00000 76 3PY -0.03314 0.07167 0.12166 -0.13576 -0.00001 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02649 78 4XX -0.00092 0.00073 -0.00972 0.00070 0.00000 79 4YY -0.00696 0.01262 0.01582 -0.01064 0.00000 80 4ZZ 0.00129 -0.00229 -0.00363 0.00263 0.00000 81 4XY 0.00466 -0.00877 -0.00201 0.00576 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00738 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00675 6 7 8 9 10 6 3S 0.23705 7 3PX -0.02862 0.05602 8 3PY 0.00000 0.00000 0.02865 9 3PZ 0.00000 0.00000 0.00000 0.06524 10 4XX -0.00145 0.00240 0.00000 0.00000 0.00132 11 4YY -0.01309 0.00769 0.00000 0.00000 -0.00049 12 4ZZ 0.00755 -0.00865 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 0.00553 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00386 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01006 0.01040 -0.00102 0.00000 -0.00110 17 2S -0.01208 -0.01781 0.00364 0.00000 0.00292 18 2PX 0.03135 0.02391 -0.04616 0.00000 -0.01117 19 2PY -0.04242 -0.01913 -0.00022 0.00000 -0.00205 20 2PZ -0.00001 0.00001 -0.00001 -0.02461 0.00000 21 3S -0.00391 -0.02441 -0.00860 0.00000 -0.00062 22 3PX 0.00220 0.00897 -0.01400 0.00000 -0.00321 23 3PY -0.01335 0.00047 -0.00603 0.00000 -0.00014 24 3PZ 0.00000 0.00000 -0.00001 -0.02211 0.00000 25 4XX -0.00003 0.00276 0.00192 0.00000 0.00079 26 4YY -0.00110 -0.00150 -0.00110 0.00000 -0.00034 27 4ZZ 0.00126 0.00065 -0.00088 0.00000 -0.00038 28 4XY -0.00583 -0.00385 0.00594 0.00000 -0.00013 29 4XZ 0.00000 0.00000 0.00000 -0.00335 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00193 0.00000 31 3 C 1S 0.01006 0.01040 0.00102 0.00000 -0.00110 32 2S -0.01208 -0.01781 -0.00364 0.00000 0.00292 33 2PX 0.03135 0.02391 0.04616 0.00000 -0.01117 34 2PY 0.04242 0.01913 -0.00022 0.00000 0.00205 35 2PZ 0.00000 0.00001 0.00000 -0.02461 0.00000 36 3S -0.00391 -0.02441 0.00860 0.00000 -0.00062 37 3PX 0.00220 0.00897 0.01400 0.00000 -0.00321 38 3PY 0.01335 -0.00047 -0.00603 0.00000 0.00014 39 3PZ 0.00000 0.00000 0.00000 -0.02211 0.00000 40 4XX -0.00003 0.00276 -0.00192 0.00000 0.00079 41 4YY -0.00110 -0.00150 0.00110 0.00000 -0.00034 42 4ZZ 0.00126 0.00065 0.00088 0.00000 -0.00038 43 4XY 0.00583 0.00385 0.00594 0.00000 0.00013 44 4XZ 0.00000 0.00000 0.00000 -0.00335 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00193 0.00000 46 4 H 1S 0.11365 -0.05579 0.00000 0.06626 -0.00174 47 2S 0.03645 -0.03907 0.00000 0.03844 -0.00101 48 5 H 1S 0.03194 0.01767 -0.02471 0.00000 -0.00150 49 2S 0.03078 0.02469 -0.02495 0.00000 -0.00033 50 6 H 1S 0.03194 0.01767 0.02471 0.00000 -0.00150 51 2S 0.03078 0.02469 0.02495 0.00000 -0.00033 52 7 H 1S 0.11365 -0.05580 0.00000 -0.06625 -0.00173 53 2S 0.03645 -0.03908 0.00000 -0.03844 -0.00100 54 8 O 1S 0.03002 0.00369 -0.00223 0.00000 0.00075 55 2S -0.07661 -0.00886 0.00186 0.00000 -0.00074 56 2PX -0.03703 -0.04052 -0.08055 0.00000 0.01175 57 2PY -0.09549 -0.07383 -0.02619 0.00001 -0.01217 58 2PZ 0.00000 0.00000 0.00001 0.07964 0.00000 59 3S -0.13430 -0.01624 -0.00569 0.00000 -0.00550 60 3PX -0.00515 -0.01955 -0.03995 0.00000 0.00673 61 3PY -0.05616 -0.04442 -0.01388 0.00000 -0.00764 62 3PZ 0.00000 0.00000 0.00001 0.05197 0.00000 63 4XX 0.00134 -0.00376 -0.00024 0.00000 0.00001 64 4YY 0.00977 0.00559 0.00148 0.00000 0.00090 65 4ZZ 0.00026 -0.00046 0.00009 0.00000 -0.00020 66 4XY 0.00632 0.00056 0.00326 0.00000 -0.00077 67 4XZ 0.00000 0.00000 0.00000 -0.00158 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00510 0.00000 69 9 O 1S 0.03002 0.00369 0.00223 0.00000 0.00075 70 2S -0.07661 -0.00886 -0.00186 0.00000 -0.00074 71 2PX -0.03703 -0.04052 0.08055 0.00000 0.01176 72 2PY 0.09549 0.07383 -0.02619 0.00000 0.01217 73 2PZ 0.00001 0.00000 0.00000 0.07964 0.00000 74 3S -0.13430 -0.01624 0.00569 0.00000 -0.00550 75 3PX -0.00515 -0.01955 0.03995 0.00000 0.00673 76 3PY 0.05616 0.04442 -0.01388 0.00000 0.00764 77 3PZ 0.00000 0.00000 0.00000 0.05197 0.00000 78 4XX 0.00134 -0.00376 0.00024 0.00000 0.00001 79 4YY 0.00977 0.00559 -0.00148 0.00000 0.00090 80 4ZZ 0.00026 -0.00046 -0.00009 0.00000 -0.00020 81 4XY -0.00632 -0.00056 0.00326 0.00000 0.00077 82 4XZ 0.00000 0.00000 0.00000 -0.00158 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00510 0.00000 11 12 13 14 15 11 4YY 0.00323 12 4ZZ -0.00178 0.00192 13 4XY 0.00000 0.00000 0.00330 14 4XZ 0.00000 0.00000 0.00000 0.00306 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 16 2 C 1S 0.00210 -0.00105 0.00070 0.00000 0.00000 17 2S -0.00470 0.00219 -0.00161 0.00000 0.00000 18 2PX 0.01125 -0.00348 0.00287 0.00000 0.00000 19 2PY 0.00464 -0.00214 -0.00177 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00073 -0.00647 21 3S -0.00387 0.00380 -0.00097 0.00000 0.00000 22 3PX 0.00489 -0.00214 -0.00366 0.00000 0.00000 23 3PY 0.00171 -0.00130 -0.00284 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00242 -0.00497 25 4XX -0.00009 -0.00042 -0.00089 0.00000 0.00000 26 4YY 0.00007 0.00019 0.00079 0.00000 0.00000 27 4ZZ 0.00032 -0.00005 0.00005 0.00000 0.00000 28 4XY -0.00002 0.00038 0.00041 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00113 0.00074 30 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00054 31 3 C 1S 0.00210 -0.00105 -0.00070 0.00000 0.00000 32 2S -0.00470 0.00219 0.00161 0.00000 0.00000 33 2PX 0.01125 -0.00348 -0.00287 0.00000 0.00000 34 2PY -0.00464 0.00214 -0.00177 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00073 0.00647 36 3S -0.00387 0.00380 0.00097 0.00000 0.00000 37 3PX 0.00489 -0.00214 0.00366 0.00000 0.00000 38 3PY -0.00171 0.00130 -0.00284 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00242 0.00497 40 4XX -0.00009 -0.00042 0.00089 0.00000 0.00000 41 4YY 0.00007 0.00019 -0.00079 0.00000 0.00000 42 4ZZ 0.00032 -0.00005 -0.00005 0.00000 0.00000 43 4XY 0.00002 -0.00038 0.00041 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00113 -0.00074 45 4YZ 0.00000 0.00000 0.00000 0.00054 0.00054 46 4 H 1S -0.01207 0.00988 0.00000 -0.01756 0.00000 47 2S -0.00741 0.00676 0.00000 -0.02013 0.00000 48 5 H 1S 0.00067 -0.00060 0.00030 0.00000 0.00000 49 2S 0.00104 -0.00180 0.00060 0.00000 0.00000 50 6 H 1S 0.00067 -0.00060 -0.00030 0.00000 0.00000 51 2S 0.00104 -0.00180 -0.00060 0.00000 0.00000 52 7 H 1S -0.01207 0.00988 0.00000 0.01757 0.00000 53 2S -0.00741 0.00675 0.00000 0.02013 0.00000 54 8 O 1S -0.00584 0.00348 -0.00544 0.00000 0.00000 55 2S 0.01420 -0.00761 0.01315 0.00000 0.00000 56 2PX -0.01981 0.01046 -0.01022 0.00000 0.00000 57 2PY 0.00304 0.00955 -0.02739 0.00000 0.00000 58 2PZ 0.00000 -0.00001 0.00000 0.02650 0.02292 59 3S 0.02209 -0.00943 0.01115 0.00000 0.00000 60 3PX -0.01160 0.00573 -0.00382 0.00000 0.00000 61 3PY 0.00213 0.00567 -0.01769 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.02053 0.01617 63 4XX -0.00074 0.00069 0.00003 0.00000 0.00000 64 4YY -0.00023 -0.00075 0.00127 0.00000 0.00000 65 4ZZ -0.00025 0.00032 -0.00053 0.00000 0.00000 66 4XY 0.00077 -0.00023 0.00016 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00079 0.00039 68 4YZ 0.00000 0.00000 0.00000 -0.00061 -0.00090 69 9 O 1S -0.00584 0.00348 0.00544 0.00000 0.00000 70 2S 0.01420 -0.00761 -0.01315 0.00000 0.00000 71 2PX -0.01981 0.01046 0.01022 0.00000 0.00000 72 2PY -0.00304 -0.00955 -0.02739 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.02650 -0.02292 74 3S 0.02209 -0.00943 -0.01115 0.00000 0.00000 75 3PX -0.01160 0.00573 0.00382 0.00000 0.00000 76 3PY -0.00213 -0.00567 -0.01769 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.02053 -0.01617 78 4XX -0.00074 0.00069 -0.00003 0.00000 0.00000 79 4YY -0.00023 -0.00075 -0.00127 0.00000 0.00000 80 4ZZ -0.00025 0.00032 0.00053 0.00000 0.00000 81 4XY -0.00077 0.00023 0.00016 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00079 -0.00039 83 4YZ 0.00000 0.00000 0.00000 0.00061 -0.00090 16 17 18 19 20 16 2 C 1S 2.05138 17 2S -0.06611 0.33614 18 2PX -0.01889 0.03202 0.33772 19 2PY -0.00651 0.01207 -0.04647 0.42984 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39577 21 3S -0.14463 0.24956 0.07538 0.00071 0.00000 22 3PX -0.02135 0.04388 0.08398 -0.01357 -0.00001 23 3PY -0.00371 0.00067 -0.01185 0.09708 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.26639 25 4XX -0.01737 -0.00196 -0.01674 -0.01824 0.00000 26 4YY -0.01991 0.00303 0.01145 0.00643 0.00000 27 4ZZ -0.01081 -0.01800 0.00260 0.00159 0.00000 28 4XY 0.00392 -0.00824 -0.02050 0.00557 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01433 31 3 C 1S 0.02165 -0.04449 -0.00230 -0.08763 0.00000 32 2S -0.04449 0.08337 0.00548 0.17803 0.00000 33 2PX -0.00230 0.00548 0.04634 0.01729 -0.00001 34 2PY 0.08763 -0.17803 -0.01729 -0.30539 -0.00002 35 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.33383 36 3S -0.00743 0.03089 -0.00951 0.14756 0.00001 37 3PX 0.00485 -0.01122 0.03355 0.02535 -0.00001 38 3PY 0.00749 -0.02379 0.00230 -0.07060 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.21880 40 4XX 0.00447 -0.01052 0.00112 -0.01568 0.00000 41 4YY -0.00512 0.00943 -0.00214 0.00615 0.00000 42 4ZZ 0.00204 -0.00439 0.00071 -0.00672 0.00000 43 4XY 0.00084 -0.00207 -0.00928 0.00399 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00625 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01947 46 4 H 1S -0.00378 0.00885 -0.01747 -0.00575 0.00508 47 2S -0.00390 0.00944 -0.02192 0.00198 0.03012 48 5 H 1S -0.06941 0.13784 0.17930 -0.19208 0.00000 49 2S -0.01925 0.04454 0.14015 -0.15608 0.00001 50 6 H 1S 0.01722 -0.03769 -0.00477 -0.04865 0.00000 51 2S 0.01856 -0.03830 -0.02422 -0.07692 0.00000 52 7 H 1S -0.00378 0.00886 -0.01747 -0.00575 -0.00508 53 2S -0.00390 0.00945 -0.02192 0.00198 -0.03010 54 8 O 1S -0.00176 0.00443 -0.00975 0.00244 0.00000 55 2S 0.00739 -0.01516 0.02164 -0.01859 0.00000 56 2PX 0.00758 -0.01752 -0.01870 -0.05669 0.00000 57 2PY -0.02352 0.05772 -0.02687 0.05075 0.00000 58 2PZ 0.00000 0.00001 0.00000 0.00000 -0.16140 59 3S -0.00282 -0.00152 0.06310 0.02480 0.00001 60 3PX 0.00555 -0.01099 -0.00955 -0.03687 0.00000 61 3PY -0.01466 0.03916 -0.02438 0.03234 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00001 -0.14933 63 4XX 0.00086 -0.00082 -0.00203 -0.00193 0.00000 64 4YY 0.00131 -0.00243 -0.00048 -0.00224 0.00000 65 4ZZ 0.00098 -0.00111 -0.00077 -0.00407 0.00000 66 4XY 0.00131 -0.00298 0.00200 -0.00680 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00685 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00177 69 9 O 1S 0.00549 -0.00564 0.03572 0.00818 0.00000 70 2S -0.00781 0.00613 -0.08353 -0.02911 0.00000 71 2PX -0.06386 0.13493 -0.30717 -0.12928 0.00000 72 2PY -0.02754 0.06068 -0.12643 -0.04160 -0.00001 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.05809 74 3S 0.00326 -0.02150 -0.06670 0.03623 -0.00002 75 3PX -0.03357 0.06864 -0.16613 -0.07105 0.00000 76 3PY -0.02237 0.04604 -0.08967 -0.02924 -0.00001 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00556 78 4XX -0.00592 0.00989 -0.00070 -0.00953 0.00000 79 4YY -0.00066 0.00140 -0.00684 -0.00058 0.00000 80 4ZZ 0.00323 -0.00473 0.00421 -0.00267 0.00000 81 4XY -0.00569 0.01082 -0.01633 0.00385 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.01055 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00681 21 22 23 24 25 21 3S 0.22810 22 3PX 0.04384 0.03426 23 3PY 0.01004 -0.00021 0.03056 24 3PZ 0.00000 -0.00001 0.00000 0.18197 25 4XX -0.00451 -0.00197 -0.00324 0.00000 0.00258 26 4YY 0.00428 0.00149 0.00024 0.00000 -0.00115 27 4ZZ -0.01118 -0.00127 0.00078 0.00000 -0.00016 28 4XY -0.01112 -0.00561 -0.00072 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00978 0.00000 31 3 C 1S -0.00743 0.00485 -0.00749 0.00000 0.00447 32 2S 0.03089 -0.01122 0.02379 0.00000 -0.01052 33 2PX -0.00951 0.03355 -0.00230 -0.00001 0.00112 34 2PY -0.14756 -0.02535 -0.07060 -0.00001 0.01568 35 2PZ -0.00001 -0.00001 -0.00001 0.21880 0.00000 36 3S -0.02111 -0.01291 0.00807 0.00000 -0.00851 37 3PX -0.01291 0.00618 0.00027 0.00000 -0.00266 38 3PY -0.00807 -0.00027 -0.00954 -0.00001 0.00363 39 3PZ 0.00000 -0.00001 0.00000 0.14542 0.00000 40 4XX -0.00851 -0.00266 -0.00363 0.00000 0.00057 41 4YY 0.00711 0.00188 0.00175 0.00000 0.00005 42 4ZZ -0.00196 0.00095 -0.00109 0.00000 0.00035 43 4XY -0.00795 -0.00243 -0.00098 0.00000 0.00058 44 4XZ 0.00000 0.00000 0.00000 0.00587 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01373 0.00000 46 4 H 1S 0.01588 -0.00969 -0.00636 0.00825 -0.00150 47 2S 0.01411 -0.00936 -0.00283 0.03060 -0.00134 48 5 H 1S 0.13060 0.05926 -0.04182 0.00000 0.00021 49 2S 0.05293 0.03760 -0.03271 0.00001 0.00035 50 6 H 1S -0.06040 -0.00595 -0.02215 0.00000 0.00422 51 2S -0.05434 -0.00592 -0.02267 0.00000 0.00722 52 7 H 1S 0.01589 -0.00968 -0.00636 -0.00825 -0.00150 53 2S 0.01412 -0.00935 -0.00283 -0.03059 -0.00134 54 8 O 1S -0.02151 -0.00076 -0.00938 0.00000 0.00006 55 2S 0.04416 -0.00268 0.01855 0.00000 0.00012 56 2PX -0.01133 -0.03048 -0.01058 0.00000 -0.00153 57 2PY 0.12222 0.04117 0.05205 0.00000 0.00163 58 2PZ 0.00000 0.00002 0.00000 -0.15070 0.00000 59 3S 0.08068 0.01822 0.03733 0.00001 -0.00344 60 3PX -0.00915 -0.01887 -0.00878 0.00000 -0.00087 61 3PY 0.07994 0.02612 0.03477 0.00000 0.00184 62 3PZ 0.00000 0.00002 0.00000 -0.13041 0.00000 63 4XX -0.00065 -0.00165 -0.00103 0.00000 -0.00008 64 4YY -0.00707 -0.00214 -0.00238 0.00000 0.00022 65 4ZZ -0.00100 0.00045 -0.00102 0.00000 0.00022 66 4XY -0.00104 0.00194 -0.00117 0.00000 0.00052 67 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00285 0.00000 69 9 O 1S 0.02988 -0.00669 0.01391 0.00000 -0.00607 70 2S -0.08032 0.01970 -0.02994 0.00000 0.01483 71 2PX 0.06626 -0.07798 -0.03825 0.00000 0.01842 72 2PY 0.05143 0.01281 0.04476 0.00000 0.02166 73 2PZ 0.00000 0.00001 0.00000 0.01792 0.00000 74 3S -0.10929 0.02490 -0.02448 -0.00001 0.01067 75 3PX 0.03331 -0.04130 -0.01879 0.00000 0.01048 76 3PY 0.03981 0.00752 0.02883 -0.00001 0.01444 77 3PZ 0.00000 0.00001 0.00000 -0.01142 0.00000 78 4XX 0.00788 0.00070 -0.00275 0.00000 0.00033 79 4YY 0.00079 0.00010 0.00286 0.00000 0.00117 80 4ZZ -0.00122 -0.00072 -0.00054 0.00000 -0.00048 81 4XY 0.00662 -0.00350 0.00121 0.00000 0.00060 82 4XZ 0.00000 0.00000 0.00000 0.00669 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00374 0.00000 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00013 0.00117 28 4XY -0.00047 0.00015 0.00268 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00072 0.00111 31 3 C 1S -0.00512 0.00204 -0.00084 0.00000 0.00000 32 2S 0.00943 -0.00439 0.00207 0.00000 0.00000 33 2PX -0.00214 0.00071 0.00928 0.00000 0.00000 34 2PY -0.00615 0.00672 0.00399 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00625 0.01947 36 3S 0.00711 -0.00196 0.00795 0.00000 0.00000 37 3PX 0.00188 0.00095 0.00243 0.00000 0.00000 38 3PY -0.00175 0.00109 -0.00098 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00587 0.01373 40 4XX 0.00005 0.00035 -0.00058 0.00000 0.00000 41 4YY -0.00012 -0.00042 0.00036 0.00000 0.00000 42 4ZZ -0.00042 0.00028 0.00007 0.00000 0.00000 43 4XY -0.00036 -0.00007 0.00121 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00039 0.00013 45 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00069 46 4 H 1S 0.00043 -0.00019 0.00094 0.00302 0.00203 47 2S 0.00060 -0.00039 0.00206 0.00643 0.00433 48 5 H 1S 0.00356 -0.00617 -0.01659 0.00000 0.00000 49 2S 0.00224 -0.00165 -0.01351 0.00000 0.00000 50 6 H 1S -0.00053 0.00094 0.00723 0.00000 0.00000 51 2S -0.00331 0.00082 0.00566 0.00000 0.00000 52 7 H 1S 0.00043 -0.00019 0.00094 -0.00302 -0.00203 53 2S 0.00060 -0.00039 0.00206 -0.00643 -0.00432 54 8 O 1S -0.00129 -0.00027 0.00049 0.00000 0.00000 55 2S 0.00213 0.00063 -0.00087 0.00000 0.00000 56 2PX 0.00436 -0.00011 -0.01027 0.00000 0.00000 57 2PY -0.00627 -0.00019 0.00556 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00619 -0.00032 59 3S 0.00333 0.00117 -0.00115 0.00000 0.00000 60 3PX 0.00241 -0.00004 -0.00591 0.00000 0.00000 61 3PY -0.00475 -0.00028 0.00367 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.00494 -0.00205 63 4XX 0.00021 -0.00001 0.00038 0.00000 0.00000 64 4YY 0.00010 -0.00006 -0.00054 0.00000 0.00000 65 4ZZ -0.00024 0.00007 0.00019 0.00000 0.00000 66 4XY -0.00046 0.00019 0.00047 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00042 68 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00022 69 9 O 1S 0.00203 0.00214 -0.00682 0.00000 0.00000 70 2S -0.00458 -0.00429 0.01563 0.00000 0.00000 71 2PX -0.00888 -0.01166 0.01870 0.00000 0.00000 72 2PY -0.01668 -0.00415 -0.01349 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.03122 -0.01851 74 3S -0.00206 -0.00258 0.02214 0.00000 0.00000 75 3PX -0.00541 -0.00599 0.00895 0.00000 0.00000 76 3PY -0.01106 -0.00307 -0.00779 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.02260 -0.01489 78 4XX 0.00003 -0.00057 0.00004 0.00000 0.00000 79 4YY -0.00092 -0.00014 -0.00103 0.00000 0.00000 80 4ZZ 0.00021 0.00034 -0.00019 0.00000 0.00000 81 4XY -0.00037 -0.00073 0.00069 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00012 83 4YZ 0.00000 0.00000 0.00000 -0.00117 -0.00049 31 32 33 34 35 31 3 C 1S 2.05138 32 2S -0.06611 0.33614 33 2PX -0.01889 0.03202 0.33772 34 2PY 0.00651 -0.01207 0.04647 0.42984 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39577 36 3S -0.14463 0.24956 0.07538 -0.00071 0.00001 37 3PX -0.02135 0.04388 0.08398 0.01357 -0.00001 38 3PY 0.00371 -0.00067 0.01185 0.09707 -0.00001 39 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.26639 40 4XX -0.01737 -0.00196 -0.01674 0.01824 0.00000 41 4YY -0.01991 0.00303 0.01145 -0.00643 0.00000 42 4ZZ -0.01081 -0.01800 0.00260 -0.00159 0.00000 43 4XY -0.00392 0.00824 0.02050 0.00557 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00082 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01433 46 4 H 1S -0.00378 0.00885 -0.01747 0.00575 0.00508 47 2S -0.00390 0.00944 -0.02191 -0.00198 0.03012 48 5 H 1S 0.01722 -0.03769 -0.00477 0.04865 0.00000 49 2S 0.01856 -0.03830 -0.02422 0.07692 0.00001 50 6 H 1S -0.06941 0.13784 0.17930 0.19208 0.00001 51 2S -0.01925 0.04454 0.14015 0.15608 0.00001 52 7 H 1S -0.00378 0.00886 -0.01747 0.00575 -0.00508 53 2S -0.00390 0.00944 -0.02193 -0.00198 -0.03010 54 8 O 1S 0.00549 -0.00564 0.03572 -0.00818 0.00000 55 2S -0.00781 0.00613 -0.08353 0.02911 0.00000 56 2PX -0.06386 0.13493 -0.30717 0.12928 -0.00001 57 2PY 0.02754 -0.06068 0.12643 -0.04160 0.00001 58 2PZ 0.00000 0.00001 -0.00002 0.00001 0.05809 59 3S 0.00326 -0.02150 -0.06670 -0.03623 0.00000 60 3PX -0.03357 0.06864 -0.16613 0.07105 0.00000 61 3PY 0.02237 -0.04604 0.08967 -0.02924 0.00001 62 3PZ 0.00000 0.00001 -0.00002 0.00000 0.00556 63 4XX -0.00592 0.00989 -0.00070 0.00953 0.00000 64 4YY -0.00066 0.00140 -0.00684 0.00058 0.00000 65 4ZZ 0.00323 -0.00473 0.00421 0.00267 0.00000 66 4XY 0.00569 -0.01082 0.01633 0.00385 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.01055 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00681 69 9 O 1S -0.00176 0.00443 -0.00975 -0.00244 0.00000 70 2S 0.00739 -0.01516 0.02164 0.01859 0.00000 71 2PX 0.00758 -0.01752 -0.01870 0.05669 0.00000 72 2PY 0.02352 -0.05772 0.02687 0.05075 0.00000 73 2PZ 0.00000 0.00000 0.00001 0.00001 -0.16140 74 3S -0.00282 -0.00152 0.06310 -0.02480 -0.00001 75 3PX 0.00555 -0.01099 -0.00955 0.03687 0.00000 76 3PY 0.01466 -0.03916 0.02438 0.03234 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00001 -0.14933 78 4XX 0.00086 -0.00082 -0.00203 0.00193 0.00000 79 4YY 0.00131 -0.00243 -0.00048 0.00224 0.00000 80 4ZZ 0.00098 -0.00111 -0.00077 0.00407 0.00000 81 4XY -0.00131 0.00298 -0.00200 -0.00680 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00685 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00177 36 37 38 39 40 36 3S 0.22810 37 3PX 0.04384 0.03426 38 3PY -0.01004 0.00021 0.03056 39 3PZ 0.00000 -0.00001 -0.00001 0.18197 40 4XX -0.00451 -0.00197 0.00324 0.00000 0.00258 41 4YY 0.00428 0.00149 -0.00024 0.00000 -0.00115 42 4ZZ -0.01118 -0.00127 -0.00078 0.00000 -0.00016 43 4XY 0.01112 0.00561 -0.00072 0.00000 -0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00978 0.00000 46 4 H 1S 0.01588 -0.00968 0.00635 0.00825 -0.00150 47 2S 0.01411 -0.00935 0.00282 0.03060 -0.00134 48 5 H 1S -0.06040 -0.00595 0.02215 0.00000 0.00422 49 2S -0.05434 -0.00592 0.02267 0.00000 0.00722 50 6 H 1S 0.13060 0.05926 0.04182 0.00000 0.00021 51 2S 0.05293 0.03760 0.03271 0.00000 0.00035 52 7 H 1S 0.01589 -0.00969 0.00636 -0.00825 -0.00150 53 2S 0.01412 -0.00936 0.00283 -0.03059 -0.00134 54 8 O 1S 0.02988 -0.00669 -0.01391 0.00000 -0.00607 55 2S -0.08032 0.01970 0.02994 0.00000 0.01483 56 2PX 0.06626 -0.07798 0.03825 0.00000 0.01842 57 2PY -0.05143 -0.01281 0.04476 0.00000 -0.02166 58 2PZ 0.00002 -0.00002 0.00000 0.01792 0.00000 59 3S -0.10929 0.02490 0.02448 0.00000 0.01067 60 3PX 0.03331 -0.04130 0.01879 0.00000 0.01048 61 3PY -0.03982 -0.00752 0.02883 0.00000 -0.01444 62 3PZ 0.00001 -0.00001 0.00000 -0.01142 0.00000 63 4XX 0.00788 0.00070 0.00275 0.00000 0.00033 64 4YY 0.00079 0.00010 -0.00286 0.00000 0.00117 65 4ZZ -0.00122 -0.00072 0.00054 0.00000 -0.00048 66 4XY -0.00662 0.00350 0.00121 0.00000 -0.00060 67 4XZ 0.00000 0.00000 0.00000 0.00669 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00374 0.00000 69 9 O 1S -0.02151 -0.00076 0.00938 0.00000 0.00006 70 2S 0.04416 -0.00268 -0.01855 0.00000 0.00012 71 2PX -0.01133 -0.03048 0.01058 0.00000 -0.00153 72 2PY -0.12222 -0.04117 0.05205 0.00000 -0.00163 73 2PZ 0.00000 0.00000 0.00001 -0.15070 0.00000 74 3S 0.08068 0.01822 -0.03733 -0.00001 -0.00344 75 3PX -0.00915 -0.01887 0.00878 0.00000 -0.00087 76 3PY -0.07994 -0.02612 0.03477 0.00000 -0.00184 77 3PZ 0.00000 0.00000 0.00001 -0.13041 0.00000 78 4XX -0.00065 -0.00165 0.00103 0.00000 -0.00008 79 4YY -0.00707 -0.00214 0.00238 0.00000 0.00022 80 4ZZ -0.00100 0.00045 0.00102 0.00000 0.00022 81 4XY 0.00104 -0.00194 -0.00117 0.00000 -0.00052 82 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00285 0.00000 41 42 43 44 45 41 4YY 0.00110 42 4ZZ 0.00013 0.00117 43 4XY 0.00047 -0.00015 0.00268 44 4XZ 0.00000 0.00000 0.00000 0.00120 45 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00111 46 4 H 1S 0.00043 -0.00019 -0.00094 0.00302 -0.00203 47 2S 0.00060 -0.00039 -0.00206 0.00643 -0.00433 48 5 H 1S -0.00053 0.00094 -0.00723 0.00000 0.00000 49 2S -0.00331 0.00082 -0.00566 0.00000 0.00000 50 6 H 1S 0.00356 -0.00617 0.01659 0.00000 0.00000 51 2S 0.00224 -0.00165 0.01351 0.00000 0.00000 52 7 H 1S 0.00043 -0.00019 -0.00094 -0.00302 0.00203 53 2S 0.00060 -0.00039 -0.00206 -0.00643 0.00432 54 8 O 1S 0.00203 0.00214 0.00682 0.00000 0.00000 55 2S -0.00458 -0.00429 -0.01563 0.00000 0.00000 56 2PX -0.00888 -0.01166 -0.01870 0.00000 0.00000 57 2PY 0.01668 0.00415 -0.01349 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.03122 0.01851 59 3S -0.00206 -0.00258 -0.02214 0.00000 0.00000 60 3PX -0.00541 -0.00599 -0.00895 0.00000 0.00000 61 3PY 0.01106 0.00307 -0.00779 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.02260 0.01489 63 4XX 0.00003 -0.00057 -0.00004 0.00000 0.00000 64 4YY -0.00092 -0.00014 0.00103 0.00000 0.00000 65 4ZZ 0.00021 0.00034 0.00019 0.00000 0.00000 66 4XY 0.00037 0.00073 0.00069 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00045 -0.00012 68 4YZ 0.00000 0.00000 0.00000 0.00117 -0.00049 69 9 O 1S -0.00129 -0.00027 -0.00049 0.00000 0.00000 70 2S 0.00213 0.00063 0.00087 0.00000 0.00000 71 2PX 0.00436 -0.00011 0.01027 0.00000 0.00000 72 2PY 0.00627 0.00019 0.00556 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00619 0.00032 74 3S 0.00333 0.00117 0.00115 0.00000 0.00000 75 3PX 0.00241 -0.00004 0.00591 0.00000 0.00000 76 3PY 0.00475 0.00028 0.00367 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00494 0.00205 78 4XX 0.00021 -0.00001 -0.00038 0.00000 0.00000 79 4YY 0.00010 -0.00006 0.00054 0.00000 0.00000 80 4ZZ -0.00024 0.00007 -0.00019 0.00000 0.00000 81 4XY 0.00046 -0.00019 0.00047 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00042 83 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00022 46 47 48 49 50 46 4 H 1S 0.22295 47 2S 0.17264 0.16744 48 5 H 1S -0.00389 -0.00975 0.21476 49 2S -0.00856 -0.01331 0.14907 0.11771 50 6 H 1S -0.00389 -0.00975 -0.00424 0.00138 0.21476 51 2S -0.00856 -0.01331 0.00138 0.00616 0.14907 52 7 H 1S -0.04511 -0.08072 -0.00389 -0.00857 -0.00389 53 2S -0.08072 -0.10817 -0.00975 -0.01332 -0.00975 54 8 O 1S 0.00957 0.00385 -0.00338 -0.00278 0.01522 55 2S -0.02253 -0.00927 0.01095 0.01112 -0.03290 56 2PX 0.02940 0.03745 0.03015 0.05089 -0.03918 57 2PY 0.01556 0.03624 -0.02530 -0.06067 -0.01855 58 2PZ -0.06916 -0.14942 0.00000 -0.00001 -0.00001 59 3S -0.04251 -0.01376 0.01170 0.00195 -0.07333 60 3PX 0.01997 0.02025 0.01896 0.03085 -0.02030 61 3PY 0.00962 0.02164 -0.01817 -0.04105 -0.01079 62 3PZ -0.06270 -0.12102 0.00000 -0.00001 0.00000 63 4XX 0.00364 0.00276 -0.00079 -0.00060 0.00694 64 4YY -0.00025 -0.00265 0.00121 0.00347 0.00026 65 4ZZ 0.00040 0.00056 0.00050 0.00007 0.00090 66 4XY 0.00144 -0.00056 0.00134 0.00019 0.00453 67 4XZ -0.00449 -0.00458 0.00000 0.00000 0.00000 68 4YZ -0.00109 0.00228 0.00000 0.00000 0.00000 69 9 O 1S 0.00957 0.00385 0.01522 0.01810 -0.00338 70 2S -0.02253 -0.00927 -0.03290 -0.03835 0.01095 71 2PX 0.02939 0.03744 -0.03918 -0.06696 0.03015 72 2PY -0.01556 -0.03625 0.01855 0.02061 0.02530 73 2PZ -0.06916 -0.14942 0.00000 -0.00001 0.00000 74 3S -0.04251 -0.01378 -0.07333 -0.07330 0.01170 75 3PX 0.01997 0.02025 -0.02030 -0.03334 0.01896 76 3PY -0.00962 -0.02165 0.01079 0.00947 0.01817 77 3PZ -0.06270 -0.12102 0.00000 -0.00001 0.00000 78 4XX 0.00364 0.00276 0.00694 0.00305 -0.00079 79 4YY -0.00025 -0.00265 0.00026 0.00158 0.00121 80 4ZZ 0.00040 0.00056 0.00090 0.00165 0.00050 81 4XY -0.00144 0.00056 -0.00453 -0.00583 -0.00134 82 4XZ -0.00449 -0.00458 0.00000 0.00000 0.00000 83 4YZ 0.00109 -0.00228 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11771 52 7 H 1S -0.00856 0.22295 53 2S -0.01331 0.17263 0.16743 54 8 O 1S 0.01810 0.00957 0.00385 2.07588 55 2S -0.03835 -0.02253 -0.00927 -0.17899 0.50759 56 2PX -0.06696 0.02940 0.03745 0.01244 -0.02313 57 2PY -0.02061 0.01556 0.03625 -0.04018 0.07712 58 2PZ -0.00001 0.06916 0.14940 0.00000 -0.00001 59 3S -0.07330 -0.04252 -0.01378 -0.24438 0.59168 60 3PX -0.03334 0.01997 0.02025 0.01150 -0.02214 61 3PY -0.00947 0.00962 0.02165 -0.02558 0.04972 62 3PZ -0.00001 0.06269 0.12100 0.00000 -0.00001 63 4XX 0.00305 0.00365 0.00276 -0.01792 0.00329 64 4YY 0.00158 -0.00025 -0.00265 -0.01287 -0.00756 65 4ZZ 0.00165 0.00040 0.00056 -0.01114 -0.01113 66 4XY 0.00583 0.00144 -0.00056 -0.00209 0.00458 67 4XZ 0.00000 0.00449 0.00458 0.00000 0.00000 68 4YZ 0.00000 0.00109 -0.00228 0.00000 0.00000 69 9 O 1S -0.00278 0.00957 0.00385 0.00100 -0.00197 70 2S 0.01112 -0.02253 -0.00927 -0.00197 0.00477 71 2PX 0.05089 0.02940 0.03745 0.00967 -0.01724 72 2PY 0.06067 -0.01556 -0.03624 0.01002 -0.02557 73 2PZ 0.00000 0.06916 0.14940 0.00000 0.00000 74 3S 0.00195 -0.04251 -0.01377 -0.01259 0.02604 75 3PX 0.03085 0.01997 0.02025 0.01128 -0.02319 76 3PY 0.04105 -0.00962 -0.02164 0.00435 -0.01152 77 3PZ 0.00000 0.06269 0.12100 0.00000 0.00000 78 4XX -0.00060 0.00365 0.00276 0.00019 -0.00035 79 4YY 0.00347 -0.00025 -0.00265 0.00042 -0.00131 80 4ZZ 0.00007 0.00040 0.00056 -0.00015 0.00068 81 4XY -0.00019 -0.00144 0.00056 0.00109 -0.00257 82 4XZ 0.00000 0.00449 0.00458 0.00000 0.00000 83 4YZ 0.00000 -0.00109 0.00228 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53296 57 2PY -0.04112 0.65687 58 2PZ -0.00001 0.00002 0.82965 59 3S -0.07293 0.20872 -0.00003 0.73390 60 3PX 0.27866 -0.05346 -0.00001 -0.05728 0.14805 61 3PY -0.04376 0.42351 0.00002 0.13351 -0.04309 62 3PZ -0.00001 0.00001 0.59747 -0.00002 -0.00001 63 4XX 0.01090 0.00354 0.00000 0.00209 0.00554 64 4YY -0.00058 -0.04043 0.00000 -0.01625 0.00180 65 4ZZ -0.00127 0.00638 0.00001 -0.01137 -0.00078 66 4XY -0.02448 0.00773 0.00000 0.00689 -0.01290 67 4XZ 0.00000 0.00000 0.01239 0.00000 0.00000 68 4YZ 0.00000 0.00000 -0.03148 0.00000 0.00000 69 9 O 1S 0.00967 -0.01002 0.00000 -0.01259 0.01128 70 2S -0.01724 0.02557 0.00000 0.02604 -0.02319 71 2PX -0.01426 0.00514 -0.00001 -0.07526 -0.00107 72 2PY -0.00514 0.13444 0.00000 -0.05776 -0.00393 73 2PZ 0.00000 0.00000 0.05180 -0.00001 -0.00001 74 3S -0.07526 0.05776 0.00002 0.07973 -0.05950 75 3PX -0.00107 0.00393 0.00000 -0.05950 0.00348 76 3PY -0.01108 0.10570 0.00000 -0.02907 -0.00738 77 3PZ 0.00000 0.00000 0.04856 0.00000 -0.00001 78 4XX 0.00434 0.00510 0.00000 -0.00069 0.00223 79 4YY -0.00079 -0.00218 0.00000 -0.00516 0.00008 80 4ZZ 0.00221 -0.00063 0.00000 0.00060 0.00143 81 4XY -0.00015 0.00358 0.00000 -0.00398 -0.00008 82 4XZ 0.00000 0.00000 -0.00074 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00107 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27430 62 3PZ 0.00001 0.43487 63 4XX 0.00178 0.00000 0.00093 64 4YY -0.02566 0.00000 -0.00030 0.00287 65 4ZZ 0.00412 0.00000 0.00007 -0.00024 0.00055 66 4XY 0.00583 0.00000 -0.00029 -0.00030 0.00017 67 4XZ 0.00000 0.00836 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.02187 0.00000 0.00000 0.00000 69 9 O 1S -0.00435 0.00000 0.00019 0.00042 -0.00015 70 2S 0.01152 0.00000 -0.00035 -0.00131 0.00068 71 2PX 0.01108 -0.00001 0.00434 -0.00079 0.00221 72 2PY 0.10570 0.00000 -0.00510 0.00218 0.00063 73 2PZ 0.00000 0.04856 0.00000 0.00000 0.00000 74 3S 0.02907 0.00002 -0.00069 -0.00516 0.00060 75 3PX 0.00739 0.00000 0.00223 0.00008 0.00143 76 3PY 0.08069 0.00000 -0.00307 0.00013 0.00061 77 3PZ 0.00000 0.04752 0.00000 0.00000 0.00000 78 4XX 0.00307 0.00000 0.00029 -0.00040 0.00014 79 4YY -0.00013 0.00000 -0.00040 0.00085 -0.00014 80 4ZZ -0.00061 0.00000 0.00014 -0.00014 0.00005 81 4XY 0.00279 0.00000 0.00000 -0.00017 0.00004 82 4XZ 0.00000 -0.00091 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00160 67 4XZ 0.00000 0.00053 68 4YZ 0.00000 -0.00048 0.00136 69 9 O 1S -0.00109 0.00000 0.00000 2.07588 70 2S 0.00257 0.00000 0.00000 -0.17899 0.50759 71 2PX 0.00015 0.00000 0.00000 0.01244 -0.02314 72 2PY 0.00358 0.00000 0.00000 0.04018 -0.07712 73 2PZ 0.00000 -0.00074 -0.00107 0.00000 0.00000 74 3S 0.00398 0.00000 0.00000 -0.24438 0.59168 75 3PX 0.00008 0.00000 0.00000 0.01150 -0.02214 76 3PY 0.00279 0.00000 0.00000 0.02558 -0.04972 77 3PZ 0.00000 -0.00091 -0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.01792 0.00329 79 4YY 0.00017 0.00000 0.00000 -0.01287 -0.00756 80 4ZZ -0.00004 0.00000 0.00000 -0.01114 -0.01113 81 4XY -0.00038 0.00000 0.00000 0.00209 -0.00458 82 4XZ 0.00000 0.00031 0.00003 0.00000 0.00000 83 4YZ 0.00000 -0.00003 -0.00017 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53296 72 2PY 0.04112 0.65687 73 2PZ 0.00001 0.00000 0.82965 74 3S -0.07294 -0.20872 0.00000 0.73390 75 3PX 0.27866 0.05346 0.00001 -0.05729 0.14805 76 3PY 0.04376 0.42350 0.00000 -0.13351 0.04309 77 3PZ 0.00001 0.00000 0.59747 0.00000 0.00001 78 4XX 0.01090 -0.00354 0.00000 0.00209 0.00554 79 4YY -0.00058 0.04043 0.00000 -0.01625 0.00180 80 4ZZ -0.00127 -0.00638 0.00000 -0.01137 -0.00078 81 4XY 0.02448 0.00773 0.00000 -0.00689 0.01290 82 4XZ 0.00000 0.00000 0.01239 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.03148 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27430 77 3PZ 0.00000 0.43487 78 4XX -0.00178 0.00000 0.00093 79 4YY 0.02566 0.00000 -0.00030 0.00287 80 4ZZ -0.00412 0.00000 0.00007 -0.00024 0.00055 81 4XY 0.00583 0.00000 0.00029 0.00030 -0.00017 82 4XZ 0.00000 0.00836 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.02187 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00160 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 0.00048 0.00136 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05011 2 2S -0.01458 0.34641 3 2PX 0.00000 0.00000 0.37403 4 2PY 0.00000 0.00000 0.00000 0.28522 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47083 6 3S -0.02829 0.21669 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07912 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04373 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08735 10 4XX -0.00131 -0.00164 0.00000 0.00000 0.00000 11 4YY -0.00101 -0.00781 0.00000 0.00000 0.00000 12 4ZZ -0.00153 0.00252 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 -0.00013 -0.00056 -0.00001 0.00000 18 2PX 0.00000 -0.00031 -0.00115 -0.00052 0.00000 19 2PY 0.00000 -0.00014 -0.00023 -0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 21 3S 0.00006 -0.00113 -0.00515 0.00049 0.00000 22 3PX 0.00013 -0.00091 -0.00382 -0.00274 0.00000 23 3PY 0.00005 -0.00057 0.00048 -0.00085 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 25 4XX 0.00000 0.00004 0.00027 0.00002 0.00000 26 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00004 0.00013 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 -0.00013 -0.00056 -0.00001 0.00000 33 2PX 0.00000 -0.00031 -0.00115 -0.00052 0.00000 34 2PY 0.00000 -0.00014 -0.00023 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 3S 0.00006 -0.00113 -0.00515 0.00049 0.00000 37 3PX 0.00013 -0.00091 -0.00382 -0.00274 0.00000 38 3PY 0.00005 -0.00057 0.00048 -0.00085 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 40 4XX 0.00000 0.00004 0.00027 0.00002 0.00000 41 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00004 0.00013 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 -0.00194 0.03432 0.02623 0.00000 0.07494 47 2S -0.00113 0.01730 0.01393 0.00000 0.04590 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00018 0.00050 0.00016 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00018 0.00050 0.00016 0.00000 52 7 H 1S -0.00194 0.03432 0.02624 0.00000 0.07493 53 2S -0.00113 0.01730 0.01394 0.00000 0.04589 54 8 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 55 2S 0.00000 -0.00014 0.00408 0.00673 0.00000 56 2PX -0.00007 0.00439 0.00438 0.01851 0.00000 57 2PY -0.00015 0.01049 0.02028 0.02100 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 59 3S 0.00083 -0.01333 0.00597 0.00712 0.00000 60 3PX -0.00059 0.00603 0.00023 0.02074 0.00000 61 3PY -0.00262 0.02646 0.03014 0.02009 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 63 4XX -0.00001 0.00010 -0.00057 -0.00014 0.00000 64 4YY -0.00013 0.00245 0.00348 0.00180 0.00000 65 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 66 4XY -0.00011 0.00147 0.00019 0.00110 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 69 9 O 1S 0.00000 0.00000 -0.00019 -0.00032 0.00000 70 2S 0.00000 -0.00014 0.00408 0.00673 0.00000 71 2PX -0.00007 0.00439 0.00438 0.01851 0.00000 72 2PY -0.00015 0.01049 0.02028 0.02100 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 74 3S 0.00083 -0.01333 0.00597 0.00712 0.00000 75 3PX -0.00059 0.00603 0.00023 0.02074 0.00000 76 3PY -0.00262 0.02646 0.03014 0.02009 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00482 78 4XX -0.00001 0.00010 -0.00057 -0.00014 0.00000 79 4YY -0.00013 0.00245 0.00348 0.00180 0.00000 80 4ZZ 0.00000 -0.00015 -0.00023 -0.00022 0.00000 81 4XY -0.00011 0.00147 0.00019 0.00110 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 6 7 8 9 10 6 3S 0.23705 7 3PX 0.00000 0.05602 8 3PY 0.00000 0.00000 0.02865 9 3PZ 0.00000 0.00000 0.00000 0.06524 10 4XX -0.00091 0.00000 0.00000 0.00000 0.00132 11 4YY -0.00824 0.00000 0.00000 0.00000 -0.00016 12 4ZZ 0.00476 0.00000 0.00000 0.00000 -0.00003 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 0.00009 0.00030 0.00001 0.00000 0.00000 17 2S -0.00092 -0.00346 -0.00022 0.00000 0.00004 18 2PX -0.00258 -0.00404 -0.00308 0.00000 0.00034 19 2PY -0.00107 -0.00128 -0.00001 0.00000 -0.00002 20 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 21 3S -0.00081 -0.00854 0.00093 0.00000 -0.00006 22 3PX -0.00077 -0.00349 -0.00256 0.00000 0.00066 23 3PY -0.00144 0.00009 -0.00090 0.00000 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00456 0.00000 25 4XX 0.00000 0.00057 -0.00015 0.00000 0.00002 26 4YY -0.00006 -0.00021 0.00003 0.00000 0.00000 27 4ZZ 0.00006 0.00009 0.00004 0.00000 0.00000 28 4XY 0.00014 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00009 0.00030 0.00001 0.00000 0.00000 32 2S -0.00092 -0.00346 -0.00022 0.00000 0.00004 33 2PX -0.00258 -0.00404 -0.00308 0.00000 0.00034 34 2PY -0.00107 -0.00128 -0.00001 0.00000 -0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 36 3S -0.00081 -0.00854 0.00093 0.00000 -0.00006 37 3PX -0.00077 -0.00349 -0.00256 0.00000 0.00066 38 3PY -0.00144 0.00009 -0.00090 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00456 0.00000 40 4XX 0.00000 0.00057 -0.00015 0.00000 0.00002 41 4YY -0.00006 -0.00021 0.00003 0.00000 0.00000 42 4ZZ 0.00006 0.00009 0.00004 0.00000 0.00000 43 4XY 0.00014 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.04251 0.01509 0.00000 0.02900 -0.00036 47 2S 0.02556 0.01199 0.00000 0.01909 -0.00037 48 5 H 1S 0.00012 0.00025 0.00017 0.00000 0.00000 49 2S 0.00134 0.00239 0.00120 0.00000 0.00000 50 6 H 1S 0.00012 0.00025 0.00017 0.00000 0.00000 51 2S 0.00134 0.00239 0.00120 0.00000 0.00000 52 7 H 1S 0.04251 0.01509 0.00000 0.02899 -0.00036 53 2S 0.02556 0.01200 0.00000 0.01909 -0.00037 54 8 O 1S 0.00102 0.00017 -0.00014 0.00000 0.00000 55 2S -0.01577 -0.00211 0.00059 0.00000 -0.00006 56 2PX 0.00278 -0.00089 0.00951 0.00000 -0.00037 57 2PY 0.00955 0.00871 0.00122 0.00000 0.00131 58 2PZ 0.00000 0.00000 0.00000 0.00880 0.00000 59 3S -0.05855 -0.00592 -0.00276 0.00000 -0.00114 60 3PX 0.00149 -0.00358 0.01284 0.00000 -0.00091 61 3PY 0.02157 0.01428 0.00005 0.00000 0.00271 62 3PZ 0.00000 0.00000 0.00000 0.02205 0.00000 63 4XX 0.00034 -0.00068 -0.00009 0.00000 0.00000 64 4YY 0.00275 0.00176 0.00042 0.00000 0.00022 65 4ZZ 0.00006 -0.00011 0.00003 0.00000 -0.00001 66 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00007 67 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 69 9 O 1S 0.00102 0.00017 -0.00014 0.00000 0.00000 70 2S -0.01577 -0.00211 0.00059 0.00000 -0.00006 71 2PX 0.00278 -0.00089 0.00951 0.00000 -0.00037 72 2PY 0.00955 0.00871 0.00122 0.00000 0.00131 73 2PZ 0.00000 0.00000 0.00000 0.00880 0.00000 74 3S -0.05855 -0.00592 -0.00276 0.00000 -0.00114 75 3PX 0.00149 -0.00358 0.01284 0.00000 -0.00091 76 3PY 0.02157 0.01428 0.00005 0.00000 0.00271 77 3PZ 0.00000 0.00000 0.00000 0.02205 0.00000 78 4XX 0.00034 -0.00068 -0.00009 0.00000 0.00000 79 4YY 0.00275 0.00176 0.00042 0.00000 0.00022 80 4ZZ 0.00006 -0.00011 0.00003 0.00000 -0.00001 81 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00007 82 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 11 12 13 14 15 11 4YY 0.00323 12 4ZZ -0.00059 0.00192 13 4XY 0.00000 0.00000 0.00330 14 4XZ 0.00000 0.00000 0.00000 0.00306 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00000 0.00001 0.00000 0.00000 18 2PX -0.00008 0.00001 0.00004 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 -0.00020 0.00018 0.00002 0.00000 0.00000 22 3PX -0.00070 0.00028 -0.00020 0.00000 0.00000 23 3PY 0.00005 -0.00005 -0.00007 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00007 25 4XX 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00008 0.00001 0.00004 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 -0.00020 0.00018 0.00002 0.00000 0.00000 37 3PX -0.00070 0.00028 -0.00020 0.00000 0.00000 38 3PY 0.00005 -0.00005 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00007 40 4XX 0.00000 0.00000 0.00002 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 -0.00139 0.00353 0.00000 0.00456 0.00000 47 2S -0.00258 0.00275 0.00000 0.00127 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 52 7 H 1S -0.00139 0.00353 0.00000 0.00456 0.00000 53 2S -0.00258 0.00275 0.00000 0.00127 0.00000 54 8 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 55 2S 0.00169 -0.00014 0.00171 0.00000 0.00000 56 2PX 0.00255 -0.00019 0.00089 0.00000 0.00000 57 2PY -0.00032 -0.00023 0.00407 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00113 0.00130 59 3S 0.00553 -0.00142 0.00145 0.00000 0.00000 60 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 61 3PY -0.00054 -0.00146 0.00193 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00233 0.00244 63 4XX -0.00018 0.00004 0.00000 0.00000 0.00000 64 4YY -0.00004 -0.00006 0.00030 0.00000 0.00000 65 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 66 4XY 0.00018 -0.00002 0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 68 4YZ 0.00000 0.00000 0.00000 0.00008 0.00012 69 9 O 1S -0.00006 0.00000 -0.00007 0.00000 0.00000 70 2S 0.00169 -0.00014 0.00171 0.00000 0.00000 71 2PX 0.00255 -0.00019 0.00089 0.00000 0.00000 72 2PY -0.00032 -0.00023 0.00407 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00113 0.00130 74 3S 0.00553 -0.00142 0.00145 0.00000 0.00000 75 3PX 0.00374 -0.00111 0.00006 0.00000 0.00000 76 3PY -0.00054 -0.00146 0.00193 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00233 0.00244 78 4XX -0.00018 0.00004 0.00000 0.00000 0.00000 79 4YY -0.00004 -0.00006 0.00030 0.00000 0.00000 80 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 81 4XY 0.00018 -0.00002 0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 83 4YZ 0.00000 0.00000 0.00000 0.00008 0.00012 16 17 18 19 20 16 2 C 1S 2.05138 17 2S -0.01448 0.33614 18 2PX 0.00000 0.00000 0.33772 19 2PY 0.00000 0.00000 0.00000 0.42984 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39577 21 3S -0.02665 0.20271 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04785 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05531 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15177 25 4XX -0.00137 -0.00139 0.00000 0.00000 0.00000 26 4YY -0.00157 0.00215 0.00000 0.00000 0.00000 27 4ZZ -0.00085 -0.01278 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 -0.00087 0.00000 -0.00374 0.00000 32 2S -0.00087 0.01696 0.00000 0.05024 0.00000 33 2PX 0.00000 0.00000 0.00537 0.00000 0.00000 34 2PY -0.00374 0.05024 0.00000 0.10188 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03866 36 3S -0.00048 0.01110 0.00000 0.03741 0.00000 37 3PX 0.00000 0.00000 0.00814 0.00000 0.00000 38 3PY -0.00097 0.01338 0.00000 0.01206 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05311 40 4XX 0.00001 -0.00098 0.00000 -0.00223 0.00000 41 4YY -0.00027 0.00315 0.00000 0.00255 0.00000 42 4ZZ 0.00000 -0.00041 0.00000 -0.00096 0.00000 43 4XY 0.00000 0.00000 0.00170 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 0.00357 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00015 0.00044 0.00001 0.00020 48 5 H 1S -0.00250 0.03965 0.04716 0.05352 0.00000 49 2S -0.00182 0.02165 0.02560 0.03020 0.00000 50 6 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 51 2S 0.00020 -0.00338 -0.00076 -0.00694 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00015 0.00044 0.00001 0.00020 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 56 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 57 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 59 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 60 3PX 0.00003 -0.00070 0.00031 -0.00297 0.00000 61 3PY 0.00012 -0.00350 -0.00196 -0.00283 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 63 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 64 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 9 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 70 2S -0.00002 0.00058 0.01288 0.00169 0.00000 71 2PX -0.00032 0.01595 0.05094 0.01027 0.00000 72 2PY -0.00005 0.00270 0.01005 -0.00065 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 74 3S 0.00014 -0.00588 0.01741 -0.00356 0.00000 75 3PX -0.00346 0.03152 0.04371 0.01244 0.00000 76 3PY -0.00087 0.00795 0.01570 -0.00399 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 78 4XX -0.00020 0.00269 0.00022 0.00172 0.00000 79 4YY 0.00000 0.00015 0.00114 0.00000 0.00000 80 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 81 4XY -0.00012 0.00137 0.00298 0.00022 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 21 22 23 24 25 21 3S 0.22810 22 3PX 0.00000 0.03426 23 3PY 0.00000 0.00000 0.03056 24 3PZ 0.00000 0.00000 0.00000 0.18197 25 4XX -0.00284 0.00000 0.00000 0.00000 0.00258 26 4YY 0.00269 0.00000 0.00000 0.00000 -0.00038 27 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 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 -0.00048 0.00000 -0.00097 0.00000 0.00001 32 2S 0.01110 0.00000 0.01338 0.00000 -0.00098 33 2PX 0.00000 0.00814 0.00000 0.00000 0.00000 34 2PY 0.03741 0.00000 0.01206 0.00000 -0.00223 35 2PZ 0.00000 0.00000 0.00000 0.05311 0.00000 36 3S -0.01224 0.00000 0.00489 0.00000 -0.00218 37 3PX 0.00000 0.00358 0.00000 0.00000 0.00000 38 3PY 0.00489 0.00000 0.00050 0.00000 -0.00160 39 3PZ 0.00000 0.00000 0.00000 0.08429 0.00000 40 4XX -0.00218 0.00000 -0.00160 0.00000 0.00004 41 4YY 0.00251 0.00000 0.00074 0.00000 0.00001 42 4ZZ -0.00050 0.00000 -0.00048 0.00000 0.00001 43 4XY 0.00000 0.00039 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 0.00221 0.00000 46 4 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 47 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 48 5 H 1S 0.05038 0.02101 0.01570 0.00000 0.00006 49 2S 0.03781 0.01494 0.01377 0.00000 0.00014 50 6 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 51 2S -0.01231 -0.00075 -0.00827 0.00000 0.00044 52 7 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 53 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 54 8 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 55 2S 0.00198 0.00021 0.00202 0.00000 0.00000 56 2PX -0.00027 0.00057 -0.00062 0.00000 0.00000 57 2PY -0.00407 0.00242 -0.00307 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 59 3S 0.01165 -0.00330 0.00947 0.00000 -0.00011 60 3PX -0.00131 0.00074 -0.00221 0.00000 -0.00003 61 3PY -0.01604 0.00658 -0.00737 0.00000 -0.00016 62 3PZ 0.00000 0.00000 0.00000 -0.01833 0.00000 63 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 64 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 65 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 66 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 69 9 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 70 2S -0.01795 -0.00763 0.00436 0.00000 0.00277 71 2PX 0.00811 0.00752 0.00312 0.00000 0.00394 72 2PY 0.00237 -0.00104 0.00401 0.00000 0.00253 73 2PZ 0.00000 0.00000 0.00000 0.00215 0.00000 74 3S -0.05056 -0.01445 0.00534 0.00000 0.00332 75 3PX 0.01528 0.00518 0.00407 0.00000 0.00398 76 3PY 0.00687 -0.00163 0.01063 0.00000 0.00326 77 3PZ 0.00000 0.00000 0.00000 -0.00514 0.00000 78 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 79 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 80 4ZZ -0.00029 0.00029 0.00008 0.00000 -0.00006 81 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 82 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 26 27 28 29 30 26 4YY 0.00110 27 4ZZ 0.00004 0.00117 28 4XY 0.00000 0.00000 0.00268 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 31 3 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 32 2S 0.00315 -0.00041 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00170 0.00000 0.00000 34 2PY 0.00255 -0.00096 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00357 36 3S 0.00251 -0.00050 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 38 3PY 0.00074 -0.00048 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00221 40 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00038 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 0.00022 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00110 -0.00077 0.00499 0.00000 0.00000 49 2S 0.00090 -0.00059 0.00093 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 51 2S -0.00034 0.00005 0.00016 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 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 0.00003 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 0.00015 0.00002 0.00004 0.00000 0.00000 60 3PX 0.00022 0.00000 0.00024 0.00000 0.00000 61 3PY 0.00045 0.00001 0.00028 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 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 -0.00022 -0.00010 0.00165 0.00000 0.00000 71 2PX -0.00066 -0.00042 0.00276 0.00000 0.00000 72 2PY 0.00014 -0.00006 0.00022 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00260 0.00058 74 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 75 3PX -0.00197 -0.00196 0.00095 0.00000 0.00000 76 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 78 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05138 32 2S -0.01448 0.33614 33 2PX 0.00000 0.00000 0.33772 34 2PY 0.00000 0.00000 0.00000 0.42984 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39577 36 3S -0.02665 0.20271 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04785 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05531 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15177 40 4XX -0.00137 -0.00139 0.00000 0.00000 0.00000 41 4YY -0.00157 0.00215 0.00000 0.00000 0.00000 42 4ZZ -0.00085 -0.01278 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 0.00015 0.00044 0.00001 0.00020 48 5 H 1S 0.00000 -0.00018 -0.00002 -0.00048 0.00000 49 2S 0.00020 -0.00338 -0.00076 -0.00694 0.00000 50 6 H 1S -0.00250 0.03965 0.04716 0.05352 0.00000 51 2S -0.00182 0.02165 0.02560 0.03020 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00015 0.00044 0.00001 0.00020 54 8 O 1S 0.00000 -0.00005 -0.00068 -0.00006 0.00000 55 2S -0.00002 0.00058 0.01288 0.00169 0.00000 56 2PX -0.00032 0.01595 0.05094 0.01027 0.00000 57 2PY -0.00005 0.00270 0.01005 -0.00065 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00264 59 3S 0.00014 -0.00588 0.01741 -0.00356 0.00000 60 3PX -0.00346 0.03152 0.04371 0.01244 0.00000 61 3PY -0.00087 0.00795 0.01570 -0.00399 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 63 4XX -0.00020 0.00269 0.00022 0.00172 0.00000 64 4YY 0.00000 0.00015 0.00114 0.00000 0.00000 65 4ZZ 0.00000 -0.00037 -0.00048 0.00012 0.00000 66 4XY -0.00012 0.00137 0.00298 0.00022 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00006 -0.00008 0.00000 71 2PX 0.00000 -0.00004 0.00005 -0.00027 0.00000 72 2PY 0.00000 -0.00017 -0.00013 -0.00030 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 74 3S -0.00001 -0.00006 -0.00207 0.00114 0.00000 75 3PX 0.00003 -0.00070 0.00031 -0.00297 0.00000 76 3PY 0.00012 -0.00350 -0.00196 -0.00283 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 78 4XX 0.00000 -0.00001 0.00001 -0.00003 0.00000 79 4YY 0.00000 -0.00003 0.00001 -0.00005 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00004 0.00003 0.00016 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 37 38 39 40 36 3S 0.22810 37 3PX 0.00000 0.03426 38 3PY 0.00000 0.00000 0.03056 39 3PZ 0.00000 0.00000 0.00000 0.18197 40 4XX -0.00284 0.00000 0.00000 0.00000 0.00258 41 4YY 0.00269 0.00000 0.00000 0.00000 -0.00038 42 4ZZ -0.00704 0.00000 0.00000 0.00000 -0.00005 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 0.00014 0.00029 -0.00005 0.00008 0.00000 47 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 48 5 H 1S -0.00351 -0.00032 -0.00341 0.00000 0.00001 49 2S -0.01231 -0.00075 -0.00827 0.00000 0.00044 50 6 H 1S 0.05038 0.02101 0.01570 0.00000 0.00006 51 2S 0.03781 0.01494 0.01377 0.00000 0.00014 52 7 H 1S 0.00014 0.00029 -0.00005 0.00008 0.00000 53 2S 0.00100 0.00140 -0.00010 0.00154 -0.00003 54 8 O 1S 0.00112 0.00050 -0.00039 0.00000 -0.00012 55 2S -0.01795 -0.00763 0.00436 0.00000 0.00277 56 2PX 0.00811 0.00752 0.00312 0.00000 0.00394 57 2PY 0.00237 -0.00104 0.00401 0.00000 0.00253 58 2PZ 0.00000 0.00000 0.00000 0.00215 0.00000 59 3S -0.05056 -0.01445 0.00534 0.00000 0.00332 60 3PX 0.01528 0.00518 0.00407 0.00000 0.00398 61 3PY 0.00687 -0.00163 0.01063 0.00000 0.00326 62 3PZ 0.00000 0.00000 0.00000 -0.00514 0.00000 63 4XX 0.00254 -0.00026 0.00056 0.00000 0.00012 64 4YY 0.00020 -0.00004 -0.00027 0.00000 0.00024 65 4ZZ -0.00029 0.00029 0.00008 0.00000 -0.00006 66 4XY 0.00037 0.00014 0.00013 0.00000 0.00015 67 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 69 9 O 1S -0.00013 0.00001 -0.00015 0.00000 0.00000 70 2S 0.00198 0.00021 0.00202 0.00000 0.00000 71 2PX -0.00027 0.00057 -0.00062 0.00000 0.00000 72 2PY -0.00407 0.00242 -0.00307 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00351 0.00000 74 3S 0.01165 -0.00330 0.00947 0.00000 -0.00011 75 3PX -0.00131 0.00074 -0.00221 0.00000 -0.00003 76 3PY -0.01604 0.00658 -0.00737 0.00000 -0.00016 77 3PZ 0.00000 0.00000 0.00000 -0.01833 0.00000 78 4XX -0.00004 0.00013 -0.00016 0.00000 0.00000 79 4YY -0.00060 0.00031 -0.00036 0.00000 0.00000 80 4ZZ -0.00005 -0.00004 -0.00012 0.00000 0.00000 81 4XY 0.00005 0.00006 0.00008 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 41 42 43 44 45 41 4YY 0.00110 42 4ZZ 0.00004 0.00117 43 4XY 0.00000 0.00000 0.00268 44 4XZ 0.00000 0.00000 0.00000 0.00120 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 49 2S -0.00034 0.00005 0.00016 0.00000 0.00000 50 6 H 1S 0.00110 -0.00077 0.00499 0.00000 0.00000 51 2S 0.00090 -0.00059 0.00093 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 54 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 55 2S -0.00022 -0.00010 0.00165 0.00000 0.00000 56 2PX -0.00066 -0.00042 0.00276 0.00000 0.00000 57 2PY 0.00014 -0.00006 0.00022 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00260 0.00058 59 3S -0.00039 -0.00044 0.00205 0.00000 0.00000 60 3PX -0.00197 -0.00196 0.00095 0.00000 0.00000 61 3PY -0.00060 -0.00038 0.00096 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00431 0.00107 63 4XX 0.00001 -0.00007 0.00001 0.00000 0.00000 64 4YY -0.00004 0.00000 0.00002 0.00000 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00001 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 0.00003 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 0.00015 0.00002 0.00004 0.00000 0.00000 75 3PX 0.00022 0.00000 0.00024 0.00000 0.00000 76 3PY 0.00045 0.00001 0.00028 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00006 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 0.22295 47 2S 0.11365 0.16744 48 5 H 1S 0.00000 -0.00001 0.21476 49 2S 0.00000 -0.00017 0.09813 0.11771 50 6 H 1S 0.00000 -0.00001 0.00000 0.00002 0.21476 51 2S 0.00000 -0.00017 0.00002 0.00055 0.09813 52 7 H 1S -0.00057 -0.01038 0.00000 0.00000 0.00000 53 2S -0.01038 -0.03964 -0.00001 -0.00017 -0.00001 54 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 55 2S -0.00005 -0.00065 0.00000 0.00003 -0.00007 56 2PX -0.00008 -0.00150 0.00000 0.00010 -0.00017 57 2PY -0.00004 -0.00117 0.00000 0.00015 -0.00001 58 2PZ -0.00013 -0.00385 0.00000 0.00000 0.00000 59 3S -0.00168 -0.00274 0.00000 0.00003 -0.00306 60 3PX -0.00161 -0.00430 0.00002 0.00083 -0.00244 61 3PY -0.00062 -0.00369 0.00003 0.00141 -0.00018 62 3PZ -0.00326 -0.01650 0.00000 0.00000 0.00000 63 4XX 0.00004 0.00030 0.00000 0.00000 0.00015 64 4YY 0.00000 -0.00026 0.00000 0.00003 0.00000 65 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 4XY 0.00002 -0.00002 0.00000 0.00000 0.00002 67 4XZ 0.00005 0.00016 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00004 0.00000 0.00019 0.00000 70 2S -0.00005 -0.00065 -0.00007 -0.00280 0.00000 71 2PX -0.00008 -0.00150 -0.00017 -0.00393 0.00000 72 2PY -0.00004 -0.00117 -0.00001 -0.00017 0.00000 73 2PZ -0.00013 -0.00385 0.00000 0.00000 0.00000 74 3S -0.00168 -0.00274 -0.00306 -0.01498 0.00000 75 3PX -0.00161 -0.00430 -0.00244 -0.01024 0.00002 76 3PY -0.00062 -0.00369 -0.00018 -0.00040 0.00003 77 3PZ -0.00326 -0.01650 0.00000 0.00000 0.00000 78 4XX 0.00004 0.00030 0.00015 0.00044 0.00000 79 4YY 0.00000 -0.00026 0.00000 0.00013 0.00000 80 4ZZ 0.00000 0.00005 0.00000 0.00013 0.00000 81 4XY 0.00002 -0.00002 0.00002 0.00009 0.00000 82 4XZ 0.00005 0.00016 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00006 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11771 52 7 H 1S 0.00000 0.22295 53 2S -0.00017 0.11364 0.16743 54 8 O 1S 0.00019 0.00000 0.00004 2.07588 55 2S -0.00280 -0.00005 -0.00065 -0.04183 0.50759 56 2PX -0.00393 -0.00008 -0.00150 0.00000 0.00000 57 2PY -0.00017 -0.00004 -0.00117 0.00000 0.00000 58 2PZ 0.00000 -0.00013 -0.00385 0.00000 0.00000 59 3S -0.01498 -0.00168 -0.00274 -0.04088 0.45183 60 3PX -0.01024 -0.00161 -0.00430 0.00000 0.00000 61 3PY -0.00040 -0.00062 -0.00369 0.00000 0.00000 62 3PZ 0.00000 -0.00326 -0.01649 0.00000 0.00000 63 4XX 0.00044 0.00004 0.00030 -0.00060 0.00180 64 4YY 0.00013 0.00000 -0.00026 -0.00043 -0.00413 65 4ZZ 0.00013 0.00000 0.00005 -0.00037 -0.00609 66 4XY 0.00009 0.00002 -0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00005 0.00016 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00006 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00004 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00065 0.00000 0.00000 71 2PX 0.00010 -0.00008 -0.00150 0.00000 0.00000 72 2PY 0.00015 -0.00004 -0.00117 0.00000 0.00000 73 2PZ 0.00000 -0.00013 -0.00385 0.00000 0.00000 74 3S 0.00003 -0.00168 -0.00274 -0.00001 0.00033 75 3PX 0.00083 -0.00161 -0.00430 0.00000 0.00000 76 3PY 0.00141 -0.00062 -0.00369 0.00002 -0.00053 77 3PZ 0.00000 -0.00326 -0.01649 0.00000 0.00000 78 4XX 0.00000 0.00004 0.00030 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00026 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00005 0.00016 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00006 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53296 57 2PY 0.00000 0.65687 58 2PZ 0.00000 0.00000 0.82965 59 3S 0.00000 0.00000 0.00000 0.73390 60 3PX 0.13975 0.00000 0.00000 0.00000 0.14805 61 3PY 0.00000 0.21240 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29964 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01136 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00795 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 0.00000 0.00000 0.00033 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2PY 0.00000 -0.00007 0.00000 -0.00098 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00098 0.00000 0.00578 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00025 76 3PY 0.00000 -0.00578 0.00000 -0.00483 0.00000 77 3PZ 0.00000 0.00000 0.00036 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00026 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 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 61 62 63 64 65 61 3PY 0.27430 62 3PZ 0.00000 0.43487 63 4XX 0.00000 0.00000 0.00093 64 4YY 0.00000 0.00000 -0.00010 0.00287 65 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00055 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 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00053 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00578 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00036 0.00000 0.00000 0.00000 74 3S -0.00483 0.00000 -0.00001 -0.00026 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02485 0.00000 -0.00015 0.00002 0.00003 77 3PZ 0.00000 0.00344 0.00000 0.00000 0.00000 78 4XX -0.00015 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00003 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 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00160 67 4XZ 0.00000 0.00053 68 4YZ 0.00000 0.00000 0.00136 69 9 O 1S 0.00000 0.00000 0.00000 2.07588 70 2S 0.00000 0.00000 0.00000 -0.04183 0.50759 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 -0.04088 0.45183 75 3PX 0.00000 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 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00180 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00413 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00609 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 0.53296 72 2PY 0.00000 0.65687 73 2PZ 0.00000 0.00000 0.82965 74 3S 0.00000 0.00000 0.00000 0.73390 75 3PX 0.13975 0.00000 0.00000 0.00000 0.14805 76 3PY 0.00000 0.21240 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29964 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00146 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01136 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00795 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 0.27430 77 3PZ 0.00000 0.43487 78 4XX 0.00000 0.00000 0.00093 79 4YY 0.00000 0.00000 -0.00010 0.00287 80 4ZZ 0.00000 0.00000 0.00002 -0.00008 0.00055 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 0.00160 82 4XZ 0.00000 0.00053 83 4YZ 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71448 3 2PX 0.64990 4 2PY 0.51480 5 2PZ 0.79118 6 3S 0.47690 7 3PX 0.17827 8 3PY 0.10651 9 3PZ 0.30072 10 4XX 0.00112 11 4YY 0.00065 12 4ZZ 0.01124 13 4XY 0.02357 14 4XZ 0.02148 15 4YZ 0.00914 16 2 C 1S 1.99165 17 2S 0.70982 18 2PX 0.61234 19 2PY 0.76887 20 2PZ 0.64384 21 3S 0.45715 22 3PX 0.11460 23 3PY 0.15777 24 3PZ 0.44781 25 4XX 0.01079 26 4YY 0.01114 27 4ZZ -0.02645 28 4XY 0.01999 29 4XZ 0.00855 30 4YZ 0.00867 31 3 C 1S 1.99165 32 2S 0.70982 33 2PX 0.61234 34 2PY 0.76887 35 2PZ 0.64384 36 3S 0.45715 37 3PX 0.11461 38 3PY 0.15777 39 3PZ 0.44781 40 4XX 0.01079 41 4YY 0.01114 42 4ZZ -0.02645 43 4XY 0.01999 44 4XZ 0.00855 45 4YZ 0.00867 46 4 H 1S 0.53835 47 2S 0.30517 48 5 H 1S 0.53018 49 2S 0.30446 50 6 H 1S 0.53018 51 2S 0.30446 52 7 H 1S 0.53835 53 2S 0.30516 54 8 O 1S 1.99242 55 2S 0.90337 56 2PX 0.80770 57 2PY 0.95086 58 2PZ 1.13705 59 3S 1.00789 60 3PX 0.40737 61 3PY 0.56896 62 3PZ 0.70011 63 4XX 0.01066 64 4YY -0.00019 65 4ZZ -0.01525 66 4XY 0.01066 67 4XZ 0.00434 68 4YZ 0.00337 69 9 O 1S 1.99242 70 2S 0.90337 71 2PX 0.80771 72 2PY 0.95087 73 2PZ 1.13705 74 3S 1.00789 75 3PX 0.40737 76 3PY 0.56896 77 3PZ 0.70011 78 4XX 0.01066 79 4YY -0.00019 80 4ZZ -0.01525 81 4XY 0.01066 82 4XZ 0.00434 83 4YZ 0.00337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663803 -0.055745 -0.055745 0.360183 0.006292 0.006292 2 C -0.055745 4.821786 0.621779 0.005028 0.373819 -0.039771 3 C -0.055745 0.621779 4.821786 0.005027 -0.039771 0.373819 4 H 0.360183 0.005028 0.005027 0.617694 -0.000176 -0.000176 5 H 0.006292 0.373819 -0.039771 -0.000176 0.528732 0.000583 6 H 0.006292 -0.039771 0.373819 -0.000176 0.000583 0.528732 7 H 0.360190 0.005026 0.005027 -0.060973 -0.000177 -0.000177 8 O 0.253337 -0.041507 0.246123 -0.041541 0.002624 -0.037285 9 O 0.253337 0.246123 -0.041507 -0.041542 -0.037285 0.002624 7 8 9 1 C 0.360190 0.253337 0.253337 2 C 0.005026 -0.041507 0.246123 3 C 0.005027 0.246123 -0.041507 4 H -0.060973 -0.041541 -0.041542 5 H -0.000177 0.002624 -0.037285 6 H -0.000177 -0.037285 0.002624 7 H 0.617668 -0.041535 -0.041534 8 O -0.041535 8.188072 -0.038958 9 O -0.041534 -0.038958 8.188072 Mulliken charges: 1 1 C 0.208056 2 C 0.063461 3 C 0.063461 4 H 0.156477 5 H 0.165359 6 H 0.165359 7 H 0.156484 8 O -0.489329 9 O -0.489329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.521018 2 C 0.228820 3 C 0.228820 8 O -0.489329 9 O -0.489329 Electronic spatial extent (au): = 302.7842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4463 Y= 0.0000 Z= 0.0002 Tot= 0.4463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0968 YY= -30.8925 ZZ= -29.3156 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6715 YY= -3.1242 ZZ= -1.5473 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4845 YYY= 0.0000 ZZZ= -0.0001 XYY= 6.8228 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.9345 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3889 YYYY= -158.7116 ZZZZ= -33.6611 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7140 XXZZ= -36.4896 YYZZ= -32.9657 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.753551150020D+02 E-N=-9.757143055454D+02 KE= 2.646226311080D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173573 29.027895 2 O -19.173570 29.027821 3 O -10.295721 15.889690 4 O -10.236861 15.875311 5 O -10.236059 15.888004 6 O -1.090702 2.291533 7 O -1.001364 2.777738 8 O -0.765091 1.739464 9 O -0.646101 1.928391 10 O -0.612114 1.724717 11 O -0.533858 1.302156 12 O -0.501626 1.205451 13 O -0.446894 1.660522 14 O -0.436410 1.807177 15 O -0.388934 2.025642 16 O -0.355692 1.398540 17 O -0.349278 2.521885 18 O -0.340744 2.228455 19 O -0.191948 1.990925 20 V 0.037716 1.664296 21 V 0.102871 1.949318 22 V 0.114104 1.025397 23 V 0.121297 1.633237 24 V 0.146574 1.775540 25 V 0.157999 1.346140 26 V 0.166540 1.065127 27 V 0.179308 2.417444 28 V 0.324578 1.871278 29 V 0.383086 2.390148 30 V 0.480245 1.825377 31 V 0.515428 2.418693 32 V 0.523017 1.950950 33 V 0.536065 2.561779 34 V 0.583667 1.891108 35 V 0.596486 2.523024 36 V 0.622799 2.149588 37 V 0.682994 2.094095 38 V 0.734256 2.125903 39 V 0.813633 2.615664 40 V 0.820134 2.623257 41 V 0.836210 2.754842 42 V 0.874294 2.485257 43 V 0.897449 2.613050 44 V 0.969529 3.534474 45 V 0.990082 2.258331 46 V 1.026806 2.787195 47 V 1.051228 2.597524 48 V 1.069372 3.151538 49 V 1.145087 2.831718 50 V 1.202021 2.594219 51 V 1.361318 3.181202 52 V 1.393027 2.542847 53 V 1.411359 2.499996 54 V 1.450977 2.692113 55 V 1.533457 2.854927 56 V 1.578665 2.692759 57 V 1.673730 2.902083 58 V 1.714223 2.723407 59 V 1.869319 3.334879 60 V 1.906478 3.537072 61 V 1.909137 3.936791 62 V 1.939068 3.434625 63 V 1.994249 3.355225 64 V 2.036450 3.788176 65 V 2.177955 3.729271 66 V 2.178525 3.845478 67 V 2.187008 3.416027 68 V 2.214972 3.410355 69 V 2.345449 3.592797 70 V 2.383876 3.668054 71 V 2.521964 3.762711 72 V 2.528867 4.279147 73 V 2.677299 4.351562 74 V 2.706058 4.250210 75 V 2.731962 4.859912 76 V 2.824477 4.584658 77 V 2.876101 4.581312 78 V 3.087140 4.786149 79 V 3.916064 10.586680 80 V 3.976389 10.873302 81 V 4.135081 10.246049 82 V 4.296571 10.180511 83 V 4.349764 9.998592 Total kinetic energy from orbitals= 2.646226311080D+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 -0.035006042 0.000000156 -0.000005441 2 6 0.019746969 -0.017851850 0.000005637 3 6 0.019747246 0.017850951 -0.000004026 4 1 0.005557137 0.000000868 -0.005679321 5 1 -0.010016113 0.000596553 0.000000660 6 1 -0.010016053 -0.000595985 -0.000001485 7 1 0.005554829 -0.000001145 0.005683090 8 8 0.002216161 0.012544565 0.000003765 9 8 0.002215868 -0.012544113 -0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.035006042 RMS 0.011046789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020402793 RMS 0.006521860 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01061 0.02021 0.02411 0.02642 0.07759 Eigenvalues --- 0.10080 0.11296 0.11670 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33965 0.33965 0.35157 Eigenvalues --- 0.36237 0.37459 0.37459 0.42881 0.44654 Eigenvalues --- 0.53527 RFO step: Lambda=-5.43817355D-03 EMin= 1.06124858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02512061 RMS(Int)= 0.00068391 Iteration 2 RMS(Cart)= 0.00064387 RMS(Int)= 0.00023801 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 -0.00191 0.00000 -0.00553 -0.00553 2.06836 R2 2.07390 -0.00191 0.00000 -0.00554 -0.00554 2.06835 R3 2.75670 -0.01469 0.00000 -0.03880 -0.03866 2.71804 R4 2.75670 -0.01469 0.00000 -0.03880 -0.03866 2.71804 R5 2.54264 -0.02040 0.00000 -0.03626 -0.03643 2.50621 R6 2.01860 0.00731 0.00000 0.01923 0.01923 2.03783 R7 2.65101 -0.01022 0.00000 -0.02243 -0.02249 2.62851 R8 2.01860 0.00731 0.00000 0.01923 0.01923 2.03783 R9 2.65101 -0.01022 0.00000 -0.02243 -0.02249 2.62852 A1 2.03438 -0.00764 0.00000 -0.07559 -0.07557 1.95881 A2 1.89196 0.00104 0.00000 0.01411 0.01353 1.90550 A3 1.89197 0.00103 0.00000 0.01410 0.01352 1.90549 A4 1.89197 0.00103 0.00000 0.01410 0.01352 1.90548 A5 1.89196 0.00104 0.00000 0.01411 0.01354 1.90550 A6 1.85355 0.00460 0.00000 0.02817 0.02794 1.88149 A7 2.38503 -0.00812 0.00000 -0.04563 -0.04556 2.33947 A8 1.93051 0.00236 0.00000 0.00738 0.00725 1.93776 A9 1.96764 0.00576 0.00000 0.03825 0.03831 2.00596 A10 2.38503 -0.00812 0.00000 -0.04563 -0.04556 2.33947 A11 1.93051 0.00236 0.00000 0.00738 0.00725 1.93776 A12 1.96764 0.00576 0.00000 0.03825 0.03832 2.00596 A13 1.85510 -0.00466 0.00000 -0.02146 -0.02122 1.83388 A14 1.85510 -0.00466 0.00000 -0.02146 -0.02122 1.83388 D1 2.02973 0.00408 0.00000 0.03779 0.03813 2.06786 D2 -2.02997 -0.00408 0.00000 -0.03776 -0.03810 -2.06807 D3 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00010 D4 -2.02976 -0.00408 0.00000 -0.03774 -0.03808 -2.06785 D5 2.02993 0.00408 0.00000 0.03780 0.03815 2.06808 D6 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D9 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D10 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00003 D11 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D12 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D13 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D14 -3.14148 0.00000 0.00000 -0.00006 -0.00005 -3.14153 Item Value Threshold Converged? Maximum Force 0.020403 0.000450 NO RMS Force 0.006522 0.000300 NO Maximum Displacement 0.069482 0.001800 NO RMS Displacement 0.025474 0.001200 NO Predicted change in Energy=-2.801648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159903 -0.000004 0.000031 2 6 0 -0.985879 0.663118 0.000017 3 6 0 -0.985884 -0.663109 0.000011 4 1 0 1.770050 0.000012 0.908718 5 1 0 -1.761050 1.412787 0.000031 6 1 0 -1.761060 -1.412773 0.000041 7 1 0 1.770187 -0.000026 -0.908561 8 8 0 0.312456 -1.162165 -0.000019 9 8 0 0.312465 1.162163 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245910 0.000000 3 C 2.245910 1.326227 0.000000 4 H 1.094528 2.976674 2.976685 0.000000 5 H 3.244679 1.078376 2.215903 3.910283 0.000000 6 H 3.244679 2.215904 1.078376 3.910294 2.825561 7 H 1.094525 2.976772 2.976762 1.817279 3.910398 8 O 1.438327 2.239940 1.390950 2.073895 3.306025 9 O 1.438327 1.390950 2.239939 2.073888 2.088606 6 7 8 9 6 H 0.000000 7 H 3.910386 0.000000 8 O 2.088606 2.073884 0.000000 9 O 3.306025 2.073892 2.324328 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 -1.156052 -0.000001 0.000030 2 6 0 0.989733 -0.663113 0.000016 3 6 0 0.989732 0.663114 0.000011 4 1 0 -1.766199 -0.000020 0.908717 5 1 0 1.764907 -1.412779 0.000031 6 1 0 1.764905 1.412781 0.000040 7 1 0 -1.766336 0.000018 -0.908561 8 8 0 -0.308610 1.162164 -0.000020 9 8 0 -0.308609 -1.162164 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8936351 8.5013608 4.4746262 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 177.0007823149 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\dioxole\ex 2_dioxole MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 -0.000001 Ang= 0.00 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=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109879645 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.008779231 -0.000000014 -0.000001291 2 6 0.002453515 0.006071363 -0.000002057 3 6 0.002453728 -0.006071514 0.000002853 4 1 0.003258130 -0.000000843 0.000231737 5 1 -0.002023106 -0.002189674 -0.000000150 6 1 -0.002023183 0.002189744 -0.000000107 7 1 0.003258359 0.000000885 -0.000230683 8 8 0.000700850 0.005550604 -0.000000996 9 8 0.000700937 -0.005550551 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779231 RMS 0.003130232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627835 RMS 0.001559030 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.26D-03 DEPred=-2.80D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9529D-01 Trust test= 1.16D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08603 0.11607 0.11961 0.14045 0.16000 Eigenvalues --- 0.22521 0.24584 0.33155 0.33965 0.34716 Eigenvalues --- 0.36258 0.37459 0.38042 0.42862 0.44623 Eigenvalues --- 0.56896 RFO step: Lambda=-3.95239831D-04 EMin= 1.05615347D-02 Quartic linear search produced a step of 0.22358. Iteration 1 RMS(Cart)= 0.01308601 RMS(Int)= 0.00016175 Iteration 2 RMS(Cart)= 0.00014487 RMS(Int)= 0.00006744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06836 0.00201 -0.00124 0.00812 0.00688 2.07524 R2 2.06835 0.00201 -0.00124 0.00812 0.00688 2.07523 R3 2.71804 -0.00296 -0.00864 -0.00444 -0.01304 2.70500 R4 2.71804 -0.00296 -0.00864 -0.00444 -0.01304 2.70500 R5 2.50621 0.00117 -0.00815 0.00900 0.00080 2.50701 R6 2.03783 -0.00007 0.00430 -0.00330 0.00100 2.03884 R7 2.62851 -0.00138 -0.00503 0.00016 -0.00488 2.62363 R8 2.03783 -0.00007 0.00430 -0.00330 0.00100 2.03884 R9 2.62852 -0.00138 -0.00503 0.00016 -0.00488 2.62363 A1 1.95881 -0.00256 -0.01690 -0.01634 -0.03320 1.92561 A2 1.90550 0.00079 0.00303 0.00593 0.00880 1.91430 A3 1.90549 0.00079 0.00302 0.00595 0.00882 1.91430 A4 1.90548 0.00079 0.00302 0.00596 0.00882 1.91430 A5 1.90550 0.00079 0.00303 0.00594 0.00880 1.91430 A6 1.88149 -0.00052 0.00625 -0.00719 -0.00101 1.88048 A7 2.33947 -0.00245 -0.01019 -0.01320 -0.02337 2.31610 A8 1.93776 -0.00118 0.00162 -0.00567 -0.00408 1.93368 A9 2.00596 0.00363 0.00857 0.01886 0.02745 2.03340 A10 2.33947 -0.00245 -0.01019 -0.01320 -0.02337 2.31610 A11 1.93776 -0.00118 0.00162 -0.00567 -0.00408 1.93368 A12 2.00596 0.00363 0.00857 0.01886 0.02745 2.03340 A13 1.83388 0.00144 -0.00474 0.00926 0.00459 1.83847 A14 1.83388 0.00144 -0.00474 0.00926 0.00459 1.83847 D1 2.06786 0.00108 0.00853 0.00626 0.01489 2.08275 D2 -2.06807 -0.00108 -0.00852 -0.00634 -0.01496 -2.08302 D3 -0.00010 0.00000 0.00001 -0.00004 -0.00004 -0.00014 D4 -2.06785 -0.00108 -0.00851 -0.00630 -0.01492 -2.08277 D5 2.06808 0.00108 0.00853 0.00630 0.01493 2.08300 D6 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00012 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.14159 0.00000 0.00000 -0.00004 -0.00003 3.14155 D9 -3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14159 D10 0.00003 0.00000 0.00002 -0.00010 -0.00007 -0.00004 D11 -0.00010 0.00000 -0.00002 0.00007 0.00005 -0.00005 D12 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D13 0.00005 0.00000 -0.00002 0.00008 0.00007 0.00011 D14 -3.14153 0.00000 -0.00001 0.00003 0.00002 -3.14151 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.033534 0.001800 NO RMS Displacement 0.013098 0.001200 NO Predicted change in Energy=-3.261177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157546 -0.000005 0.000027 2 6 0 -0.984365 0.663329 0.000004 3 6 0 -0.984370 -0.663321 0.000031 4 1 0 1.784765 -0.000013 0.901453 5 1 0 -1.777230 1.395042 0.000010 6 1 0 -1.777241 -1.395028 0.000068 7 1 0 1.784917 0.000000 -0.901288 8 8 0 0.313579 -1.156160 -0.000047 9 8 0 0.313588 1.156158 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242274 0.000000 3 C 2.242274 1.326650 0.000000 4 H 1.098168 2.986757 2.986746 0.000000 5 H 3.249471 1.078907 2.205785 3.930215 0.000000 6 H 3.249471 2.205785 1.078906 3.930197 2.790070 7 H 1.098164 2.986847 2.986858 1.802742 3.930314 8 O 1.431425 2.234994 1.388367 2.076961 3.298502 9 O 1.431425 1.388366 2.234994 2.076965 2.104420 6 7 8 9 6 H 0.000000 7 H 3.930332 0.000000 8 O 2.104421 2.076963 0.000000 9 O 3.298502 2.076959 2.312318 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 -1.153193 0.000000 0.000029 2 6 0 0.988720 -0.663325 0.000006 3 6 0 0.988721 0.663325 0.000033 4 1 0 -1.780412 0.000007 0.901456 5 1 0 1.781588 -1.395036 0.000012 6 1 0 1.781589 1.395035 0.000070 7 1 0 -1.780564 -0.000006 -0.901286 8 8 0 -0.309230 1.156159 -0.000045 9 8 0 -0.309231 -1.156159 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8812274 8.5830142 4.4918516 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 177.3268623843 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\dioxole\ex 2_dioxole MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 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=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110210883 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.001531406 0.000000015 0.000000187 2 6 0.000317671 0.002694423 0.000002776 3 6 0.000317782 -0.002694413 -0.000002354 4 1 0.000262581 0.000000666 0.000497711 5 1 0.000240994 -0.000457745 0.000000612 6 1 0.000240979 0.000457741 -0.000000593 7 1 0.000262611 -0.000000690 -0.000497359 8 8 -0.000055616 0.000039680 0.000001196 9 8 -0.000055597 -0.000039677 -0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694423 RMS 0.000822022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011826 RMS 0.000439917 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 8.3298D-01 2.2176D-01 Trust test= 1.02D+00 RLast= 7.39D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08691 0.11652 0.12009 0.13556 0.16000 Eigenvalues --- 0.22526 0.25287 0.32178 0.33965 0.34729 Eigenvalues --- 0.36247 0.37459 0.38130 0.42842 0.44255 Eigenvalues --- 0.58417 RFO step: Lambda=-1.72048876D-05 EMin= 1.05523843D-02 Quartic linear search produced a step of 0.04706. Iteration 1 RMS(Cart)= 0.00114603 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07524 0.00056 0.00032 0.00150 0.00183 2.07707 R2 2.07523 0.00056 0.00032 0.00150 0.00183 2.07706 R3 2.70500 -0.00015 -0.00061 -0.00064 -0.00125 2.70375 R4 2.70500 -0.00015 -0.00061 -0.00064 -0.00125 2.70375 R5 2.50701 0.00201 0.00004 0.00366 0.00369 2.51070 R6 2.03884 -0.00049 0.00005 -0.00124 -0.00119 2.03765 R7 2.62363 -0.00060 -0.00023 -0.00134 -0.00157 2.62206 R8 2.03884 -0.00049 0.00005 -0.00124 -0.00119 2.03765 R9 2.62363 -0.00060 -0.00023 -0.00134 -0.00157 2.62206 A1 1.92561 0.00008 -0.00156 0.00047 -0.00109 1.92451 A2 1.91430 -0.00022 0.00041 -0.00089 -0.00048 1.91382 A3 1.91430 -0.00022 0.00041 -0.00090 -0.00049 1.91381 A4 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A5 1.91430 -0.00022 0.00041 -0.00089 -0.00048 1.91382 A6 1.88048 0.00082 -0.00005 0.00317 0.00313 1.88360 A7 2.31610 -0.00012 -0.00110 -0.00097 -0.00206 2.31404 A8 1.93368 -0.00011 -0.00019 0.00027 0.00008 1.93376 A9 2.03340 0.00023 0.00129 0.00069 0.00199 2.03539 A10 2.31610 -0.00012 -0.00110 -0.00097 -0.00206 2.31404 A11 1.93368 -0.00011 -0.00019 0.00027 0.00008 1.93376 A12 2.03340 0.00023 0.00129 0.00069 0.00199 2.03539 A13 1.83847 -0.00030 0.00022 -0.00186 -0.00164 1.83683 A14 1.83847 -0.00030 0.00022 -0.00186 -0.00164 1.83683 D1 2.08275 0.00009 0.00070 0.00029 0.00099 2.08374 D2 -2.08302 -0.00009 -0.00070 -0.00028 -0.00098 -2.08401 D3 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D4 -2.08277 -0.00009 -0.00070 -0.00025 -0.00095 -2.08372 D5 2.08300 0.00009 0.00070 0.00032 0.00102 2.08403 D6 0.00012 0.00000 0.00000 0.00004 0.00004 0.00016 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D9 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D10 -0.00004 0.00000 0.00000 0.00009 0.00008 0.00004 D11 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D12 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14151 D13 0.00011 0.00000 0.00000 -0.00006 -0.00005 0.00006 D14 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.003455 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-9.282286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155718 -0.000005 0.000026 2 6 0 -0.983179 0.664307 0.000022 3 6 0 -0.983184 -0.664299 0.000016 4 1 0 1.783976 0.000013 0.901908 5 1 0 -1.777089 1.393955 0.000045 6 1 0 -1.777100 -1.393941 0.000043 7 1 0 1.784142 -0.000027 -0.901734 8 8 0 0.313948 -1.156944 -0.000032 9 8 0 0.313957 1.156941 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239684 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247226 1.078277 2.206059 3.929073 0.000000 6 H 3.247226 2.206059 1.078277 3.929088 2.787896 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235954 1.387534 2.076783 3.298412 9 O 1.430763 1.387534 2.235954 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076774 0.000000 9 O 3.298412 2.076779 2.313885 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975669 8.5706957 4.4927757 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 177.3464213911 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\dioxole\ex 2_dioxole MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218579 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000697100 0.000000015 -0.000000068 2 6 -0.000101936 0.000017220 -0.000002523 3 6 -0.000101916 -0.000017231 0.000002994 4 1 -0.000050238 -0.000000681 0.000032909 5 1 -0.000017544 -0.000048474 -0.000000313 6 1 -0.000017554 0.000048466 0.000000380 7 1 -0.000050116 0.000000688 -0.000032411 8 8 -0.000178919 0.000164743 -0.000001953 9 8 -0.000178876 -0.000164746 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697100 RMS 0.000153733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369851 RMS 0.000103214 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= -7.70D-06 DEPred=-9.28D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 8.3298D-01 2.4899D-02 Trust test= 8.29D-01 RLast= 8.30D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02035 0.02355 0.02606 0.07264 Eigenvalues --- 0.09029 0.11676 0.12032 0.12683 0.16000 Eigenvalues --- 0.22527 0.28215 0.33664 0.33965 0.35203 Eigenvalues --- 0.36252 0.37459 0.37658 0.42843 0.45255 Eigenvalues --- 0.57538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.96933808D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85502 0.14498 Iteration 1 RMS(Cart)= 0.00036405 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 0.00000 -0.00027 0.00027 0.00001 2.07707 R2 2.07706 0.00000 -0.00026 0.00027 0.00000 2.07706 R3 2.70375 0.00013 0.00018 0.00015 0.00034 2.70409 R4 2.70375 0.00013 0.00018 0.00015 0.00034 2.70409 R5 2.51070 -0.00014 -0.00054 0.00037 -0.00017 2.51053 R6 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R7 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R8 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R9 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 A1 1.92451 0.00005 0.00016 0.00067 0.00083 1.92534 A2 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A3 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A4 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A5 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A6 1.88360 -0.00037 -0.00045 -0.00071 -0.00116 1.88244 A7 2.31404 -0.00002 0.00030 -0.00039 -0.00009 2.31395 A8 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A9 2.03539 0.00008 -0.00029 0.00062 0.00033 2.03572 A10 2.31404 -0.00002 0.00030 -0.00039 -0.00009 2.31395 A11 1.93376 -0.00006 -0.00001 -0.00023 -0.00024 1.93352 A12 2.03539 0.00008 -0.00029 0.00062 0.00033 2.03572 A13 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 A14 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 D1 2.08374 -0.00008 -0.00014 -0.00044 -0.00059 2.08315 D2 -2.08401 0.00008 0.00014 0.00038 0.00053 -2.08348 D3 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D4 -2.08372 0.00008 0.00014 0.00042 0.00056 -2.08316 D5 2.08403 -0.00008 -0.00015 -0.00041 -0.00055 2.08347 D6 0.00016 0.00000 -0.00001 0.00001 0.00000 0.00016 D7 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D8 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D9 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D10 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 D11 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00009 D12 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D13 0.00006 0.00000 0.00001 0.00005 0.00006 0.00012 D14 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.425222D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2665 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6538 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6534 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6534 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6537 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9224 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7963 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6192 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5845 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7963 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6191 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2424 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2425 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3893 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4048 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0077 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3882 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4059 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0008 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9994 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9979 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0023 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.007 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9954 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0034 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155718 -0.000005 0.000026 2 6 0 -0.983179 0.664307 0.000022 3 6 0 -0.983184 -0.664299 0.000016 4 1 0 1.783976 0.000013 0.901908 5 1 0 -1.777089 1.393955 0.000045 6 1 0 -1.777100 -1.393941 0.000043 7 1 0 1.784142 -0.000027 -0.901734 8 8 0 0.313948 -1.156944 -0.000032 9 8 0 0.313957 1.156941 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239684 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247226 1.078277 2.206059 3.929073 0.000000 6 H 3.247226 2.206059 1.078277 3.929088 2.787896 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235954 1.387534 2.076783 3.298412 9 O 1.430763 1.387534 2.235954 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076774 0.000000 9 O 3.298412 2.076779 2.313885 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975669 8.5706957 4.4927757 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00000 0.00035 0.04858 -0.00047 0.00000 3 2PX 0.00000 0.00028 0.00103 0.00018 0.00000 4 2PY 0.00042 0.00000 0.00000 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00002 -0.00279 -0.01331 0.00274 0.00000 7 3PX -0.00001 -0.00082 -0.00030 0.00180 0.00000 8 3PY -0.00121 0.00001 0.00000 0.00000 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00000 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY 0.00020 0.00000 0.00000 0.00000 -0.00004 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 -0.00001 -0.00001 -0.00009 0.70179 0.70216 17 2S -0.00017 0.00023 -0.00033 0.03424 0.03498 18 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 19 2PY 0.00008 -0.00014 -0.00016 -0.00045 0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00180 -0.00122 0.00051 -0.00463 -0.01152 22 3PX -0.00166 0.00045 -0.00113 0.00008 -0.00015 23 3PY -0.00012 0.00053 0.00081 0.00019 -0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 28 4XY -0.00004 0.00011 -0.00002 0.00002 -0.00003 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 0.00001 -0.00001 -0.00009 0.70182 -0.70213 32 2S 0.00018 0.00023 -0.00033 0.03424 -0.03498 33 2PX -0.00030 -0.00019 -0.00005 -0.00077 0.00079 34 2PY 0.00008 0.00014 0.00016 0.00045 0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00182 -0.00119 0.00051 -0.00463 0.01152 37 3PX 0.00167 0.00042 -0.00113 0.00008 0.00015 38 3PY -0.00013 -0.00053 -0.00081 -0.00019 -0.00287 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 43 4XY -0.00004 -0.00011 0.00002 -0.00002 -0.00003 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 0.00016 -0.00014 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00262 0.00011 0.00000 48 5 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00029 0.00012 0.00067 0.00120 0.00119 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00029 0.00013 0.00067 0.00120 -0.00119 52 7 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00262 0.00011 0.00000 54 8 O 1S 0.70809 0.69578 -0.00006 0.00005 0.00005 55 2S 0.01834 0.01813 0.00004 0.00046 -0.00009 56 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 57 2PY -0.00066 -0.00062 -0.00001 -0.00007 -0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00948 0.00886 0.00105 -0.00194 -0.00059 60 3PX 0.00026 0.00013 -0.00057 -0.00030 0.00082 61 3PY -0.00025 -0.00033 0.00053 0.00107 -0.00015 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00585 -0.00574 -0.00021 -0.00018 0.00054 64 4YY -0.00585 -0.00579 -0.00053 0.00014 0.00014 65 4ZZ -0.00583 -0.00567 0.00013 0.00045 -0.00019 66 4XY -0.00002 -0.00001 -0.00025 0.00011 -0.00030 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 -0.69576 0.70810 -0.00006 0.00005 -0.00005 70 2S -0.01802 0.01845 0.00004 0.00046 0.00009 71 2PX -0.00022 0.00019 0.00010 -0.00004 -0.00002 72 2PY -0.00065 0.00063 0.00001 0.00007 -0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00932 0.00902 0.00105 -0.00194 0.00059 75 3PX -0.00025 0.00014 -0.00057 -0.00030 -0.00082 76 3PY -0.00024 0.00033 -0.00053 -0.00107 -0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00575 -0.00584 -0.00021 -0.00018 -0.00054 79 4YY 0.00575 -0.00590 -0.00053 0.00014 -0.00014 80 4ZZ 0.00573 -0.00577 0.00013 0.00045 0.00019 81 4XY -0.00002 0.00001 0.00025 -0.00011 -0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 2 2S 0.15775 0.00000 -0.24027 0.26763 0.00000 3 2PX 0.08487 0.00000 0.00735 -0.08856 0.00000 4 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 5 2PZ -0.00001 0.00000 0.00001 0.00001 0.00000 6 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 7 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 8 3PY 0.00000 0.00550 0.00000 0.00000 -0.05692 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 11 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 12 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 13 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 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 -0.05906 0.04458 -0.13111 -0.06931 0.09835 17 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 18 2PX -0.07578 0.07513 0.00200 0.11804 -0.00034 19 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 20 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 21 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 22 3PX 0.00570 -0.03776 0.01181 0.03340 -0.02000 23 3PY -0.00249 0.02816 0.00845 0.02820 0.03958 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 26 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 27 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 28 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 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 -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 32 2S 0.10914 0.08548 0.26362 0.14010 0.20416 33 2PX -0.07578 -0.07513 0.00200 0.11804 0.00034 34 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14817 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 37 3PX 0.00570 0.03776 0.01181 0.03340 0.02000 38 3PY 0.00249 0.02816 -0.00845 -0.02820 0.03958 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 41 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 42 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 43 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 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 0.02442 0.00000 -0.07311 0.11670 0.00000 47 2S 0.00031 0.00000 -0.01480 0.03478 0.00000 48 5 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12714 49 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 50 6 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 51 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 52 7 H 1S 0.02442 0.00000 -0.07312 0.11670 0.00000 53 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 54 8 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 55 2S 0.28333 0.33490 -0.04852 -0.16608 -0.06524 56 2PX 0.02428 0.03386 0.15755 -0.11115 0.25563 57 2PY -0.08796 -0.06286 0.03191 -0.08965 0.05696 58 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 59 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08187 60 3PX 0.00830 0.02405 0.07440 -0.04170 0.12167 61 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 64 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 65 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 66 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 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 -0.13064 0.15224 0.02008 0.07014 -0.02769 70 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 71 2PX 0.02428 -0.03386 0.15755 -0.11115 -0.25563 72 2PY 0.08796 -0.06286 -0.03191 0.08965 0.05696 73 2PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 74 3S 0.28482 -0.35730 -0.04868 -0.20787 0.08187 75 3PX 0.00830 -0.02405 0.07440 -0.04170 -0.12167 76 3PY 0.05353 -0.03885 -0.01258 0.05194 0.02364 77 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 79 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 80 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 81 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S 0.01431 -0.00001 0.00000 0.02873 0.04144 2 2S -0.03082 0.00001 0.00000 -0.05868 -0.10330 3 2PX 0.21682 0.00000 0.00000 0.31059 -0.17988 4 2PY 0.00000 -0.00001 -0.21092 0.00000 0.00000 5 2PZ 0.00000 0.38405 -0.00001 0.00001 0.00003 6 3S -0.05117 0.00002 0.00000 -0.07979 -0.11382 7 3PX 0.07203 0.00001 0.00000 0.11733 -0.07704 8 3PY 0.00000 0.00000 -0.09707 0.00000 0.00000 9 3PZ 0.00000 0.16583 0.00000 0.00000 0.00001 10 4XX 0.01445 0.00000 0.00000 -0.01266 -0.01269 11 4YY 0.00207 0.00000 0.00000 0.03559 0.01049 12 4ZZ -0.01291 0.00000 0.00000 -0.02311 0.00488 13 4XY 0.00000 0.00000 -0.00977 0.00000 0.00000 14 4XZ 0.00000 -0.00664 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01161 0.00000 -0.04072 0.00695 -0.01453 17 2S -0.02393 0.00000 0.08205 -0.01998 0.03141 18 2PX -0.16069 -0.00003 0.24596 0.22687 0.00465 19 2PY 0.22568 -0.00003 -0.07649 0.03415 0.31551 20 2PZ 0.00000 0.10490 0.00002 0.00003 0.00000 21 3S -0.05559 0.00000 0.12845 -0.01810 0.05112 22 3PX -0.04426 -0.00001 0.07003 0.08007 0.01058 23 3PY 0.06723 -0.00001 -0.00400 0.01268 0.07107 24 3PZ 0.00000 0.04913 0.00001 0.00001 0.00000 25 4XX 0.00029 0.00000 -0.00724 -0.00316 -0.02071 26 4YY -0.00339 0.00000 0.00513 0.00249 0.00862 27 4ZZ 0.00006 0.00000 -0.00091 0.00318 0.00143 28 4XY -0.00466 0.00000 -0.03014 -0.00828 0.01074 29 4XZ 0.00000 -0.01004 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00212 0.00000 0.00000 0.00000 31 3 C 1S 0.01161 0.00000 0.04072 0.00695 -0.01453 32 2S -0.02393 0.00000 -0.08205 -0.01998 0.03141 33 2PX -0.16069 -0.00003 -0.24596 0.22687 0.00465 34 2PY -0.22568 0.00002 -0.07649 -0.03415 -0.31551 35 2PZ 0.00000 0.10490 -0.00001 0.00003 0.00001 36 3S -0.05559 -0.00001 -0.12845 -0.01810 0.05112 37 3PX -0.04426 -0.00001 -0.07003 0.08007 0.01058 38 3PY -0.06723 0.00001 -0.00400 -0.01268 -0.07107 39 3PZ 0.00000 0.04913 0.00000 0.00001 0.00001 40 4XX 0.00029 0.00000 0.00724 -0.00316 -0.02071 41 4YY -0.00339 0.00000 -0.00513 0.00249 0.00862 42 4ZZ 0.00006 0.00000 0.00091 0.00318 0.00143 43 4XY 0.00466 0.00000 -0.03014 0.00828 -0.01074 44 4XZ 0.00000 -0.01004 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00212 0.00000 0.00000 0.00000 46 4 H 1S -0.07211 0.15946 0.00000 -0.14185 0.01270 47 2S -0.04623 0.09592 0.00000 -0.10037 0.03113 48 5 H 1S -0.14338 0.00000 0.19665 0.07944 -0.13242 49 2S -0.08817 0.00000 0.15674 0.06494 -0.13895 50 6 H 1S -0.14338 0.00000 -0.19665 0.07944 -0.13242 51 2S -0.08817 0.00000 -0.15674 0.06494 -0.13895 52 7 H 1S -0.07213 -0.15943 0.00000 -0.14189 0.01269 53 2S -0.04623 -0.09590 0.00000 -0.10040 0.03113 54 8 O 1S 0.03053 0.00000 -0.01638 -0.02823 -0.04715 55 2S -0.07044 -0.00001 0.03639 0.06155 0.09317 56 2PX 0.00476 0.00003 0.25690 -0.28533 -0.10994 57 2PY -0.20523 0.00001 0.02777 -0.02864 0.26738 58 2PZ 0.00000 0.23594 -0.00002 0.00003 0.00002 59 3S -0.09882 -0.00002 0.08085 0.12646 0.22051 60 3PX 0.01055 0.00002 0.13108 -0.15473 -0.07546 61 3PY -0.12104 0.00001 0.00649 -0.01218 0.16403 62 3PZ 0.00000 0.13760 -0.00001 0.00002 0.00001 63 4XX -0.01190 0.00000 -0.00342 -0.01040 -0.00072 64 4YY 0.01811 0.00000 -0.00180 0.00259 -0.01983 65 4ZZ -0.00432 0.00000 -0.00159 -0.00150 -0.00121 66 4XY -0.01100 0.00000 -0.01129 0.01136 -0.00003 67 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.01718 0.00000 0.00000 0.00000 69 9 O 1S 0.03053 0.00000 0.01638 -0.02823 -0.04715 70 2S -0.07044 -0.00001 -0.03639 0.06155 0.09317 71 2PX 0.00476 0.00003 -0.25690 -0.28533 -0.10994 72 2PY 0.20523 -0.00002 0.02777 0.02864 -0.26738 73 2PZ 0.00001 0.23594 0.00001 0.00002 -0.00002 74 3S -0.09882 -0.00002 -0.08085 0.12646 0.22051 75 3PX 0.01055 0.00001 -0.13108 -0.15473 -0.07546 76 3PY 0.12104 -0.00001 0.00649 0.01218 -0.16403 77 3PZ 0.00000 0.13760 0.00001 0.00001 -0.00001 78 4XX -0.01190 0.00000 0.00342 -0.01040 -0.00072 79 4YY 0.01811 0.00000 0.00180 0.00259 -0.01983 80 4ZZ -0.00432 0.00000 0.00159 -0.00150 -0.00121 81 4XY 0.01100 0.00000 -0.01129 -0.01136 0.00003 82 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.01718 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 0.04242 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY -0.19240 -0.00002 -0.00011 0.00000 0.00005 5 2PZ -0.00003 0.28289 0.00000 -0.08912 0.00000 6 3S 0.00000 0.00001 0.00001 0.00000 -0.00002 7 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 8 3PY -0.00872 0.00000 0.00000 0.00000 0.00009 9 3PZ -0.00001 0.06792 0.00000 0.03626 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 13 4XY -0.02625 0.00000 -0.00001 0.00000 0.00000 14 4XZ 0.00000 -0.03092 0.00000 0.02569 0.00000 15 4YZ -0.00002 0.00000 0.02728 0.00000 0.01826 16 2 C 1S -0.03267 0.00000 -0.00002 0.00000 0.00000 17 2S 0.07562 0.00000 0.00004 0.00000 0.00000 18 2PX -0.09197 0.00003 -0.00004 0.00001 -0.00002 19 2PY -0.00251 0.00001 -0.00001 0.00000 0.00000 20 2PZ 0.00009 -0.27475 -0.12441 -0.31038 0.44562 21 3S 0.11501 0.00000 0.00007 0.00000 0.00005 22 3PX 0.02587 0.00002 0.00003 0.00001 -0.00004 23 3PY 0.05684 0.00001 0.00003 0.00000 0.00000 24 3PZ 0.00007 -0.16204 -0.09336 -0.22912 0.62704 25 4XX 0.01293 0.00000 0.00001 0.00000 0.00000 26 4YY -0.01293 0.00000 -0.00001 0.00000 0.00000 27 4ZZ -0.00305 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00437 0.00000 -0.00001 0.00000 0.00000 29 4XZ -0.00001 0.00889 0.01461 -0.01537 0.00794 30 4YZ -0.00001 -0.00820 0.01031 -0.02022 -0.02422 31 3 C 1S 0.03267 0.00000 0.00002 0.00000 0.00000 32 2S -0.07562 -0.00001 -0.00005 0.00001 0.00000 33 2PX 0.09197 0.00003 0.00004 0.00001 0.00000 34 2PY -0.00251 -0.00001 0.00001 -0.00001 0.00001 35 2PZ -0.00005 -0.27475 0.12441 -0.31038 -0.44562 36 3S -0.11501 -0.00001 -0.00008 0.00000 0.00001 37 3PX -0.02587 0.00001 -0.00003 0.00002 0.00000 38 3PY 0.05684 0.00000 0.00004 0.00000 0.00002 39 3PZ -0.00005 -0.16204 0.09336 -0.22912 -0.62704 40 4XX -0.01293 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.01293 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00305 0.00000 0.00000 0.00000 0.00000 43 4XY -0.00437 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00889 -0.01461 -0.01537 -0.00794 45 4YZ -0.00001 0.00820 0.01031 0.02022 -0.02422 46 4 H 1S -0.00001 0.17284 0.00000 -0.10771 0.00000 47 2S -0.00001 0.18292 0.00000 -0.18024 0.00001 48 5 H 1S -0.00080 0.00001 0.00001 0.00000 0.00000 49 2S -0.02063 0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00080 0.00000 0.00000 0.00000 0.00000 51 2S 0.02063 0.00000 0.00001 -0.00001 -0.00001 52 7 H 1S 0.00001 -0.17284 0.00000 0.10770 0.00000 53 2S 0.00001 -0.18292 0.00000 0.18019 0.00001 54 8 O 1S -0.04068 -0.00001 -0.00002 0.00000 0.00001 55 2S 0.08409 0.00001 0.00004 0.00000 -0.00001 56 2PX -0.07173 -0.00001 -0.00003 -0.00001 0.00000 57 2PY 0.43680 0.00003 0.00028 0.00000 0.00002 58 2PZ -0.00026 -0.20909 0.44192 0.34780 0.18778 59 3S 0.14317 0.00002 0.00006 0.00002 -0.00010 60 3PX -0.05501 -0.00001 -0.00002 -0.00001 0.00000 61 3PY 0.29133 0.00002 0.00019 -0.00001 0.00003 62 3PZ -0.00018 -0.13858 0.31024 0.28646 0.21681 63 4XX -0.00003 0.00000 0.00000 0.00000 0.00001 64 4YY -0.02165 0.00000 -0.00001 0.00000 0.00000 65 4ZZ 0.00320 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00889 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 -0.01502 0.00770 -0.00101 -0.01699 68 4YZ 0.00001 0.00749 -0.01802 -0.00824 -0.00536 69 9 O 1S 0.04068 0.00000 0.00002 0.00000 0.00000 70 2S -0.08409 0.00000 -0.00005 0.00000 0.00001 71 2PX 0.07173 0.00000 0.00005 -0.00002 -0.00002 72 2PY 0.43680 0.00004 0.00031 -0.00001 0.00002 73 2PZ 0.00031 -0.20909 -0.44192 0.34780 -0.18778 74 3S -0.14317 0.00000 -0.00008 -0.00001 0.00005 75 3PX 0.05501 0.00000 0.00004 -0.00002 -0.00003 76 3PY 0.29133 0.00003 0.00021 -0.00001 0.00002 77 3PZ 0.00022 -0.13858 -0.31024 0.28646 -0.21681 78 4XX 0.00003 0.00000 0.00000 0.00000 -0.00001 79 4YY 0.02165 0.00000 0.00002 0.00000 0.00000 80 4ZZ -0.00320 0.00000 -0.00001 0.00000 0.00000 81 4XY 0.00889 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00001 -0.01502 -0.00770 -0.00101 0.01699 83 4YZ 0.00001 -0.00749 -0.01802 0.00824 -0.00536 21 22 23 24 25 V V V V V Eigenvalues -- 0.11206 0.11862 0.12951 0.14385 0.16597 1 1 C 1S 0.00000 -0.11020 -0.02665 -0.04138 0.00000 2 2S 0.00000 0.18622 0.02685 0.05836 0.00000 3 2PX 0.00000 -0.25432 -0.18562 0.17354 0.00000 4 2PY 0.38434 0.00000 0.00000 0.00000 -0.26061 5 2PZ 0.00001 0.00002 0.00002 -0.00006 -0.00025 6 3S 0.00000 1.66278 0.58788 0.36972 0.00000 7 3PX 0.00000 -0.72772 -0.55367 0.55473 0.00000 8 3PY 0.96234 0.00000 0.00000 0.00000 -0.65639 9 3PZ 0.00003 0.00005 0.00004 -0.00015 -0.00065 10 4XX 0.00000 -0.00775 -0.00079 -0.01947 0.00000 11 4YY 0.00000 -0.00516 0.01014 0.00408 0.00000 12 4ZZ 0.00000 -0.01636 -0.01213 0.00894 0.00000 13 4XY -0.03309 0.00000 0.00000 0.00000 0.01290 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.06164 -0.02095 0.00419 -0.06844 0.07852 17 2S -0.14214 0.07111 0.01593 0.08767 -0.15257 18 2PX 0.06970 0.08908 -0.29624 -0.07246 -0.19409 19 2PY 0.12655 -0.06954 0.09444 -0.16319 0.03558 20 2PZ -0.00002 0.00002 -0.00001 -0.00003 0.00001 21 3S -0.33864 0.28496 -0.37474 1.19910 -0.96291 22 3PX -0.18113 0.27844 -0.63543 -0.26670 -0.98605 23 3PY 0.54558 -0.13717 0.18601 -0.61043 0.28326 24 3PZ -0.00005 0.00003 -0.00004 -0.00006 0.00000 25 4XX 0.01727 -0.00084 -0.01413 -0.02348 0.00782 26 4YY -0.00145 0.00192 0.01208 0.00873 0.01857 27 4ZZ -0.00433 -0.00031 0.00444 0.01036 -0.00223 28 4XY -0.00379 0.01047 -0.03207 -0.01276 0.01582 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 -0.06164 -0.02095 0.00419 -0.06844 -0.07852 32 2S 0.14214 0.07111 0.01593 0.08767 0.15257 33 2PX -0.06970 0.08908 -0.29624 -0.07246 0.19409 34 2PY 0.12655 0.06954 -0.09444 0.16319 0.03558 35 2PZ 0.00003 0.00001 0.00000 0.00000 -0.00001 36 3S 0.33864 0.28496 -0.37474 1.19910 0.96291 37 3PX 0.18113 0.27844 -0.63543 -0.26670 0.98605 38 3PY 0.54558 0.13717 -0.18601 0.61043 0.28326 39 3PZ 0.00005 0.00001 -0.00001 0.00001 0.00001 40 4XX -0.01727 -0.00084 -0.01413 -0.02348 -0.00782 41 4YY 0.00145 0.00192 0.01208 0.00873 -0.01857 42 4ZZ 0.00433 -0.00031 0.00444 0.01036 0.00223 43 4XY -0.00379 -0.01047 0.03207 0.01276 0.01582 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 -0.05129 -0.04982 -0.02285 0.00003 47 2S -0.00001 -1.25471 -0.63706 0.08959 0.00074 48 5 H 1S 0.08580 -0.03932 0.07323 -0.01733 0.01740 49 2S 0.85898 -0.59590 1.03534 -0.82203 1.46476 50 6 H 1S -0.08580 -0.03932 0.07323 -0.01733 -0.01740 51 2S -0.85898 -0.59590 1.03534 -0.82203 -1.46476 52 7 H 1S 0.00000 -0.05130 -0.04982 -0.02286 -0.00003 53 2S 0.00001 -1.25477 -0.63708 0.08932 -0.00074 54 8 O 1S 0.07357 -0.00818 0.02529 0.07649 -0.03832 55 2S -0.12377 0.02988 -0.05127 -0.09623 0.01262 56 2PX 0.05793 0.05368 -0.16469 -0.16696 -0.15513 57 2PY 0.12562 -0.02163 0.04759 0.13341 -0.02395 58 2PZ -0.00003 0.00000 -0.00001 0.00000 0.00006 59 3S -0.77940 0.10006 -0.26720 -1.02715 0.70190 60 3PX 0.13814 0.14199 -0.22140 -0.36144 -0.15157 61 3PY 0.21006 -0.09108 0.08379 0.29405 -0.20013 62 3PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00013 63 4XX 0.04138 0.01846 0.01001 0.02578 -0.02285 64 4YY 0.00570 0.00506 0.00521 0.01964 -0.02107 65 4ZZ 0.01923 -0.00621 -0.00046 0.04115 -0.02283 66 4XY -0.00324 0.00446 -0.00482 0.01221 -0.00611 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 -0.07357 -0.00818 0.02529 0.07649 0.03832 70 2S 0.12377 0.02988 -0.05127 -0.09623 -0.01262 71 2PX -0.05793 0.05368 -0.16469 -0.16696 0.15513 72 2PY 0.12562 0.02163 -0.04759 -0.13341 -0.02395 73 2PZ 0.00004 -0.00001 -0.00001 0.00000 0.00003 74 3S 0.77940 0.10006 -0.26720 -1.02715 -0.70190 75 3PX -0.13815 0.14199 -0.22140 -0.36144 0.15157 76 3PY 0.21006 0.09108 -0.08379 -0.29405 -0.20013 77 3PZ 0.00006 -0.00001 -0.00001 -0.00001 0.00006 78 4XX -0.04138 0.01846 0.01001 0.02578 0.02285 79 4YY -0.00570 0.00506 0.00521 0.01964 0.02107 80 4ZZ -0.01923 -0.00621 -0.00046 0.04115 0.02283 81 4XY -0.00324 -0.00446 0.00482 -0.01221 -0.00611 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 27 28 29 30 V V V V V Eigenvalues -- 0.16702 0.19003 0.32781 0.39142 0.48386 1 1 C 1S 0.00002 -0.13647 0.00000 0.00000 0.00211 2 2S -0.00003 0.22886 0.00000 0.00000 -0.33456 3 2PX -0.00009 0.27813 0.00000 0.00000 -0.50360 4 2PY 0.00014 0.00000 -0.05631 0.43900 0.00000 5 2PZ -0.50837 -0.00010 0.00000 0.00000 0.00004 6 3S -0.00029 1.73380 0.00000 0.00000 0.92956 7 3PX -0.00030 0.98082 0.00000 0.00000 1.29674 8 3PY 0.00036 0.00000 -0.96999 -0.42998 0.00000 9 3PZ -1.30617 -0.00026 -0.00003 -0.00001 -0.00010 10 4XX 0.00000 -0.00684 0.00000 0.00000 -0.03445 11 4YY 0.00000 -0.03489 0.00000 0.00000 0.04247 12 4ZZ 0.00000 0.03575 0.00000 0.00000 0.00579 13 4XY -0.00001 0.00000 0.01203 -0.02725 0.00000 14 4XZ -0.01203 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00004 0.04050 -0.00622 -0.11510 -0.01392 17 2S 0.00008 -0.09652 -0.00897 0.08847 -0.27934 18 2PX 0.00009 0.04765 0.18394 -0.26052 -0.28687 19 2PY -0.00002 0.14428 0.16507 0.14671 -0.33747 20 2PZ -0.00720 0.00000 0.00002 -0.00002 -0.00001 21 3S 0.00040 -0.48237 1.31701 3.33527 0.14121 22 3PX 0.00046 0.08440 1.02736 -1.46061 0.41905 23 3PY -0.00009 0.16393 1.89906 2.35360 0.45221 24 3PZ 0.00777 0.00001 0.00008 -0.00010 0.00000 25 4XX 0.00000 -0.00101 0.01607 0.00145 -0.02854 26 4YY -0.00001 0.00266 -0.01364 -0.03279 -0.08176 27 4ZZ 0.00000 -0.00027 -0.01125 0.01564 0.03106 28 4XY -0.00001 0.01680 -0.00552 0.00233 -0.00631 29 4XZ 0.00196 0.00000 0.00000 0.00000 -0.00001 30 4YZ -0.00791 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00004 0.04050 0.00622 0.11510 -0.01392 32 2S -0.00007 -0.09652 0.00897 -0.08847 -0.27934 33 2PX -0.00010 0.04765 -0.18394 0.26052 -0.28687 34 2PY -0.00002 -0.14428 0.16507 0.14671 0.33747 35 2PZ -0.00720 -0.00001 -0.00001 0.00002 0.00000 36 3S -0.00051 -0.48237 -1.31701 -3.33527 0.14121 37 3PX -0.00048 0.08440 -1.02736 1.46061 0.41905 38 3PY -0.00019 -0.16393 1.89906 2.35360 -0.45221 39 3PZ 0.00777 -0.00001 -0.00007 0.00005 0.00000 40 4XX 0.00000 -0.00101 -0.01607 -0.00145 -0.02854 41 4YY 0.00001 0.00266 0.01364 0.03279 -0.08176 42 4ZZ 0.00000 -0.00027 0.01125 -0.01564 0.03106 43 4XY -0.00001 -0.01680 -0.00552 0.00233 0.00631 44 4XZ 0.00196 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00791 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.06127 0.04668 0.00000 0.00000 0.06116 47 2S 1.52491 -0.25531 0.00001 0.00001 0.10313 48 5 H 1S 0.00000 -0.04552 0.06555 -0.12629 -0.17685 49 2S -0.00064 0.37126 0.16094 1.24793 0.00251 50 6 H 1S 0.00001 -0.04552 -0.06555 0.12629 -0.17685 51 2S 0.00076 0.37126 -0.16094 -1.24793 0.00251 52 7 H 1S -0.06127 0.04668 0.00000 0.00000 0.06116 53 2S -1.52483 -0.25570 -0.00001 -0.00001 0.10314 54 8 O 1S 0.00001 0.04058 0.02775 -0.03966 0.01682 55 2S 0.00001 -0.04601 -0.05516 0.02170 0.01980 56 2PX 0.00006 0.22385 -0.27015 0.21532 -0.11641 57 2PY -0.00003 0.25019 -0.07831 0.00385 -0.05055 58 2PZ 0.09894 0.00002 0.00001 -0.00001 0.00001 59 3S -0.00018 -0.60865 -0.39223 0.99289 -0.45616 60 3PX 0.00007 0.40095 -0.71795 0.36378 0.05417 61 3PY 0.00001 0.51214 -0.17476 -0.36770 0.36217 62 3PZ 0.20780 0.00003 0.00001 0.00002 0.00000 63 4XX 0.00001 0.00126 -0.00479 -0.00993 0.04869 64 4YY 0.00001 0.01699 0.01610 0.00424 -0.05862 65 4ZZ 0.00000 0.02658 0.00455 -0.03780 0.05244 66 4XY 0.00000 0.00972 0.02512 0.04224 -0.04242 67 4XZ 0.00487 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.01230 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.00003 0.04058 -0.02775 0.03966 0.01682 70 2S 0.00002 -0.04601 0.05516 -0.02170 0.01980 71 2PX -0.00009 0.22385 0.27015 -0.21532 -0.11641 72 2PY 0.00005 -0.25019 -0.07831 0.00385 0.05055 73 2PZ 0.09894 0.00001 0.00000 0.00000 0.00002 74 3S 0.00051 -0.60865 0.39223 -0.99289 -0.45616 75 3PX -0.00009 0.40095 0.71795 -0.36378 0.05417 76 3PY 0.00019 -0.51214 -0.17476 -0.36770 -0.36217 77 3PZ 0.20780 0.00001 0.00001 -0.00003 -0.00001 78 4XX -0.00001 0.00126 0.00479 0.00993 0.04869 79 4YY -0.00001 0.01699 -0.01610 -0.00424 -0.05862 80 4ZZ -0.00002 0.02658 -0.00455 0.03780 0.05244 81 4XY 0.00000 -0.00972 0.02512 0.04224 0.04242 82 4XZ 0.00487 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.01230 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.51811 0.52615 0.54661 0.58589 0.60587 1 1 C 1S 0.00001 0.02980 0.00000 0.00852 0.00000 2 2S -0.00015 -0.33409 0.00000 0.00766 0.00000 3 2PX -0.00024 -0.68987 0.00000 0.14495 0.00000 4 2PY 0.00000 0.00000 -0.85091 0.00000 -0.11334 5 2PZ 0.25391 -0.00002 -0.00003 -0.00005 -0.00004 6 3S 0.00026 0.58422 0.00000 -0.04859 0.00000 7 3PX 0.00052 1.42832 0.00000 -0.86589 0.00000 8 3PY 0.00001 0.00000 1.47144 0.00000 0.20131 9 3PZ -0.63400 0.00010 0.00004 0.00020 0.00010 10 4XX -0.00001 -0.00361 0.00000 0.04432 0.00000 11 4YY 0.00001 0.04077 0.00000 0.01871 0.00000 12 4ZZ 0.00001 0.01484 0.00000 -0.05075 0.00000 13 4XY 0.00000 0.00000 0.07921 0.00000 -0.02711 14 4XZ -0.04944 0.00002 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 16 2 C 1S 0.00001 0.03743 -0.06397 -0.02173 -0.04355 17 2S 0.00003 -0.01307 0.12264 -0.64525 -0.27356 18 2PX 0.00008 0.27885 -0.15212 0.21950 0.50906 19 2PY 0.00010 0.28111 0.10022 0.05707 0.48701 20 2PZ 0.64977 -0.00025 0.00005 0.00005 0.00005 21 3S 0.00005 0.25930 1.52258 1.14462 1.36677 22 3PX -0.00007 -0.22685 -0.33898 -0.54951 -1.35334 23 3PY -0.00020 -0.57491 1.18629 -0.21446 -0.03197 24 3PZ -0.60703 0.00022 -0.00010 -0.00007 -0.00012 25 4XX 0.00003 0.05045 -0.02683 -0.04738 0.04953 26 4YY 0.00001 0.00981 -0.01650 -0.07314 -0.11094 27 4ZZ -0.00001 -0.01351 0.02538 0.01066 0.01520 28 4XY 0.00001 0.02726 0.02276 0.10781 0.01416 29 4XZ -0.01339 0.00001 0.00000 0.00000 0.00000 30 4YZ 0.03443 -0.00001 0.00000 0.00001 0.00001 31 3 C 1S 0.00001 0.03743 0.06397 -0.02173 0.04355 32 2S 0.00003 -0.01307 -0.12264 -0.64525 0.27356 33 2PX 0.00008 0.27885 0.15212 0.21950 -0.50906 34 2PY -0.00011 -0.28111 0.10022 -0.05707 0.48701 35 2PZ 0.64977 -0.00024 -0.00003 0.00008 -0.00001 36 3S 0.00003 0.25930 -1.52258 1.14463 -1.36677 37 3PX -0.00005 -0.22685 0.33898 -0.54951 1.35334 38 3PY 0.00022 0.57491 1.18629 0.21446 -0.03197 39 3PZ -0.60703 0.00022 0.00007 -0.00009 0.00005 40 4XX 0.00002 0.05045 0.02683 -0.04738 -0.04953 41 4YY 0.00001 0.00981 0.01650 -0.07314 0.11094 42 4ZZ -0.00001 -0.01351 -0.02538 0.01066 -0.01520 43 4XY -0.00001 -0.02726 0.02276 -0.10781 0.01416 44 4XZ -0.01339 0.00001 0.00000 0.00000 0.00000 45 4YZ -0.03443 0.00001 0.00000 -0.00001 0.00000 46 4 H 1S 0.17323 0.13848 0.00000 -0.19412 -0.00002 47 2S 0.13225 0.16777 0.00000 -0.18733 -0.00002 48 5 H 1S 0.00007 0.13421 -0.15250 -0.41895 -0.23086 49 2S -0.00008 -0.23988 0.59227 0.25966 0.34407 50 6 H 1S 0.00006 0.13421 0.15250 -0.41895 0.23086 51 2S -0.00009 -0.23988 -0.59227 0.25966 -0.34407 52 7 H 1S -0.17310 0.13863 0.00000 -0.19401 0.00002 53 2S -0.13210 0.16787 0.00000 -0.18730 0.00002 54 8 O 1S 0.00000 -0.00478 -0.01084 0.01216 -0.00691 55 2S 0.00009 0.26281 0.11748 -0.03049 0.01566 56 2PX 0.00002 0.04610 0.02697 0.08811 -0.15698 57 2PY -0.00009 -0.26831 -0.28196 -0.22087 0.12525 58 2PZ 0.12387 -0.00003 0.00000 -0.00001 -0.00001 59 3S -0.00037 -1.01994 -0.45554 -0.31782 0.65991 60 3PX -0.00002 -0.09938 0.29626 -0.26162 0.30195 61 3PY 0.00011 0.27605 0.02070 0.10960 -0.15537 62 3PZ 0.15940 -0.00006 -0.00002 -0.00002 0.00000 63 4XX 0.00000 0.01003 -0.03550 -0.05305 0.11204 64 4YY 0.00000 0.00616 0.00507 -0.00915 -0.01284 65 4ZZ 0.00005 0.12456 0.04927 0.02757 -0.03760 66 4XY 0.00000 -0.00895 -0.06227 0.04771 -0.04409 67 4XZ 0.02221 -0.00001 0.00000 0.00000 0.00001 68 4YZ -0.00623 0.00000 0.00001 0.00000 0.00000 69 9 O 1S 0.00000 -0.00478 0.01084 0.01216 0.00691 70 2S 0.00009 0.26281 -0.11748 -0.03049 -0.01566 71 2PX 0.00002 0.04610 -0.02697 0.08811 0.15698 72 2PY 0.00010 0.26831 -0.28196 0.22087 0.12525 73 2PZ 0.12387 -0.00002 -0.00002 0.00000 0.00000 74 3S -0.00040 -1.01994 0.45554 -0.31782 -0.65991 75 3PX -0.00003 -0.09938 -0.29626 -0.26162 -0.30195 76 3PY -0.00012 -0.27605 0.02070 -0.10960 -0.15537 77 3PZ 0.15940 -0.00008 0.00002 -0.00003 -0.00002 78 4XX 0.00000 0.01003 0.03550 -0.05305 -0.11204 79 4YY 0.00000 0.00616 -0.00507 -0.00915 0.01284 80 4ZZ 0.00005 0.12456 -0.04927 0.02757 0.03760 81 4XY 0.00000 0.00895 -0.06227 -0.04771 -0.04410 82 4XZ 0.02221 -0.00001 0.00000 -0.00001 -0.00001 83 4YZ 0.00623 -0.00001 0.00001 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73050 0.81340 0.81347 1 1 C 1S 0.00000 0.00000 -0.01722 -0.07761 0.00498 2 2S 0.00001 -0.00002 -0.38913 0.11690 -0.00764 3 2PX 0.00000 -0.00007 -0.00663 -0.26453 0.01693 4 2PY -0.00005 0.00002 0.00000 0.00000 0.00002 5 2PZ 0.00000 -0.63936 0.00020 -0.05560 -0.86527 6 3S -0.00001 0.00000 0.79252 0.02295 -0.00119 7 3PX 0.00000 0.00020 -0.79740 0.71716 -0.04604 8 3PY 0.00010 -0.00006 0.00000 0.00000 -0.00005 9 3PZ 0.00000 1.83962 -0.00047 0.11190 1.74057 10 4XX 0.00000 0.00003 0.07007 -0.08201 0.00525 11 4YY 0.00000 -0.00002 -0.11449 0.08988 -0.00580 12 4ZZ 0.00000 -0.00001 -0.04809 -0.07130 0.00460 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 0.10449 0.00001 -0.01198 -0.18679 15 4YZ 0.00295 0.00000 0.00000 0.00001 0.00000 16 2 C 1S 0.00000 0.00001 0.00203 0.02292 -0.00147 17 2S 0.00002 -0.00003 -0.32020 0.33960 -0.02190 18 2PX 0.00002 0.00001 0.34812 -0.18282 0.01174 19 2PY 0.00003 -0.00008 -0.26362 0.04327 -0.00274 20 2PZ -0.75345 0.30242 -0.00004 -0.00121 -0.01911 21 3S 0.00002 -0.00003 -0.19452 -0.39015 0.02494 22 3PX -0.00001 -0.00004 -0.87823 0.35262 -0.02251 23 3PY 0.00000 0.00019 0.93842 -0.08340 0.00515 24 3PZ 1.26249 -0.40082 0.00005 -0.00055 -0.00790 25 4XX -0.00001 0.00001 0.06669 0.08138 -0.00521 26 4YY 0.00000 0.00001 -0.06707 0.03684 -0.00239 27 4ZZ 0.00001 -0.00001 -0.00220 -0.04016 0.00258 28 4XY 0.00000 -0.00003 -0.04952 0.03101 -0.00200 29 4XZ 0.02246 -0.04362 0.00002 -0.00208 -0.03242 30 4YZ 0.01614 0.05992 -0.00001 0.00025 0.00372 31 3 C 1S 0.00000 0.00000 0.00203 0.02292 -0.00147 32 2S 0.00001 -0.00003 -0.32020 0.33960 -0.02190 33 2PX -0.00003 0.00003 0.34812 -0.18282 0.01182 34 2PY 0.00002 -0.00002 0.26362 -0.04327 0.00285 35 2PZ 0.75345 0.30242 -0.00002 -0.00121 -0.01911 36 3S -0.00006 -0.00007 -0.19452 -0.39013 0.02533 37 3PX 0.00006 -0.00003 -0.87823 0.35259 -0.02296 38 3PY 0.00001 -0.00002 -0.93842 0.08337 -0.00567 39 3PZ -1.26249 -0.40082 0.00002 -0.00054 -0.00790 40 4XX 0.00000 0.00001 0.06669 0.08138 -0.00521 41 4YY 0.00001 -0.00002 -0.06707 0.03684 -0.00237 42 4ZZ -0.00001 0.00000 -0.00220 -0.04016 0.00258 43 4XY 0.00000 0.00003 0.04952 -0.03101 0.00200 44 4XZ -0.02246 -0.04362 0.00002 -0.00209 -0.03242 45 4YZ 0.01614 -0.05992 0.00001 -0.00025 -0.00372 46 4 H 1S 0.00000 -0.36180 -0.18844 -0.55035 0.68201 47 2S 0.00000 -0.57134 -0.44315 0.49438 -1.63209 48 5 H 1S -0.00002 0.00015 0.36610 0.06881 -0.00434 49 2S 0.00001 -0.00002 0.51698 -0.14313 0.00900 50 6 H 1S 0.00002 0.00008 0.36610 0.06881 -0.00437 51 2S -0.00002 -0.00004 0.51698 -0.14310 0.00937 52 7 H 1S 0.00000 0.36190 -0.18833 -0.63301 -0.60605 53 2S 0.00000 0.57129 -0.44385 0.69920 1.55519 54 8 O 1S 0.00000 0.00000 -0.00067 0.00938 -0.00060 55 2S 0.00000 0.00003 -0.05822 -0.30512 0.01959 56 2PX 0.00000 -0.00001 0.18551 0.29613 -0.01896 57 2PY -0.00001 0.00004 0.14031 -0.15715 0.01010 58 2PZ 0.06949 -0.24435 0.00005 0.00748 0.11741 59 3S -0.00002 -0.00004 -0.10105 0.41981 -0.02707 60 3PX 0.00001 -0.00002 -0.15858 -0.22945 0.01465 61 3PY 0.00000 -0.00001 0.11040 0.25131 -0.01609 62 3PZ 0.11507 -0.04411 0.00001 -0.01744 -0.27218 63 4XX 0.00000 -0.00001 -0.09747 -0.03540 0.00226 64 4YY 0.00000 0.00002 0.01510 -0.14624 0.00939 65 4ZZ 0.00000 0.00001 0.02014 -0.09858 0.00633 66 4XY 0.00000 -0.00001 -0.03588 -0.00083 0.00006 67 4XZ 0.03073 0.00120 -0.00001 0.00318 0.04958 68 4YZ -0.03360 -0.02961 0.00000 0.00335 0.05227 69 9 O 1S 0.00000 0.00000 -0.00067 0.00938 -0.00060 70 2S -0.00001 0.00006 -0.05822 -0.30512 0.01958 71 2PX -0.00001 -0.00001 0.18551 0.29613 -0.01897 72 2PY -0.00003 -0.00004 -0.14031 0.15715 -0.01011 73 2PZ -0.06949 -0.24435 0.00006 0.00748 0.11741 74 3S 0.00008 -0.00009 -0.10105 0.41982 -0.02694 75 3PX 0.00001 0.00000 -0.15858 -0.22945 0.01469 76 3PY 0.00002 0.00000 -0.11040 -0.25131 0.01616 77 3PZ -0.11507 -0.04411 0.00000 -0.01745 -0.27218 78 4XX 0.00001 0.00001 -0.09747 -0.03540 0.00226 79 4YY 0.00000 0.00002 0.01510 -0.14624 0.00940 80 4ZZ -0.00001 0.00002 0.02014 -0.09858 0.00632 81 4XY 0.00000 0.00001 0.03588 0.00083 -0.00005 82 4XZ -0.03073 0.00120 -0.00001 0.00319 0.04958 83 4YZ -0.03360 0.02961 0.00000 -0.00335 -0.05227 41 42 43 44 45 V V V V V Eigenvalues -- 0.82909 0.86855 0.89962 0.97004 1.00043 1 1 C 1S 0.00000 -0.01365 -0.00193 0.00000 0.00000 2 2S 0.00000 -0.03291 -1.19897 0.00000 0.00000 3 2PX 0.00000 0.01965 0.53104 0.00001 0.00000 4 2PY -0.04426 0.00000 0.00000 -0.00010 0.27283 5 2PZ -0.00005 0.00006 -0.00002 0.00000 0.00000 6 3S 0.00000 -0.04516 3.14310 0.00002 0.00000 7 3PX 0.00000 -0.16822 -0.41375 0.00001 0.00000 8 3PY 0.12112 0.00000 0.00000 0.00030 -0.96465 9 3PZ 0.00006 -0.00010 0.00000 0.00000 0.00002 10 4XX 0.00000 0.04255 -0.03994 0.00000 0.00000 11 4YY 0.00000 -0.04167 -0.07269 0.00000 0.00000 12 4ZZ 0.00000 -0.04074 0.01994 0.00001 0.00000 13 4XY -0.02379 0.00000 0.00000 -0.00001 0.03180 14 4XZ -0.00002 0.00000 0.00002 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.11464 0.00004 16 2 C 1S -0.00614 0.01541 0.01285 0.00001 -0.01372 17 2S 0.03242 -0.78809 0.17326 0.00001 -0.33056 18 2PX 0.53892 -0.39213 -0.13474 -0.00004 0.03546 19 2PY -0.66385 0.39682 0.01230 -0.00003 -0.01363 20 2PZ 0.00000 -0.00001 -0.00001 -0.06551 0.00001 21 3S 2.13381 1.86649 -0.21202 0.00053 -0.60060 22 3PX -2.65194 0.91036 0.23506 -0.00032 1.55425 23 3PY 3.00659 -1.05071 0.02904 0.00040 -1.12403 24 3PZ -0.00008 0.00004 0.00001 0.44937 0.00017 25 4XX -0.01583 -0.00212 0.08229 0.00005 -0.15944 26 4YY 0.14628 -0.03669 0.01262 0.00002 -0.02600 27 4ZZ -0.01289 -0.06825 -0.03668 -0.00002 0.04558 28 4XY 0.02385 -0.12377 -0.00526 0.00000 0.05359 29 4XZ 0.00000 0.00001 0.00000 -0.00193 -0.00001 30 4YZ 0.00000 -0.00001 0.00000 -0.01331 0.00000 31 3 C 1S 0.00614 0.01541 0.01285 0.00000 0.01372 32 2S -0.03242 -0.78809 0.17326 0.00001 0.33056 33 2PX -0.53892 -0.39213 -0.13474 0.00003 -0.03546 34 2PY -0.66385 -0.39682 -0.01230 -0.00004 -0.01363 35 2PZ -0.00002 -0.00002 -0.00001 0.06551 0.00001 36 3S -2.13381 1.86649 -0.21202 -0.00054 0.60060 37 3PX 2.65194 0.91036 0.23506 0.00033 -1.55425 38 3PY 3.00659 1.05071 -0.02904 0.00043 -1.12403 39 3PZ 0.00009 0.00005 0.00000 -0.44937 -0.00018 40 4XX 0.01583 -0.00212 0.08229 -0.00005 0.15944 41 4YY -0.14628 -0.03669 0.01262 -0.00001 0.02600 42 4ZZ 0.01289 -0.06825 -0.03668 0.00002 -0.04558 43 4XY 0.02385 0.12377 0.00526 0.00000 0.05359 44 4XZ 0.00000 0.00001 0.00000 0.00193 0.00001 45 4YZ 0.00000 0.00001 0.00000 -0.01331 0.00000 46 4 H 1S 0.00006 -0.05558 0.40423 0.00000 -0.00001 47 2S -0.00010 -0.00509 -1.21371 0.00000 -0.00002 48 5 H 1S -0.22558 0.40123 0.03955 0.00010 -0.52582 49 2S 2.23709 -1.76299 -0.12473 0.00012 -0.65018 50 6 H 1S 0.22558 0.40123 0.03955 -0.00011 0.52582 51 2S -2.23709 -1.76299 -0.12473 -0.00012 0.65018 52 7 H 1S -0.00006 -0.05554 0.40429 0.00000 0.00001 53 2S 0.00010 -0.00527 -1.21383 0.00000 0.00002 54 8 O 1S -0.00651 -0.01176 0.00282 0.00000 0.00708 55 2S -0.07903 -0.06180 -0.24490 0.00016 -0.39215 56 2PX -0.03423 0.02958 0.09359 -0.00010 0.22473 57 2PY 0.03162 0.05935 -0.30400 0.00010 -0.25736 58 2PZ 0.00002 0.00001 -0.00003 -0.66393 -0.00021 59 3S 0.81545 0.25236 0.17035 -0.00023 0.44546 60 3PX 0.19557 -0.05064 0.03639 0.00026 -0.70261 61 3PY -0.29544 -0.33130 0.51049 -0.00021 0.58450 62 3PZ -0.00002 -0.00001 0.00002 0.86072 0.00027 63 4XX -0.02017 -0.06864 -0.10027 0.00006 -0.17400 64 4YY 0.02655 0.03796 -0.07853 0.00003 -0.05128 65 4ZZ -0.04974 -0.03085 -0.08222 0.00006 -0.12986 66 4XY -0.06646 -0.02402 -0.06202 0.00000 -0.04040 67 4XZ 0.00001 -0.00001 0.00000 -0.05569 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00774 0.00000 69 9 O 1S 0.00651 -0.01176 0.00282 0.00000 -0.00708 70 2S 0.07903 -0.06180 -0.24490 -0.00015 0.39215 71 2PX 0.03423 0.02958 0.09359 0.00010 -0.22473 72 2PY 0.03162 -0.05935 0.30400 0.00008 -0.25736 73 2PZ 0.00001 0.00002 -0.00002 0.66393 0.00018 74 3S -0.81545 0.25236 0.17035 0.00021 -0.44546 75 3PX -0.19557 -0.05064 0.03639 -0.00025 0.70261 76 3PY -0.29544 0.33130 -0.51049 -0.00019 0.58450 77 3PZ -0.00004 0.00000 0.00001 -0.86072 -0.00023 78 4XX 0.02017 -0.06864 -0.10027 -0.00006 0.17400 79 4YY -0.02655 0.03796 -0.07853 -0.00004 0.05128 80 4ZZ 0.04974 -0.03085 -0.08222 -0.00005 0.12986 81 4XY -0.06646 0.02402 0.06202 0.00000 -0.04040 82 4XZ 0.00000 -0.00001 0.00001 0.05569 0.00002 83 4YZ -0.00001 0.00000 0.00000 0.00774 -0.00001 46 47 48 49 50 V V V V V Eigenvalues -- 1.03208 1.05835 1.06479 1.13706 1.21242 1 1 C 1S 0.00000 0.00000 0.00001 -0.05310 -0.08609 2 2S 0.00000 0.00000 0.00021 -0.87964 -1.36262 3 2PX 0.00000 0.00000 0.00000 0.10015 -0.14912 4 2PY -0.08570 -0.10396 0.00007 0.00000 0.00000 5 2PZ -0.00001 -0.00009 -0.14517 -0.00003 -0.00003 6 3S 0.00000 0.00000 -0.00025 1.52118 3.63070 7 3PX 0.00000 0.00000 0.00018 -0.17525 0.07974 8 3PY 0.58304 -0.19811 -0.00002 0.00000 0.00000 9 3PZ 0.00009 0.00065 1.12566 0.00030 0.00015 10 4XX 0.00000 0.00000 0.00006 -0.33787 0.02670 11 4YY 0.00000 0.00000 0.00005 -0.00900 -0.05104 12 4ZZ 0.00000 0.00000 -0.00004 0.12138 -0.10062 13 4XY -0.00407 -0.12269 0.00006 0.00000 0.00000 14 4XZ 0.00002 0.00008 0.14570 0.00009 -0.00002 15 4YZ -0.00003 0.00002 0.00000 0.00000 0.00001 16 2 C 1S -0.02394 0.00834 0.00000 0.00644 0.01120 17 2S -1.39903 0.10388 0.00019 -0.03899 0.24241 18 2PX -0.20310 -0.16630 0.00008 -0.07338 0.11970 19 2PY -0.27132 -0.15949 0.00010 0.10835 0.11108 20 2PZ -0.00001 0.00001 0.01093 0.00001 0.00001 21 3S 6.01625 -0.92465 -0.00046 0.84114 -0.96566 22 3PX -0.29611 2.34511 -0.00117 -0.02391 0.85056 23 3PY 2.49094 -0.39534 0.00003 -0.72813 -0.18331 24 3PZ -0.00005 0.00014 0.13261 -0.00002 0.00004 25 4XX -0.09229 -0.00733 0.00002 -0.03281 -0.04208 26 4YY 0.04364 -0.00398 0.00000 0.00247 0.08506 27 4ZZ -0.06059 0.00306 0.00000 0.03489 -0.08396 28 4XY 0.01299 0.04976 -0.00005 0.12574 -0.07679 29 4XZ 0.00000 0.00005 0.07658 0.00001 -0.00002 30 4YZ 0.00001 0.00007 0.11946 0.00004 0.00001 31 3 C 1S 0.02394 -0.00834 0.00000 0.00644 0.01120 32 2S 1.39903 -0.10388 -0.00002 -0.03899 0.24241 33 2PX 0.20310 0.16630 -0.00014 -0.07338 0.11970 34 2PY -0.27132 -0.15949 0.00013 -0.10835 -0.11108 35 2PZ 0.00001 0.00001 0.01093 0.00000 0.00000 36 3S -6.01625 0.92465 0.00001 0.84114 -0.96567 37 3PX 0.29611 -2.34511 0.00126 -0.02391 0.85056 38 3PY 2.49094 -0.39534 -0.00022 0.72813 0.18331 39 3PZ 0.00006 0.00001 0.13261 0.00003 0.00003 40 4XX 0.09229 0.00733 0.00000 -0.03281 -0.04208 41 4YY -0.04364 0.00398 0.00001 0.00247 0.08506 42 4ZZ 0.06059 -0.00306 -0.00001 0.03489 -0.08396 43 4XY 0.01299 0.04976 -0.00001 -0.12574 0.07679 44 4XZ 0.00001 0.00004 0.07658 0.00001 0.00000 45 4YZ -0.00001 -0.00007 -0.11946 -0.00004 -0.00002 46 4 H 1S -0.00002 -0.00012 -0.21354 0.00403 -0.39355 47 2S -0.00001 -0.00016 -0.25359 -0.50114 -0.55201 48 5 H 1S 0.11237 -0.56907 0.00033 -0.10967 -0.17865 49 2S -0.22078 -0.56691 0.00036 -0.28241 -0.19471 50 6 H 1S -0.11237 0.56907 -0.00026 -0.10967 -0.17865 51 2S 0.22078 0.56691 -0.00028 -0.28241 -0.19471 52 7 H 1S 0.00002 0.00012 0.21354 0.00417 -0.39351 53 2S 0.00001 0.00016 0.25382 -0.50103 -0.55187 54 8 O 1S 0.00566 0.01043 -0.00001 0.02266 -0.02061 55 2S 0.24730 0.18878 -0.00021 0.37393 -0.34430 56 2PX -0.11969 0.05572 -0.00006 0.28754 -0.38281 57 2PY 0.02923 0.44089 -0.00034 0.33204 0.15537 58 2PZ 0.00013 0.00036 0.58608 0.00012 0.00001 59 3S -0.12229 -1.21735 0.00090 -1.19683 0.71891 60 3PX 0.49663 -0.52894 0.00031 -0.63157 1.26080 61 3PY -0.19803 -0.55820 0.00049 -0.52563 -0.24425 62 3PZ -0.00018 -0.00061 -0.97745 -0.00023 -0.00004 63 4XX 0.13551 0.01654 -0.00005 0.22571 -0.13409 64 4YY 0.12324 -0.00038 -0.00002 -0.05798 -0.13259 65 4ZZ -0.01568 0.17088 -0.00013 0.20089 -0.00696 66 4XY -0.04490 0.00622 0.00000 0.02895 -0.00966 67 4XZ 0.00001 -0.00005 -0.08480 -0.00003 -0.00001 68 4YZ -0.00001 -0.00006 -0.09786 -0.00003 0.00001 69 9 O 1S -0.00566 -0.01043 0.00001 0.02266 -0.02061 70 2S -0.24730 -0.18878 0.00005 0.37393 -0.34430 71 2PX 0.11969 -0.05572 -0.00006 0.28754 -0.38281 72 2PY 0.02923 0.44089 -0.00016 -0.33204 -0.15537 73 2PZ 0.00002 0.00026 0.58608 0.00010 0.00000 74 3S 0.12229 1.21735 -0.00046 -1.19683 0.71891 75 3PX -0.49663 0.52894 -0.00007 -0.63157 1.26080 76 3PY -0.19803 -0.55819 0.00019 0.52563 0.24425 77 3PZ -0.00005 -0.00043 -0.97745 -0.00020 -0.00001 78 4XX -0.13551 -0.01654 0.00000 0.22572 -0.13409 79 4YY -0.12324 0.00038 0.00000 -0.05798 -0.13259 80 4ZZ 0.01568 -0.17088 0.00005 0.20089 -0.00696 81 4XY -0.04490 0.00622 0.00000 -0.02895 0.00966 82 4XZ -0.00002 -0.00004 -0.08480 -0.00002 0.00001 83 4YZ 0.00001 0.00005 0.09786 0.00002 -0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 1.34427 1.38942 1.40198 1.45634 1.51159 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 -0.02562 2 2S 0.00000 0.00004 0.00000 0.00011 -0.34301 3 2PX 0.00000 -0.00001 -0.00002 -0.00010 0.31220 4 2PY -0.19499 -0.00014 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.03943 -0.13823 -0.00004 6 3S 0.00000 -0.00015 -0.00011 -0.00090 2.80154 7 3PX 0.00000 -0.00001 0.00003 -0.00006 0.20077 8 3PY -1.20856 -0.00090 0.00008 -0.00003 0.00000 9 3PZ -0.00008 0.00000 -0.07006 0.78258 -0.00004 10 4XX 0.00000 0.00001 -0.00007 0.00002 -0.31128 11 4YY 0.00000 -0.00003 0.00003 -0.00008 0.37548 12 4ZZ 0.00000 0.00002 0.00003 0.00004 -0.02073 13 4XY -0.19031 -0.00010 0.00001 0.00000 0.00000 14 4XZ -0.00001 0.00000 -0.14191 0.03634 0.00002 15 4YZ -0.00043 0.58378 0.00000 0.00000 0.00003 16 2 C 1S -0.01912 -0.00002 0.00000 0.00000 0.00013 17 2S -0.06294 -0.00010 -0.00001 0.00010 -0.15918 18 2PX 0.06655 0.00007 0.00003 0.00002 -0.05439 19 2PY 0.07867 0.00008 -0.00001 0.00003 -0.11455 20 2PZ 0.00003 -0.04374 0.02823 0.18968 0.00005 21 3S 0.43492 0.00063 -0.00012 -0.00016 -0.72202 22 3PX 0.22755 0.00009 -0.00001 0.00028 -0.39262 23 3PY 1.76223 0.00153 0.00005 -0.00033 1.10340 24 3PZ 0.00026 -0.21521 -0.07221 -0.04646 -0.00001 25 4XX -0.10608 -0.00006 -0.00005 0.00002 -0.19964 26 4YY 0.02432 0.00002 0.00000 -0.00001 0.03597 27 4ZZ 0.02078 -0.00001 0.00005 -0.00001 0.10120 28 4XY -0.09203 -0.00005 -0.00002 0.00000 0.09755 29 4XZ 0.00012 -0.19746 0.41843 0.26497 0.00004 30 4YZ 0.00005 -0.05015 0.18605 -0.55724 -0.00015 31 3 C 1S 0.01912 0.00002 0.00000 0.00000 0.00013 32 2S 0.06294 0.00008 -0.00001 0.00004 -0.15918 33 2PX -0.06655 -0.00007 0.00002 0.00001 -0.05439 34 2PY 0.07867 0.00008 0.00000 -0.00004 0.11455 35 2PZ -0.00003 0.04374 0.02823 0.18968 0.00004 36 3S -0.43492 -0.00053 -0.00006 0.00032 -0.72202 37 3PX -0.22755 -0.00013 0.00003 0.00004 -0.39262 38 3PY 1.76223 0.00155 -0.00007 0.00022 -1.10340 39 3PZ -0.00025 0.21521 -0.07221 -0.04646 -0.00003 40 4XX 0.10608 0.00008 -0.00003 0.00003 -0.19964 41 4YY -0.02432 -0.00003 0.00000 0.00000 0.03597 42 4ZZ -0.02078 -0.00001 0.00003 -0.00001 0.10120 43 4XY -0.09203 -0.00006 0.00002 -0.00001 -0.09755 44 4XZ -0.00013 0.19746 0.41843 0.26497 0.00003 45 4YZ 0.00002 -0.05015 -0.18605 0.55724 0.00016 46 4 H 1S 0.00001 0.00001 0.01967 -0.08831 -0.14140 47 2S 0.00002 0.00002 -0.09394 -0.34260 -0.38765 48 5 H 1S 0.30622 0.00026 0.00002 -0.00013 0.53565 49 2S 0.39098 0.00035 0.00004 -0.00013 0.43867 50 6 H 1S -0.30622 -0.00026 0.00001 -0.00012 0.53565 51 2S -0.39098 -0.00035 0.00002 -0.00010 0.43867 52 7 H 1S -0.00001 0.00001 -0.01961 0.08840 -0.14141 53 2S -0.00002 0.00002 0.09398 0.34280 -0.38763 54 8 O 1S 0.00615 0.00001 0.00000 -0.00001 0.04127 55 2S 0.27349 0.00026 -0.00001 -0.00016 0.41287 56 2PX 0.55747 0.00042 -0.00002 0.00006 -0.18276 57 2PY 0.05845 0.00003 -0.00001 0.00006 -0.22414 58 2PZ -0.00013 0.10619 -0.09612 0.08485 0.00000 59 3S -0.47094 -0.00044 0.00003 0.00052 -1.44281 60 3PX -1.73996 -0.00138 0.00009 -0.00027 0.86824 61 3PY -0.41010 -0.00031 0.00003 -0.00032 1.01818 62 3PZ 0.00030 -0.25318 0.32021 -0.25465 -0.00003 63 4XX 0.19482 0.00016 0.00002 -0.00008 0.28168 64 4YY 0.00053 0.00002 0.00000 -0.00003 -0.06763 65 4ZZ -0.00249 0.00000 -0.00003 -0.00003 0.16274 66 4XY -0.08236 -0.00011 0.00000 -0.00005 0.24218 67 4XZ 0.00025 -0.35086 -0.31037 0.00013 0.00001 68 4YZ 0.00017 -0.21201 0.24069 0.05980 -0.00002 69 9 O 1S -0.00615 -0.00001 -0.00001 -0.00002 0.04127 70 2S -0.27349 -0.00025 -0.00011 -0.00028 0.41287 71 2PX -0.55747 -0.00040 0.00001 0.00003 -0.18276 72 2PY 0.05845 0.00003 -0.00001 -0.00008 0.22414 73 2PZ 0.00009 -0.10619 -0.09612 0.08485 0.00000 74 3S 0.47094 0.00043 0.00030 0.00090 -1.44281 75 3PX 1.73996 0.00128 0.00000 -0.00012 0.86824 76 3PY -0.41010 -0.00029 0.00006 0.00039 -1.01818 77 3PZ -0.00022 0.25319 0.32021 -0.25465 -0.00002 78 4XX -0.19482 -0.00018 0.00000 -0.00013 0.28168 79 4YY -0.00053 0.00001 -0.00004 -0.00006 -0.06763 80 4ZZ 0.00249 -0.00001 -0.00005 -0.00005 0.16274 81 4XY -0.08236 -0.00011 0.00001 0.00006 -0.24218 82 4XZ -0.00026 0.35086 -0.31037 0.00013 0.00000 83 4YZ 0.00016 -0.21201 -0.24069 -0.05980 -0.00004 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69490 1.70470 1.89268 1.90805 1 1 C 1S 0.00000 0.00000 -0.06190 -0.02751 0.00000 2 2S 0.00000 0.00000 -0.87546 -0.34055 0.00000 3 2PX 0.00001 0.00000 0.03869 0.03306 0.00000 4 2PY 0.00002 0.31483 0.00000 0.00000 -0.11653 5 2PZ 0.00000 0.00000 -0.00001 -0.00004 0.00000 6 3S 0.00007 0.00001 3.52146 1.34348 0.00000 7 3PX 0.00000 0.00000 1.09620 0.18315 0.00000 8 3PY -0.00002 0.64052 0.00000 0.00000 0.20956 9 3PZ 0.00000 0.00007 -0.00005 -0.00039 0.00000 10 4XX -0.00001 0.00000 0.24545 -0.29447 0.00000 11 4YY 0.00002 0.00000 0.07438 0.21067 0.00000 12 4ZZ -0.00001 0.00000 -0.30734 0.08135 0.00000 13 4XY -0.00004 0.11251 0.00000 0.00000 0.34723 14 4XZ 0.00000 0.00001 -0.00003 0.00016 0.00000 15 4YZ -0.24153 -0.00008 0.00001 0.00002 0.00002 16 2 C 1S 0.00000 0.03366 -0.00618 0.01187 -0.01363 17 2S 0.00003 0.60705 -0.01179 0.27213 -0.14388 18 2PX -0.00001 0.01135 -0.06886 0.09717 0.07548 19 2PY -0.00001 0.06338 -0.05518 0.02214 0.26677 20 2PZ -0.11254 0.00000 0.00002 0.00000 0.00001 21 3S -0.00035 -5.18016 0.59039 -0.28294 2.11340 22 3PX 0.00015 2.91859 -0.16717 0.35003 -1.09134 23 3PY -0.00026 -2.55958 -0.23216 -0.14099 1.55437 24 3PZ 0.13229 0.00013 -0.00005 0.00001 -0.00002 25 4XX 0.00005 -0.02064 0.13902 -0.10341 -0.05900 26 4YY -0.00001 -0.01728 0.03911 -0.06778 0.07113 27 4ZZ -0.00004 -0.05520 -0.21919 0.22949 -0.00539 28 4XY 0.00003 0.08429 0.02548 -0.57812 0.20143 29 4XZ -0.38996 -0.00002 0.00008 -0.00001 -0.00001 30 4YZ 0.02665 0.00001 -0.00004 -0.00004 0.00002 31 3 C 1S 0.00000 -0.03366 -0.00618 0.01187 0.01363 32 2S -0.00005 -0.60705 -0.01179 0.27213 0.14388 33 2PX 0.00000 -0.01135 -0.06886 0.09717 -0.07548 34 2PY -0.00001 0.06338 0.05518 -0.02214 0.26677 35 2PZ 0.11254 -0.00001 0.00002 0.00001 0.00000 36 3S 0.00033 5.18016 0.59037 -0.28295 -2.11340 37 3PX -0.00021 -2.91859 -0.16716 0.35003 1.09134 38 3PY -0.00034 -2.55958 0.23217 0.14100 1.55437 39 3PZ -0.13229 -0.00008 -0.00003 0.00000 0.00000 40 4XX -0.00004 0.02064 0.13902 -0.10341 0.05900 41 4YY 0.00000 0.01728 0.03911 -0.06778 -0.07113 42 4ZZ 0.00003 0.05520 -0.21919 0.22949 0.00539 43 4XY -0.00001 0.08429 -0.02548 0.57812 0.20143 44 4XZ 0.38996 -0.00003 0.00007 0.00002 0.00003 45 4YZ 0.02665 -0.00003 0.00005 0.00005 0.00005 46 4 H 1S 0.00000 -0.00001 -0.18750 -0.11030 -0.00001 47 2S -0.00001 -0.00002 -0.26546 -0.14393 0.00000 48 5 H 1S -0.00002 -0.24307 -0.13474 -0.40349 0.37443 49 2S -0.00009 -1.04171 -0.09942 0.01696 0.48945 50 6 H 1S 0.00008 0.24307 -0.13474 -0.40349 -0.37443 51 2S 0.00012 1.04171 -0.09942 0.01696 -0.48945 52 7 H 1S 0.00000 0.00001 -0.18751 -0.11062 0.00001 53 2S -0.00001 0.00002 -0.26542 -0.14413 -0.00001 54 8 O 1S 0.00000 0.07907 0.06548 -0.01526 0.00715 55 2S 0.00001 1.19241 0.87813 0.30095 -0.29931 56 2PX -0.00003 -0.00586 -0.01092 0.18009 0.14142 57 2PY -0.00002 -0.15995 -0.02596 -0.09191 0.31109 58 2PZ 0.03271 0.00001 0.00000 -0.00004 0.00001 59 3S -0.00010 -4.09317 -2.99455 -0.35382 0.72123 60 3PX 0.00005 -0.45580 0.02501 0.25634 -0.00233 61 3PY 0.00009 1.06177 0.83635 0.17797 -0.58906 62 3PZ 0.11683 -0.00006 -0.00003 0.00012 -0.00001 63 4XX 0.00003 0.28495 0.35290 -0.05587 -0.44772 64 4YY -0.00001 0.59208 0.46573 0.14011 0.41842 65 4ZZ -0.00001 -0.02144 -0.21596 0.00968 -0.03943 66 4XY 0.00002 -0.04614 -0.05728 0.06323 -0.20778 67 4XZ -0.23397 0.00002 0.00000 -0.00009 0.00002 68 4YZ 0.43398 -0.00004 0.00000 -0.00014 0.00007 69 9 O 1S 0.00000 -0.07906 0.06548 -0.01526 -0.00715 70 2S 0.00004 -1.19241 0.87813 0.30095 0.29932 71 2PX 0.00002 0.00586 -0.01092 0.18009 -0.14142 72 2PY 0.00000 -0.15995 0.02596 0.09191 0.31109 73 2PZ -0.03271 -0.00002 0.00000 -0.00004 0.00000 74 3S -0.00005 4.09316 -2.99456 -0.35382 -0.72123 75 3PX -0.00001 0.45580 0.02501 0.25635 0.00233 76 3PY 0.00000 1.06176 -0.83635 -0.17797 -0.58906 77 3PZ -0.11683 0.00010 -0.00006 0.00013 -0.00001 78 4XX -0.00002 -0.28495 0.35290 -0.05587 0.44772 79 4YY -0.00001 -0.59208 0.46573 0.14011 -0.41842 80 4ZZ 0.00006 0.02144 -0.21596 0.00968 0.03943 81 4XY -0.00001 -0.04614 0.05728 -0.06323 -0.20778 82 4XZ 0.23397 0.00001 0.00000 -0.00008 -0.00001 83 4YZ 0.43398 -0.00004 0.00003 0.00017 0.00003 61 62 63 64 65 V V V V V Eigenvalues -- 1.93534 1.97313 1.98175 2.04103 2.18563 1 1 C 1S -0.05399 0.00002 0.00000 -0.04201 -0.03179 2 2S -0.35368 0.00005 0.00000 0.06667 -0.57976 3 2PX 0.04082 -0.00005 0.00000 0.22920 -0.03696 4 2PY 0.00000 0.00006 0.33523 0.00000 0.00000 5 2PZ 0.00004 0.13904 -0.00002 0.00003 -0.00001 6 3S 1.83434 -0.00076 0.00000 1.42024 1.36851 7 3PX 0.48942 0.00001 0.00000 -0.17478 0.91178 8 3PY 0.00000 -0.00007 -0.16673 0.00000 0.00000 9 3PZ 0.00062 1.36266 -0.00026 0.00031 -0.00006 10 4XX 0.39955 -0.00026 0.00000 -0.34636 0.38313 11 4YY -0.54032 0.00030 0.00000 -0.10738 0.37780 12 4ZZ 0.17727 -0.00007 0.00000 0.50432 -0.74359 13 4XY 0.00000 -0.00012 -0.67723 0.00000 0.00000 14 4XZ -0.00024 -0.56357 0.00009 -0.00010 -0.00049 15 4YZ -0.00002 0.00000 0.00008 0.00001 0.00016 16 2 C 1S 0.01490 -0.00001 -0.00822 0.00999 0.05039 17 2S 0.32545 -0.00003 0.12432 0.15405 0.44073 18 2PX -0.30116 0.00012 -0.07320 -0.03447 -0.09046 19 2PY -0.02806 -0.00001 0.21057 0.21438 0.28623 20 2PZ 0.00000 0.02019 0.00000 0.00001 0.00008 21 3S -0.07022 0.00009 0.73389 -0.06329 -0.59971 22 3PX 0.28933 -0.00005 -0.43238 -0.10801 0.51659 23 3PY -0.14113 0.00010 0.45029 -0.19623 -0.44792 24 3PZ -0.00001 0.03770 -0.00003 0.00000 0.00014 25 4XX -0.40120 0.00002 -0.14353 0.40379 0.01980 26 4YY 0.09329 0.00010 0.15566 -0.45219 -0.38107 27 4ZZ 0.30665 -0.00014 0.04529 0.16647 0.53865 28 4XY 0.14379 -0.00022 0.13938 0.10125 0.09130 29 4XZ -0.00003 -0.15904 0.00006 -0.00001 -0.00037 30 4YZ 0.00001 0.00355 0.00005 0.00001 -0.00006 31 3 C 1S 0.01490 0.00000 0.00822 0.00999 0.05039 32 2S 0.32545 -0.00010 -0.12432 0.15405 0.44073 33 2PX -0.30116 0.00015 0.07320 -0.03447 -0.09046 34 2PY 0.02806 0.00008 0.21057 -0.21438 -0.28623 35 2PZ 0.00000 0.02019 -0.00001 0.00001 0.00005 36 3S -0.07022 -0.00008 -0.73389 -0.06329 -0.59971 37 3PX 0.28933 0.00006 0.43238 -0.10801 0.51659 38 3PY 0.14112 0.00000 0.45029 0.19623 0.44792 39 3PZ 0.00000 0.03770 0.00000 0.00000 0.00007 40 4XX -0.40120 0.00007 0.14353 0.40379 0.01980 41 4YY 0.09329 0.00004 -0.15566 -0.45219 -0.38107 42 4ZZ 0.30665 -0.00015 -0.04529 0.16647 0.53865 43 4XY -0.14379 0.00027 0.13939 -0.10125 -0.09130 44 4XZ -0.00004 -0.15904 0.00002 -0.00002 -0.00036 45 4YZ -0.00001 -0.00355 0.00007 0.00000 0.00026 46 4 H 1S -0.33913 -0.64716 0.00012 -0.36309 0.21001 47 2S -0.09219 -0.31214 0.00006 -0.14933 -0.06448 48 5 H 1S 0.17092 -0.00018 0.19713 0.09043 0.15442 49 2S -0.22123 0.00011 0.14618 -0.03845 -0.28817 50 6 H 1S 0.17092 -0.00024 -0.19713 0.09043 0.15442 51 2S -0.22123 0.00008 -0.14618 -0.03845 -0.28817 52 7 H 1S -0.33857 0.64755 -0.00012 -0.36273 0.21033 53 2S -0.09185 0.31222 -0.00006 -0.14924 -0.06460 54 8 O 1S 0.00901 -0.00002 -0.02420 0.02083 0.02228 55 2S 0.52241 -0.00016 0.08337 0.30160 -0.16846 56 2PX 0.06368 0.00007 -0.21663 -0.27469 0.04886 57 2PY -0.14234 0.00001 -0.13892 -0.07470 0.13028 58 2PZ 0.00009 0.18571 -0.00002 0.00005 0.00003 59 3S -1.15676 0.00061 0.31415 -0.90135 -0.05291 60 3PX -0.05299 -0.00003 0.37451 0.43815 0.27596 61 3PY 0.38907 -0.00018 -0.01003 0.37276 0.01611 62 3PZ -0.00025 -0.55111 0.00008 -0.00015 -0.00014 63 4XX -0.12051 0.00002 -0.19999 -0.00219 0.03936 64 4YY 0.17583 -0.00004 0.01766 0.08336 0.00212 65 4ZZ 0.22249 -0.00011 0.16523 0.06255 0.00002 66 4XY -0.10175 0.00007 -0.36048 -0.18544 0.01342 67 4XZ 0.00010 0.20862 -0.00001 0.00008 -0.00046 68 4YZ 0.00021 0.49183 -0.00004 0.00013 -0.00001 69 9 O 1S 0.00901 -0.00001 0.02420 0.02083 0.02228 70 2S 0.52241 -0.00020 -0.08337 0.30160 -0.16846 71 2PX 0.06368 0.00016 0.21663 -0.27469 0.04886 72 2PY 0.14234 -0.00008 -0.13892 0.07470 -0.13028 73 2PZ 0.00010 0.18571 -0.00005 0.00004 0.00001 74 3S -1.15676 0.00050 -0.31415 -0.90135 -0.05291 75 3PX -0.05299 -0.00016 -0.37451 0.43815 0.27596 76 3PY -0.38907 0.00021 -0.01003 -0.37276 -0.01611 77 3PZ -0.00026 -0.55111 0.00012 -0.00015 -0.00008 78 4XX -0.12052 0.00008 0.19999 -0.00219 0.03936 79 4YY 0.17584 0.00000 -0.01766 0.08336 0.00212 80 4ZZ 0.22249 -0.00019 -0.16523 0.06255 0.00002 81 4XY 0.10175 -0.00020 -0.36048 0.18544 -0.01342 82 4XZ 0.00010 0.20862 -0.00007 0.00006 -0.00057 83 4YZ -0.00021 -0.49183 0.00014 -0.00011 0.00013 66 67 68 69 70 V V V V V Eigenvalues -- 2.20268 2.21277 2.21968 2.36803 2.42629 1 1 C 1S 0.00000 0.00001 -0.00002 0.00000 0.00000 2 2S 0.00000 0.00012 -0.00049 -0.00001 -0.00002 3 2PX 0.00000 -0.00001 -0.00006 0.00000 -0.00003 4 2PY 0.05695 -0.00004 -0.00004 -0.00003 0.00001 5 2PZ 0.00001 0.00000 0.00380 0.00000 -0.03561 6 3S 0.00000 -0.00038 0.00099 0.00002 -0.00004 7 3PX 0.00000 -0.00018 0.00070 0.00001 -0.00006 8 3PY -0.02608 0.00007 0.00001 -0.00003 0.00000 9 3PZ 0.00006 0.00000 0.16349 0.00000 0.17065 10 4XX 0.00000 -0.00005 0.00035 0.00000 0.00006 11 4YY 0.00000 -0.00011 0.00033 0.00000 0.00002 12 4ZZ 0.00000 0.00016 -0.00065 0.00000 -0.00007 13 4XY -0.08314 0.00020 0.00003 0.00000 -0.00001 14 4XZ 0.00018 0.00000 0.42558 0.00000 0.88093 15 4YZ 0.00090 0.70162 0.00000 0.37234 0.00000 16 2 C 1S -0.04451 0.00005 0.00006 0.00000 0.00001 17 2S -0.57489 0.00066 0.00061 0.00002 0.00000 18 2PX 0.24109 -0.00027 -0.00014 0.00000 0.00003 19 2PY 0.02771 -0.00015 0.00025 -0.00003 0.00004 20 2PZ 0.00007 0.08018 -0.07439 -0.09893 0.04850 21 3S 2.45698 -0.00366 -0.00161 -0.00027 -0.00009 22 3PX -1.04124 0.00157 0.00090 0.00012 0.00010 23 3PY 1.12746 -0.00170 -0.00083 -0.00011 -0.00002 24 3PZ 0.00006 0.15631 -0.11433 -0.39306 0.09210 25 4XX 0.49354 -0.00061 -0.00025 -0.00006 -0.00003 26 4YY 0.01318 0.00001 -0.00033 -0.00003 0.00000 27 4ZZ -0.58789 0.00064 0.00078 0.00009 0.00004 28 4XY 0.08046 -0.00020 -0.00003 -0.00001 0.00001 29 4XZ 0.00031 0.00110 0.41627 0.52879 -0.29342 30 4YZ 0.00077 0.55930 0.18403 -0.42262 -0.05529 31 3 C 1S 0.04451 -0.00007 0.00002 0.00000 0.00001 32 2S 0.57489 -0.00083 0.00008 -0.00005 0.00002 33 2PX -0.24109 0.00032 0.00009 0.00002 0.00001 34 2PY 0.02771 -0.00005 -0.00026 -0.00002 -0.00003 35 2PZ -0.00014 -0.08018 -0.07439 0.09893 0.04850 36 3S -2.45698 0.00388 0.00051 0.00027 -0.00014 37 3PX 1.04124 -0.00174 -0.00001 -0.00015 0.00011 38 3PY 1.12746 -0.00187 -0.00014 -0.00015 0.00006 39 3PZ -0.00019 -0.15631 -0.11433 0.39306 0.09210 40 4XX -0.49354 0.00058 0.00024 0.00004 -0.00004 41 4YY -0.01318 0.00016 -0.00033 0.00003 -0.00002 42 4ZZ 0.58789 -0.00085 0.00021 -0.00007 0.00007 43 4XY 0.08046 -0.00017 -0.00005 0.00000 -0.00001 44 4XZ 0.00012 -0.00110 0.41627 -0.52879 -0.29342 45 4YZ 0.00059 0.55930 -0.18402 -0.42262 0.05529 46 4 H 1S 0.00006 -0.00003 0.13860 0.00000 0.37930 47 2S -0.00005 0.00003 -0.12768 0.00000 -0.22993 48 5 H 1S -0.08392 0.00000 0.00015 0.00000 0.00002 49 2S 0.38858 -0.00056 -0.00039 -0.00004 -0.00004 50 6 H 1S 0.08392 -0.00006 0.00006 0.00001 0.00003 51 2S -0.38858 0.00067 -0.00005 0.00006 -0.00006 52 7 H 1S -0.00006 -0.00003 -0.13824 0.00000 -0.37935 53 2S 0.00005 0.00003 0.12758 0.00000 0.22994 54 8 O 1S -0.02501 0.00003 0.00003 0.00000 -0.00001 55 2S 0.23943 -0.00019 -0.00033 -0.00001 -0.00005 56 2PX 0.22083 -0.00027 -0.00006 -0.00001 0.00000 57 2PY -0.16660 0.00017 0.00019 0.00001 -0.00001 58 2PZ 0.00005 0.03560 -0.02031 0.08473 0.06170 59 3S 0.39711 -0.00080 0.00001 -0.00005 0.00026 60 3PX -0.02753 -0.00014 0.00027 -0.00003 0.00009 61 3PY 0.06374 0.00001 -0.00008 -0.00001 -0.00008 62 3PZ -0.00017 -0.16242 0.09634 -0.34889 -0.28849 63 4XX -0.24183 0.00036 0.00018 0.00005 0.00001 64 4YY -0.04342 0.00005 -0.00001 0.00003 0.00003 65 4ZZ 0.30749 -0.00042 -0.00017 -0.00008 -0.00009 66 4XY 0.05993 -0.00002 0.00005 0.00002 -0.00004 67 4XZ 0.00062 0.26858 0.64158 -0.21288 -0.16046 68 4YZ 0.00048 0.32977 0.09405 0.44787 0.52055 69 9 O 1S 0.02501 -0.00004 0.00000 0.00000 -0.00001 70 2S -0.23943 0.00019 -0.00008 0.00001 -0.00008 71 2PX -0.22083 0.00026 0.00015 0.00001 -0.00001 72 2PY -0.16660 0.00021 -0.00003 0.00001 0.00000 73 2PZ -0.00008 -0.03559 -0.02031 -0.08473 0.06170 74 3S -0.39711 0.00101 0.00030 0.00000 0.00032 75 3PX 0.02753 0.00000 0.00022 0.00004 0.00011 76 3PY 0.06374 0.00008 0.00000 -0.00004 0.00012 77 3PZ 0.00027 0.16242 0.09634 0.34889 -0.28849 78 4XX 0.24183 -0.00036 -0.00009 -0.00005 0.00005 79 4YY 0.04342 -0.00010 -0.00002 -0.00007 0.00006 80 4ZZ -0.30749 0.00042 0.00013 0.00012 -0.00016 81 4XY 0.05993 -0.00002 -0.00012 0.00001 0.00004 82 4XZ 0.00000 -0.26859 0.64157 0.21288 -0.16046 83 4YZ 0.00042 0.32977 -0.09405 0.44787 -0.52055 71 72 73 74 75 V V V V V Eigenvalues -- 2.54794 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.08066 -0.00004 0.00000 0.00000 -0.00386 2 2S -0.40783 0.00023 0.00000 0.00000 0.16401 3 2PX -0.59559 0.00032 0.00000 0.00000 0.10815 4 2PY 0.00000 -0.00001 -0.67952 0.16706 0.00000 5 2PZ 0.00005 0.00000 -0.00001 0.00000 0.00000 6 3S -2.27288 0.00118 0.00000 0.00000 -0.02096 7 3PX -0.83519 0.00045 0.00000 0.00000 0.20267 8 3PY 0.00000 0.00004 -0.69770 -0.10106 0.00000 9 3PZ 0.00010 0.00000 -0.00002 0.00003 -0.00004 10 4XX -0.36541 0.00022 0.00000 0.00000 0.50293 11 4YY -0.09429 0.00003 0.00000 0.00000 -0.59081 12 4ZZ 0.63616 -0.00035 0.00000 0.00000 0.08268 13 4XY 0.00000 0.00002 -0.85209 0.03455 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 15 4YZ -0.00022 -0.37445 0.00005 -0.00003 -0.00001 16 2 C 1S 0.03763 -0.00002 -0.01220 0.09725 0.02374 17 2S -0.32224 0.00015 0.03280 -0.34980 -0.17822 18 2PX 0.30600 -0.00014 -0.27271 0.29373 0.34254 19 2PY 0.13620 -0.00002 -0.37249 -0.46928 0.19185 20 2PZ 0.00003 0.03097 -0.00001 0.00003 0.00003 21 3S -0.53747 0.00048 0.87613 -3.95044 -0.53801 22 3PX 0.42769 -0.00030 -0.83893 1.21573 0.19234 23 3PY -0.05535 0.00014 0.09925 -1.77290 0.20029 24 3PZ 0.00003 -0.01495 -0.00002 0.00007 0.00002 25 4XX -0.36280 0.00013 0.49554 0.08239 -0.12665 26 4YY 0.13978 -0.00004 -0.57907 -0.79162 -0.05057 27 4ZZ 0.38341 -0.00017 -0.06981 0.79719 0.19376 28 4XY 0.05659 -0.00005 0.12655 0.19102 -0.34909 29 4XZ 0.00018 0.40463 0.00003 -0.00005 -0.00007 30 4YZ 0.00032 0.58339 0.00006 0.00001 -0.00008 31 3 C 1S 0.03763 -0.00002 0.01220 -0.09725 0.02374 32 2S -0.32224 0.00018 -0.03280 0.34981 -0.17822 33 2PX 0.30600 -0.00016 0.27271 -0.29373 0.34254 34 2PY -0.13620 0.00010 -0.37249 -0.46927 -0.19186 35 2PZ -0.00001 -0.03097 0.00000 -0.00001 0.00003 36 3S -0.53747 0.00007 -0.87613 3.95044 -0.53796 37 3PX 0.42769 -0.00016 0.83893 -1.21573 0.19232 38 3PY 0.05535 0.00008 0.09925 -1.77290 -0.20031 39 3PZ 0.00002 0.01495 0.00001 -0.00004 0.00000 40 4XX -0.36280 0.00026 -0.49554 -0.08239 -0.12666 41 4YY 0.13978 -0.00013 0.57907 0.79162 -0.05056 42 4ZZ 0.38341 -0.00022 0.06981 -0.79719 0.19375 43 4XY -0.05659 0.00005 0.12655 0.19101 0.34909 44 4XZ -0.00025 -0.40463 -0.00001 0.00003 -0.00001 45 4YZ 0.00031 0.58339 0.00005 0.00000 -0.00001 46 4 H 1S -0.00817 0.00000 0.00001 0.00000 -0.08565 47 2S 0.17999 -0.00009 0.00000 -0.00001 0.12102 48 5 H 1S 0.14239 -0.00006 0.05444 0.23054 -0.03939 49 2S -0.15076 0.00011 0.13915 -0.53603 0.08979 50 6 H 1S 0.14239 -0.00010 -0.05444 -0.23054 -0.03939 51 2S -0.15076 0.00006 -0.13915 0.53603 0.08980 52 7 H 1S -0.00806 0.00000 -0.00001 0.00000 -0.08564 53 2S 0.17996 -0.00009 0.00000 0.00001 0.12099 54 8 O 1S -0.06694 0.00004 -0.05766 0.01281 -0.04242 55 2S -0.89017 0.00046 -0.74704 0.58406 -0.12493 56 2PX 0.01102 0.00000 0.03709 0.07837 -0.01339 57 2PY 0.06717 -0.00003 0.00535 -0.07460 -0.09715 58 2PZ 0.00000 0.00702 0.00000 0.00000 0.00000 59 3S 2.90793 -0.00152 2.44803 -1.69897 0.76776 60 3PX 0.16915 -0.00005 0.09954 -0.70566 0.46421 61 3PY -1.20303 0.00065 -0.94690 0.57510 0.10001 62 3PZ 0.00001 -0.08037 0.00006 -0.00002 0.00004 63 4XX 0.08014 0.00001 0.14995 -0.26006 0.71921 64 4YY 0.31833 -0.00022 0.33333 -0.01773 -0.62702 65 4ZZ -0.72699 0.00039 -0.61152 0.30171 -0.29774 66 4XY -0.00062 0.00001 0.13919 0.19801 -0.03525 67 4XZ -0.00028 -0.54847 -0.00001 -0.00002 0.00000 68 4YZ -0.00013 -0.06303 -0.00006 0.00001 -0.00002 69 9 O 1S -0.06694 0.00003 0.05766 -0.01281 -0.04242 70 2S -0.89017 0.00047 0.74704 -0.58406 -0.12494 71 2PX 0.01102 -0.00002 -0.03709 -0.07837 -0.01339 72 2PY -0.06717 0.00005 0.00535 -0.07460 0.09715 73 2PZ -0.00001 -0.00702 0.00000 0.00000 0.00001 74 3S 2.90793 -0.00153 -2.44803 1.69896 0.76778 75 3PX 0.16915 -0.00012 -0.09954 0.70565 0.46422 76 3PY 1.20303 -0.00064 -0.94690 0.57510 -0.10000 77 3PZ 0.00015 0.08037 -0.00012 0.00005 0.00003 78 4XX 0.08014 -0.00006 -0.14995 0.26005 0.71921 79 4YY 0.31833 -0.00017 -0.33333 0.01773 -0.62702 80 4ZZ -0.72699 0.00038 0.61152 -0.30170 -0.29774 81 4XY 0.00062 -0.00003 0.13919 0.19801 0.03526 82 4XZ 0.00033 0.54847 0.00000 0.00006 -0.00002 83 4YZ 0.00012 -0.06303 -0.00012 0.00002 0.00001 76 77 78 79 80 V V V V V Eigenvalues -- 2.85794 2.90601 3.10439 3.92834 4.01696 1 1 C 1S -0.08242 0.00000 0.00000 -0.11707 0.00000 2 2S 0.29259 0.00000 0.00000 0.90577 0.00000 3 2PX 0.42689 0.00000 0.00000 -0.15626 0.00000 4 2PY 0.00000 -0.45814 0.36039 0.00000 0.07090 5 2PZ -0.00005 -0.00001 0.00001 0.00000 0.00000 6 3S 1.99776 0.00000 0.00000 -1.85699 0.00000 7 3PX 0.39237 0.00000 0.00000 -0.67108 0.00000 8 3PY 0.00000 -0.53649 0.66658 0.00000 0.55124 9 3PZ -0.00006 0.00000 0.00001 0.00014 0.00004 10 4XX -0.30284 0.00000 0.00000 -0.54609 0.00000 11 4YY 0.70148 0.00000 0.00000 -0.35929 0.00000 12 4ZZ -0.48513 0.00000 0.00000 -0.51378 0.00000 13 4XY 0.00000 -0.46040 0.51046 0.00000 -0.09150 14 4XZ -0.00007 -0.00001 0.00001 0.00000 0.00000 15 4YZ 0.00002 0.00010 -0.00001 0.00000 0.00003 16 2 C 1S 0.01080 0.00404 -0.03154 0.09759 -0.04615 17 2S -0.20953 -0.00631 0.24983 -0.65005 0.39993 18 2PX 0.33626 0.27163 -0.30555 -0.03832 0.09178 19 2PY 0.06436 0.42193 -0.25401 -0.02902 -0.09327 20 2PZ 0.00002 0.00002 -0.00003 -0.00001 0.00001 21 3S -0.62012 0.00577 0.86020 -0.81228 -2.88109 22 3PX 0.36213 0.40379 -0.88528 0.36347 2.02565 23 3PY 0.23014 0.22773 -0.31115 0.04106 -0.95984 24 3PZ 0.00003 0.00004 -0.00007 0.00004 0.00010 25 4XX -0.44954 -0.50249 0.28981 0.44368 -0.26907 26 4YY 0.20148 0.60801 -0.24939 0.37154 -0.31541 27 4ZZ 0.12214 -0.00379 -0.18796 0.44495 -0.10178 28 4XY -0.10471 0.52437 0.86254 0.14224 0.04861 29 4XZ -0.00002 -0.00005 0.00005 0.00001 -0.00002 30 4YZ 0.00001 0.00002 0.00004 0.00002 0.00000 31 3 C 1S 0.01080 -0.00404 0.03154 0.09759 0.04615 32 2S -0.20953 0.00631 -0.24983 -0.65005 -0.39993 33 2PX 0.33626 -0.27163 0.30555 -0.03832 -0.09178 34 2PY -0.06436 0.42193 -0.25401 0.02902 -0.09327 35 2PZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 36 3S -0.62012 -0.00578 -0.86019 -0.81228 2.88109 37 3PX 0.36213 -0.40379 0.88528 0.36347 -2.02564 38 3PY -0.23014 0.22773 -0.31115 -0.04106 -0.95984 39 3PZ 0.00000 -0.00003 0.00006 0.00002 -0.00006 40 4XX -0.44954 0.50249 -0.28981 0.44368 0.26907 41 4YY 0.20148 -0.60801 0.24939 0.37154 0.31541 42 4ZZ 0.12214 0.00379 0.18796 0.44495 0.10178 43 4XY 0.10471 0.52437 0.86254 -0.14224 0.04861 44 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00000 45 4YZ 0.00001 0.00003 0.00003 -0.00001 0.00000 46 4 H 1S 0.00752 0.00000 0.00000 0.21752 0.00000 47 2S -0.18935 0.00000 0.00000 -0.00522 -0.00001 48 5 H 1S 0.05365 0.23032 0.29596 0.03295 -0.00221 49 2S -0.02449 -0.16144 -0.06738 0.00989 -0.64174 50 6 H 1S 0.05365 -0.23032 -0.29596 0.03295 0.00221 51 2S -0.02450 0.16144 0.06738 0.00989 0.64174 52 7 H 1S 0.00756 0.00000 0.00000 0.21754 0.00000 53 2S -0.18938 0.00000 0.00000 -0.00516 0.00001 54 8 O 1S 0.00610 -0.02283 -0.00703 -0.36282 0.41881 55 2S 0.08128 0.01437 -0.15600 -0.26860 0.51241 56 2PX -0.04057 0.03312 0.03990 -0.06953 0.04763 57 2PY -0.02918 -0.01921 -0.02625 0.14283 -0.18821 58 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 59 3S -0.25148 0.14618 0.66378 4.14617 -5.38594 60 3PX 1.18652 -0.63896 1.22875 -0.01785 -0.71207 61 3PY 0.37776 -0.09248 0.20258 -0.84177 0.91514 62 3PZ 0.00001 0.00001 -0.00001 0.00002 -0.00006 63 4XX 0.18508 -0.02784 0.62366 -1.24816 1.18505 64 4YY -0.16948 -0.01560 -0.47536 -1.07091 1.30134 65 4ZZ 0.05188 -0.10922 -0.06589 -1.25272 1.54835 66 4XY -0.88251 0.68535 -0.42884 0.12657 0.13674 67 4XZ 0.00007 0.00001 0.00005 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00003 -0.00001 0.00001 69 9 O 1S 0.00610 0.02283 0.00703 -0.36282 -0.41881 70 2S 0.08128 -0.01437 0.15600 -0.26860 -0.51241 71 2PX -0.04057 -0.03312 -0.03990 -0.06953 -0.04763 72 2PY 0.02918 -0.01921 -0.02625 -0.14283 -0.18821 73 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 74 3S -0.25148 -0.14618 -0.66379 4.14617 5.38594 75 3PX 1.18652 0.63896 -1.22875 -0.01785 0.71207 76 3PY -0.37776 -0.09248 0.20257 0.84177 0.91514 77 3PZ 0.00001 -0.00001 -0.00002 0.00005 0.00012 78 4XX 0.18508 0.02784 -0.62366 -1.24815 -1.18505 79 4YY -0.16948 0.01560 0.47535 -1.07091 -1.30134 80 4ZZ 0.05188 0.10922 0.06589 -1.25272 -1.54835 81 4XY 0.88251 0.68535 -0.42884 -0.12657 0.13674 82 4XZ 0.00012 0.00001 -0.00010 0.00000 0.00001 83 4YZ 0.00000 0.00001 0.00003 0.00002 0.00003 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S 0.07448 -0.46666 0.00000 2 2S -0.17233 2.71403 0.00000 3 2PX -0.07811 -0.18853 0.00000 4 2PY 0.00000 0.00000 -0.01806 5 2PZ 0.00001 0.00001 0.00000 6 3S -1.65350 2.20719 0.00000 7 3PX -0.55358 -0.05412 0.00000 8 3PY 0.00000 0.00000 -0.26004 9 3PZ 0.00000 0.00003 -0.00002 10 4XX 0.11549 -1.89621 0.00000 11 4YY 0.29097 -2.03449 0.00000 12 4ZZ 0.25945 -1.75969 0.00000 13 4XY 0.00000 0.00000 0.00754 14 4XZ 0.00001 0.00001 0.00000 15 4YZ 0.00000 -0.00001 0.00000 16 2 C 1S -0.31032 -0.05173 -0.33260 17 2S 2.03739 0.48672 1.95364 18 2PX 0.13208 0.02823 0.16004 19 2PY 0.14032 0.05613 -0.29061 20 2PZ 0.00000 0.00000 0.00002 21 3S 0.34742 0.22858 1.82731 22 3PX 0.18254 0.11754 0.08471 23 3PY 0.04791 -0.21183 0.41456 24 3PZ 0.00002 -0.00001 0.00000 25 4XX -1.31734 -0.31570 -1.44866 26 4YY -1.16490 -0.24785 -1.67977 27 4ZZ -1.14964 -0.20599 -1.19101 28 4XY 0.01520 -0.00716 -0.07839 29 4XZ -0.00001 0.00000 -0.00002 30 4YZ 0.00001 -0.00001 0.00000 31 3 C 1S -0.31032 -0.05173 0.33260 32 2S 2.03739 0.48672 -1.95364 33 2PX 0.13208 0.02823 -0.16004 34 2PY -0.14032 -0.05613 -0.29061 35 2PZ 0.00000 0.00000 0.00000 36 3S 0.34742 0.22858 -1.82731 37 3PX 0.18254 0.11754 -0.08471 38 3PY -0.04791 0.21183 0.41456 39 3PZ 0.00001 0.00000 -0.00001 40 4XX -1.31734 -0.31570 1.44866 41 4YY -1.16490 -0.24785 1.67977 42 4ZZ -1.14964 -0.20599 1.19101 43 4XY -0.01520 0.00716 -0.07839 44 4XZ -0.00001 0.00000 0.00001 45 4YZ -0.00001 0.00000 -0.00001 46 4 H 1S 0.07369 0.10422 0.00000 47 2S 0.10684 -0.52584 0.00001 48 5 H 1S 0.20249 0.00354 0.14263 49 2S -0.26590 -0.17194 -0.30360 50 6 H 1S 0.20249 0.00354 -0.14263 51 2S -0.26590 -0.17194 0.30360 52 7 H 1S 0.07367 0.10423 0.00000 53 2S 0.10682 -0.52582 -0.00001 54 8 O 1S -0.15646 0.07380 -0.06007 55 2S -0.23944 -0.06554 0.04661 56 2PX 0.04533 -0.02002 -0.05110 57 2PY 0.05125 -0.07058 0.05669 58 2PZ -0.00001 0.00001 -0.00001 59 3S 2.10791 -0.79673 0.62156 60 3PX 0.17312 -0.04534 -0.31052 61 3PY -0.50936 -0.14377 -0.02765 62 3PZ 0.00004 0.00000 0.00001 63 4XX -0.30165 0.36159 -0.47158 64 4YY -0.47818 0.49069 -0.22507 65 4ZZ -0.59297 0.15653 -0.12355 66 4XY -0.08747 0.18160 0.15527 67 4XZ 0.00001 -0.00001 -0.00002 68 4YZ -0.00002 -0.00002 0.00000 69 9 O 1S -0.15646 0.07380 0.06007 70 2S -0.23944 -0.06554 -0.04661 71 2PX 0.04533 -0.02002 0.05110 72 2PY -0.05125 0.07058 0.05669 73 2PZ -0.00001 0.00001 0.00001 74 3S 2.10791 -0.79673 -0.62156 75 3PX 0.17312 -0.04534 0.31052 76 3PY 0.50936 0.14377 -0.02764 77 3PZ 0.00007 0.00001 0.00001 78 4XX -0.30165 0.36159 0.47158 79 4YY -0.47818 0.49069 0.22507 80 4ZZ -0.59297 0.15653 0.12355 81 4XY 0.08747 -0.18160 0.15527 82 4XZ 0.00003 -0.00001 0.00004 83 4YZ 0.00003 0.00003 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04964 2 2S -0.06519 0.34333 3 2PX 0.02151 -0.03671 0.38187 4 2PY 0.00000 0.00000 0.00000 0.29192 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.47093 6 3S -0.14887 0.25884 -0.07300 0.00000 0.00001 7 3PX 0.01591 -0.03159 0.13598 0.00000 0.00001 8 3PY 0.00000 0.00000 0.00000 0.07080 0.00000 9 3PZ 0.00000 0.00001 0.00000 0.00000 0.15934 10 4XX -0.01723 -0.00085 0.00484 0.00000 0.00000 11 4YY -0.01311 -0.01014 0.02271 0.00000 0.00000 12 4ZZ -0.01829 0.00086 -0.02445 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 0.02897 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.02717 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00335 0.00808 0.01516 -0.00240 0.00000 17 2S 0.00693 -0.01999 -0.03650 0.00488 0.00000 18 2PX -0.00844 0.02063 0.03583 -0.04933 0.00000 19 2PY 0.00849 -0.02910 -0.02131 -0.01997 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01955 21 3S 0.00798 -0.01715 -0.06433 -0.01712 0.00000 22 3PX -0.00476 0.00503 0.02196 -0.04016 0.00000 23 3PY 0.00532 -0.00998 0.00617 -0.03057 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01311 25 4XX -0.00102 0.00323 0.01003 -0.00301 0.00000 26 4YY 0.00099 -0.00234 -0.00432 0.00342 0.00000 27 4ZZ -0.00061 0.00095 0.00041 -0.00154 0.00000 28 4XY 0.00235 -0.00546 -0.00841 0.01181 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 3 C 1S -0.00335 0.00808 0.01516 0.00240 0.00000 32 2S 0.00693 -0.01999 -0.03650 -0.00488 0.00000 33 2PX -0.00844 0.02063 0.03583 0.04933 0.00000 34 2PY -0.00849 0.02910 0.02131 -0.01997 0.00000 35 2PZ 0.00000 -0.00001 0.00000 0.00001 -0.01955 36 3S 0.00798 -0.01715 -0.06433 0.01712 0.00000 37 3PX -0.00476 0.00503 0.02196 0.04016 0.00000 38 3PY -0.00532 0.00998 -0.00617 -0.03057 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 -0.01311 40 4XX -0.00102 0.00323 0.01003 0.00301 0.00000 41 4YY 0.00099 -0.00234 -0.00432 -0.00342 0.00000 42 4ZZ -0.00061 0.00095 0.00041 0.00154 0.00000 43 4XY -0.00235 0.00546 0.00841 0.01181 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 46 4 H 1S -0.05985 0.12376 -0.14155 0.00000 0.23947 47 2S -0.01158 0.03428 -0.09991 0.00000 0.20930 48 5 H 1S -0.00796 0.02156 0.02968 -0.02999 0.00000 49 2S -0.00840 0.02555 0.04924 -0.03155 0.00000 50 6 H 1S -0.00796 0.02156 0.02968 0.02999 0.00000 51 2S -0.00840 0.02555 0.04924 0.03155 0.00000 52 7 H 1S -0.05985 0.12376 -0.14160 0.00000 -0.23944 53 2S -0.01159 0.03428 -0.09995 0.00000 -0.20927 54 8 O 1S 0.00338 -0.00166 -0.02125 -0.02732 0.00000 55 2S -0.00591 0.00169 0.05098 0.06526 0.00000 56 2PX 0.03517 -0.07163 -0.10950 -0.18505 0.00001 57 2PY 0.05911 -0.13030 -0.20156 -0.22072 0.00001 58 2PZ 0.00000 0.00001 0.00001 0.00001 0.00093 59 3S 0.01993 -0.05221 0.04083 0.03673 0.00000 60 3PX 0.01029 -0.02241 -0.05450 -0.08176 0.00000 61 3PY 0.03533 -0.07568 -0.11876 -0.13503 0.00001 62 3PZ 0.00000 0.00000 0.00000 0.00001 -0.02378 63 4XX -0.00057 0.00020 -0.01066 -0.00126 0.00000 64 4YY -0.00725 0.01336 0.01607 0.01102 0.00000 65 4ZZ 0.00159 -0.00246 -0.00377 -0.00270 0.00000 66 4XY -0.00467 0.00880 0.00159 0.00561 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00749 69 9 O 1S 0.00338 -0.00166 -0.02125 0.02732 0.00000 70 2S -0.00591 0.00169 0.05098 -0.06526 -0.00001 71 2PX 0.03517 -0.07163 -0.10950 0.18505 0.00001 72 2PY -0.05911 0.13030 0.20156 -0.22072 -0.00002 73 2PZ 0.00000 0.00001 0.00001 -0.00002 0.00093 74 3S 0.01993 -0.05221 0.04083 -0.03673 0.00000 75 3PX 0.01029 -0.02241 -0.05450 0.08176 0.00001 76 3PY -0.03533 0.07568 0.11876 -0.13503 -0.00001 77 3PZ 0.00000 0.00001 0.00001 -0.00001 -0.02378 78 4XX -0.00057 0.00020 -0.01066 0.00126 0.00000 79 4YY -0.00725 0.01336 0.01607 -0.01102 0.00000 80 4ZZ 0.00159 -0.00246 -0.00377 0.00270 0.00000 81 4XY 0.00467 -0.00880 -0.00159 0.00561 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00749 6 7 8 9 10 6 3S 0.22855 7 3PX -0.03128 0.05293 8 3PY 0.00000 0.00000 0.02554 9 3PZ 0.00001 0.00000 0.00000 0.06686 10 4XX -0.00019 0.00132 0.00000 0.00000 0.00146 11 4YY -0.01287 0.00766 0.00000 0.00000 -0.00083 12 4ZZ 0.00598 -0.00814 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00483 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00454 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01117 0.01096 -0.00163 0.00000 -0.00151 17 2S -0.01417 -0.01846 0.00508 0.00000 0.00384 18 2PX 0.03347 0.02318 -0.04528 0.00000 -0.01231 19 2PY -0.04306 -0.01786 -0.00144 0.00000 -0.00204 20 2PZ 0.00000 0.00001 0.00000 -0.02504 0.00000 21 3S -0.00422 -0.02424 -0.00674 0.00000 0.00010 22 3PX 0.00243 0.00862 -0.01218 0.00000 -0.00350 23 3PY -0.01396 0.00003 -0.00441 0.00000 -0.00028 24 3PZ 0.00000 0.00001 0.00000 -0.02233 0.00000 25 4XX 0.00043 0.00301 0.00167 0.00000 0.00078 26 4YY -0.00134 -0.00149 -0.00106 0.00000 -0.00032 27 4ZZ 0.00133 0.00067 -0.00095 0.00000 -0.00045 28 4XY -0.00581 -0.00355 0.00567 0.00000 -0.00012 29 4XZ 0.00000 0.00000 0.00000 -0.00324 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00188 0.00000 31 3 C 1S 0.01117 0.01096 0.00163 0.00000 -0.00151 32 2S -0.01417 -0.01846 -0.00508 0.00000 0.00384 33 2PX 0.03347 0.02318 0.04528 0.00000 -0.01231 34 2PY 0.04306 0.01786 -0.00144 0.00000 0.00204 35 2PZ 0.00000 0.00001 0.00001 -0.02504 0.00000 36 3S -0.00422 -0.02424 0.00674 0.00000 0.00010 37 3PX 0.00243 0.00862 0.01218 0.00000 -0.00350 38 3PY 0.01396 -0.00003 -0.00441 0.00000 0.00028 39 3PZ 0.00000 0.00001 0.00000 -0.02233 0.00000 40 4XX 0.00043 0.00301 -0.00167 0.00000 0.00078 41 4YY -0.00134 -0.00149 0.00106 0.00000 -0.00032 42 4ZZ 0.00133 0.00067 0.00095 0.00000 -0.00045 43 4XY 0.00581 0.00355 0.00567 0.00000 0.00012 44 4XZ 0.00000 0.00000 0.00000 -0.00324 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00188 0.00000 46 4 H 1S 0.11169 -0.05637 0.00000 0.06856 -0.00036 47 2S 0.03605 -0.03784 0.00000 0.04359 -0.00008 48 5 H 1S 0.03217 0.01672 -0.02384 0.00000 -0.00181 49 2S 0.03194 0.02358 -0.02401 0.00000 -0.00064 50 6 H 1S 0.03217 0.01672 0.02384 0.00000 -0.00181 51 2S 0.03194 0.02358 0.02401 0.00000 -0.00064 52 7 H 1S 0.11169 -0.05640 0.00000 -0.06855 -0.00035 53 2S 0.03604 -0.03786 0.00000 -0.04359 -0.00008 54 8 O 1S 0.02934 0.00297 -0.00264 0.00000 0.00105 55 2S -0.07508 -0.00726 0.00253 0.00000 -0.00161 56 2PX -0.03756 -0.03800 -0.07735 0.00000 0.01368 57 2PY -0.09588 -0.06805 -0.02018 0.00000 -0.01218 58 2PZ 0.00000 0.00000 0.00001 0.07507 0.00000 59 3S -0.13232 -0.01286 -0.00497 0.00000 -0.00704 60 3PX -0.00479 -0.01848 -0.03807 0.00000 0.00770 61 3PY -0.05627 -0.04019 -0.00946 0.00000 -0.00760 62 3PZ 0.00000 0.00000 0.00000 0.04758 0.00000 63 4XX 0.00116 -0.00394 -0.00029 0.00000 0.00008 64 4YY 0.00978 0.00521 0.00123 0.00000 0.00093 65 4ZZ 0.00019 -0.00046 0.00020 0.00000 -0.00021 66 4XY 0.00630 0.00043 0.00323 0.00000 -0.00086 67 4XZ 0.00000 0.00000 0.00000 -0.00185 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 69 9 O 1S 0.02934 0.00297 0.00264 0.00000 0.00105 70 2S -0.07508 -0.00726 -0.00253 0.00000 -0.00161 71 2PX -0.03756 -0.03800 0.07735 0.00000 0.01368 72 2PY 0.09588 0.06805 -0.02018 -0.00001 0.01218 73 2PZ 0.00000 0.00000 -0.00001 0.07507 0.00000 74 3S -0.13232 -0.01286 0.00497 0.00000 -0.00704 75 3PX -0.00479 -0.01848 0.03807 0.00000 0.00770 76 3PY 0.05627 0.04019 -0.00946 -0.00001 0.00760 77 3PZ 0.00000 0.00000 -0.00001 0.04758 0.00000 78 4XX 0.00116 -0.00394 0.00029 0.00000 0.00008 79 4YY 0.00978 0.00521 -0.00123 0.00000 0.00093 80 4ZZ 0.00019 -0.00046 -0.00020 0.00000 -0.00021 81 4XY -0.00630 -0.00043 0.00323 0.00000 0.00086 82 4XZ 0.00000 0.00000 0.00000 -0.00185 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00528 0.00000 11 12 13 14 15 11 4YY 0.00339 12 4ZZ -0.00176 0.00188 13 4XY 0.00000 0.00000 0.00354 14 4XZ 0.00000 0.00000 0.00000 0.00332 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 C 1S 0.00233 -0.00108 0.00084 0.00000 0.00000 17 2S -0.00507 0.00231 -0.00188 0.00000 0.00000 18 2PX 0.01137 -0.00337 0.00374 0.00000 0.00000 19 2PY 0.00509 -0.00222 -0.00173 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00035 -0.00679 21 3S -0.00420 0.00396 -0.00101 0.00000 0.00000 22 3PX 0.00487 -0.00211 -0.00381 0.00000 0.00000 23 3PY 0.00181 -0.00123 -0.00305 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00240 -0.00509 25 4XX -0.00008 -0.00048 -0.00103 0.00000 0.00000 26 4YY 0.00009 0.00019 0.00086 0.00000 0.00000 27 4ZZ 0.00034 -0.00004 0.00010 0.00000 0.00000 28 4XY 0.00000 0.00040 0.00038 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00080 30 4YZ 0.00000 0.00000 0.00000 -0.00056 0.00056 31 3 C 1S 0.00233 -0.00108 -0.00084 0.00000 0.00000 32 2S -0.00507 0.00231 0.00188 0.00000 0.00000 33 2PX 0.01137 -0.00337 -0.00374 0.00000 0.00000 34 2PY -0.00509 0.00222 -0.00173 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00035 0.00679 36 3S -0.00420 0.00396 0.00101 0.00000 0.00000 37 3PX 0.00487 -0.00211 0.00381 0.00000 0.00000 38 3PY -0.00181 0.00123 -0.00305 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00240 0.00509 40 4XX -0.00008 -0.00048 0.00103 0.00000 0.00000 41 4YY 0.00009 0.00019 -0.00086 0.00000 0.00000 42 4ZZ 0.00034 -0.00004 -0.00010 0.00000 0.00000 43 4XY 0.00000 -0.00040 0.00038 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00121 -0.00080 45 4YZ 0.00000 0.00000 0.00000 0.00056 0.00056 46 4 H 1S -0.01225 0.00920 0.00000 -0.01834 0.00000 47 2S -0.00752 0.00645 0.00000 -0.02184 0.00000 48 5 H 1S 0.00067 -0.00069 0.00046 0.00000 0.00000 49 2S 0.00085 -0.00180 0.00077 0.00000 0.00000 50 6 H 1S 0.00067 -0.00069 -0.00046 0.00000 0.00000 51 2S 0.00085 -0.00180 -0.00077 0.00000 0.00000 52 7 H 1S -0.01225 0.00920 0.00000 0.01834 0.00000 53 2S -0.00752 0.00645 0.00000 0.02184 0.00000 54 8 O 1S -0.00621 0.00360 -0.00584 0.00000 0.00000 55 2S 0.01489 -0.00790 0.01392 0.00000 0.00000 56 2PX -0.02059 0.01075 -0.00949 0.00000 0.00000 57 2PY 0.00355 0.01002 -0.02878 0.00000 0.00000 58 2PZ 0.00000 -0.00001 0.00000 0.02767 0.02412 59 3S 0.02316 -0.00948 0.01170 0.00000 0.00000 60 3PX -0.01192 0.00576 -0.00320 0.00000 0.00000 61 3PY 0.00255 0.00576 -0.01825 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.02146 0.01693 63 4XX -0.00079 0.00073 -0.00003 0.00000 0.00000 64 4YY -0.00026 -0.00083 0.00135 0.00000 0.00000 65 4ZZ -0.00025 0.00033 -0.00057 0.00000 0.00000 66 4XY 0.00082 -0.00027 0.00008 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00087 0.00042 68 4YZ 0.00000 0.00000 0.00000 -0.00066 -0.00098 69 9 O 1S -0.00621 0.00360 0.00584 0.00000 0.00000 70 2S 0.01489 -0.00790 -0.01392 0.00000 0.00000 71 2PX -0.02059 0.01075 0.00949 0.00000 0.00000 72 2PY -0.00355 -0.01002 -0.02878 0.00000 0.00000 73 2PZ 0.00000 -0.00001 0.00000 0.02767 -0.02412 74 3S 0.02316 -0.00948 -0.01170 0.00000 0.00000 75 3PX -0.01192 0.00576 0.00320 0.00000 0.00000 76 3PY -0.00255 -0.00576 -0.01825 0.00000 0.00000 77 3PZ 0.00000 -0.00001 0.00000 0.02146 -0.01693 78 4XX -0.00079 0.00073 0.00003 0.00000 0.00000 79 4YY -0.00026 -0.00083 -0.00135 0.00000 0.00000 80 4ZZ -0.00025 0.00033 0.00057 0.00000 0.00000 81 4XY -0.00082 0.00027 0.00008 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00087 -0.00042 83 4YZ 0.00000 0.00000 0.00000 0.00066 -0.00098 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.06541 0.33366 18 2PX -0.01823 0.03015 0.34319 19 2PY -0.00922 0.01672 -0.04570 0.43229 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 21 3S -0.14245 0.24437 0.07550 0.00022 0.00001 22 3PX -0.02341 0.04643 0.08175 -0.01511 -0.00001 23 3PY -0.00301 -0.00067 -0.01634 0.10156 0.00000 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.26481 25 4XX -0.01794 -0.00068 -0.01495 -0.02060 0.00000 26 4YY -0.01933 0.00147 0.01026 0.00860 0.00000 27 4ZZ -0.01087 -0.01801 0.00301 0.00142 0.00000 28 4XY 0.00388 -0.00792 -0.02067 0.00396 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00108 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01494 31 3 C 1S 0.02201 -0.04484 -0.00125 -0.08918 0.00000 32 2S -0.04484 0.08300 0.00276 0.18013 0.00000 33 2PX -0.00125 0.00276 0.04479 0.01428 -0.00001 34 2PY 0.08918 -0.18013 -0.01428 -0.31166 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.33470 36 3S -0.00737 0.02999 -0.01312 0.14236 0.00000 37 3PX 0.00639 -0.01360 0.03369 0.02574 -0.00001 38 3PY 0.00877 -0.02580 -0.00009 -0.07200 0.00000 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.21835 40 4XX 0.00472 -0.01101 0.00125 -0.01645 0.00000 41 4YY -0.00535 0.01013 -0.00204 0.00646 0.00000 42 4ZZ 0.00211 -0.00446 0.00067 -0.00676 0.00000 43 4XY 0.00076 -0.00192 -0.00967 0.00472 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02007 46 4 H 1S -0.00407 0.00939 -0.01751 -0.00644 0.00534 47 2S -0.00420 0.01019 -0.02229 0.00119 0.03149 48 5 H 1S -0.06804 0.13472 0.18523 -0.18490 0.00000 49 2S -0.01815 0.04269 0.14339 -0.15501 0.00000 50 6 H 1S 0.01722 -0.03805 -0.00461 -0.04674 0.00000 51 2S 0.01903 -0.03982 -0.02300 -0.07949 0.00000 52 7 H 1S -0.00407 0.00940 -0.01752 -0.00644 -0.00534 53 2S -0.00420 0.01020 -0.02231 0.00119 -0.03147 54 8 O 1S -0.00189 0.00439 -0.00994 0.00244 0.00000 55 2S 0.00789 -0.01541 0.02189 -0.01975 0.00000 56 2PX 0.00761 -0.01737 -0.01683 -0.05822 0.00000 57 2PY -0.02384 0.05837 -0.02843 0.05202 0.00000 58 2PZ 0.00000 0.00000 0.00001 0.00000 -0.16146 59 3S -0.00275 -0.00112 0.06594 0.02842 -0.00001 60 3PX 0.00532 -0.01027 -0.00697 -0.03674 0.00000 61 3PY -0.01461 0.03915 -0.02545 0.03250 0.00000 62 3PZ 0.00000 0.00000 0.00001 0.00000 -0.15000 63 4XX 0.00078 -0.00054 -0.00238 -0.00200 0.00000 64 4YY 0.00136 -0.00256 -0.00054 -0.00242 0.00000 65 4ZZ 0.00107 -0.00121 -0.00092 -0.00444 0.00000 66 4XY 0.00137 -0.00312 0.00186 -0.00727 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 69 9 O 1S 0.00626 -0.00688 0.03615 0.00988 0.00000 70 2S -0.00901 0.00847 -0.08373 -0.03399 -0.00001 71 2PX -0.06658 0.14034 -0.30579 -0.13841 -0.00002 72 2PY -0.02666 0.05784 -0.12391 -0.04331 -0.00001 73 2PZ -0.00001 0.00001 -0.00003 -0.00001 0.05845 74 3S -0.00073 -0.01556 -0.06844 0.03390 -0.00001 75 3PX -0.03500 0.07082 -0.16323 -0.07396 -0.00001 76 3PY -0.02256 0.04506 -0.08705 -0.03093 -0.00001 77 3PZ 0.00000 0.00001 -0.00002 -0.00001 0.00439 78 4XX -0.00576 0.00962 -0.00053 -0.00938 0.00000 79 4YY -0.00053 0.00115 -0.00681 -0.00070 0.00000 80 4ZZ 0.00347 -0.00494 0.00453 -0.00299 0.00000 81 4XY -0.00601 0.01132 -0.01674 0.00400 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.01096 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00709 21 22 23 24 25 21 3S 0.22209 22 3PX 0.04494 0.03434 23 3PY 0.00728 -0.00169 0.03244 24 3PZ 0.00001 -0.00001 0.00000 0.17977 25 4XX -0.00318 -0.00093 -0.00365 0.00000 0.00269 26 4YY 0.00283 0.00079 0.00060 0.00000 -0.00120 27 4ZZ -0.01095 -0.00144 0.00083 0.00000 -0.00025 28 4XY -0.01101 -0.00547 -0.00063 0.00000 0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01021 0.00000 31 3 C 1S -0.00737 0.00639 -0.00877 0.00000 0.00472 32 2S 0.02999 -0.01360 0.02580 0.00000 -0.01101 33 2PX -0.01312 0.03369 0.00009 -0.00001 0.00125 34 2PY -0.14236 -0.02574 -0.07200 0.00000 0.01645 35 2PZ 0.00001 -0.00001 0.00000 0.21835 0.00000 36 3S -0.02239 -0.01488 0.00936 0.00000 -0.00894 37 3PX -0.01488 0.00474 0.00097 -0.00001 -0.00289 38 3PY -0.00936 -0.00097 -0.00998 0.00000 0.00423 39 3PZ 0.00000 0.00000 0.00000 0.14490 0.00000 40 4XX -0.00894 -0.00289 -0.00423 0.00000 0.00069 41 4YY 0.00773 0.00220 0.00209 0.00000 0.00002 42 4ZZ -0.00203 0.00106 -0.00110 0.00000 0.00037 43 4XY -0.00798 -0.00239 -0.00050 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00590 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01406 0.00000 46 4 H 1S 0.01675 -0.00972 -0.00626 0.00901 -0.00166 47 2S 0.01454 -0.00935 -0.00262 0.03273 -0.00151 48 5 H 1S 0.13010 0.06114 -0.04483 0.00000 0.00212 49 2S 0.05378 0.03810 -0.03591 0.00000 0.00203 50 6 H 1S -0.05943 -0.00609 -0.01983 0.00000 0.00412 51 2S -0.05456 -0.00554 -0.02220 0.00000 0.00734 52 7 H 1S 0.01676 -0.00972 -0.00627 -0.00901 -0.00166 53 2S 0.01455 -0.00936 -0.00262 -0.03272 -0.00151 54 8 O 1S -0.02146 -0.00028 -0.00868 0.00000 0.00006 55 2S 0.04431 -0.00422 0.01671 0.00000 0.00025 56 2PX -0.00910 -0.03238 -0.01402 0.00000 -0.00107 57 2PY 0.12148 0.04196 0.05601 0.00000 0.00121 58 2PZ 0.00000 0.00001 0.00000 -0.15095 0.00000 59 3S 0.08049 0.01688 0.03657 -0.00001 -0.00376 60 3PX -0.00723 -0.01941 -0.01069 0.00000 -0.00072 61 3PY 0.07870 0.02642 0.03703 0.00000 0.00159 62 3PZ 0.00000 0.00001 0.00000 -0.13077 0.00000 63 4XX -0.00017 -0.00169 -0.00089 0.00000 -0.00009 64 4YY -0.00726 -0.00218 -0.00266 0.00000 0.00028 65 4ZZ -0.00099 0.00052 -0.00101 0.00000 0.00026 66 4XY -0.00107 0.00207 -0.00112 0.00000 0.00058 67 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 69 9 O 1S 0.02879 -0.00759 0.01343 0.00000 -0.00614 70 2S -0.07824 0.02237 -0.02921 0.00000 0.01483 71 2PX 0.07016 -0.07136 -0.03789 0.00000 0.01794 72 2PY 0.05002 0.01595 0.04480 0.00000 0.02289 73 2PZ 0.00001 -0.00001 0.00000 0.01409 0.00000 74 3S -0.10506 0.02689 -0.02196 0.00000 0.00994 75 3PX 0.03515 -0.03707 -0.01805 0.00000 0.01014 76 3PY 0.03980 0.00952 0.02847 0.00000 0.01499 77 3PZ 0.00001 -0.00001 0.00000 -0.01490 0.00000 78 4XX 0.00775 0.00072 -0.00294 0.00000 0.00033 79 4YY 0.00066 0.00022 0.00288 0.00000 0.00126 80 4ZZ -0.00130 -0.00078 -0.00071 0.00000 -0.00049 81 4XY 0.00677 -0.00321 0.00145 0.00000 0.00056 82 4XZ 0.00000 0.00000 0.00000 0.00684 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00371 0.00000 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00023 0.00119 28 4XY -0.00035 0.00011 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00073 0.00117 31 3 C 1S -0.00535 0.00211 -0.00076 0.00000 0.00000 32 2S 0.01013 -0.00446 0.00192 0.00000 0.00000 33 2PX -0.00204 0.00067 0.00967 0.00000 0.00000 34 2PY -0.00646 0.00676 0.00472 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00619 0.02007 36 3S 0.00773 -0.00203 0.00798 0.00000 0.00000 37 3PX 0.00220 0.00106 0.00239 0.00000 0.00000 38 3PY -0.00209 0.00110 -0.00050 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00590 0.01406 40 4XX 0.00002 0.00037 -0.00048 0.00000 0.00000 41 4YY -0.00014 -0.00046 0.00028 0.00000 0.00000 42 4ZZ -0.00046 0.00029 0.00009 0.00000 0.00000 43 4XY -0.00028 -0.00009 0.00123 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00041 0.00013 45 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00075 46 4 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 47 2S 0.00059 -0.00043 0.00198 0.00687 0.00469 48 5 H 1S 0.00173 -0.00585 -0.01630 0.00000 0.00000 49 2S 0.00089 -0.00145 -0.01328 0.00000 0.00000 50 6 H 1S -0.00020 0.00083 0.00775 0.00000 0.00000 51 2S -0.00317 0.00076 0.00603 0.00000 0.00000 52 7 H 1S 0.00039 -0.00022 0.00092 -0.00318 -0.00219 53 2S 0.00059 -0.00043 0.00198 -0.00686 -0.00469 54 8 O 1S -0.00128 -0.00031 0.00046 0.00000 0.00000 55 2S 0.00201 0.00072 -0.00069 0.00000 0.00000 56 2PX 0.00427 -0.00007 -0.01023 0.00000 0.00000 57 2PY -0.00631 -0.00028 0.00534 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00623 -0.00052 59 3S 0.00339 0.00136 -0.00131 0.00000 0.00000 60 3PX 0.00239 -0.00002 -0.00589 0.00000 0.00000 61 3PY -0.00475 -0.00036 0.00351 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.00497 -0.00233 63 4XX 0.00020 -0.00002 0.00042 0.00000 0.00000 64 4YY 0.00009 -0.00007 -0.00053 0.00000 0.00000 65 4ZZ -0.00027 0.00007 0.00023 0.00000 0.00000 66 4XY -0.00051 0.00019 0.00052 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00045 68 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 69 9 O 1S 0.00203 0.00227 -0.00693 0.00000 0.00000 70 2S -0.00459 -0.00461 0.01579 0.00000 0.00000 71 2PX -0.00924 -0.01221 0.01899 0.00000 0.00000 72 2PY -0.01703 -0.00440 -0.01406 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.03206 -0.01874 74 3S -0.00161 -0.00300 0.02234 0.00000 0.00000 75 3PX -0.00554 -0.00622 0.00896 0.00000 0.00000 76 3PY -0.01115 -0.00326 -0.00805 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.02310 -0.01512 78 4XX -0.00001 -0.00056 0.00011 0.00000 0.00000 79 4YY -0.00094 -0.00015 -0.00110 0.00000 0.00000 80 4ZZ 0.00022 0.00036 -0.00018 0.00000 0.00000 81 4XY -0.00037 -0.00077 0.00068 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00048 0.00013 83 4YZ 0.00000 0.00000 0.00000 -0.00126 -0.00051 31 32 33 34 35 31 3 C 1S 2.05160 32 2S -0.06541 0.33366 33 2PX -0.01823 0.03015 0.34319 34 2PY 0.00922 -0.01672 0.04570 0.43229 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.39660 36 3S -0.14245 0.24437 0.07550 -0.00022 0.00001 37 3PX -0.02341 0.04643 0.08175 0.01511 -0.00001 38 3PY 0.00301 0.00067 0.01634 0.10156 0.00000 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.26481 40 4XX -0.01794 -0.00068 -0.01495 0.02060 0.00000 41 4YY -0.01933 0.00147 0.01026 -0.00860 0.00000 42 4ZZ -0.01087 -0.01801 0.00301 -0.00142 0.00000 43 4XY -0.00388 0.00792 0.02067 0.00396 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00108 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01494 46 4 H 1S -0.00407 0.00939 -0.01751 0.00644 0.00534 47 2S -0.00420 0.01019 -0.02229 -0.00119 0.03149 48 5 H 1S 0.01722 -0.03805 -0.00461 0.04674 0.00000 49 2S 0.01903 -0.03982 -0.02300 0.07949 0.00000 50 6 H 1S -0.06804 0.13472 0.18523 0.18490 0.00001 51 2S -0.01815 0.04269 0.14339 0.15501 0.00001 52 7 H 1S -0.00407 0.00940 -0.01752 0.00644 -0.00534 53 2S -0.00420 0.01020 -0.02231 -0.00119 -0.03147 54 8 O 1S 0.00626 -0.00688 0.03615 -0.00988 0.00000 55 2S -0.00901 0.00847 -0.08373 0.03399 0.00000 56 2PX -0.06658 0.14034 -0.30579 0.13841 -0.00001 57 2PY 0.02666 -0.05784 0.12391 -0.04331 0.00001 58 2PZ 0.00000 0.00001 -0.00001 0.00000 0.05845 59 3S -0.00073 -0.01556 -0.06844 -0.03390 -0.00002 60 3PX -0.03500 0.07082 -0.16323 0.07396 0.00000 61 3PY 0.02256 -0.04506 0.08705 -0.03093 0.00001 62 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00439 63 4XX -0.00576 0.00962 -0.00053 0.00938 0.00000 64 4YY -0.00053 0.00115 -0.00681 0.00070 0.00000 65 4ZZ 0.00347 -0.00494 0.00453 0.00299 0.00000 66 4XY 0.00601 -0.01132 0.01674 0.00400 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.01096 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00709 69 9 O 1S -0.00189 0.00439 -0.00994 -0.00244 0.00000 70 2S 0.00789 -0.01541 0.02189 0.01975 0.00000 71 2PX 0.00761 -0.01737 -0.01683 0.05822 0.00000 72 2PY 0.02384 -0.05837 0.02843 0.05202 0.00001 73 2PZ 0.00000 0.00000 0.00001 0.00000 -0.16146 74 3S -0.00275 -0.00112 0.06594 -0.02842 0.00001 75 3PX 0.00532 -0.01027 -0.00697 0.03674 0.00001 76 3PY 0.01461 -0.03915 0.02545 0.03250 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 -0.15000 78 4XX 0.00078 -0.00054 -0.00238 0.00200 0.00000 79 4YY 0.00136 -0.00256 -0.00054 0.00242 0.00000 80 4ZZ 0.00107 -0.00121 -0.00092 0.00444 0.00000 81 4XY -0.00137 0.00312 -0.00186 -0.00727 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00187 36 37 38 39 40 36 3S 0.22209 37 3PX 0.04494 0.03434 38 3PY -0.00728 0.00169 0.03244 39 3PZ 0.00000 -0.00001 0.00000 0.17977 40 4XX -0.00318 -0.00093 0.00365 0.00000 0.00269 41 4YY 0.00283 0.00079 -0.00060 0.00000 -0.00120 42 4ZZ -0.01095 -0.00144 -0.00083 0.00000 -0.00025 43 4XY 0.01101 0.00547 -0.00063 0.00000 -0.00057 44 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01021 0.00000 46 4 H 1S 0.01675 -0.00972 0.00626 0.00901 -0.00166 47 2S 0.01454 -0.00936 0.00262 0.03273 -0.00151 48 5 H 1S -0.05943 -0.00609 0.01983 0.00000 0.00412 49 2S -0.05456 -0.00554 0.02220 0.00000 0.00734 50 6 H 1S 0.13010 0.06114 0.04483 0.00000 0.00212 51 2S 0.05378 0.03810 0.03591 0.00001 0.00203 52 7 H 1S 0.01676 -0.00972 0.00627 -0.00901 -0.00166 53 2S 0.01455 -0.00935 0.00262 -0.03271 -0.00151 54 8 O 1S 0.02879 -0.00759 -0.01343 0.00000 -0.00614 55 2S -0.07824 0.02237 0.02921 0.00000 0.01483 56 2PX 0.07016 -0.07136 0.03789 0.00000 0.01794 57 2PY -0.05002 -0.01595 0.04480 0.00000 -0.02289 58 2PZ 0.00000 0.00000 0.00000 0.01409 0.00000 59 3S -0.10506 0.02689 0.02196 -0.00001 0.00994 60 3PX 0.03515 -0.03707 0.01805 0.00000 0.01014 61 3PY -0.03980 -0.00952 0.02847 0.00001 -0.01499 62 3PZ 0.00000 0.00000 0.00000 -0.01490 0.00000 63 4XX 0.00775 0.00072 0.00294 0.00000 0.00033 64 4YY 0.00066 0.00022 -0.00288 0.00000 0.00126 65 4ZZ -0.00130 -0.00078 0.00071 0.00000 -0.00049 66 4XY -0.00677 0.00321 0.00145 0.00000 -0.00056 67 4XZ 0.00000 0.00000 0.00000 0.00684 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00371 0.00000 69 9 O 1S -0.02146 -0.00028 0.00868 0.00000 0.00006 70 2S 0.04431 -0.00422 -0.01671 0.00000 0.00025 71 2PX -0.00910 -0.03238 0.01402 0.00000 -0.00107 72 2PY -0.12148 -0.04196 0.05601 0.00001 -0.00121 73 2PZ -0.00001 0.00002 0.00001 -0.15095 0.00000 74 3S 0.08049 0.01688 -0.03657 0.00000 -0.00376 75 3PX -0.00723 -0.01941 0.01069 0.00001 -0.00072 76 3PY -0.07870 -0.02642 0.03703 0.00000 -0.00159 77 3PZ 0.00000 0.00002 0.00000 -0.13077 0.00000 78 4XX -0.00017 -0.00169 0.00089 0.00000 -0.00009 79 4YY -0.00726 -0.00218 0.00266 0.00000 0.00028 80 4ZZ -0.00099 0.00052 0.00101 0.00000 0.00026 81 4XY 0.00107 -0.00207 -0.00112 0.00000 -0.00058 82 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00302 0.00000 41 42 43 44 45 41 4YY 0.00111 42 4ZZ 0.00023 0.00119 43 4XY 0.00035 -0.00011 0.00272 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 -0.00073 0.00117 46 4 H 1S 0.00039 -0.00022 -0.00092 0.00318 -0.00219 47 2S 0.00059 -0.00043 -0.00198 0.00687 -0.00469 48 5 H 1S -0.00020 0.00083 -0.00775 0.00000 0.00000 49 2S -0.00317 0.00076 -0.00603 0.00000 0.00000 50 6 H 1S 0.00173 -0.00585 0.01630 0.00000 0.00000 51 2S 0.00089 -0.00145 0.01328 0.00000 0.00000 52 7 H 1S 0.00039 -0.00022 -0.00092 -0.00318 0.00219 53 2S 0.00059 -0.00043 -0.00198 -0.00686 0.00469 54 8 O 1S 0.00203 0.00227 0.00693 0.00000 0.00000 55 2S -0.00459 -0.00461 -0.01579 0.00000 0.00000 56 2PX -0.00924 -0.01221 -0.01899 0.00000 0.00000 57 2PY 0.01703 0.00440 -0.01406 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.03206 0.01874 59 3S -0.00161 -0.00300 -0.02234 0.00000 0.00000 60 3PX -0.00554 -0.00622 -0.00896 0.00000 0.00000 61 3PY 0.01115 0.00326 -0.00805 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.02310 0.01512 63 4XX -0.00001 -0.00056 -0.00011 0.00000 0.00000 64 4YY -0.00094 -0.00015 0.00110 0.00000 0.00000 65 4ZZ 0.00022 0.00036 0.00018 0.00000 0.00000 66 4XY 0.00037 0.00077 0.00068 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00048 -0.00013 68 4YZ 0.00000 0.00000 0.00000 0.00126 -0.00051 69 9 O 1S -0.00128 -0.00031 -0.00046 0.00000 0.00000 70 2S 0.00201 0.00072 0.00069 0.00000 0.00000 71 2PX 0.00427 -0.00007 0.01023 0.00000 0.00000 72 2PY 0.00631 0.00028 0.00534 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00623 0.00052 74 3S 0.00339 0.00136 0.00131 0.00000 0.00000 75 3PX 0.00239 -0.00002 0.00589 0.00000 0.00000 76 3PY 0.00475 0.00036 0.00351 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00497 0.00233 78 4XX 0.00020 -0.00002 -0.00042 0.00000 0.00000 79 4YY 0.00009 -0.00007 0.00053 0.00000 0.00000 80 4ZZ -0.00027 0.00007 -0.00023 0.00000 0.00000 81 4XY 0.00051 -0.00019 0.00052 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00045 83 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00023 46 47 48 49 50 46 4 H 1S 0.22389 47 2S 0.17888 0.17953 48 5 H 1S -0.00413 -0.00979 0.21350 49 2S -0.00845 -0.01306 0.14951 0.11903 50 6 H 1S -0.00413 -0.00979 -0.00660 0.00063 0.21350 51 2S -0.00845 -0.01305 0.00063 0.00742 0.14951 52 7 H 1S -0.04369 -0.08640 -0.00414 -0.00846 -0.00414 53 2S -0.08640 -0.12103 -0.00979 -0.01306 -0.00979 54 8 O 1S 0.00968 0.00418 -0.00362 -0.00272 0.01485 55 2S -0.02276 -0.00998 0.01148 0.01115 -0.03175 56 2PX 0.02968 0.03762 0.03021 0.05153 -0.04024 57 2PY 0.01464 0.03414 -0.02500 -0.05938 -0.01992 58 2PZ -0.07197 -0.15661 0.00000 0.00000 0.00000 59 3S -0.04351 -0.01536 0.01334 0.00207 -0.07190 60 3PX 0.02026 0.02029 0.01928 0.03119 -0.02081 61 3PY 0.00851 0.01984 -0.01787 -0.03979 -0.01215 62 3PZ -0.06574 -0.12756 0.00000 0.00000 0.00000 63 4XX 0.00389 0.00295 -0.00098 -0.00082 0.00658 64 4YY -0.00025 -0.00255 0.00118 0.00344 0.00037 65 4ZZ 0.00041 0.00056 0.00043 0.00006 0.00105 66 4XY 0.00145 -0.00058 0.00134 0.00026 0.00475 67 4XZ -0.00473 -0.00498 0.00000 0.00000 0.00000 68 4YZ -0.00111 0.00241 0.00000 0.00000 0.00000 69 9 O 1S 0.00968 0.00418 0.01485 0.01829 -0.00362 70 2S -0.02276 -0.00998 -0.03175 -0.03843 0.01148 71 2PX 0.02968 0.03762 -0.04024 -0.06454 0.03021 72 2PY -0.01463 -0.03413 0.01992 0.02515 0.02500 73 2PZ -0.07197 -0.15661 0.00000 -0.00001 0.00000 74 3S -0.04351 -0.01535 -0.07190 -0.07530 0.01334 75 3PX 0.02026 0.02030 -0.02081 -0.03179 0.01928 76 3PY -0.00850 -0.01983 0.01215 0.01257 0.01787 77 3PZ -0.06574 -0.12756 0.00000 -0.00001 0.00000 78 4XX 0.00389 0.00295 0.00658 0.00289 -0.00098 79 4YY -0.00025 -0.00255 0.00037 0.00189 0.00118 80 4ZZ 0.00041 0.00056 0.00105 0.00181 0.00043 81 4XY -0.00145 0.00058 -0.00475 -0.00598 -0.00134 82 4XZ -0.00473 -0.00498 0.00000 0.00000 0.00000 83 4YZ 0.00111 -0.00242 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11903 52 7 H 1S -0.00846 0.22389 53 2S -0.01306 0.17887 0.17950 54 8 O 1S 0.01829 0.00968 0.00418 2.07541 55 2S -0.03843 -0.02277 -0.00998 -0.17825 0.50624 56 2PX -0.06454 0.02969 0.03762 0.01300 -0.02492 57 2PY -0.02515 0.01463 0.03414 -0.04039 0.07794 58 2PZ -0.00001 0.07196 0.15658 0.00000 0.00000 59 3S -0.07530 -0.04351 -0.01536 -0.24137 0.58638 60 3PX -0.03179 0.02026 0.02029 0.01161 -0.02272 61 3PY -0.01257 0.00850 0.01983 -0.02655 0.05216 62 3PZ -0.00001 0.06573 0.12754 0.00000 0.00000 63 4XX 0.00289 0.00389 0.00295 -0.01796 0.00325 64 4YY 0.00189 -0.00025 -0.00255 -0.01291 -0.00768 65 4ZZ 0.00181 0.00040 0.00056 -0.01143 -0.01063 66 4XY 0.00598 0.00145 -0.00058 -0.00209 0.00463 67 4XZ 0.00000 0.00473 0.00498 0.00000 0.00000 68 4YZ 0.00000 0.00111 -0.00241 0.00000 0.00000 69 9 O 1S -0.00272 0.00968 0.00418 0.00098 -0.00207 70 2S 0.01115 -0.02277 -0.00998 -0.00207 0.00567 71 2PX 0.05153 0.02969 0.03762 0.00985 -0.01684 72 2PY 0.05938 -0.01464 -0.03414 0.01025 -0.02611 73 2PZ 0.00000 0.07196 0.15658 0.00000 0.00000 74 3S 0.00207 -0.04352 -0.01536 -0.01252 0.02576 75 3PX 0.03119 0.02026 0.02029 0.01170 -0.02379 76 3PY 0.03979 -0.00850 -0.01984 0.00431 -0.01146 77 3PZ 0.00000 0.06573 0.12754 0.00000 0.00000 78 4XX -0.00082 0.00389 0.00295 0.00018 -0.00027 79 4YY 0.00344 -0.00025 -0.00255 0.00035 -0.00114 80 4ZZ 0.00006 0.00040 0.00056 -0.00023 0.00091 81 4XY -0.00026 -0.00145 0.00058 0.00119 -0.00278 82 4XZ 0.00000 0.00473 0.00498 0.00000 0.00000 83 4YZ 0.00000 -0.00111 0.00241 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53785 57 2PY -0.04222 0.65997 58 2PZ 0.00000 0.00001 0.83129 59 3S -0.07354 0.21059 -0.00001 0.72531 60 3PX 0.27718 -0.05500 0.00000 -0.05696 0.14537 61 3PY -0.04636 0.42007 0.00001 0.13588 -0.04470 62 3PZ 0.00000 0.00001 0.59635 0.00000 0.00000 63 4XX 0.01121 0.00513 0.00000 0.00226 0.00555 64 4YY -0.00063 -0.04129 0.00000 -0.01660 0.00188 65 4ZZ -0.00155 0.00691 0.00000 -0.01074 -0.00097 66 4XY -0.02487 0.00831 0.00000 0.00678 -0.01296 67 4XZ 0.00000 0.00000 0.01275 0.00000 0.00000 68 4YZ 0.00000 0.00000 -0.03290 0.00000 0.00000 69 9 O 1S 0.00985 -0.01025 0.00000 -0.01252 0.01170 70 2S -0.01684 0.02611 0.00000 0.02576 -0.02379 71 2PX -0.01270 0.00484 -0.00001 -0.08023 -0.00097 72 2PY -0.00484 0.13509 0.00000 -0.05998 -0.00489 73 2PZ -0.00001 0.00000 0.05012 0.00002 -0.00001 74 3S -0.08023 0.05998 0.00001 0.07936 -0.06239 75 3PX -0.00097 0.00489 -0.00001 -0.06239 0.00299 76 3PY -0.01165 0.10482 0.00000 -0.03022 -0.00825 77 3PZ -0.00001 0.00000 0.04794 0.00002 -0.00001 78 4XX 0.00480 0.00477 0.00000 -0.00070 0.00246 79 4YY -0.00067 -0.00225 0.00000 -0.00513 0.00011 80 4ZZ 0.00252 -0.00071 0.00000 0.00091 0.00158 81 4XY -0.00039 0.00397 0.00000 -0.00429 -0.00026 82 4XZ 0.00000 0.00000 -0.00085 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 61 62 63 64 65 61 3PY 0.26882 62 3PZ 0.00000 0.43289 63 4XX 0.00270 0.00000 0.00096 64 4YY -0.02586 0.00000 -0.00040 0.00297 65 4ZZ 0.00438 0.00000 0.00010 -0.00028 0.00056 66 4XY 0.00625 0.00000 -0.00028 -0.00033 0.00022 67 4XZ 0.00000 0.00858 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.02271 0.00000 0.00000 0.00000 69 9 O 1S -0.00431 0.00000 0.00018 0.00035 -0.00023 70 2S 0.01146 0.00000 -0.00027 -0.00114 0.00091 71 2PX 0.01165 -0.00001 0.00480 -0.00067 0.00252 72 2PY 0.10482 0.00000 -0.00477 0.00225 0.00071 73 2PZ 0.00000 0.04794 0.00000 0.00000 0.00000 74 3S 0.03022 0.00000 -0.00070 -0.00513 0.00091 75 3PX 0.00825 -0.00001 0.00246 0.00011 0.00158 76 3PY 0.07911 0.00000 -0.00276 0.00015 0.00069 77 3PZ 0.00000 0.04789 0.00000 0.00000 0.00000 78 4XX 0.00276 0.00000 0.00035 -0.00042 0.00014 79 4YY -0.00015 0.00000 -0.00042 0.00088 -0.00015 80 4ZZ -0.00069 0.00000 0.00014 -0.00015 0.00005 81 4XY 0.00308 0.00000 0.00002 -0.00017 0.00004 82 4XZ 0.00000 -0.00097 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00034 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00166 67 4XZ 0.00000 0.00057 68 4YZ 0.00000 -0.00051 0.00149 69 9 O 1S -0.00119 0.00000 0.00000 2.07541 70 2S 0.00278 0.00000 0.00000 -0.17825 0.50624 71 2PX 0.00039 0.00000 0.00000 0.01300 -0.02492 72 2PY 0.00397 0.00000 0.00000 0.04039 -0.07794 73 2PZ 0.00000 -0.00085 -0.00104 0.00001 -0.00001 74 3S 0.00429 0.00000 0.00000 -0.24137 0.58638 75 3PX 0.00026 0.00000 0.00000 0.01161 -0.02272 76 3PY 0.00308 0.00000 0.00000 0.02655 -0.05216 77 3PZ 0.00000 -0.00097 -0.00034 0.00000 -0.00001 78 4XX -0.00002 0.00000 0.00000 -0.01796 0.00325 79 4YY 0.00017 0.00000 0.00000 -0.01291 -0.00768 80 4ZZ -0.00004 0.00000 0.00000 -0.01143 -0.01063 81 4XY -0.00037 0.00000 0.00000 0.00209 -0.00463 82 4XZ 0.00000 0.00034 0.00004 0.00000 0.00000 83 4YZ 0.00000 -0.00004 -0.00019 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53785 72 2PY 0.04222 0.65997 73 2PZ -0.00001 -0.00002 0.83129 74 3S -0.07354 -0.21059 -0.00003 0.72531 75 3PX 0.27718 0.05500 -0.00001 -0.05696 0.14537 76 3PY 0.04636 0.42007 -0.00002 -0.13588 0.04470 77 3PZ -0.00001 -0.00002 0.59635 -0.00002 -0.00001 78 4XX 0.01121 -0.00513 0.00000 0.00226 0.00555 79 4YY -0.00063 0.04129 0.00000 -0.01660 0.00188 80 4ZZ -0.00155 -0.00691 0.00001 -0.01074 -0.00097 81 4XY 0.02487 0.00831 0.00000 -0.00678 0.01296 82 4XZ 0.00000 0.00000 0.01275 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.03290 0.00000 0.00000 76 77 78 79 80 76 3PY 0.26882 77 3PZ -0.00001 0.43289 78 4XX -0.00270 0.00000 0.00096 79 4YY 0.02586 0.00000 -0.00040 0.00297 80 4ZZ -0.00438 0.00000 0.00010 -0.00028 0.00056 81 4XY 0.00625 0.00000 0.00028 0.00033 -0.00022 82 4XZ 0.00000 0.00858 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.02271 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00051 0.00149 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04964 2 2S -0.01428 0.34333 3 2PX 0.00000 0.00000 0.38187 4 2PY 0.00000 0.00000 0.00000 0.29192 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47093 6 3S -0.02743 0.21025 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07747 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09079 10 4XX -0.00136 -0.00061 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00145 0.00061 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 -0.00020 -0.00071 -0.00003 0.00000 18 2PX 0.00000 -0.00040 -0.00127 -0.00061 0.00000 19 2PY 0.00000 -0.00018 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 21 3S 0.00008 -0.00144 -0.00576 0.00048 0.00000 22 3PX 0.00015 -0.00106 -0.00389 -0.00288 0.00000 23 3PY 0.00005 -0.00065 0.00044 -0.00097 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 25 4XX 0.00000 0.00006 0.00037 0.00004 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 0.00016 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 -0.00020 -0.00071 -0.00003 0.00000 33 2PX 0.00000 -0.00040 -0.00127 -0.00061 0.00000 34 2PY 0.00000 -0.00018 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3S 0.00008 -0.00144 -0.00576 0.00048 0.00000 37 3PX 0.00015 -0.00106 -0.00389 -0.00288 0.00000 38 3PY 0.00005 -0.00065 0.00044 -0.00097 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 40 4XX 0.00000 0.00006 0.00037 0.00004 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 0.00016 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 -0.00188 0.03316 0.02941 0.00000 0.07144 47 2S -0.00106 0.01618 0.01517 0.00000 0.04561 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00020 0.00052 0.00016 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00020 0.00052 0.00016 0.00000 52 7 H 1S -0.00188 0.03316 0.02943 0.00000 0.07142 53 2S -0.00106 0.01618 0.01517 0.00000 0.04559 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 55 2S -0.00001 0.00014 0.00455 0.00801 0.00000 56 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 57 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 59 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 60 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 61 3PY -0.00298 0.02915 0.02961 0.02034 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 63 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 64 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 65 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 66 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 70 2S -0.00001 0.00014 0.00455 0.00801 0.00000 71 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 72 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 74 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 75 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 76 3PY -0.00298 0.02915 0.02961 0.02034 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 78 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 79 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 80 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 81 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 6 7 8 9 10 6 3S 0.22855 7 3PX 0.00000 0.05293 8 3PY 0.00000 0.00000 0.02554 9 3PZ 0.00000 0.00000 0.00000 0.06686 10 4XX -0.00012 0.00000 0.00000 0.00000 0.00146 11 4YY -0.00811 0.00000 0.00000 0.00000 -0.00028 12 4ZZ 0.00377 0.00000 0.00000 0.00000 0.00003 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 0.00011 0.00035 0.00002 0.00000 0.00000 17 2S -0.00119 -0.00389 -0.00033 0.00000 0.00007 18 2PX -0.00300 -0.00410 -0.00325 0.00000 0.00046 19 2PY -0.00120 -0.00128 -0.00005 0.00000 -0.00003 20 2PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 21 3S -0.00093 -0.00888 0.00077 0.00000 0.00001 22 3PX -0.00089 -0.00334 -0.00230 0.00000 0.00077 23 3PY -0.00159 0.00001 -0.00071 0.00000 -0.00002 24 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 25 4XX 0.00004 0.00066 -0.00015 0.00000 0.00003 26 4YY -0.00008 -0.00023 0.00003 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00004 0.00000 0.00000 28 4XY 0.00016 0.00020 -0.00017 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 0.00011 0.00035 0.00002 0.00000 0.00000 32 2S -0.00119 -0.00389 -0.00033 0.00000 0.00007 33 2PX -0.00300 -0.00410 -0.00325 0.00000 0.00046 34 2PY -0.00120 -0.00128 -0.00005 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 36 3S -0.00093 -0.00888 0.00077 0.00000 0.00001 37 3PX -0.00089 -0.00334 -0.00230 0.00000 0.00077 38 3PY -0.00159 0.00001 -0.00071 0.00000 -0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 40 4XX 0.00004 0.00066 -0.00015 0.00000 0.00003 41 4YY -0.00008 -0.00023 0.00003 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00004 0.00000 0.00000 43 4XY 0.00016 0.00020 -0.00017 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 0.04171 0.01657 0.00000 0.02893 -0.00008 47 2S 0.02525 0.01263 0.00000 0.02089 -0.00003 48 5 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 49 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 50 6 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 51 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 52 7 H 1S 0.04170 0.01658 0.00000 0.02892 -0.00008 53 2S 0.02525 0.01264 0.00000 0.02089 -0.00003 54 8 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 55 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 56 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 57 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 58 2PZ 0.00000 0.00000 0.00000 0.00865 0.00000 59 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 60 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 61 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 62 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 63 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 64 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 65 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 66 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 67 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 69 9 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 70 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 71 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 72 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 73 2PZ 0.00000 0.00000 0.00000 0.00865 0.00000 74 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 75 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 76 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 77 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 78 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 79 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 80 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 81 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 82 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 11 12 13 14 15 11 4YY 0.00339 12 4ZZ -0.00059 0.00188 13 4XY 0.00000 0.00000 0.00354 14 4XZ 0.00000 0.00000 0.00000 0.00332 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00001 0.00002 0.00000 0.00000 18 2PX -0.00010 0.00002 0.00007 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 0.00021 0.00003 0.00000 0.00000 22 3PX -0.00076 0.00030 -0.00022 0.00000 0.00000 23 3PY 0.00005 -0.00005 -0.00009 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00008 25 4XX 0.00000 0.00000 0.00002 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 0.00001 0.00002 0.00000 0.00000 33 2PX -0.00010 0.00002 0.00007 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 0.00021 0.00003 0.00000 0.00000 37 3PX -0.00076 0.00030 -0.00022 0.00000 0.00000 38 3PY 0.00005 -0.00005 -0.00009 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00008 40 4XX 0.00000 0.00000 0.00002 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 -0.00140 0.00313 0.00000 0.00498 0.00000 47 2S -0.00262 0.00260 0.00000 0.00144 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 7 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 53 2S -0.00262 0.00260 0.00000 0.00144 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 55 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 56 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 57 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 59 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 60 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 61 3PY -0.00068 -0.00156 0.00196 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 63 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 64 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 65 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 66 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 68 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 70 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 71 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 72 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 74 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 75 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 76 3PY -0.00068 -0.00156 0.00196 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 78 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 79 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 80 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 81 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 83 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.01433 0.33366 18 2PX 0.00000 0.00000 0.34319 19 2PY 0.00000 0.00000 0.00000 0.43229 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 21 3S -0.02625 0.19850 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 25 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01279 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 -0.00407 0.00000 32 2S -0.00094 0.01759 0.00000 0.05247 0.00000 33 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 34 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 36 3S -0.00049 0.01100 0.00000 0.03640 0.00000 37 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 38 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 40 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 41 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 43 4XY 0.00000 0.00000 0.00185 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 0.00385 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S -0.00235 0.03787 0.05139 0.04714 0.00000 49 2S -0.00170 0.02055 0.02808 0.02790 0.00000 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00016 0.00046 0.00001 0.00021 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 -0.00015 -0.00034 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 59 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 60 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 61 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 63 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 64 4YY 0.00000 -0.00004 0.00001 -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 -0.00074 -0.00008 0.00000 70 2S -0.00002 0.00084 0.01348 0.00208 0.00000 71 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 72 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 74 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 75 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 76 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 78 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 79 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 80 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 81 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 21 22 23 24 25 21 3S 0.22209 22 3PX 0.00000 0.03434 23 3PY 0.00000 0.00000 0.03244 24 3PZ 0.00000 0.00000 0.00000 0.17977 25 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 27 4ZZ -0.00690 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 -0.00049 0.00000 -0.00115 0.00000 0.00001 32 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 33 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 34 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 35 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 36 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 37 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 38 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 39 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 40 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 41 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 42 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 43 4XY 0.00000 0.00039 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 0.00229 0.00000 46 4 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 49 2S 0.03818 0.01629 0.01411 0.00000 0.00081 50 6 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 51 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 52 7 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 53 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 54 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00209 0.00034 0.00190 0.00000 0.00000 56 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 57 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 59 3S 0.01210 -0.00314 0.00957 0.00000 -0.00013 60 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 61 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 62 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 63 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 65 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 66 4XY 0.00005 0.00006 0.00008 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 0.00111 0.00058 -0.00039 0.00000 -0.00013 70 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 71 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 72 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 73 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 74 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 75 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 76 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 77 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 78 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 79 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 80 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 81 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 82 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00008 0.00119 28 4XY 0.00000 0.00000 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 34 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 36 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 38 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00040 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 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 49 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00020 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 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 0.00003 0.00005 0.00000 0.00000 60 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 61 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00011 -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 -0.00010 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 71 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 72 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 74 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 75 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 76 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 78 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 79 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 31 32 33 34 35 31 3 C 1S 2.05160 32 2S -0.01433 0.33366 33 2PX 0.00000 0.00000 0.34319 34 2PY 0.00000 0.00000 0.00000 0.43229 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 36 3S -0.02625 0.19850 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 40 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01279 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 -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 50 6 H 1S -0.00235 0.03787 0.05139 0.04714 0.00000 51 2S -0.00170 0.02055 0.02808 0.02790 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00016 0.00046 0.00001 0.00021 54 8 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 55 2S -0.00002 0.00084 0.01348 0.00208 0.00000 56 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 57 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 59 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 60 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 61 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 63 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 64 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 65 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 66 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 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 -0.00015 -0.00034 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 74 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 75 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 76 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 78 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 79 4YY 0.00000 -0.00004 0.00001 -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 0.22209 37 3PX 0.00000 0.03434 38 3PY 0.00000 0.00000 0.03244 39 3PZ 0.00000 0.00000 0.00000 0.17977 40 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 42 4ZZ -0.00690 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 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 49 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 50 6 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 51 2S 0.03818 0.01629 0.01411 0.00000 0.00081 52 7 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 53 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 54 8 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 55 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 56 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 57 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 58 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 59 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 60 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 61 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 62 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 63 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 64 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 65 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 66 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 67 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 69 9 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00209 0.00034 0.00190 0.00000 0.00000 71 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 72 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 74 3S 0.01210 -0.00314 0.00957 0.00000 -0.00013 75 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 76 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 77 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 78 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 80 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 81 4XY 0.00005 0.00006 0.00008 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 0.00111 42 4ZZ 0.00008 0.00119 43 4XY 0.00000 0.00000 0.00272 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00020 0.00000 0.00000 50 6 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 51 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 54 8 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 55 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 56 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 57 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 59 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 60 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 61 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 63 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 64 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00015 -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 0.00003 0.00005 0.00000 0.00000 75 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 76 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00011 -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 0.22389 47 2S 0.11776 0.17953 48 5 H 1S 0.00000 0.00000 0.21350 49 2S 0.00000 -0.00015 0.09842 0.11903 50 6 H 1S 0.00000 0.00000 0.00000 0.00001 0.21350 51 2S 0.00000 -0.00015 0.00001 0.00079 0.09842 52 7 H 1S -0.00073 -0.01239 0.00000 0.00000 0.00000 53 2S -0.01239 -0.04743 0.00000 -0.00015 0.00000 54 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 55 2S -0.00005 -0.00071 0.00000 0.00003 -0.00006 56 2PX -0.00009 -0.00155 0.00000 0.00011 -0.00015 57 2PY -0.00003 -0.00111 0.00000 0.00016 -0.00001 58 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 59 3S -0.00176 -0.00309 0.00001 0.00004 -0.00268 60 3PX -0.00169 -0.00440 0.00003 0.00090 -0.00228 61 3PY -0.00056 -0.00339 0.00003 0.00140 -0.00015 62 3PZ -0.00337 -0.01698 0.00000 0.00000 0.00000 63 4XX 0.00005 0.00033 0.00000 -0.00001 0.00012 64 4YY 0.00000 -0.00025 0.00000 0.00003 0.00000 65 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 4XY 0.00002 -0.00003 0.00000 0.00000 0.00002 67 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00004 0.00000 0.00017 0.00000 70 2S -0.00005 -0.00071 -0.00006 -0.00259 0.00000 71 2PX -0.00009 -0.00155 -0.00015 -0.00357 0.00000 72 2PY -0.00003 -0.00111 -0.00001 -0.00016 0.00000 73 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 74 3S -0.00176 -0.00309 -0.00268 -0.01452 0.00001 75 3PX -0.00169 -0.00440 -0.00228 -0.00941 0.00003 76 3PY -0.00056 -0.00339 -0.00015 -0.00042 0.00003 77 3PZ -0.00337 -0.01699 0.00000 0.00000 0.00000 78 4XX 0.00005 0.00033 0.00012 0.00040 0.00000 79 4YY 0.00000 -0.00025 0.00000 0.00014 0.00000 80 4ZZ 0.00000 0.00005 0.00000 0.00013 0.00000 81 4XY 0.00002 -0.00003 0.00002 0.00007 0.00000 82 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11903 52 7 H 1S 0.00000 0.22389 53 2S -0.00015 0.11775 0.17950 54 8 O 1S 0.00017 0.00000 0.00004 2.07541 55 2S -0.00259 -0.00005 -0.00071 -0.04166 0.50624 56 2PX -0.00357 -0.00009 -0.00155 0.00000 0.00000 57 2PY -0.00016 -0.00003 -0.00111 0.00000 0.00000 58 2PZ 0.00000 -0.00013 -0.00396 0.00000 0.00000 59 3S -0.01452 -0.00176 -0.00309 -0.04038 0.44778 60 3PX -0.00941 -0.00169 -0.00440 0.00000 0.00000 61 3PY -0.00042 -0.00056 -0.00339 0.00000 0.00000 62 3PZ 0.00000 -0.00337 -0.01698 0.00000 0.00000 63 4XX 0.00040 0.00005 0.00033 -0.00060 0.00178 64 4YY 0.00014 0.00000 -0.00025 -0.00043 -0.00420 65 4ZZ 0.00013 0.00000 0.00005 -0.00038 -0.00581 66 4XY 0.00007 0.00002 -0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00005 0.00017 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00007 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00004 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00071 0.00000 0.00000 71 2PX 0.00011 -0.00009 -0.00155 0.00000 0.00000 72 2PY 0.00016 -0.00003 -0.00111 0.00000 -0.00001 73 2PZ 0.00000 -0.00013 -0.00396 0.00000 0.00000 74 3S 0.00004 -0.00176 -0.00309 -0.00001 0.00035 75 3PX 0.00090 -0.00169 -0.00440 0.00000 0.00000 76 3PY 0.00140 -0.00056 -0.00339 0.00002 -0.00055 77 3PZ 0.00000 -0.00337 -0.01698 0.00000 0.00000 78 4XX -0.00001 0.00005 0.00033 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00025 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00005 0.00017 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00007 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53785 57 2PY 0.00000 0.65997 58 2PZ 0.00000 0.00000 0.83129 59 3S 0.00000 0.00000 0.00000 0.72531 60 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 61 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.00035 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2PY 0.00000 -0.00008 0.00000 -0.00108 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00108 0.00000 0.00601 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00023 76 3PY 0.00000 -0.00603 0.00000 -0.00520 0.00000 77 3PZ 0.00000 0.00000 0.00038 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00027 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 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 0.26882 62 3PZ 0.00000 0.43289 63 4XX 0.00000 0.00000 0.00096 64 4YY 0.00000 0.00000 -0.00013 0.00297 65 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 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 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00055 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00603 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 74 3S -0.00520 0.00000 -0.00001 -0.00027 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02492 0.00000 -0.00014 0.00002 0.00003 77 3PZ 0.00000 0.00362 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00003 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 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00166 67 4XZ 0.00000 0.00057 68 4YZ 0.00000 0.00000 0.00149 69 9 O 1S 0.00000 0.00000 0.00000 2.07541 70 2S 0.00000 0.00000 0.00000 -0.04166 0.50624 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 -0.04038 0.44778 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 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00178 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00420 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00581 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 0.53785 72 2PY 0.00000 0.65997 73 2PZ 0.00000 0.00000 0.83129 74 3S 0.00000 0.00000 0.00000 0.72531 75 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 76 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.26882 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 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 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00326 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62357 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02049 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99164 32 2S 0.70734 33 2PX 0.62357 34 2PY 0.77073 35 2PZ 0.64676 36 3S 0.44673 37 3PX 0.11215 38 3PY 0.16160 39 3PZ 0.44323 40 4XX 0.01375 41 4YY 0.00876 42 4ZZ -0.02655 43 4XY 0.02049 44 4XZ 0.00906 45 4YZ 0.00919 46 4 H 1S 0.54037 47 2S 0.31284 48 5 H 1S 0.52711 49 2S 0.30798 50 6 H 1S 0.52711 51 2S 0.30798 52 7 H 1S 0.54037 53 2S 0.31283 54 8 O 1S 1.99237 55 2S 0.90166 56 2PX 0.81652 57 2PY 0.95715 58 2PZ 1.13825 59 3S 1.00015 60 3PX 0.40190 61 3PY 0.56071 62 3PZ 0.69321 63 4XX 0.01052 64 4YY 0.00015 65 4ZZ -0.01463 66 4XY 0.01100 67 4XZ 0.00467 68 4YZ 0.00377 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648234 -0.059905 -0.059905 0.362020 0.006326 0.006326 2 C -0.059905 4.815481 0.635541 0.005254 0.372818 -0.041709 3 C -0.059905 0.635541 4.815482 0.005255 -0.041709 0.372818 4 H 0.362020 0.005254 0.005255 0.638935 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529375 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529375 7 H 0.362029 0.005254 0.005253 -0.072934 -0.000162 -0.000162 8 O 0.263302 -0.044222 0.249931 -0.042497 0.002725 -0.034933 9 O 0.263302 0.249931 -0.044222 -0.042496 -0.034933 0.002725 7 8 9 1 C 0.362029 0.263302 0.263302 2 C 0.005254 -0.044222 0.249931 3 C 0.005253 0.249931 -0.044222 4 H -0.072934 -0.042497 -0.042496 5 H -0.000162 0.002725 -0.034933 6 H -0.000162 -0.034933 0.002725 7 H 0.638896 -0.042486 -0.042486 8 O -0.042486 8.165642 -0.040067 9 O -0.042486 -0.040067 8.165642 Mulliken charges: 1 1 C 0.208271 2 C 0.061558 3 C 0.061558 4 H 0.146786 5 H 0.164909 6 H 0.164909 7 H 0.146798 8 O -0.477395 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 2 C 0.226467 3 C 0.226467 8 O -0.477395 9 O -0.477395 Electronic spatial extent (au): = 298.1006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0000 ZZZ= -0.0005 XYY= 6.3305 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9861 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0007 ZZZX= -0.0008 ZZZY= -0.0007 XXYY= -47.2364 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= -0.0002 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773464213911D+02 E-N=-9.797044609971D+02 KE= 2.647843034867D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026823 2 O -19.176722 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295343 7 O -1.013733 2.786318 8 O -0.770242 1.766520 9 O -0.649676 1.924988 10 O -0.614698 1.770097 11 O -0.538740 1.341623 12 O -0.501862 1.253866 13 O -0.451662 1.616608 14 O -0.443383 1.787946 15 O -0.389207 2.026125 16 O -0.357475 2.535427 17 O -0.353814 1.352006 18 O -0.347466 2.236401 19 O -0.191976 1.995307 20 V 0.042420 1.664942 21 V 0.112055 1.840111 22 V 0.118616 1.008537 23 V 0.129508 1.348486 24 V 0.143845 1.909548 25 V 0.165973 1.422628 26 V 0.167023 1.107919 27 V 0.190025 2.555741 28 V 0.327814 1.716753 29 V 0.391418 2.440656 30 V 0.483862 1.792967 31 V 0.518110 1.930682 32 V 0.526154 2.582179 33 V 0.546606 2.673578 34 V 0.585893 1.861141 35 V 0.605873 2.605333 36 V 0.622588 2.152747 37 V 0.670709 2.040771 38 V 0.730504 2.069402 39 V 0.813401 2.645511 40 V 0.813471 2.559189 41 V 0.829085 2.799638 42 V 0.868553 2.450710 43 V 0.899616 2.675313 44 V 0.970041 3.538364 45 V 1.000430 2.407198 46 V 1.032084 2.468143 47 V 1.058355 2.711873 48 V 1.064792 3.192333 49 V 1.137059 2.683805 50 V 1.212422 2.708583 51 V 1.344266 3.220580 52 V 1.389425 2.541242 53 V 1.401978 2.492497 54 V 1.456337 2.705911 55 V 1.511591 2.854724 56 V 1.575882 2.707607 57 V 1.694896 2.857715 58 V 1.704696 2.715775 59 V 1.892675 3.538124 60 V 1.908050 3.769518 61 V 1.935336 3.487324 62 V 1.973127 3.349173 63 V 1.981749 3.725528 64 V 2.041029 3.725974 65 V 2.185631 3.700327 66 V 2.202678 3.900802 67 V 2.212771 3.449347 68 V 2.219678 3.422864 69 V 2.368027 3.618268 70 V 2.426290 3.728117 71 V 2.547941 4.371581 72 V 2.550061 3.799375 73 V 2.673932 4.398905 74 V 2.730931 4.887177 75 V 2.736037 4.359413 76 V 2.857942 4.565460 77 V 2.906011 4.700551 78 V 3.104389 4.803466 79 V 3.928343 10.624480 80 V 4.016960 11.007300 81 V 4.148087 10.351246 82 V 4.294239 10.115828 83 V 4.342262 10.010250 Total kinetic energy from orbitals= 2.647843034867D+02 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RB3LYP|6-31G(d)|C3H4O2|WQT14|22-Fe b-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.1557175287,-0.0 000045043,0.0000258654|C,-0.9831785895,0.664306552,0.0000219525|C,-0.9 831838387,-0.6642987154,0.0000157394|H,1.7839758638,0.0000133434,0.901 907557|H,-1.777089372,1.393954984,0.0000446685|H,-1.7771002965,-1.3939 409658,0.0000430904|H,1.784142295,-0.0000273043,-0.9017341715|O,0.3139 481992,-1.1569436362,-0.0000323556|O,0.3139572099,1.1569412466,-0.0000 743461||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=2.238e -009|RMSF=1.537e-004|Dipole=-0.230113,0.0000014,0.0000692|Quadrupole=3 .4956809,-2.2963216,-1.1993593,-0.000023,-0.0000916,0.0000786|PG=C01 [ X(C3H4O2)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 21:42:29 2017. 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\dioxole\ex 2_dioxole MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1557175287,-0.0000045043,0.0000258654 C,0,-0.9831785895,0.664306552,0.0000219525 C,0,-0.9831838387,-0.6642987154,0.0000157394 H,0,1.7839758638,0.0000133434,0.901907557 H,0,-1.777089372,1.393954984,0.0000446685 H,0,-1.7771002965,-1.3939409658,0.0000430904 H,0,1.784142295,-0.0000273043,-0.9017341715 O,0,0.3139481992,-1.1569436362,-0.0000323556 O,0,0.3139572099,1.1569412466,-0.0000743461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4308 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3286 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0783 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3875 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0783 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3875 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.2665 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6538 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.6534 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.6534 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.6537 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.9224 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5845 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.7963 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.6192 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5845 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.7963 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.6191 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2424 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 105.2425 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 119.3893 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -119.4048 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0077 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -119.3882 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 119.4059 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.009 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0008 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9994 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -179.9979 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0023 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.007 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9954 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0034 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9964 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 1.155718 -0.000005 0.000026 2 6 0 -0.983179 0.664307 0.000022 3 6 0 -0.983184 -0.664299 0.000016 4 1 0 1.783976 0.000013 0.901908 5 1 0 -1.777089 1.393955 0.000045 6 1 0 -1.777100 -1.393941 0.000043 7 1 0 1.784142 -0.000027 -0.901734 8 8 0 0.313948 -1.156944 -0.000032 9 8 0 0.313957 1.156941 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239684 0.000000 3 C 2.239684 1.328605 0.000000 4 H 1.099136 2.985268 2.985279 0.000000 5 H 3.247226 1.078277 2.206059 3.929073 0.000000 6 H 3.247226 2.206059 1.078277 3.929088 2.787896 7 H 1.099131 2.985393 2.985382 1.803642 3.929219 8 O 1.430763 2.235954 1.387534 2.076783 3.298412 9 O 1.430763 1.387534 2.235954 2.076778 2.104436 6 7 8 9 6 H 0.000000 7 H 3.929204 0.000000 8 O 2.104436 2.076774 0.000000 9 O 3.298412 2.076779 2.313885 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 -1.151157 0.000000 0.000031 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.779415 -0.000021 0.901913 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.779582 0.000020 -0.901729 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.309392 -1.156943 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975669 8.5706957 4.4927757 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.175371352871 -0.000000571047 0.000059377641 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 -2.175371352871 -0.000000571047 0.000059377641 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 -2.175371352871 -0.000000571047 0.000059377641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.175371352871 -0.000000571047 0.000059377641 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866561805700 -1.255349571669 0.000051983453 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 1.866561805700 -1.255349571669 0.000051983453 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 1.866561805700 -1.255349571669 0.000051983453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866561805700 -1.255349571669 0.000051983453 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.866561188421 1.255350522434 0.000040242393 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 1.866561188421 1.255350522434 0.000040242393 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 1.866561188421 1.255350522434 0.000040242393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.866561188421 1.255350522434 0.000040242393 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.362607546612 -0.000039280954 1.704368779120 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 -3.362607546612 -0.000039280954 1.704368779120 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.366841545231 -2.634178985177 0.000094910485 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 3.366841545231 -2.634178985177 0.000094910485 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.366840079473 2.634180846993 0.000091928162 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 3.366840079473 2.634180846993 0.000091928162 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.362922056409 0.000037530851 -1.704020129515 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 -3.362922056409 0.000037530851 -1.704020129515 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.584667028389 2.186304216353 -0.000050644034 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 -0.584667028389 2.186304216353 -0.000050644034 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 -0.584667028389 2.186304216353 -0.000050644034 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.584667028389 2.186304216353 -0.000050644034 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.584665705258 -2.186304515105 -0.000129994613 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 -0.584665705258 -2.186304515105 -0.000129994613 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 -0.584665705258 -2.186304515105 -0.000129994613 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.584665705258 -2.186304515105 -0.000129994613 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 177.3464213911 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\dioxole\ex 2_dioxole MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218579 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.78D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69490 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90805 1.93534 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00035 0.04858 -0.00047 0.00000 3 2PX 0.00001 0.00028 0.00103 0.00018 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00279 -0.01331 0.00274 0.00000 7 3PX -0.00002 -0.00082 -0.00030 0.00180 0.00000 8 3PY 0.00121 -0.00003 0.00000 0.00000 -0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00001 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY -0.00020 0.00000 0.00000 0.00000 0.00004 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 0.00001 -0.00001 -0.00009 0.70185 -0.70211 17 2S 0.00018 0.00022 -0.00033 0.03424 -0.03498 18 2PX -0.00031 -0.00019 -0.00005 -0.00077 0.00079 19 2PY -0.00008 -0.00014 -0.00016 -0.00045 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00184 -0.00116 0.00051 -0.00463 0.01152 22 3PX 0.00167 0.00040 -0.00113 0.00008 0.00015 23 3PY 0.00014 0.00052 0.00081 0.00019 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00012 0.00004 0.00018 -0.00652 0.00616 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 28 4XY 0.00004 0.00011 -0.00002 0.00002 0.00003 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 -0.00001 -0.00001 -0.00009 0.70176 0.70219 32 2S -0.00017 0.00023 -0.00033 0.03424 0.03498 33 2PX 0.00030 -0.00020 -0.00005 -0.00077 -0.00079 34 2PY -0.00007 0.00014 0.00016 0.00045 -0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00178 -0.00125 0.00051 -0.00463 -0.01152 37 3PX -0.00165 0.00048 -0.00113 0.00008 -0.00015 38 3PY 0.00012 -0.00053 -0.00081 -0.00019 0.00287 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00012 0.00004 0.00018 -0.00652 -0.00616 41 4YY -0.00015 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 -0.00680 43 4XY 0.00004 -0.00011 0.00002 -0.00002 0.00003 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 0.00016 -0.00014 -0.00012 0.00000 47 2S 0.00000 0.00005 0.00262 0.00011 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00028 0.00013 0.00067 0.00120 -0.00119 50 6 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00029 0.00012 0.00067 0.00120 0.00119 52 7 H 1S 0.00000 0.00016 -0.00014 -0.00012 0.00000 53 2S 0.00000 0.00005 0.00262 0.00011 0.00000 54 8 O 1S -0.68440 0.71909 -0.00006 0.00005 -0.00005 55 2S -0.01772 0.01873 0.00004 0.00046 0.00009 56 2PX -0.00021 0.00020 0.00010 -0.00004 -0.00002 57 2PY 0.00064 -0.00064 -0.00001 -0.00007 0.00003 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00917 0.00917 0.00105 -0.00194 0.00059 60 3PX -0.00025 0.00014 -0.00057 -0.00030 -0.00082 61 3PY 0.00024 -0.00034 0.00053 0.00107 0.00015 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00565 -0.00593 -0.00021 -0.00018 -0.00054 64 4YY 0.00566 -0.00599 -0.00053 0.00014 -0.00014 65 4ZZ 0.00564 -0.00586 0.00013 0.00045 0.00019 66 4XY 0.00002 -0.00001 -0.00025 0.00011 0.00030 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 0.71908 0.68441 -0.00006 0.00005 0.00005 70 2S 0.01863 0.01783 0.00004 0.00046 -0.00009 71 2PX 0.00022 0.00019 0.00010 -0.00004 0.00002 72 2PY 0.00067 0.00061 0.00001 0.00007 0.00003 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00962 0.00871 0.00105 -0.00194 -0.00059 75 3PX 0.00026 0.00013 -0.00057 -0.00030 0.00082 76 3PY 0.00025 0.00032 -0.00053 -0.00107 0.00015 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00594 -0.00565 -0.00021 -0.00018 0.00054 79 4YY -0.00594 -0.00570 -0.00053 0.00014 0.00014 80 4ZZ -0.00592 -0.00557 0.00013 0.00045 -0.00019 81 4XY 0.00002 0.00001 0.00025 -0.00011 0.00030 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 2 2S 0.15775 0.00000 -0.24027 0.26763 0.00000 3 2PX 0.08487 0.00000 0.00735 -0.08856 0.00000 4 2PY 0.00000 0.12566 0.00000 0.00000 -0.22060 5 2PZ -0.00001 0.00000 0.00001 0.00001 0.00000 6 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 7 3PX -0.01318 0.00000 0.01337 -0.03491 0.00000 8 3PY 0.00000 0.00550 0.00000 0.00000 -0.05692 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00714 0.00000 0.00784 -0.00319 0.00000 11 4YY 0.00721 0.00000 -0.00401 -0.01312 0.00000 12 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 13 4XY 0.00000 0.02465 0.00000 0.00000 -0.01938 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 -0.05906 0.04458 -0.13111 -0.06931 0.09835 17 2S 0.10914 -0.08548 0.26362 0.14010 -0.20416 18 2PX -0.07578 0.07513 0.00200 0.11804 -0.00034 19 2PY 0.00911 0.04842 0.07966 0.16707 0.14817 20 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 21 3S 0.03808 0.01423 0.17369 0.11070 -0.17621 22 3PX 0.00570 -0.03776 0.01181 0.03340 -0.02000 23 3PY -0.00249 0.02816 0.00845 0.02820 0.03958 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01164 -0.01446 -0.00524 -0.01423 -0.00578 26 4YY -0.00124 0.00828 0.00766 0.00671 0.00333 27 4ZZ -0.00944 0.00699 -0.01421 -0.00415 0.01101 28 4XY 0.00274 -0.00763 -0.00259 -0.01235 0.00150 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 -0.05906 -0.04458 -0.13111 -0.06931 -0.09835 32 2S 0.10914 0.08548 0.26362 0.14010 0.20416 33 2PX -0.07578 -0.07513 0.00200 0.11804 0.00034 34 2PY -0.00911 0.04842 -0.07966 -0.16707 0.14817 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.03808 -0.01423 0.17369 0.11070 0.17621 37 3PX 0.00570 0.03776 0.01181 0.03340 0.02000 38 3PY 0.00249 0.02816 -0.00845 -0.02820 0.03958 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01164 0.01446 -0.00524 -0.01423 0.00578 41 4YY -0.00124 -0.00828 0.00766 0.00671 -0.00333 42 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 -0.01101 43 4XY -0.00274 -0.00763 0.00259 0.01235 0.00150 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 0.02442 0.00000 -0.07311 0.11670 0.00000 47 2S 0.00031 0.00000 -0.01480 0.03478 0.00000 48 5 H 1S 0.01212 -0.01367 0.07080 0.04648 -0.12714 49 2S -0.00538 0.01506 0.01192 0.01194 -0.05179 50 6 H 1S 0.01212 0.01367 0.07080 0.04648 0.12714 51 2S -0.00538 -0.01506 0.01192 0.01194 0.05179 52 7 H 1S 0.02442 0.00000 -0.07312 0.11670 0.00000 53 2S 0.00032 0.00000 -0.01480 0.03478 0.00000 54 8 O 1S -0.13064 -0.15224 0.02008 0.07014 0.02769 55 2S 0.28333 0.33490 -0.04852 -0.16608 -0.06524 56 2PX 0.02428 0.03386 0.15755 -0.11115 0.25563 57 2PY -0.08796 -0.06286 0.03191 -0.08965 0.05696 58 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 59 3S 0.28482 0.35730 -0.04868 -0.20787 -0.08187 60 3PX 0.00830 0.02405 0.07440 -0.04170 0.12167 61 3PY -0.05353 -0.03885 0.01258 -0.05194 0.02364 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00331 0.00508 0.00568 -0.00036 0.00903 64 4YY 0.00798 0.00023 -0.00584 0.01012 -0.00426 65 4ZZ -0.00968 -0.00899 -0.00144 -0.00149 -0.00028 66 4XY 0.00054 -0.00170 -0.01578 0.00322 -0.01064 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 -0.13064 0.15224 0.02008 0.07014 -0.02769 70 2S 0.28333 -0.33490 -0.04852 -0.16608 0.06524 71 2PX 0.02428 -0.03386 0.15755 -0.11115 -0.25563 72 2PY 0.08796 -0.06286 -0.03191 0.08965 0.05696 73 2PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 74 3S 0.28482 -0.35730 -0.04868 -0.20787 0.08187 75 3PX 0.00830 -0.02405 0.07440 -0.04170 -0.12167 76 3PY 0.05353 -0.03885 -0.01258 0.05194 0.02364 77 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XX 0.00331 -0.00508 0.00568 -0.00036 -0.00903 79 4YY 0.00798 -0.00023 -0.00584 0.01012 0.00426 80 4ZZ -0.00968 0.00899 -0.00144 -0.00149 0.00028 81 4XY -0.00054 -0.00170 0.01578 -0.00322 -0.01064 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 1 1 C 1S 0.01431 -0.00001 0.00000 0.02873 0.04144 2 2S -0.03082 0.00001 0.00000 -0.05868 -0.10330 3 2PX 0.21682 0.00000 0.00000 0.31059 -0.17988 4 2PY 0.00000 -0.00001 0.21092 0.00000 0.00000 5 2PZ 0.00000 0.38405 0.00001 0.00001 0.00003 6 3S -0.05117 0.00002 0.00000 -0.07979 -0.11382 7 3PX 0.07203 0.00001 0.00000 0.11733 -0.07704 8 3PY 0.00000 0.00000 0.09707 0.00000 0.00000 9 3PZ 0.00000 0.16583 0.00000 0.00000 0.00001 10 4XX 0.01445 0.00000 0.00000 -0.01266 -0.01269 11 4YY 0.00207 0.00000 0.00000 0.03559 0.01049 12 4ZZ -0.01291 0.00000 0.00000 -0.02311 0.00488 13 4XY 0.00000 0.00000 0.00977 0.00000 0.00000 14 4XZ 0.00000 -0.00664 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01161 0.00000 0.04072 0.00695 -0.01453 17 2S -0.02393 0.00000 -0.08205 -0.01998 0.03141 18 2PX -0.16069 -0.00003 -0.24596 0.22687 0.00465 19 2PY 0.22568 -0.00003 0.07649 0.03415 0.31551 20 2PZ 0.00000 0.10490 -0.00002 0.00003 0.00000 21 3S -0.05559 0.00000 -0.12845 -0.01810 0.05112 22 3PX -0.04426 -0.00001 -0.07003 0.08007 0.01058 23 3PY 0.06723 -0.00001 0.00400 0.01268 0.07107 24 3PZ 0.00000 0.04913 -0.00001 0.00001 0.00000 25 4XX 0.00029 0.00000 0.00724 -0.00316 -0.02071 26 4YY -0.00339 0.00000 -0.00513 0.00249 0.00862 27 4ZZ 0.00006 0.00000 0.00091 0.00318 0.00143 28 4XY -0.00466 0.00000 0.03014 -0.00828 0.01074 29 4XZ 0.00000 -0.01004 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00212 0.00000 0.00000 0.00000 31 3 C 1S 0.01161 0.00000 -0.04072 0.00695 -0.01453 32 2S -0.02393 0.00000 0.08205 -0.01998 0.03141 33 2PX -0.16069 -0.00003 0.24596 0.22687 0.00465 34 2PY -0.22568 0.00002 0.07649 -0.03415 -0.31551 35 2PZ 0.00000 0.10490 0.00001 0.00003 0.00001 36 3S -0.05559 -0.00001 0.12845 -0.01810 0.05112 37 3PX -0.04426 -0.00001 0.07003 0.08007 0.01058 38 3PY -0.06723 0.00001 0.00400 -0.01268 -0.07107 39 3PZ 0.00000 0.04913 0.00000 0.00001 0.00001 40 4XX 0.00029 0.00000 -0.00724 -0.00316 -0.02071 41 4YY -0.00339 0.00000 0.00513 0.00249 0.00862 42 4ZZ 0.00006 0.00000 -0.00091 0.00318 0.00143 43 4XY 0.00466 0.00000 0.03014 0.00828 -0.01074 44 4XZ 0.00000 -0.01004 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00212 0.00000 0.00000 0.00000 46 4 H 1S -0.07211 0.15946 0.00000 -0.14185 0.01270 47 2S -0.04623 0.09592 0.00000 -0.10037 0.03113 48 5 H 1S -0.14338 0.00000 -0.19665 0.07944 -0.13242 49 2S -0.08817 0.00000 -0.15674 0.06494 -0.13895 50 6 H 1S -0.14338 0.00000 0.19665 0.07944 -0.13242 51 2S -0.08817 0.00000 0.15674 0.06494 -0.13895 52 7 H 1S -0.07213 -0.15943 0.00000 -0.14189 0.01269 53 2S -0.04623 -0.09590 0.00000 -0.10040 0.03113 54 8 O 1S 0.03053 0.00000 0.01638 -0.02823 -0.04715 55 2S -0.07044 -0.00001 -0.03639 0.06155 0.09317 56 2PX 0.00476 0.00003 -0.25690 -0.28533 -0.10994 57 2PY -0.20523 0.00001 -0.02777 -0.02864 0.26738 58 2PZ 0.00000 0.23594 0.00002 0.00003 0.00002 59 3S -0.09882 -0.00002 -0.08085 0.12646 0.22051 60 3PX 0.01055 0.00002 -0.13108 -0.15473 -0.07546 61 3PY -0.12104 0.00001 -0.00649 -0.01218 0.16403 62 3PZ 0.00000 0.13760 0.00001 0.00002 0.00001 63 4XX -0.01190 0.00000 0.00342 -0.01040 -0.00072 64 4YY 0.01811 0.00000 0.00180 0.00259 -0.01983 65 4ZZ -0.00432 0.00000 0.00159 -0.00150 -0.00121 66 4XY -0.01100 0.00000 0.01129 0.01136 -0.00003 67 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.01718 0.00000 0.00000 0.00000 69 9 O 1S 0.03053 0.00000 -0.01638 -0.02823 -0.04715 70 2S -0.07044 -0.00001 0.03639 0.06155 0.09317 71 2PX 0.00476 0.00003 0.25690 -0.28533 -0.10994 72 2PY 0.20523 -0.00002 -0.02777 0.02864 -0.26738 73 2PZ 0.00001 0.23594 -0.00001 0.00002 -0.00002 74 3S -0.09882 -0.00002 0.08085 0.12646 0.22051 75 3PX 0.01055 0.00001 0.13108 -0.15473 -0.07546 76 3PY 0.12104 -0.00001 -0.00649 0.01218 -0.16403 77 3PZ 0.00000 0.13760 -0.00001 0.00001 -0.00001 78 4XX -0.01190 0.00000 -0.00342 -0.01040 -0.00072 79 4YY 0.01811 0.00000 -0.00180 0.00259 -0.01983 80 4ZZ -0.00432 0.00000 -0.00159 -0.00150 -0.00121 81 4XY 0.01100 0.00000 0.01129 -0.01136 0.00003 82 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.01718 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 0.04242 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY -0.19240 -0.00002 -0.00011 0.00000 0.00005 5 2PZ -0.00003 0.28289 0.00000 -0.08912 0.00000 6 3S 0.00000 0.00001 0.00001 0.00000 -0.00002 7 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 8 3PY -0.00872 0.00000 0.00000 0.00000 0.00009 9 3PZ -0.00001 0.06792 0.00000 0.03626 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 13 4XY -0.02625 0.00000 -0.00001 0.00000 0.00000 14 4XZ 0.00000 -0.03092 0.00000 0.02569 0.00000 15 4YZ -0.00002 0.00000 0.02728 0.00000 0.01826 16 2 C 1S -0.03267 0.00000 -0.00002 0.00000 0.00000 17 2S 0.07562 0.00000 0.00004 0.00000 0.00000 18 2PX -0.09197 0.00003 -0.00004 0.00001 -0.00002 19 2PY -0.00251 0.00001 -0.00001 0.00000 0.00000 20 2PZ 0.00009 -0.27475 -0.12441 -0.31038 0.44562 21 3S 0.11501 0.00000 0.00007 0.00000 0.00005 22 3PX 0.02587 0.00002 0.00003 0.00001 -0.00004 23 3PY 0.05684 0.00001 0.00003 0.00000 0.00000 24 3PZ 0.00007 -0.16204 -0.09336 -0.22912 0.62704 25 4XX 0.01293 0.00000 0.00001 0.00000 0.00000 26 4YY -0.01293 0.00000 -0.00001 0.00000 0.00000 27 4ZZ -0.00305 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00437 0.00000 -0.00001 0.00000 0.00000 29 4XZ -0.00001 0.00889 0.01461 -0.01537 0.00794 30 4YZ -0.00001 -0.00820 0.01031 -0.02022 -0.02422 31 3 C 1S 0.03267 0.00000 0.00002 0.00000 0.00000 32 2S -0.07562 -0.00001 -0.00005 0.00001 0.00000 33 2PX 0.09197 0.00003 0.00004 0.00001 0.00000 34 2PY -0.00251 -0.00001 0.00001 -0.00001 0.00001 35 2PZ -0.00005 -0.27475 0.12441 -0.31038 -0.44562 36 3S -0.11501 -0.00001 -0.00008 0.00000 0.00001 37 3PX -0.02587 0.00001 -0.00003 0.00002 0.00000 38 3PY 0.05684 0.00000 0.00004 0.00000 0.00002 39 3PZ -0.00005 -0.16204 0.09336 -0.22912 -0.62704 40 4XX -0.01293 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.01293 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00305 0.00000 0.00000 0.00000 0.00000 43 4XY -0.00437 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00889 -0.01461 -0.01537 -0.00794 45 4YZ -0.00001 0.00820 0.01031 0.02022 -0.02422 46 4 H 1S -0.00001 0.17284 0.00000 -0.10771 0.00000 47 2S -0.00001 0.18292 0.00000 -0.18024 0.00001 48 5 H 1S -0.00080 0.00001 0.00001 0.00000 0.00000 49 2S -0.02063 0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00080 0.00000 0.00000 0.00000 0.00000 51 2S 0.02063 0.00000 0.00001 -0.00001 -0.00001 52 7 H 1S 0.00001 -0.17284 0.00000 0.10770 0.00000 53 2S 0.00001 -0.18292 0.00000 0.18019 0.00001 54 8 O 1S -0.04068 -0.00001 -0.00002 0.00000 0.00001 55 2S 0.08409 0.00001 0.00004 0.00000 -0.00001 56 2PX -0.07173 -0.00001 -0.00003 -0.00001 0.00000 57 2PY 0.43680 0.00003 0.00028 0.00000 0.00002 58 2PZ -0.00026 -0.20909 0.44192 0.34780 0.18778 59 3S 0.14317 0.00002 0.00006 0.00002 -0.00010 60 3PX -0.05502 -0.00001 -0.00002 -0.00001 0.00000 61 3PY 0.29133 0.00002 0.00019 -0.00001 0.00003 62 3PZ -0.00018 -0.13858 0.31024 0.28646 0.21681 63 4XX -0.00003 0.00000 0.00000 0.00000 0.00001 64 4YY -0.02165 0.00000 -0.00001 0.00000 0.00000 65 4ZZ 0.00320 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00889 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 -0.01502 0.00770 -0.00101 -0.01699 68 4YZ 0.00001 0.00749 -0.01802 -0.00824 -0.00536 69 9 O 1S 0.04068 0.00000 0.00002 0.00000 0.00000 70 2S -0.08409 0.00000 -0.00005 0.00000 0.00001 71 2PX 0.07173 0.00000 0.00005 -0.00002 -0.00002 72 2PY 0.43680 0.00004 0.00031 -0.00001 0.00002 73 2PZ 0.00031 -0.20910 -0.44192 0.34780 -0.18778 74 3S -0.14317 0.00000 -0.00008 -0.00001 0.00005 75 3PX 0.05501 0.00000 0.00004 -0.00002 -0.00003 76 3PY 0.29133 0.00003 0.00021 -0.00001 0.00002 77 3PZ 0.00022 -0.13858 -0.31024 0.28646 -0.21681 78 4XX 0.00003 0.00000 0.00000 0.00000 -0.00001 79 4YY 0.02165 0.00000 0.00002 0.00000 0.00000 80 4ZZ -0.00320 0.00000 -0.00001 0.00000 0.00000 81 4XY 0.00889 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00001 -0.01502 -0.00770 -0.00101 0.01699 83 4YZ 0.00001 -0.00749 -0.01802 0.00824 -0.00536 21 22 23 24 25 V V V V V Eigenvalues -- 0.11206 0.11862 0.12951 0.14385 0.16597 1 1 C 1S 0.00000 -0.11020 -0.02665 -0.04138 0.00000 2 2S 0.00000 0.18622 0.02685 0.05836 0.00000 3 2PX 0.00000 -0.25432 -0.18562 0.17354 0.00000 4 2PY 0.38434 0.00000 0.00000 0.00000 -0.26061 5 2PZ 0.00001 0.00002 0.00002 -0.00006 -0.00025 6 3S 0.00000 1.66278 0.58788 0.36972 0.00000 7 3PX 0.00000 -0.72772 -0.55367 0.55473 0.00000 8 3PY 0.96234 0.00000 0.00000 0.00000 -0.65639 9 3PZ 0.00003 0.00005 0.00004 -0.00015 -0.00065 10 4XX 0.00000 -0.00775 -0.00079 -0.01947 0.00000 11 4YY 0.00000 -0.00516 0.01014 0.00408 0.00000 12 4ZZ 0.00000 -0.01636 -0.01213 0.00894 0.00000 13 4XY -0.03309 0.00000 0.00000 0.00000 0.01290 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.06164 -0.02095 0.00419 -0.06844 0.07852 17 2S -0.14214 0.07111 0.01593 0.08767 -0.15257 18 2PX 0.06970 0.08908 -0.29624 -0.07246 -0.19409 19 2PY 0.12655 -0.06954 0.09444 -0.16319 0.03558 20 2PZ -0.00002 0.00002 -0.00001 -0.00003 0.00001 21 3S -0.33864 0.28496 -0.37474 1.19910 -0.96291 22 3PX -0.18113 0.27844 -0.63543 -0.26670 -0.98605 23 3PY 0.54558 -0.13717 0.18601 -0.61043 0.28326 24 3PZ -0.00005 0.00003 -0.00004 -0.00006 0.00000 25 4XX 0.01727 -0.00084 -0.01413 -0.02348 0.00782 26 4YY -0.00145 0.00192 0.01208 0.00873 0.01857 27 4ZZ -0.00433 -0.00031 0.00444 0.01036 -0.00223 28 4XY -0.00379 0.01047 -0.03207 -0.01276 0.01582 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 -0.06164 -0.02095 0.00419 -0.06844 -0.07852 32 2S 0.14214 0.07111 0.01593 0.08767 0.15257 33 2PX -0.06970 0.08908 -0.29624 -0.07246 0.19409 34 2PY 0.12655 0.06954 -0.09444 0.16319 0.03558 35 2PZ 0.00003 0.00001 0.00000 0.00000 -0.00001 36 3S 0.33864 0.28496 -0.37474 1.19910 0.96291 37 3PX 0.18113 0.27844 -0.63543 -0.26670 0.98605 38 3PY 0.54558 0.13717 -0.18601 0.61043 0.28326 39 3PZ 0.00005 0.00001 -0.00001 0.00001 0.00001 40 4XX -0.01727 -0.00084 -0.01413 -0.02348 -0.00782 41 4YY 0.00145 0.00192 0.01208 0.00873 -0.01857 42 4ZZ 0.00433 -0.00031 0.00444 0.01036 0.00223 43 4XY -0.00379 -0.01047 0.03207 0.01276 0.01582 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 -0.05129 -0.04982 -0.02285 0.00003 47 2S -0.00001 -1.25471 -0.63706 0.08959 0.00074 48 5 H 1S 0.08580 -0.03932 0.07323 -0.01733 0.01740 49 2S 0.85899 -0.59590 1.03534 -0.82203 1.46476 50 6 H 1S -0.08580 -0.03932 0.07323 -0.01733 -0.01740 51 2S -0.85898 -0.59591 1.03534 -0.82203 -1.46476 52 7 H 1S 0.00000 -0.05130 -0.04982 -0.02286 -0.00003 53 2S 0.00001 -1.25477 -0.63708 0.08932 -0.00074 54 8 O 1S 0.07357 -0.00818 0.02529 0.07649 -0.03832 55 2S -0.12377 0.02988 -0.05127 -0.09623 0.01262 56 2PX 0.05793 0.05368 -0.16469 -0.16696 -0.15513 57 2PY 0.12562 -0.02163 0.04759 0.13341 -0.02395 58 2PZ -0.00003 0.00000 -0.00001 0.00000 0.00006 59 3S -0.77940 0.10006 -0.26720 -1.02715 0.70190 60 3PX 0.13814 0.14199 -0.22140 -0.36144 -0.15157 61 3PY 0.21006 -0.09108 0.08379 0.29405 -0.20013 62 3PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00013 63 4XX 0.04138 0.01846 0.01001 0.02578 -0.02285 64 4YY 0.00570 0.00506 0.00521 0.01964 -0.02107 65 4ZZ 0.01923 -0.00621 -0.00046 0.04115 -0.02283 66 4XY -0.00324 0.00446 -0.00482 0.01221 -0.00611 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 -0.07357 -0.00818 0.02529 0.07649 0.03832 70 2S 0.12377 0.02988 -0.05127 -0.09623 -0.01262 71 2PX -0.05793 0.05368 -0.16469 -0.16696 0.15514 72 2PY 0.12562 0.02163 -0.04759 -0.13341 -0.02395 73 2PZ 0.00004 -0.00001 -0.00001 0.00000 0.00003 74 3S 0.77940 0.10006 -0.26720 -1.02715 -0.70190 75 3PX -0.13814 0.14199 -0.22140 -0.36144 0.15157 76 3PY 0.21006 0.09108 -0.08379 -0.29405 -0.20013 77 3PZ 0.00006 -0.00001 -0.00001 -0.00001 0.00006 78 4XX -0.04138 0.01846 0.01001 0.02578 0.02285 79 4YY -0.00570 0.00506 0.00521 0.01964 0.02107 80 4ZZ -0.01923 -0.00621 -0.00046 0.04115 0.02283 81 4XY -0.00324 -0.00446 0.00482 -0.01221 -0.00611 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 27 28 29 30 V V V V V Eigenvalues -- 0.16702 0.19003 0.32781 0.39142 0.48386 1 1 C 1S 0.00002 -0.13647 0.00000 0.00000 0.00211 2 2S -0.00003 0.22886 0.00000 0.00000 -0.33456 3 2PX -0.00009 0.27813 0.00000 0.00000 -0.50360 4 2PY 0.00014 0.00000 -0.05631 0.43900 0.00000 5 2PZ -0.50837 -0.00010 0.00000 0.00000 0.00004 6 3S -0.00029 1.73380 0.00000 0.00000 0.92956 7 3PX -0.00030 0.98082 0.00000 0.00000 1.29674 8 3PY 0.00036 0.00000 -0.96999 -0.42998 0.00000 9 3PZ -1.30617 -0.00026 -0.00003 -0.00001 -0.00010 10 4XX 0.00000 -0.00684 0.00000 0.00000 -0.03445 11 4YY 0.00000 -0.03489 0.00000 0.00000 0.04247 12 4ZZ 0.00000 0.03575 0.00000 0.00000 0.00579 13 4XY -0.00001 0.00000 0.01203 -0.02725 0.00000 14 4XZ -0.01203 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00004 0.04050 -0.00622 -0.11510 -0.01392 17 2S 0.00008 -0.09652 -0.00897 0.08847 -0.27934 18 2PX 0.00009 0.04765 0.18394 -0.26052 -0.28687 19 2PY -0.00002 0.14428 0.16507 0.14671 -0.33747 20 2PZ -0.00720 0.00000 0.00002 -0.00002 -0.00001 21 3S 0.00040 -0.48237 1.31701 3.33527 0.14121 22 3PX 0.00046 0.08440 1.02736 -1.46061 0.41905 23 3PY -0.00009 0.16393 1.89906 2.35360 0.45221 24 3PZ 0.00777 0.00001 0.00008 -0.00010 0.00000 25 4XX 0.00000 -0.00101 0.01607 0.00145 -0.02854 26 4YY -0.00001 0.00266 -0.01364 -0.03279 -0.08176 27 4ZZ 0.00000 -0.00027 -0.01125 0.01564 0.03106 28 4XY -0.00001 0.01680 -0.00552 0.00233 -0.00631 29 4XZ 0.00196 0.00000 0.00000 0.00000 -0.00001 30 4YZ -0.00791 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00004 0.04050 0.00622 0.11510 -0.01392 32 2S -0.00007 -0.09652 0.00897 -0.08847 -0.27934 33 2PX -0.00010 0.04765 -0.18394 0.26052 -0.28687 34 2PY -0.00002 -0.14428 0.16507 0.14672 0.33747 35 2PZ -0.00720 -0.00001 -0.00001 0.00002 0.00000 36 3S -0.00051 -0.48237 -1.31701 -3.33527 0.14121 37 3PX -0.00048 0.08440 -1.02736 1.46061 0.41905 38 3PY -0.00019 -0.16393 1.89906 2.35360 -0.45221 39 3PZ 0.00777 -0.00001 -0.00007 0.00005 0.00000 40 4XX 0.00000 -0.00101 -0.01607 -0.00145 -0.02854 41 4YY 0.00001 0.00266 0.01364 0.03279 -0.08176 42 4ZZ 0.00000 -0.00027 0.01125 -0.01564 0.03106 43 4XY -0.00001 -0.01680 -0.00552 0.00233 0.00631 44 4XZ 0.00196 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00791 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.06127 0.04668 0.00000 0.00000 0.06116 47 2S 1.52491 -0.25531 0.00001 0.00001 0.10313 48 5 H 1S 0.00000 -0.04552 0.06555 -0.12629 -0.17685 49 2S -0.00064 0.37126 0.16094 1.24793 0.00251 50 6 H 1S 0.00001 -0.04552 -0.06555 0.12629 -0.17685 51 2S 0.00076 0.37126 -0.16094 -1.24793 0.00251 52 7 H 1S -0.06127 0.04668 0.00000 0.00000 0.06116 53 2S -1.52483 -0.25570 -0.00001 -0.00001 0.10314 54 8 O 1S 0.00001 0.04058 0.02775 -0.03966 0.01682 55 2S 0.00001 -0.04601 -0.05516 0.02170 0.01980 56 2PX 0.00006 0.22385 -0.27015 0.21532 -0.11641 57 2PY -0.00003 0.25019 -0.07831 0.00385 -0.05055 58 2PZ 0.09894 0.00002 0.00001 -0.00001 0.00001 59 3S -0.00018 -0.60865 -0.39223 0.99289 -0.45616 60 3PX 0.00007 0.40095 -0.71795 0.36378 0.05417 61 3PY 0.00001 0.51214 -0.17476 -0.36770 0.36217 62 3PZ 0.20780 0.00003 0.00001 0.00002 0.00000 63 4XX 0.00001 0.00126 -0.00479 -0.00993 0.04869 64 4YY 0.00001 0.01699 0.01610 0.00424 -0.05862 65 4ZZ 0.00000 0.02658 0.00455 -0.03780 0.05244 66 4XY 0.00000 0.00972 0.02512 0.04224 -0.04242 67 4XZ 0.00487 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.01230 0.00000 0.00000 0.00000 0.00000 69 9 O 1S -0.00003 0.04058 -0.02775 0.03966 0.01682 70 2S 0.00002 -0.04601 0.05516 -0.02170 0.01980 71 2PX -0.00009 0.22385 0.27015 -0.21532 -0.11641 72 2PY 0.00005 -0.25019 -0.07831 0.00385 0.05055 73 2PZ 0.09894 0.00001 0.00000 0.00000 0.00002 74 3S 0.00051 -0.60865 0.39223 -0.99289 -0.45616 75 3PX -0.00009 0.40095 0.71795 -0.36378 0.05417 76 3PY 0.00019 -0.51214 -0.17476 -0.36770 -0.36217 77 3PZ 0.20780 0.00001 0.00001 -0.00003 -0.00001 78 4XX -0.00001 0.00126 0.00479 0.00993 0.04869 79 4YY -0.00001 0.01699 -0.01610 -0.00424 -0.05862 80 4ZZ -0.00002 0.02658 -0.00455 0.03780 0.05244 81 4XY 0.00000 -0.00972 0.02512 0.04224 0.04242 82 4XZ 0.00487 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.01230 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.51811 0.52615 0.54661 0.58589 0.60587 1 1 C 1S 0.00001 0.02980 0.00000 0.00852 0.00000 2 2S -0.00015 -0.33409 0.00000 0.00766 0.00000 3 2PX -0.00024 -0.68987 0.00000 0.14495 0.00000 4 2PY 0.00000 0.00000 -0.85091 0.00000 0.11334 5 2PZ 0.25391 -0.00002 -0.00003 -0.00005 0.00004 6 3S 0.00026 0.58422 0.00000 -0.04859 0.00000 7 3PX 0.00052 1.42832 0.00000 -0.86589 0.00000 8 3PY 0.00001 0.00000 1.47144 0.00000 -0.20131 9 3PZ -0.63400 0.00010 0.00004 0.00020 -0.00010 10 4XX -0.00001 -0.00361 0.00000 0.04432 0.00000 11 4YY 0.00001 0.04077 0.00000 0.01871 0.00000 12 4ZZ 0.00001 0.01484 0.00000 -0.05075 0.00000 13 4XY 0.00000 0.00000 0.07921 0.00000 0.02711 14 4XZ -0.04944 0.00002 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 16 2 C 1S 0.00001 0.03743 -0.06397 -0.02173 0.04355 17 2S 0.00003 -0.01307 0.12264 -0.64525 0.27356 18 2PX 0.00008 0.27885 -0.15212 0.21950 -0.50906 19 2PY 0.00010 0.28111 0.10022 0.05707 -0.48701 20 2PZ 0.64977 -0.00025 0.00005 0.00005 -0.00005 21 3S 0.00005 0.25930 1.52258 1.14463 -1.36677 22 3PX -0.00007 -0.22685 -0.33898 -0.54951 1.35334 23 3PY -0.00020 -0.57491 1.18629 -0.21446 0.03197 24 3PZ -0.60703 0.00022 -0.00010 -0.00007 0.00012 25 4XX 0.00003 0.05045 -0.02683 -0.04738 -0.04953 26 4YY 0.00001 0.00981 -0.01650 -0.07314 0.11094 27 4ZZ -0.00001 -0.01351 0.02538 0.01066 -0.01520 28 4XY 0.00001 0.02726 0.02276 0.10781 -0.01416 29 4XZ -0.01339 0.00001 0.00000 0.00000 0.00000 30 4YZ 0.03443 -0.00001 0.00000 0.00001 -0.00001 31 3 C 1S 0.00001 0.03743 0.06397 -0.02173 -0.04355 32 2S 0.00003 -0.01307 -0.12264 -0.64525 -0.27356 33 2PX 0.00008 0.27885 0.15212 0.21950 0.50906 34 2PY -0.00011 -0.28111 0.10022 -0.05707 -0.48701 35 2PZ 0.64977 -0.00024 -0.00003 0.00008 0.00001 36 3S 0.00003 0.25930 -1.52258 1.14462 1.36677 37 3PX -0.00005 -0.22685 0.33898 -0.54951 -1.35334 38 3PY 0.00022 0.57490 1.18629 0.21446 0.03197 39 3PZ -0.60703 0.00022 0.00007 -0.00009 -0.00005 40 4XX 0.00002 0.05045 0.02683 -0.04738 0.04953 41 4YY 0.00001 0.00981 0.01650 -0.07314 -0.11094 42 4ZZ -0.00001 -0.01351 -0.02538 0.01066 0.01520 43 4XY -0.00001 -0.02726 0.02276 -0.10781 -0.01416 44 4XZ -0.01339 0.00001 0.00000 0.00000 0.00000 45 4YZ -0.03443 0.00001 0.00000 -0.00001 0.00000 46 4 H 1S 0.17323 0.13848 0.00000 -0.19412 0.00002 47 2S 0.13225 0.16777 0.00000 -0.18733 0.00002 48 5 H 1S 0.00007 0.13421 -0.15250 -0.41895 0.23086 49 2S -0.00008 -0.23988 0.59227 0.25966 -0.34407 50 6 H 1S 0.00006 0.13421 0.15250 -0.41895 -0.23086 51 2S -0.00009 -0.23988 -0.59227 0.25966 0.34407 52 7 H 1S -0.17310 0.13863 0.00000 -0.19401 -0.00002 53 2S -0.13210 0.16787 0.00000 -0.18730 -0.00002 54 8 O 1S 0.00000 -0.00478 -0.01084 0.01216 0.00691 55 2S 0.00009 0.26281 0.11748 -0.03049 -0.01566 56 2PX 0.00002 0.04610 0.02697 0.08811 0.15698 57 2PY -0.00009 -0.26831 -0.28196 -0.22087 -0.12525 58 2PZ 0.12387 -0.00003 0.00000 -0.00001 0.00001 59 3S -0.00037 -1.01994 -0.45554 -0.31782 -0.65991 60 3PX -0.00002 -0.09938 0.29626 -0.26162 -0.30195 61 3PY 0.00011 0.27605 0.02070 0.10960 0.15537 62 3PZ 0.15940 -0.00006 -0.00002 -0.00002 0.00000 63 4XX 0.00000 0.01003 -0.03550 -0.05305 -0.11204 64 4YY 0.00000 0.00616 0.00507 -0.00915 0.01284 65 4ZZ 0.00005 0.12456 0.04927 0.02757 0.03760 66 4XY 0.00000 -0.00895 -0.06227 0.04771 0.04409 67 4XZ 0.02221 -0.00001 0.00000 0.00000 -0.00001 68 4YZ -0.00623 0.00000 0.00001 0.00000 0.00000 69 9 O 1S 0.00000 -0.00478 0.01084 0.01216 -0.00691 70 2S 0.00009 0.26281 -0.11748 -0.03049 0.01566 71 2PX 0.00002 0.04610 -0.02697 0.08811 -0.15698 72 2PY 0.00010 0.26831 -0.28196 0.22087 -0.12525 73 2PZ 0.12387 -0.00002 -0.00002 0.00000 0.00000 74 3S -0.00040 -1.01994 0.45554 -0.31782 0.65991 75 3PX -0.00003 -0.09938 -0.29626 -0.26162 0.30195 76 3PY -0.00012 -0.27605 0.02070 -0.10960 0.15537 77 3PZ 0.15940 -0.00008 0.00002 -0.00003 0.00002 78 4XX 0.00000 0.01003 0.03550 -0.05305 0.11204 79 4YY 0.00000 0.00616 -0.00507 -0.00915 -0.01284 80 4ZZ 0.00005 0.12456 -0.04927 0.02757 -0.03760 81 4XY 0.00000 0.00895 -0.06227 -0.04772 0.04410 82 4XZ 0.02221 -0.00001 0.00000 -0.00001 0.00001 83 4YZ 0.00623 -0.00001 0.00001 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.62259 0.67071 0.73050 0.81340 0.81347 1 1 C 1S 0.00000 0.00000 -0.01722 -0.07761 0.00498 2 2S 0.00001 -0.00002 -0.38913 0.11690 -0.00764 3 2PX 0.00000 -0.00007 -0.00663 -0.26453 0.01693 4 2PY -0.00005 0.00002 0.00000 0.00000 0.00002 5 2PZ 0.00000 -0.63936 0.00020 -0.05560 -0.86527 6 3S -0.00001 0.00000 0.79252 0.02295 -0.00119 7 3PX 0.00000 0.00020 -0.79740 0.71716 -0.04604 8 3PY 0.00010 -0.00006 0.00000 0.00000 -0.00005 9 3PZ 0.00000 1.83962 -0.00047 0.11190 1.74057 10 4XX 0.00000 0.00003 0.07007 -0.08201 0.00525 11 4YY 0.00000 -0.00002 -0.11449 0.08988 -0.00580 12 4ZZ 0.00000 -0.00001 -0.04809 -0.07130 0.00460 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 0.10449 0.00001 -0.01198 -0.18679 15 4YZ 0.00295 0.00000 0.00000 0.00001 0.00000 16 2 C 1S 0.00000 0.00001 0.00203 0.02292 -0.00147 17 2S 0.00002 -0.00003 -0.32020 0.33960 -0.02190 18 2PX 0.00002 0.00001 0.34812 -0.18282 0.01174 19 2PY 0.00003 -0.00008 -0.26362 0.04327 -0.00274 20 2PZ -0.75345 0.30242 -0.00004 -0.00121 -0.01911 21 3S 0.00002 -0.00003 -0.19452 -0.39015 0.02494 22 3PX -0.00001 -0.00004 -0.87823 0.35262 -0.02251 23 3PY 0.00000 0.00019 0.93842 -0.08340 0.00515 24 3PZ 1.26249 -0.40082 0.00005 -0.00055 -0.00790 25 4XX -0.00001 0.00001 0.06669 0.08138 -0.00521 26 4YY 0.00000 0.00001 -0.06707 0.03684 -0.00239 27 4ZZ 0.00001 -0.00001 -0.00220 -0.04016 0.00258 28 4XY 0.00000 -0.00003 -0.04952 0.03101 -0.00200 29 4XZ 0.02246 -0.04362 0.00002 -0.00208 -0.03242 30 4YZ 0.01614 0.05992 -0.00001 0.00025 0.00372 31 3 C 1S 0.00000 0.00000 0.00203 0.02292 -0.00147 32 2S 0.00001 -0.00003 -0.32020 0.33960 -0.02190 33 2PX -0.00003 0.00003 0.34812 -0.18282 0.01182 34 2PY 0.00002 -0.00002 0.26362 -0.04327 0.00285 35 2PZ 0.75345 0.30243 -0.00002 -0.00121 -0.01911 36 3S -0.00006 -0.00007 -0.19452 -0.39013 0.02533 37 3PX 0.00006 -0.00003 -0.87823 0.35259 -0.02296 38 3PY 0.00001 -0.00002 -0.93842 0.08337 -0.00567 39 3PZ -1.26249 -0.40082 0.00002 -0.00054 -0.00790 40 4XX 0.00000 0.00001 0.06669 0.08138 -0.00521 41 4YY 0.00001 -0.00002 -0.06707 0.03684 -0.00237 42 4ZZ -0.00001 0.00000 -0.00220 -0.04016 0.00258 43 4XY 0.00000 0.00003 0.04952 -0.03101 0.00200 44 4XZ -0.02246 -0.04362 0.00002 -0.00209 -0.03242 45 4YZ 0.01614 -0.05992 0.00001 -0.00025 -0.00372 46 4 H 1S 0.00000 -0.36180 -0.18844 -0.55035 0.68201 47 2S 0.00000 -0.57134 -0.44315 0.49438 -1.63209 48 5 H 1S -0.00002 0.00015 0.36610 0.06881 -0.00434 49 2S 0.00001 -0.00002 0.51698 -0.14313 0.00900 50 6 H 1S 0.00002 0.00008 0.36610 0.06881 -0.00437 51 2S -0.00002 -0.00004 0.51698 -0.14310 0.00937 52 7 H 1S 0.00000 0.36190 -0.18833 -0.63301 -0.60605 53 2S 0.00000 0.57129 -0.44385 0.69920 1.55519 54 8 O 1S 0.00000 0.00000 -0.00067 0.00938 -0.00060 55 2S 0.00000 0.00003 -0.05822 -0.30512 0.01959 56 2PX 0.00000 -0.00001 0.18551 0.29613 -0.01896 57 2PY -0.00001 0.00004 0.14031 -0.15715 0.01010 58 2PZ 0.06949 -0.24435 0.00005 0.00748 0.11741 59 3S -0.00002 -0.00004 -0.10105 0.41981 -0.02707 60 3PX 0.00001 -0.00002 -0.15858 -0.22945 0.01465 61 3PY 0.00000 -0.00001 0.11040 0.25131 -0.01609 62 3PZ 0.11507 -0.04411 0.00001 -0.01744 -0.27218 63 4XX 0.00000 -0.00001 -0.09747 -0.03540 0.00226 64 4YY 0.00000 0.00002 0.01510 -0.14624 0.00939 65 4ZZ 0.00000 0.00001 0.02014 -0.09858 0.00633 66 4XY 0.00000 -0.00001 -0.03588 -0.00083 0.00006 67 4XZ 0.03073 0.00120 -0.00001 0.00318 0.04958 68 4YZ -0.03360 -0.02961 0.00000 0.00335 0.05227 69 9 O 1S 0.00000 0.00000 -0.00067 0.00938 -0.00060 70 2S -0.00001 0.00006 -0.05822 -0.30512 0.01958 71 2PX -0.00001 -0.00001 0.18551 0.29613 -0.01897 72 2PY -0.00003 -0.00004 -0.14031 0.15715 -0.01011 73 2PZ -0.06949 -0.24435 0.00006 0.00748 0.11741 74 3S 0.00008 -0.00009 -0.10105 0.41982 -0.02694 75 3PX 0.00001 0.00000 -0.15858 -0.22945 0.01469 76 3PY 0.00002 0.00000 -0.11040 -0.25131 0.01616 77 3PZ -0.11507 -0.04411 0.00000 -0.01745 -0.27218 78 4XX 0.00001 0.00001 -0.09747 -0.03540 0.00226 79 4YY 0.00000 0.00002 0.01510 -0.14624 0.00940 80 4ZZ -0.00001 0.00002 0.02014 -0.09858 0.00632 81 4XY 0.00000 0.00001 0.03588 0.00083 -0.00005 82 4XZ -0.03073 0.00120 -0.00001 0.00319 0.04958 83 4YZ -0.03360 0.02961 0.00000 -0.00335 -0.05227 41 42 43 44 45 V V V V V Eigenvalues -- 0.82909 0.86855 0.89962 0.97004 1.00043 1 1 C 1S 0.00000 -0.01365 -0.00193 0.00000 0.00000 2 2S 0.00000 -0.03291 -1.19897 0.00000 0.00000 3 2PX 0.00000 0.01965 0.53104 0.00001 0.00000 4 2PY -0.04426 0.00000 0.00000 -0.00010 0.27283 5 2PZ -0.00005 0.00006 -0.00002 0.00000 0.00000 6 3S 0.00000 -0.04516 3.14310 0.00002 0.00000 7 3PX 0.00000 -0.16822 -0.41375 0.00001 0.00000 8 3PY 0.12112 0.00000 0.00000 0.00030 -0.96465 9 3PZ 0.00006 -0.00010 0.00000 0.00000 0.00002 10 4XX 0.00000 0.04255 -0.03994 0.00000 0.00000 11 4YY 0.00000 -0.04167 -0.07269 0.00000 0.00000 12 4ZZ 0.00000 -0.04074 0.01994 0.00001 0.00000 13 4XY -0.02379 0.00000 0.00000 -0.00001 0.03180 14 4XZ -0.00002 0.00000 0.00002 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.11464 0.00004 16 2 C 1S -0.00614 0.01541 0.01285 0.00001 -0.01372 17 2S 0.03242 -0.78809 0.17326 0.00001 -0.33056 18 2PX 0.53892 -0.39213 -0.13474 -0.00004 0.03546 19 2PY -0.66385 0.39682 0.01230 -0.00003 -0.01363 20 2PZ 0.00000 -0.00001 -0.00001 -0.06551 0.00001 21 3S 2.13381 1.86649 -0.21202 0.00053 -0.60060 22 3PX -2.65194 0.91036 0.23506 -0.00032 1.55425 23 3PY 3.00659 -1.05071 0.02904 0.00040 -1.12403 24 3PZ -0.00008 0.00004 0.00001 0.44937 0.00017 25 4XX -0.01583 -0.00212 0.08229 0.00005 -0.15944 26 4YY 0.14628 -0.03669 0.01262 0.00002 -0.02600 27 4ZZ -0.01289 -0.06825 -0.03668 -0.00002 0.04558 28 4XY 0.02385 -0.12377 -0.00526 0.00000 0.05359 29 4XZ 0.00000 0.00001 0.00000 -0.00193 -0.00001 30 4YZ 0.00000 -0.00001 0.00000 -0.01331 0.00000 31 3 C 1S 0.00614 0.01541 0.01285 0.00000 0.01372 32 2S -0.03242 -0.78809 0.17326 0.00001 0.33056 33 2PX -0.53892 -0.39213 -0.13474 0.00003 -0.03546 34 2PY -0.66385 -0.39682 -0.01230 -0.00004 -0.01363 35 2PZ -0.00002 -0.00002 -0.00001 0.06551 0.00001 36 3S -2.13381 1.86649 -0.21202 -0.00054 0.60060 37 3PX 2.65194 0.91036 0.23506 0.00033 -1.55425 38 3PY 3.00659 1.05072 -0.02904 0.00043 -1.12403 39 3PZ 0.00009 0.00005 0.00000 -0.44937 -0.00018 40 4XX 0.01583 -0.00212 0.08229 -0.00005 0.15944 41 4YY -0.14628 -0.03669 0.01262 -0.00001 0.02600 42 4ZZ 0.01289 -0.06825 -0.03668 0.00002 -0.04558 43 4XY 0.02385 0.12377 0.00526 0.00000 0.05359 44 4XZ 0.00000 0.00001 0.00000 0.00193 0.00001 45 4YZ 0.00000 0.00001 0.00000 -0.01331 0.00000 46 4 H 1S 0.00006 -0.05558 0.40423 0.00000 -0.00001 47 2S -0.00010 -0.00509 -1.21371 0.00000 -0.00002 48 5 H 1S -0.22558 0.40123 0.03955 0.00010 -0.52582 49 2S 2.23709 -1.76299 -0.12473 0.00012 -0.65018 50 6 H 1S 0.22558 0.40123 0.03955 -0.00011 0.52582 51 2S -2.23709 -1.76299 -0.12473 -0.00012 0.65018 52 7 H 1S -0.00006 -0.05554 0.40429 0.00000 0.00001 53 2S 0.00010 -0.00527 -1.21383 0.00000 0.00001 54 8 O 1S -0.00651 -0.01176 0.00282 0.00000 0.00708 55 2S -0.07903 -0.06180 -0.24490 0.00016 -0.39215 56 2PX -0.03423 0.02958 0.09359 -0.00010 0.22473 57 2PY 0.03162 0.05935 -0.30400 0.00010 -0.25736 58 2PZ 0.00002 0.00001 -0.00003 -0.66393 -0.00021 59 3S 0.81545 0.25236 0.17035 -0.00023 0.44546 60 3PX 0.19557 -0.05064 0.03639 0.00026 -0.70261 61 3PY -0.29544 -0.33130 0.51049 -0.00021 0.58450 62 3PZ -0.00002 -0.00001 0.00002 0.86072 0.00027 63 4XX -0.02017 -0.06864 -0.10027 0.00006 -0.17400 64 4YY 0.02655 0.03796 -0.07853 0.00003 -0.05128 65 4ZZ -0.04974 -0.03085 -0.08222 0.00006 -0.12986 66 4XY -0.06646 -0.02402 -0.06202 0.00000 -0.04040 67 4XZ 0.00001 -0.00001 0.00000 -0.05569 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00774 0.00000 69 9 O 1S 0.00651 -0.01176 0.00282 0.00000 -0.00708 70 2S 0.07903 -0.06180 -0.24490 -0.00015 0.39215 71 2PX 0.03423 0.02958 0.09359 0.00010 -0.22473 72 2PY 0.03162 -0.05935 0.30400 0.00008 -0.25736 73 2PZ 0.00001 0.00002 -0.00002 0.66393 0.00018 74 3S -0.81545 0.25236 0.17035 0.00021 -0.44546 75 3PX -0.19557 -0.05064 0.03639 -0.00025 0.70261 76 3PY -0.29545 0.33130 -0.51049 -0.00019 0.58450 77 3PZ -0.00004 0.00000 0.00001 -0.86072 -0.00023 78 4XX 0.02017 -0.06864 -0.10027 -0.00006 0.17400 79 4YY -0.02655 0.03796 -0.07853 -0.00004 0.05128 80 4ZZ 0.04974 -0.03085 -0.08222 -0.00005 0.12986 81 4XY -0.06646 0.02402 0.06202 0.00000 -0.04040 82 4XZ 0.00000 -0.00001 0.00001 0.05569 0.00002 83 4YZ -0.00001 0.00000 0.00000 0.00774 -0.00001 46 47 48 49 50 V V V V V Eigenvalues -- 1.03208 1.05835 1.06479 1.13706 1.21242 1 1 C 1S 0.00000 0.00000 0.00001 -0.05310 -0.08609 2 2S 0.00000 0.00000 0.00021 -0.87964 -1.36262 3 2PX 0.00000 0.00000 0.00000 0.10015 -0.14912 4 2PY -0.08570 -0.10396 0.00007 0.00000 0.00000 5 2PZ -0.00001 -0.00009 -0.14517 -0.00003 -0.00003 6 3S 0.00000 0.00000 -0.00025 1.52118 3.63070 7 3PX 0.00000 0.00000 0.00018 -0.17525 0.07974 8 3PY 0.58304 -0.19811 -0.00002 0.00000 0.00000 9 3PZ 0.00009 0.00065 1.12566 0.00030 0.00015 10 4XX 0.00000 0.00000 0.00006 -0.33787 0.02670 11 4YY 0.00000 0.00000 0.00005 -0.00900 -0.05104 12 4ZZ 0.00000 0.00000 -0.00004 0.12138 -0.10062 13 4XY -0.00407 -0.12269 0.00006 0.00000 0.00000 14 4XZ 0.00002 0.00008 0.14570 0.00009 -0.00002 15 4YZ -0.00003 0.00002 0.00000 0.00000 0.00001 16 2 C 1S -0.02394 0.00834 0.00000 0.00644 0.01120 17 2S -1.39903 0.10388 0.00019 -0.03899 0.24241 18 2PX -0.20310 -0.16630 0.00008 -0.07338 0.11970 19 2PY -0.27132 -0.15949 0.00010 0.10835 0.11108 20 2PZ -0.00001 0.00001 0.01093 0.00001 0.00001 21 3S 6.01625 -0.92465 -0.00046 0.84114 -0.96566 22 3PX -0.29611 2.34511 -0.00117 -0.02391 0.85056 23 3PY 2.49094 -0.39534 0.00003 -0.72813 -0.18331 24 3PZ -0.00005 0.00014 0.13261 -0.00002 0.00004 25 4XX -0.09229 -0.00733 0.00002 -0.03281 -0.04208 26 4YY 0.04364 -0.00398 0.00000 0.00247 0.08506 27 4ZZ -0.06059 0.00306 0.00000 0.03489 -0.08396 28 4XY 0.01299 0.04976 -0.00005 0.12574 -0.07679 29 4XZ 0.00000 0.00005 0.07658 0.00001 -0.00002 30 4YZ 0.00001 0.00007 0.11946 0.00004 0.00001 31 3 C 1S 0.02394 -0.00834 0.00000 0.00644 0.01120 32 2S 1.39903 -0.10388 -0.00002 -0.03899 0.24241 33 2PX 0.20310 0.16630 -0.00014 -0.07338 0.11970 34 2PY -0.27132 -0.15949 0.00013 -0.10835 -0.11108 35 2PZ 0.00001 0.00001 0.01093 0.00000 0.00000 36 3S -6.01625 0.92465 0.00001 0.84114 -0.96567 37 3PX 0.29611 -2.34511 0.00126 -0.02391 0.85056 38 3PY 2.49094 -0.39534 -0.00022 0.72813 0.18332 39 3PZ 0.00006 0.00001 0.13261 0.00003 0.00003 40 4XX 0.09229 0.00733 0.00000 -0.03281 -0.04208 41 4YY -0.04364 0.00398 0.00001 0.00247 0.08506 42 4ZZ 0.06059 -0.00306 -0.00001 0.03489 -0.08396 43 4XY 0.01299 0.04976 -0.00001 -0.12574 0.07679 44 4XZ 0.00001 0.00004 0.07658 0.00001 0.00000 45 4YZ -0.00001 -0.00007 -0.11946 -0.00004 -0.00002 46 4 H 1S -0.00002 -0.00012 -0.21354 0.00403 -0.39355 47 2S -0.00001 -0.00016 -0.25359 -0.50114 -0.55201 48 5 H 1S 0.11237 -0.56907 0.00033 -0.10967 -0.17865 49 2S -0.22078 -0.56691 0.00036 -0.28241 -0.19471 50 6 H 1S -0.11237 0.56907 -0.00026 -0.10967 -0.17865 51 2S 0.22078 0.56691 -0.00028 -0.28241 -0.19471 52 7 H 1S 0.00002 0.00012 0.21354 0.00417 -0.39351 53 2S 0.00001 0.00016 0.25382 -0.50103 -0.55187 54 8 O 1S 0.00566 0.01043 -0.00001 0.02266 -0.02061 55 2S 0.24730 0.18878 -0.00021 0.37393 -0.34430 56 2PX -0.11969 0.05572 -0.00006 0.28754 -0.38281 57 2PY 0.02923 0.44089 -0.00034 0.33204 0.15537 58 2PZ 0.00013 0.00036 0.58608 0.00012 0.00001 59 3S -0.12229 -1.21735 0.00090 -1.19683 0.71891 60 3PX 0.49663 -0.52894 0.00031 -0.63157 1.26080 61 3PY -0.19803 -0.55820 0.00049 -0.52563 -0.24425 62 3PZ -0.00018 -0.00061 -0.97745 -0.00023 -0.00004 63 4XX 0.13551 0.01654 -0.00005 0.22571 -0.13409 64 4YY 0.12324 -0.00038 -0.00002 -0.05798 -0.13259 65 4ZZ -0.01568 0.17088 -0.00013 0.20089 -0.00696 66 4XY -0.04490 0.00622 0.00000 0.02895 -0.00966 67 4XZ 0.00001 -0.00005 -0.08480 -0.00003 -0.00001 68 4YZ -0.00001 -0.00006 -0.09786 -0.00003 0.00001 69 9 O 1S -0.00566 -0.01043 0.00001 0.02266 -0.02061 70 2S -0.24730 -0.18878 0.00005 0.37393 -0.34430 71 2PX 0.11969 -0.05572 -0.00006 0.28754 -0.38281 72 2PY 0.02923 0.44089 -0.00016 -0.33204 -0.15537 73 2PZ 0.00002 0.00026 0.58608 0.00010 0.00000 74 3S 0.12229 1.21735 -0.00046 -1.19683 0.71891 75 3PX -0.49663 0.52894 -0.00007 -0.63157 1.26080 76 3PY -0.19803 -0.55820 0.00019 0.52563 0.24425 77 3PZ -0.00005 -0.00043 -0.97745 -0.00020 -0.00001 78 4XX -0.13551 -0.01654 0.00000 0.22572 -0.13409 79 4YY -0.12324 0.00038 0.00000 -0.05798 -0.13259 80 4ZZ 0.01568 -0.17088 0.00005 0.20089 -0.00696 81 4XY -0.04490 0.00622 0.00000 -0.02895 0.00966 82 4XZ -0.00002 -0.00004 -0.08480 -0.00002 0.00001 83 4YZ 0.00001 0.00005 0.09786 0.00002 -0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 1.34427 1.38942 1.40198 1.45634 1.51159 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 -0.02562 2 2S 0.00000 0.00004 0.00000 0.00011 -0.34301 3 2PX 0.00000 -0.00001 -0.00002 -0.00010 0.31220 4 2PY -0.19499 -0.00014 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.03943 -0.13823 -0.00004 6 3S 0.00000 -0.00015 -0.00011 -0.00090 2.80154 7 3PX 0.00000 -0.00001 0.00003 -0.00006 0.20077 8 3PY -1.20856 -0.00090 0.00008 -0.00003 0.00000 9 3PZ -0.00008 0.00000 -0.07006 0.78258 -0.00004 10 4XX 0.00000 0.00001 -0.00007 0.00002 -0.31128 11 4YY 0.00000 -0.00003 0.00003 -0.00008 0.37548 12 4ZZ 0.00000 0.00002 0.00003 0.00004 -0.02073 13 4XY -0.19031 -0.00010 0.00001 0.00000 0.00000 14 4XZ -0.00001 0.00000 -0.14191 0.03634 0.00002 15 4YZ -0.00043 0.58378 0.00000 0.00000 0.00003 16 2 C 1S -0.01912 -0.00002 0.00000 0.00000 0.00013 17 2S -0.06294 -0.00010 -0.00001 0.00010 -0.15918 18 2PX 0.06655 0.00007 0.00003 0.00002 -0.05439 19 2PY 0.07867 0.00008 -0.00001 0.00003 -0.11455 20 2PZ 0.00003 -0.04374 0.02823 0.18968 0.00005 21 3S 0.43492 0.00063 -0.00012 -0.00016 -0.72202 22 3PX 0.22755 0.00009 -0.00001 0.00028 -0.39262 23 3PY 1.76223 0.00153 0.00005 -0.00033 1.10340 24 3PZ 0.00026 -0.21521 -0.07221 -0.04646 -0.00001 25 4XX -0.10608 -0.00006 -0.00005 0.00002 -0.19964 26 4YY 0.02432 0.00002 0.00000 -0.00001 0.03597 27 4ZZ 0.02078 -0.00001 0.00005 -0.00001 0.10120 28 4XY -0.09203 -0.00005 -0.00002 0.00000 0.09755 29 4XZ 0.00012 -0.19746 0.41843 0.26497 0.00004 30 4YZ 0.00005 -0.05015 0.18605 -0.55724 -0.00015 31 3 C 1S 0.01912 0.00002 0.00000 0.00000 0.00013 32 2S 0.06294 0.00008 -0.00001 0.00004 -0.15918 33 2PX -0.06655 -0.00007 0.00002 0.00001 -0.05439 34 2PY 0.07867 0.00008 0.00000 -0.00004 0.11455 35 2PZ -0.00003 0.04374 0.02823 0.18968 0.00004 36 3S -0.43492 -0.00053 -0.00006 0.00032 -0.72202 37 3PX -0.22755 -0.00013 0.00003 0.00004 -0.39262 38 3PY 1.76223 0.00155 -0.00007 0.00022 -1.10340 39 3PZ -0.00025 0.21521 -0.07221 -0.04646 -0.00003 40 4XX 0.10608 0.00008 -0.00003 0.00003 -0.19964 41 4YY -0.02432 -0.00003 0.00000 0.00000 0.03597 42 4ZZ -0.02078 -0.00001 0.00003 -0.00001 0.10120 43 4XY -0.09203 -0.00006 0.00002 -0.00001 -0.09755 44 4XZ -0.00013 0.19746 0.41843 0.26497 0.00003 45 4YZ 0.00002 -0.05015 -0.18605 0.55724 0.00016 46 4 H 1S 0.00001 0.00001 0.01967 -0.08831 -0.14140 47 2S 0.00002 0.00002 -0.09394 -0.34260 -0.38765 48 5 H 1S 0.30622 0.00026 0.00002 -0.00013 0.53565 49 2S 0.39098 0.00035 0.00004 -0.00013 0.43867 50 6 H 1S -0.30622 -0.00026 0.00001 -0.00012 0.53565 51 2S -0.39098 -0.00035 0.00002 -0.00010 0.43867 52 7 H 1S -0.00001 0.00001 -0.01961 0.08840 -0.14141 53 2S -0.00002 0.00002 0.09398 0.34280 -0.38763 54 8 O 1S 0.00615 0.00001 0.00000 -0.00001 0.04127 55 2S 0.27349 0.00026 -0.00001 -0.00016 0.41287 56 2PX 0.55747 0.00042 -0.00002 0.00006 -0.18276 57 2PY 0.05845 0.00003 -0.00001 0.00006 -0.22414 58 2PZ -0.00013 0.10619 -0.09612 0.08485 0.00000 59 3S -0.47094 -0.00044 0.00003 0.00052 -1.44281 60 3PX -1.73996 -0.00138 0.00009 -0.00027 0.86824 61 3PY -0.41010 -0.00031 0.00003 -0.00032 1.01818 62 3PZ 0.00030 -0.25319 0.32021 -0.25465 -0.00003 63 4XX 0.19482 0.00016 0.00002 -0.00008 0.28168 64 4YY 0.00053 0.00002 0.00000 -0.00003 -0.06763 65 4ZZ -0.00249 0.00000 -0.00003 -0.00003 0.16274 66 4XY -0.08236 -0.00011 0.00000 -0.00005 0.24218 67 4XZ 0.00025 -0.35086 -0.31037 0.00013 0.00001 68 4YZ 0.00017 -0.21201 0.24069 0.05980 -0.00002 69 9 O 1S -0.00615 -0.00001 -0.00001 -0.00002 0.04127 70 2S -0.27349 -0.00025 -0.00011 -0.00028 0.41287 71 2PX -0.55747 -0.00040 0.00001 0.00003 -0.18276 72 2PY 0.05845 0.00003 -0.00001 -0.00008 0.22414 73 2PZ 0.00009 -0.10619 -0.09612 0.08485 0.00000 74 3S 0.47094 0.00043 0.00030 0.00090 -1.44281 75 3PX 1.73996 0.00128 0.00000 -0.00012 0.86824 76 3PY -0.41010 -0.00029 0.00006 0.00039 -1.01818 77 3PZ -0.00022 0.25318 0.32021 -0.25465 -0.00002 78 4XX -0.19482 -0.00018 0.00000 -0.00013 0.28168 79 4YY -0.00053 0.00001 -0.00004 -0.00006 -0.06763 80 4ZZ 0.00249 -0.00001 -0.00005 -0.00005 0.16274 81 4XY -0.08236 -0.00011 0.00001 0.00006 -0.24218 82 4XZ -0.00026 0.35086 -0.31037 0.00013 0.00000 83 4YZ 0.00016 -0.21201 -0.24069 -0.05980 -0.00004 56 57 58 59 60 V V V V V Eigenvalues -- 1.57588 1.69490 1.70470 1.89268 1.90805 1 1 C 1S 0.00000 0.00000 -0.06190 -0.02751 0.00000 2 2S 0.00000 0.00000 -0.87546 -0.34055 0.00000 3 2PX 0.00001 0.00000 0.03869 0.03306 0.00000 4 2PY 0.00002 -0.31483 0.00000 0.00000 -0.11653 5 2PZ 0.00000 0.00000 -0.00001 -0.00004 0.00000 6 3S 0.00007 0.00000 3.52146 1.34348 0.00000 7 3PX 0.00000 0.00000 1.09620 0.18315 0.00000 8 3PY -0.00002 -0.64052 0.00000 0.00000 0.20956 9 3PZ 0.00000 -0.00007 -0.00005 -0.00039 0.00000 10 4XX -0.00001 0.00000 0.24545 -0.29447 0.00000 11 4YY 0.00002 0.00000 0.07438 0.21067 0.00000 12 4ZZ -0.00001 0.00000 -0.30734 0.08135 0.00000 13 4XY -0.00004 -0.11251 0.00000 0.00000 0.34723 14 4XZ 0.00000 -0.00001 -0.00003 0.00016 0.00000 15 4YZ -0.24153 0.00008 0.00001 0.00002 0.00002 16 2 C 1S 0.00000 -0.03366 -0.00618 0.01187 -0.01363 17 2S 0.00003 -0.60705 -0.01179 0.27213 -0.14388 18 2PX -0.00001 -0.01135 -0.06886 0.09717 0.07548 19 2PY -0.00001 -0.06338 -0.05518 0.02214 0.26677 20 2PZ -0.11254 0.00000 0.00002 0.00000 0.00001 21 3S -0.00035 5.18016 0.59038 -0.28294 2.11340 22 3PX 0.00015 -2.91859 -0.16717 0.35003 -1.09134 23 3PY -0.00026 2.55958 -0.23217 -0.14100 1.55437 24 3PZ 0.13229 -0.00013 -0.00005 0.00001 -0.00002 25 4XX 0.00005 0.02064 0.13902 -0.10341 -0.05900 26 4YY -0.00001 0.01728 0.03911 -0.06778 0.07113 27 4ZZ -0.00004 0.05520 -0.21919 0.22949 -0.00538 28 4XY 0.00003 -0.08429 0.02548 -0.57812 0.20143 29 4XZ -0.38996 0.00002 0.00008 -0.00001 -0.00001 30 4YZ 0.02665 -0.00001 -0.00004 -0.00004 0.00002 31 3 C 1S 0.00000 0.03366 -0.00618 0.01187 0.01363 32 2S -0.00005 0.60705 -0.01179 0.27213 0.14388 33 2PX 0.00000 0.01135 -0.06886 0.09717 -0.07548 34 2PY -0.00001 -0.06338 0.05518 -0.02214 0.26677 35 2PZ 0.11254 0.00001 0.00002 0.00001 0.00000 36 3S 0.00033 -5.18016 0.59038 -0.28294 -2.11340 37 3PX -0.00021 2.91859 -0.16717 0.35003 1.09134 38 3PY -0.00034 2.55959 0.23217 0.14100 1.55437 39 3PZ -0.13229 0.00008 -0.00003 0.00000 0.00000 40 4XX -0.00004 -0.02064 0.13902 -0.10341 0.05900 41 4YY 0.00000 -0.01728 0.03911 -0.06778 -0.07113 42 4ZZ 0.00003 -0.05520 -0.21919 0.22949 0.00539 43 4XY -0.00001 -0.08429 -0.02548 0.57812 0.20143 44 4XZ 0.38996 0.00003 0.00007 0.00002 0.00003 45 4YZ 0.02665 0.00003 0.00005 0.00005 0.00005 46 4 H 1S 0.00000 0.00001 -0.18750 -0.11030 -0.00001 47 2S -0.00001 0.00002 -0.26546 -0.14393 0.00000 48 5 H 1S -0.00002 0.24307 -0.13474 -0.40349 0.37443 49 2S -0.00009 1.04171 -0.09942 0.01696 0.48945 50 6 H 1S 0.00008 -0.24307 -0.13474 -0.40349 -0.37443 51 2S 0.00012 -1.04171 -0.09942 0.01696 -0.48945 52 7 H 1S 0.00000 -0.00001 -0.18751 -0.11062 0.00001 53 2S -0.00001 -0.00002 -0.26542 -0.14413 -0.00001 54 8 O 1S 0.00000 -0.07906 0.06548 -0.01526 0.00715 55 2S 0.00001 -1.19241 0.87813 0.30095 -0.29931 56 2PX -0.00003 0.00586 -0.01092 0.18009 0.14142 57 2PY -0.00002 0.15995 -0.02596 -0.09191 0.31109 58 2PZ 0.03271 -0.00001 0.00000 -0.00004 0.00001 59 3S -0.00010 4.09316 -2.99456 -0.35382 0.72123 60 3PX 0.00005 0.45580 0.02501 0.25634 -0.00233 61 3PY 0.00009 -1.06177 0.83635 0.17797 -0.58905 62 3PZ 0.11683 0.00006 -0.00003 0.00012 -0.00001 63 4XX 0.00003 -0.28495 0.35290 -0.05587 -0.44772 64 4YY -0.00001 -0.59208 0.46573 0.14011 0.41842 65 4ZZ -0.00001 0.02144 -0.21596 0.00968 -0.03943 66 4XY 0.00002 0.04614 -0.05728 0.06323 -0.20778 67 4XZ -0.23397 -0.00002 0.00000 -0.00009 0.00002 68 4YZ 0.43398 0.00004 0.00000 -0.00014 0.00007 69 9 O 1S 0.00000 0.07906 0.06548 -0.01526 -0.00715 70 2S 0.00004 1.19241 0.87813 0.30095 0.29932 71 2PX 0.00002 -0.00586 -0.01092 0.18009 -0.14142 72 2PY 0.00000 0.15995 0.02596 0.09191 0.31109 73 2PZ -0.03271 0.00002 0.00000 -0.00004 0.00000 74 3S -0.00005 -4.09316 -2.99455 -0.35382 -0.72123 75 3PX -0.00001 -0.45580 0.02501 0.25635 0.00233 76 3PY 0.00000 -1.06177 -0.83635 -0.17797 -0.58906 77 3PZ -0.11683 -0.00010 -0.00006 0.00013 -0.00001 78 4XX -0.00002 0.28495 0.35290 -0.05587 0.44772 79 4YY -0.00001 0.59208 0.46573 0.14011 -0.41842 80 4ZZ 0.00006 -0.02144 -0.21596 0.00968 0.03943 81 4XY -0.00001 0.04614 0.05728 -0.06323 -0.20778 82 4XZ 0.23397 -0.00001 0.00000 -0.00008 -0.00001 83 4YZ 0.43398 0.00004 0.00003 0.00017 0.00003 61 62 63 64 65 V V V V V Eigenvalues -- 1.93534 1.97313 1.98175 2.04103 2.18563 1 1 C 1S -0.05399 0.00002 0.00000 -0.04201 -0.03179 2 2S -0.35368 0.00005 0.00000 0.06667 -0.57976 3 2PX 0.04082 -0.00005 0.00000 0.22920 -0.03696 4 2PY 0.00000 0.00006 0.33523 0.00000 0.00000 5 2PZ 0.00004 0.13904 -0.00002 0.00003 -0.00001 6 3S 1.83434 -0.00076 0.00000 1.42024 1.36851 7 3PX 0.48942 0.00001 0.00000 -0.17478 0.91178 8 3PY 0.00000 -0.00007 -0.16673 0.00000 0.00000 9 3PZ 0.00062 1.36266 -0.00026 0.00031 -0.00006 10 4XX 0.39955 -0.00026 0.00000 -0.34636 0.38313 11 4YY -0.54032 0.00030 0.00000 -0.10738 0.37780 12 4ZZ 0.17727 -0.00007 0.00000 0.50432 -0.74359 13 4XY 0.00000 -0.00012 -0.67723 0.00000 0.00000 14 4XZ -0.00024 -0.56357 0.00009 -0.00010 -0.00049 15 4YZ -0.00002 0.00000 0.00008 0.00001 0.00016 16 2 C 1S 0.01490 -0.00001 -0.00822 0.00999 0.05039 17 2S 0.32545 -0.00003 0.12432 0.15405 0.44073 18 2PX -0.30116 0.00012 -0.07320 -0.03447 -0.09046 19 2PY -0.02806 -0.00001 0.21057 0.21438 0.28623 20 2PZ 0.00000 0.02019 0.00000 0.00001 0.00008 21 3S -0.07022 0.00009 0.73389 -0.06329 -0.59971 22 3PX 0.28933 -0.00005 -0.43238 -0.10801 0.51660 23 3PY -0.14113 0.00010 0.45029 -0.19623 -0.44792 24 3PZ -0.00001 0.03770 -0.00003 0.00000 0.00014 25 4XX -0.40120 0.00002 -0.14353 0.40379 0.01980 26 4YY 0.09329 0.00010 0.15566 -0.45219 -0.38107 27 4ZZ 0.30665 -0.00014 0.04529 0.16647 0.53865 28 4XY 0.14379 -0.00022 0.13938 0.10125 0.09130 29 4XZ -0.00003 -0.15904 0.00006 -0.00001 -0.00037 30 4YZ 0.00001 0.00355 0.00005 0.00001 -0.00006 31 3 C 1S 0.01490 0.00000 0.00822 0.00999 0.05039 32 2S 0.32545 -0.00010 -0.12432 0.15405 0.44073 33 2PX -0.30116 0.00015 0.07320 -0.03447 -0.09046 34 2PY 0.02806 0.00008 0.21057 -0.21438 -0.28623 35 2PZ 0.00000 0.02019 -0.00001 0.00001 0.00005 36 3S -0.07022 -0.00008 -0.73389 -0.06329 -0.59971 37 3PX 0.28933 0.00006 0.43238 -0.10801 0.51659 38 3PY 0.14112 0.00000 0.45029 0.19623 0.44791 39 3PZ 0.00000 0.03770 0.00000 0.00000 0.00007 40 4XX -0.40120 0.00007 0.14353 0.40379 0.01980 41 4YY 0.09329 0.00004 -0.15566 -0.45219 -0.38107 42 4ZZ 0.30665 -0.00015 -0.04529 0.16647 0.53865 43 4XY -0.14379 0.00027 0.13939 -0.10125 -0.09130 44 4XZ -0.00004 -0.15904 0.00002 -0.00002 -0.00036 45 4YZ -0.00001 -0.00355 0.00007 0.00000 0.00026 46 4 H 1S -0.33913 -0.64716 0.00012 -0.36309 0.21001 47 2S -0.09219 -0.31214 0.00006 -0.14933 -0.06448 48 5 H 1S 0.17092 -0.00018 0.19713 0.09043 0.15442 49 2S -0.22123 0.00011 0.14618 -0.03845 -0.28817 50 6 H 1S 0.17092 -0.00024 -0.19713 0.09043 0.15442 51 2S -0.22123 0.00008 -0.14618 -0.03845 -0.28817 52 7 H 1S -0.33857 0.64755 -0.00012 -0.36273 0.21033 53 2S -0.09185 0.31222 -0.00006 -0.14924 -0.06460 54 8 O 1S 0.00901 -0.00002 -0.02420 0.02083 0.02228 55 2S 0.52241 -0.00016 0.08337 0.30160 -0.16846 56 2PX 0.06368 0.00007 -0.21663 -0.27469 0.04886 57 2PY -0.14234 0.00001 -0.13892 -0.07470 0.13028 58 2PZ 0.00009 0.18571 -0.00002 0.00005 0.00003 59 3S -1.15676 0.00061 0.31415 -0.90135 -0.05292 60 3PX -0.05299 -0.00003 0.37451 0.43815 0.27596 61 3PY 0.38907 -0.00018 -0.01003 0.37276 0.01611 62 3PZ -0.00025 -0.55111 0.00008 -0.00015 -0.00014 63 4XX -0.12051 0.00002 -0.19999 -0.00219 0.03936 64 4YY 0.17583 -0.00004 0.01766 0.08336 0.00212 65 4ZZ 0.22249 -0.00011 0.16523 0.06255 0.00002 66 4XY -0.10175 0.00007 -0.36048 -0.18544 0.01342 67 4XZ 0.00010 0.20862 -0.00001 0.00008 -0.00046 68 4YZ 0.00021 0.49183 -0.00004 0.00013 -0.00001 69 9 O 1S 0.00901 -0.00001 0.02420 0.02083 0.02228 70 2S 0.52241 -0.00020 -0.08337 0.30160 -0.16846 71 2PX 0.06368 0.00016 0.21663 -0.27469 0.04886 72 2PY 0.14234 -0.00008 -0.13892 0.07470 -0.13028 73 2PZ 0.00010 0.18571 -0.00005 0.00004 0.00001 74 3S -1.15676 0.00050 -0.31415 -0.90135 -0.05291 75 3PX -0.05299 -0.00016 -0.37451 0.43815 0.27596 76 3PY -0.38907 0.00021 -0.01003 -0.37276 -0.01611 77 3PZ -0.00026 -0.55111 0.00012 -0.00015 -0.00008 78 4XX -0.12052 0.00008 0.19999 -0.00219 0.03936 79 4YY 0.17584 0.00000 -0.01766 0.08336 0.00212 80 4ZZ 0.22249 -0.00019 -0.16523 0.06255 0.00002 81 4XY 0.10175 -0.00020 -0.36048 0.18544 -0.01342 82 4XZ 0.00010 0.20862 -0.00007 0.00006 -0.00057 83 4YZ -0.00021 -0.49183 0.00014 -0.00011 0.00013 66 67 68 69 70 V V V V V Eigenvalues -- 2.20268 2.21277 2.21968 2.36803 2.42629 1 1 C 1S 0.00000 0.00001 -0.00002 0.00000 0.00000 2 2S 0.00000 0.00012 -0.00049 -0.00001 -0.00002 3 2PX 0.00000 -0.00001 -0.00006 0.00000 -0.00003 4 2PY -0.05695 -0.00004 -0.00004 -0.00003 0.00001 5 2PZ -0.00001 0.00000 0.00380 0.00000 -0.03561 6 3S 0.00000 -0.00038 0.00099 0.00002 -0.00004 7 3PX 0.00000 -0.00018 0.00070 0.00001 -0.00006 8 3PY 0.02608 0.00007 0.00001 -0.00003 0.00000 9 3PZ -0.00006 0.00000 0.16349 0.00000 0.17065 10 4XX 0.00000 -0.00005 0.00035 0.00000 0.00006 11 4YY 0.00000 -0.00011 0.00033 0.00000 0.00002 12 4ZZ 0.00000 0.00016 -0.00065 0.00000 -0.00007 13 4XY 0.08314 0.00020 0.00003 0.00000 -0.00001 14 4XZ -0.00018 0.00000 0.42558 0.00000 0.88093 15 4YZ -0.00090 0.70162 0.00000 0.37234 0.00000 16 2 C 1S 0.04451 0.00005 0.00006 0.00000 0.00001 17 2S 0.57489 0.00066 0.00061 0.00002 0.00000 18 2PX -0.24109 -0.00027 -0.00014 0.00000 0.00003 19 2PY -0.02771 -0.00015 0.00025 -0.00003 0.00004 20 2PZ -0.00007 0.08018 -0.07439 -0.09893 0.04850 21 3S -2.45698 -0.00366 -0.00161 -0.00027 -0.00009 22 3PX 1.04124 0.00157 0.00090 0.00012 0.00010 23 3PY -1.12746 -0.00170 -0.00083 -0.00011 -0.00002 24 3PZ -0.00006 0.15631 -0.11433 -0.39306 0.09210 25 4XX -0.49354 -0.00061 -0.00025 -0.00006 -0.00003 26 4YY -0.01318 0.00001 -0.00033 -0.00003 0.00000 27 4ZZ 0.58789 0.00064 0.00078 0.00009 0.00004 28 4XY -0.08046 -0.00020 -0.00003 -0.00001 0.00001 29 4XZ -0.00031 0.00110 0.41627 0.52879 -0.29342 30 4YZ -0.00077 0.55930 0.18403 -0.42262 -0.05529 31 3 C 1S -0.04451 -0.00007 0.00002 0.00000 0.00001 32 2S -0.57489 -0.00083 0.00008 -0.00005 0.00002 33 2PX 0.24109 0.00032 0.00009 0.00002 0.00001 34 2PY -0.02771 -0.00005 -0.00026 -0.00002 -0.00003 35 2PZ 0.00014 -0.08018 -0.07439 0.09893 0.04850 36 3S 2.45698 0.00388 0.00051 0.00027 -0.00014 37 3PX -1.04124 -0.00174 -0.00001 -0.00015 0.00011 38 3PY -1.12746 -0.00187 -0.00014 -0.00015 0.00006 39 3PZ 0.00019 -0.15631 -0.11433 0.39306 0.09210 40 4XX 0.49354 0.00058 0.00024 0.00004 -0.00004 41 4YY 0.01318 0.00016 -0.00033 0.00003 -0.00002 42 4ZZ -0.58789 -0.00085 0.00021 -0.00007 0.00007 43 4XY -0.08046 -0.00017 -0.00005 0.00000 -0.00001 44 4XZ -0.00012 -0.00110 0.41627 -0.52879 -0.29342 45 4YZ -0.00059 0.55930 -0.18402 -0.42262 0.05529 46 4 H 1S -0.00006 -0.00003 0.13860 0.00000 0.37930 47 2S 0.00005 0.00003 -0.12768 0.00000 -0.22993 48 5 H 1S 0.08392 0.00000 0.00015 0.00000 0.00002 49 2S -0.38858 -0.00056 -0.00039 -0.00004 -0.00004 50 6 H 1S -0.08392 -0.00006 0.00006 0.00001 0.00003 51 2S 0.38858 0.00067 -0.00005 0.00006 -0.00006 52 7 H 1S 0.00006 -0.00002 -0.13824 0.00000 -0.37935 53 2S -0.00005 0.00002 0.12758 0.00000 0.22994 54 8 O 1S 0.02501 0.00003 0.00003 0.00000 -0.00001 55 2S -0.23943 -0.00019 -0.00033 -0.00001 -0.00005 56 2PX -0.22083 -0.00027 -0.00006 -0.00001 0.00000 57 2PY 0.16660 0.00017 0.00019 0.00001 -0.00001 58 2PZ -0.00005 0.03560 -0.02031 0.08473 0.06170 59 3S -0.39711 -0.00080 0.00001 -0.00005 0.00026 60 3PX 0.02753 -0.00014 0.00027 -0.00003 0.00009 61 3PY -0.06374 0.00001 -0.00008 -0.00001 -0.00008 62 3PZ 0.00017 -0.16242 0.09634 -0.34889 -0.28849 63 4XX 0.24183 0.00036 0.00018 0.00005 0.00001 64 4YY 0.04342 0.00005 -0.00001 0.00003 0.00003 65 4ZZ -0.30749 -0.00042 -0.00017 -0.00008 -0.00009 66 4XY -0.05993 -0.00002 0.00005 0.00002 -0.00004 67 4XZ -0.00062 0.26858 0.64158 -0.21288 -0.16046 68 4YZ -0.00048 0.32977 0.09405 0.44787 0.52055 69 9 O 1S -0.02501 -0.00004 0.00000 0.00000 -0.00001 70 2S 0.23943 0.00019 -0.00008 0.00001 -0.00008 71 2PX 0.22083 0.00026 0.00015 0.00001 -0.00001 72 2PY 0.16660 0.00021 -0.00003 0.00001 0.00000 73 2PZ 0.00008 -0.03559 -0.02031 -0.08473 0.06170 74 3S 0.39711 0.00101 0.00030 0.00000 0.00032 75 3PX -0.02753 0.00000 0.00022 0.00004 0.00011 76 3PY -0.06374 0.00008 0.00000 -0.00004 0.00012 77 3PZ -0.00027 0.16242 0.09634 0.34889 -0.28849 78 4XX -0.24183 -0.00036 -0.00009 -0.00005 0.00005 79 4YY -0.04342 -0.00010 -0.00002 -0.00007 0.00006 80 4ZZ 0.30749 0.00042 0.00013 0.00012 -0.00016 81 4XY -0.05993 -0.00002 -0.00012 0.00001 0.00004 82 4XZ 0.00000 -0.26859 0.64157 0.21288 -0.16046 83 4YZ -0.00042 0.32977 -0.09405 0.44787 -0.52055 71 72 73 74 75 V V V V V Eigenvalues -- 2.54794 2.55006 2.67393 2.73093 2.73604 1 1 C 1S 0.08066 -0.00004 0.00000 0.00000 -0.00386 2 2S -0.40783 0.00023 0.00000 0.00000 0.16401 3 2PX -0.59559 0.00032 0.00000 0.00000 0.10815 4 2PY 0.00000 -0.00001 -0.67952 0.16706 0.00000 5 2PZ 0.00005 0.00000 -0.00001 0.00000 0.00000 6 3S -2.27288 0.00118 0.00000 0.00000 -0.02096 7 3PX -0.83519 0.00045 0.00000 0.00000 0.20267 8 3PY 0.00000 0.00004 -0.69770 -0.10106 0.00000 9 3PZ 0.00010 0.00000 -0.00002 0.00003 -0.00004 10 4XX -0.36541 0.00022 0.00000 0.00000 0.50293 11 4YY -0.09429 0.00003 0.00000 0.00000 -0.59081 12 4ZZ 0.63616 -0.00035 0.00000 0.00000 0.08268 13 4XY 0.00000 0.00002 -0.85209 0.03455 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 15 4YZ -0.00022 -0.37445 0.00005 -0.00003 -0.00001 16 2 C 1S 0.03763 -0.00002 -0.01220 0.09725 0.02374 17 2S -0.32224 0.00015 0.03280 -0.34980 -0.17822 18 2PX 0.30600 -0.00014 -0.27271 0.29373 0.34254 19 2PY 0.13620 -0.00002 -0.37249 -0.46928 0.19185 20 2PZ 0.00003 0.03097 -0.00001 0.00003 0.00003 21 3S -0.53747 0.00048 0.87613 -3.95044 -0.53801 22 3PX 0.42769 -0.00030 -0.83893 1.21573 0.19234 23 3PY -0.05535 0.00014 0.09925 -1.77290 0.20029 24 3PZ 0.00003 -0.01495 -0.00002 0.00007 0.00002 25 4XX -0.36280 0.00013 0.49554 0.08239 -0.12666 26 4YY 0.13978 -0.00004 -0.57907 -0.79162 -0.05057 27 4ZZ 0.38341 -0.00017 -0.06981 0.79719 0.19376 28 4XY 0.05659 -0.00005 0.12655 0.19102 -0.34909 29 4XZ 0.00018 0.40463 0.00003 -0.00005 -0.00007 30 4YZ 0.00032 0.58339 0.00006 0.00001 -0.00008 31 3 C 1S 0.03763 -0.00002 0.01220 -0.09725 0.02374 32 2S -0.32224 0.00018 -0.03280 0.34981 -0.17822 33 2PX 0.30600 -0.00016 0.27271 -0.29373 0.34254 34 2PY -0.13620 0.00010 -0.37249 -0.46927 -0.19186 35 2PZ -0.00001 -0.03097 0.00000 -0.00001 0.00003 36 3S -0.53747 0.00007 -0.87613 3.95044 -0.53797 37 3PX 0.42769 -0.00016 0.83893 -1.21573 0.19233 38 3PY 0.05535 0.00008 0.09925 -1.77290 -0.20030 39 3PZ 0.00002 0.01495 0.00001 -0.00004 0.00000 40 4XX -0.36280 0.00026 -0.49554 -0.08239 -0.12666 41 4YY 0.13978 -0.00013 0.57907 0.79162 -0.05056 42 4ZZ 0.38341 -0.00022 0.06981 -0.79719 0.19376 43 4XY -0.05659 0.00005 0.12655 0.19101 0.34909 44 4XZ -0.00025 -0.40463 -0.00001 0.00003 -0.00001 45 4YZ 0.00031 0.58339 0.00005 0.00000 -0.00001 46 4 H 1S -0.00817 0.00000 0.00001 0.00000 -0.08565 47 2S 0.17999 -0.00009 0.00000 -0.00001 0.12102 48 5 H 1S 0.14239 -0.00006 0.05444 0.23054 -0.03939 49 2S -0.15076 0.00011 0.13915 -0.53603 0.08979 50 6 H 1S 0.14239 -0.00010 -0.05444 -0.23054 -0.03939 51 2S -0.15076 0.00006 -0.13915 0.53603 0.08980 52 7 H 1S -0.00806 0.00000 -0.00001 0.00000 -0.08564 53 2S 0.17996 -0.00009 0.00000 0.00001 0.12099 54 8 O 1S -0.06694 0.00004 -0.05766 0.01281 -0.04242 55 2S -0.89017 0.00046 -0.74704 0.58406 -0.12493 56 2PX 0.01102 0.00000 0.03709 0.07837 -0.01339 57 2PY 0.06717 -0.00003 0.00535 -0.07460 -0.09715 58 2PZ 0.00000 0.00702 0.00000 0.00000 0.00000 59 3S 2.90793 -0.00152 2.44803 -1.69897 0.76776 60 3PX 0.16915 -0.00005 0.09954 -0.70565 0.46421 61 3PY -1.20303 0.00065 -0.94690 0.57510 0.10001 62 3PZ 0.00001 -0.08037 0.00006 -0.00002 0.00004 63 4XX 0.08014 0.00001 0.14995 -0.26006 0.71921 64 4YY 0.31833 -0.00022 0.33333 -0.01773 -0.62702 65 4ZZ -0.72699 0.00039 -0.61152 0.30171 -0.29774 66 4XY -0.00062 0.00001 0.13919 0.19801 -0.03525 67 4XZ -0.00028 -0.54847 -0.00001 -0.00002 0.00000 68 4YZ -0.00013 -0.06303 -0.00006 0.00001 -0.00002 69 9 O 1S -0.06694 0.00003 0.05766 -0.01281 -0.04242 70 2S -0.89017 0.00047 0.74704 -0.58406 -0.12493 71 2PX 0.01102 -0.00002 -0.03709 -0.07837 -0.01339 72 2PY -0.06717 0.00005 0.00535 -0.07460 0.09715 73 2PZ -0.00001 -0.00702 0.00000 0.00000 0.00001 74 3S 2.90793 -0.00153 -2.44803 1.69896 0.76778 75 3PX 0.16915 -0.00012 -0.09954 0.70565 0.46422 76 3PY 1.20303 -0.00064 -0.94690 0.57510 -0.10000 77 3PZ 0.00015 0.08037 -0.00012 0.00005 0.00003 78 4XX 0.08014 -0.00006 -0.14995 0.26005 0.71921 79 4YY 0.31833 -0.00017 -0.33333 0.01773 -0.62702 80 4ZZ -0.72699 0.00038 0.61152 -0.30170 -0.29774 81 4XY 0.00062 -0.00003 0.13919 0.19801 0.03526 82 4XZ 0.00033 0.54847 0.00000 0.00006 -0.00002 83 4YZ 0.00012 -0.06303 -0.00012 0.00002 0.00001 76 77 78 79 80 V V V V V Eigenvalues -- 2.85794 2.90601 3.10439 3.92834 4.01696 1 1 C 1S -0.08242 0.00000 0.00000 -0.11707 0.00000 2 2S 0.29259 0.00000 0.00000 0.90577 0.00000 3 2PX 0.42689 0.00000 0.00000 -0.15626 0.00000 4 2PY 0.00000 -0.45814 0.36039 0.00000 -0.07090 5 2PZ -0.00005 -0.00001 0.00001 0.00000 0.00000 6 3S 1.99776 0.00000 0.00000 -1.85699 0.00000 7 3PX 0.39237 0.00000 0.00000 -0.67108 0.00000 8 3PY 0.00000 -0.53649 0.66658 0.00000 -0.55124 9 3PZ -0.00006 0.00000 0.00001 0.00014 -0.00004 10 4XX -0.30284 0.00000 0.00000 -0.54609 0.00000 11 4YY 0.70148 0.00000 0.00000 -0.35929 0.00000 12 4ZZ -0.48513 0.00000 0.00000 -0.51378 0.00000 13 4XY 0.00000 -0.46040 0.51046 0.00000 0.09150 14 4XZ -0.00007 -0.00001 0.00001 0.00000 0.00000 15 4YZ 0.00002 0.00010 -0.00001 0.00000 -0.00003 16 2 C 1S 0.01080 0.00404 -0.03154 0.09759 0.04615 17 2S -0.20953 -0.00631 0.24983 -0.65005 -0.39993 18 2PX 0.33626 0.27163 -0.30555 -0.03832 -0.09178 19 2PY 0.06436 0.42193 -0.25401 -0.02902 0.09327 20 2PZ 0.00002 0.00002 -0.00003 -0.00001 -0.00001 21 3S -0.62012 0.00577 0.86020 -0.81228 2.88109 22 3PX 0.36213 0.40379 -0.88528 0.36347 -2.02565 23 3PY 0.23014 0.22773 -0.31115 0.04106 0.95984 24 3PZ 0.00003 0.00004 -0.00007 0.00004 -0.00010 25 4XX -0.44954 -0.50249 0.28981 0.44368 0.26907 26 4YY 0.20148 0.60801 -0.24939 0.37154 0.31541 27 4ZZ 0.12214 -0.00379 -0.18796 0.44495 0.10178 28 4XY -0.10471 0.52437 0.86254 0.14224 -0.04861 29 4XZ -0.00002 -0.00005 0.00005 0.00001 0.00002 30 4YZ 0.00001 0.00002 0.00004 0.00002 0.00000 31 3 C 1S 0.01080 -0.00404 0.03154 0.09759 -0.04615 32 2S -0.20953 0.00631 -0.24983 -0.65005 0.39993 33 2PX 0.33626 -0.27163 0.30555 -0.03832 0.09178 34 2PY -0.06436 0.42193 -0.25401 0.02902 0.09327 35 2PZ 0.00000 -0.00002 0.00001 -0.00001 0.00000 36 3S -0.62012 -0.00577 -0.86020 -0.81228 -2.88109 37 3PX 0.36213 -0.40379 0.88528 0.36347 2.02564 38 3PY -0.23014 0.22773 -0.31115 -0.04106 0.95984 39 3PZ 0.00000 -0.00003 0.00006 0.00002 0.00006 40 4XX -0.44954 0.50249 -0.28981 0.44368 -0.26907 41 4YY 0.20148 -0.60801 0.24939 0.37154 -0.31541 42 4ZZ 0.12214 0.00379 0.18796 0.44495 -0.10178 43 4XY 0.10471 0.52437 0.86254 -0.14224 -0.04861 44 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00000 45 4YZ 0.00001 0.00003 0.00003 -0.00001 0.00000 46 4 H 1S 0.00752 0.00000 0.00000 0.21752 0.00000 47 2S -0.18935 0.00000 0.00000 -0.00522 0.00001 48 5 H 1S 0.05365 0.23032 0.29596 0.03295 0.00221 49 2S -0.02449 -0.16144 -0.06738 0.00989 0.64174 50 6 H 1S 0.05365 -0.23032 -0.29596 0.03295 -0.00221 51 2S -0.02449 0.16144 0.06738 0.00989 -0.64174 52 7 H 1S 0.00756 0.00000 0.00000 0.21754 0.00000 53 2S -0.18938 0.00000 0.00000 -0.00516 -0.00001 54 8 O 1S 0.00610 -0.02283 -0.00703 -0.36282 -0.41881 55 2S 0.08128 0.01437 -0.15600 -0.26860 -0.51241 56 2PX -0.04057 0.03312 0.03990 -0.06953 -0.04763 57 2PY -0.02918 -0.01921 -0.02625 0.14283 0.18821 58 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 59 3S -0.25148 0.14618 0.66378 4.14617 5.38594 60 3PX 1.18652 -0.63896 1.22875 -0.01785 0.71207 61 3PY 0.37776 -0.09248 0.20258 -0.84177 -0.91514 62 3PZ 0.00001 0.00001 -0.00001 0.00002 0.00006 63 4XX 0.18508 -0.02784 0.62366 -1.24815 -1.18505 64 4YY -0.16948 -0.01560 -0.47536 -1.07091 -1.30134 65 4ZZ 0.05188 -0.10922 -0.06589 -1.25272 -1.54835 66 4XY -0.88251 0.68535 -0.42884 0.12657 -0.13674 67 4XZ 0.00007 0.00001 0.00005 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00003 -0.00001 -0.00001 69 9 O 1S 0.00610 0.02283 0.00703 -0.36282 0.41881 70 2S 0.08128 -0.01437 0.15600 -0.26860 0.51241 71 2PX -0.04057 -0.03312 -0.03990 -0.06953 0.04763 72 2PY 0.02918 -0.01921 -0.02625 -0.14283 0.18821 73 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 74 3S -0.25148 -0.14618 -0.66378 4.14617 -5.38594 75 3PX 1.18652 0.63896 -1.22875 -0.01785 -0.71207 76 3PY -0.37776 -0.09248 0.20257 0.84177 -0.91514 77 3PZ 0.00001 -0.00001 -0.00002 0.00005 -0.00012 78 4XX 0.18508 0.02784 -0.62366 -1.24816 1.18505 79 4YY -0.16948 0.01560 0.47535 -1.07091 1.30134 80 4ZZ 0.05188 0.10922 0.06589 -1.25272 1.54835 81 4XY 0.88251 0.68535 -0.42884 -0.12657 -0.13674 82 4XZ 0.00012 0.00001 -0.00010 0.00000 -0.00001 83 4YZ 0.00000 0.00001 0.00003 0.00002 -0.00003 81 82 83 V V V Eigenvalues -- 4.14809 4.29424 4.34226 1 1 C 1S 0.07448 -0.46666 0.00000 2 2S -0.17233 2.71403 0.00000 3 2PX -0.07811 -0.18853 0.00000 4 2PY 0.00000 0.00000 -0.01806 5 2PZ 0.00001 0.00001 0.00000 6 3S -1.65350 2.20719 0.00000 7 3PX -0.55358 -0.05412 0.00000 8 3PY 0.00000 0.00000 -0.26004 9 3PZ 0.00000 0.00003 -0.00002 10 4XX 0.11549 -1.89621 0.00000 11 4YY 0.29097 -2.03449 0.00000 12 4ZZ 0.25945 -1.75969 0.00000 13 4XY 0.00000 0.00000 0.00754 14 4XZ 0.00001 0.00001 0.00000 15 4YZ 0.00000 -0.00001 0.00000 16 2 C 1S -0.31032 -0.05173 -0.33260 17 2S 2.03739 0.48672 1.95364 18 2PX 0.13208 0.02823 0.16004 19 2PY 0.14032 0.05613 -0.29061 20 2PZ 0.00000 0.00000 0.00002 21 3S 0.34742 0.22858 1.82731 22 3PX 0.18254 0.11754 0.08471 23 3PY 0.04791 -0.21183 0.41456 24 3PZ 0.00002 -0.00001 0.00000 25 4XX -1.31734 -0.31570 -1.44866 26 4YY -1.16490 -0.24785 -1.67977 27 4ZZ -1.14964 -0.20599 -1.19101 28 4XY 0.01520 -0.00716 -0.07839 29 4XZ -0.00001 0.00000 -0.00002 30 4YZ 0.00001 -0.00001 0.00000 31 3 C 1S -0.31032 -0.05173 0.33260 32 2S 2.03738 0.48672 -1.95365 33 2PX 0.13208 0.02823 -0.16004 34 2PY -0.14032 -0.05613 -0.29061 35 2PZ 0.00000 0.00000 0.00000 36 3S 0.34742 0.22858 -1.82731 37 3PX 0.18254 0.11754 -0.08471 38 3PY -0.04791 0.21183 0.41456 39 3PZ 0.00001 0.00000 -0.00001 40 4XX -1.31734 -0.31570 1.44866 41 4YY -1.16490 -0.24785 1.67977 42 4ZZ -1.14964 -0.20599 1.19101 43 4XY -0.01520 0.00716 -0.07839 44 4XZ -0.00001 0.00000 0.00001 45 4YZ -0.00001 0.00000 -0.00001 46 4 H 1S 0.07369 0.10422 0.00000 47 2S 0.10684 -0.52584 0.00001 48 5 H 1S 0.20249 0.00354 0.14263 49 2S -0.26590 -0.17194 -0.30360 50 6 H 1S 0.20249 0.00354 -0.14263 51 2S -0.26590 -0.17194 0.30360 52 7 H 1S 0.07367 0.10423 0.00000 53 2S 0.10682 -0.52582 -0.00001 54 8 O 1S -0.15646 0.07380 -0.06007 55 2S -0.23944 -0.06554 0.04661 56 2PX 0.04533 -0.02002 -0.05110 57 2PY 0.05125 -0.07058 0.05669 58 2PZ -0.00001 0.00001 -0.00001 59 3S 2.10791 -0.79673 0.62156 60 3PX 0.17312 -0.04534 -0.31052 61 3PY -0.50936 -0.14377 -0.02764 62 3PZ 0.00004 0.00000 0.00001 63 4XX -0.30165 0.36159 -0.47158 64 4YY -0.47818 0.49069 -0.22507 65 4ZZ -0.59297 0.15653 -0.12355 66 4XY -0.08747 0.18160 0.15527 67 4XZ 0.00001 -0.00001 -0.00002 68 4YZ -0.00002 -0.00002 0.00000 69 9 O 1S -0.15646 0.07380 0.06007 70 2S -0.23944 -0.06554 -0.04661 71 2PX 0.04533 -0.02002 0.05110 72 2PY -0.05125 0.07058 0.05669 73 2PZ -0.00001 0.00001 0.00001 74 3S 2.10791 -0.79673 -0.62156 75 3PX 0.17312 -0.04534 0.31052 76 3PY 0.50936 0.14377 -0.02764 77 3PZ 0.00007 0.00001 0.00001 78 4XX -0.30165 0.36159 0.47158 79 4YY -0.47818 0.49069 0.22507 80 4ZZ -0.59297 0.15653 0.12355 81 4XY 0.08747 -0.18160 0.15527 82 4XZ 0.00003 -0.00001 0.00004 83 4YZ 0.00003 0.00003 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04964 2 2S -0.06519 0.34333 3 2PX 0.02151 -0.03671 0.38187 4 2PY 0.00000 0.00000 0.00000 0.29192 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.47093 6 3S -0.14887 0.25884 -0.07300 0.00000 0.00001 7 3PX 0.01591 -0.03159 0.13598 0.00000 0.00001 8 3PY 0.00000 0.00000 0.00000 0.07080 0.00000 9 3PZ 0.00000 0.00001 0.00000 0.00000 0.15934 10 4XX -0.01723 -0.00085 0.00484 0.00000 0.00000 11 4YY -0.01311 -0.01014 0.02271 0.00000 0.00000 12 4ZZ -0.01829 0.00086 -0.02445 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 0.02897 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.02717 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00335 0.00808 0.01516 -0.00240 0.00000 17 2S 0.00693 -0.01999 -0.03650 0.00488 0.00000 18 2PX -0.00844 0.02063 0.03583 -0.04933 0.00000 19 2PY 0.00849 -0.02910 -0.02131 -0.01997 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01955 21 3S 0.00798 -0.01715 -0.06433 -0.01712 0.00000 22 3PX -0.00476 0.00503 0.02196 -0.04016 0.00000 23 3PY 0.00532 -0.00998 0.00617 -0.03057 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01311 25 4XX -0.00102 0.00323 0.01003 -0.00301 0.00000 26 4YY 0.00099 -0.00234 -0.00432 0.00342 0.00000 27 4ZZ -0.00061 0.00095 0.00041 -0.00154 0.00000 28 4XY 0.00235 -0.00546 -0.00841 0.01181 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 3 C 1S -0.00335 0.00808 0.01516 0.00240 0.00000 32 2S 0.00693 -0.01999 -0.03650 -0.00488 0.00000 33 2PX -0.00844 0.02063 0.03583 0.04933 0.00000 34 2PY -0.00849 0.02910 0.02131 -0.01997 0.00000 35 2PZ 0.00000 -0.00001 0.00000 0.00001 -0.01955 36 3S 0.00798 -0.01715 -0.06433 0.01712 0.00000 37 3PX -0.00476 0.00503 0.02196 0.04016 0.00000 38 3PY -0.00532 0.00998 -0.00617 -0.03057 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 -0.01311 40 4XX -0.00102 0.00323 0.01003 0.00301 0.00000 41 4YY 0.00099 -0.00234 -0.00432 -0.00342 0.00000 42 4ZZ -0.00061 0.00095 0.00041 0.00154 0.00000 43 4XY -0.00235 0.00546 0.00841 0.01181 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 46 4 H 1S -0.05985 0.12376 -0.14155 0.00000 0.23947 47 2S -0.01158 0.03428 -0.09991 0.00000 0.20930 48 5 H 1S -0.00796 0.02156 0.02968 -0.02999 0.00000 49 2S -0.00840 0.02555 0.04924 -0.03155 0.00000 50 6 H 1S -0.00796 0.02156 0.02968 0.02999 0.00000 51 2S -0.00840 0.02555 0.04924 0.03155 0.00000 52 7 H 1S -0.05985 0.12376 -0.14160 0.00000 -0.23944 53 2S -0.01159 0.03428 -0.09995 0.00000 -0.20927 54 8 O 1S 0.00338 -0.00166 -0.02125 -0.02732 0.00000 55 2S -0.00591 0.00169 0.05098 0.06526 0.00000 56 2PX 0.03517 -0.07163 -0.10950 -0.18505 0.00001 57 2PY 0.05911 -0.13030 -0.20156 -0.22072 0.00001 58 2PZ 0.00000 0.00001 0.00001 0.00001 0.00093 59 3S 0.01993 -0.05221 0.04083 0.03673 0.00000 60 3PX 0.01029 -0.02241 -0.05450 -0.08176 0.00000 61 3PY 0.03533 -0.07568 -0.11876 -0.13503 0.00001 62 3PZ 0.00000 0.00000 0.00000 0.00001 -0.02378 63 4XX -0.00057 0.00020 -0.01066 -0.00126 0.00000 64 4YY -0.00725 0.01336 0.01607 0.01102 0.00000 65 4ZZ 0.00159 -0.00246 -0.00377 -0.00270 0.00000 66 4XY -0.00467 0.00880 0.00159 0.00561 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00749 69 9 O 1S 0.00338 -0.00166 -0.02125 0.02732 0.00000 70 2S -0.00591 0.00169 0.05098 -0.06526 -0.00001 71 2PX 0.03517 -0.07163 -0.10950 0.18505 0.00001 72 2PY -0.05911 0.13030 0.20156 -0.22072 -0.00002 73 2PZ 0.00000 0.00001 0.00001 -0.00002 0.00093 74 3S 0.01993 -0.05221 0.04083 -0.03673 0.00000 75 3PX 0.01029 -0.02241 -0.05450 0.08176 0.00001 76 3PY -0.03533 0.07568 0.11876 -0.13503 -0.00001 77 3PZ 0.00000 0.00001 0.00001 -0.00001 -0.02378 78 4XX -0.00057 0.00020 -0.01066 0.00126 0.00000 79 4YY -0.00725 0.01336 0.01607 -0.01102 0.00000 80 4ZZ 0.00159 -0.00246 -0.00377 0.00270 0.00000 81 4XY 0.00467 -0.00880 -0.00159 0.00561 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00772 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00749 6 7 8 9 10 6 3S 0.22855 7 3PX -0.03128 0.05293 8 3PY 0.00000 0.00000 0.02554 9 3PZ 0.00001 0.00000 0.00000 0.06686 10 4XX -0.00019 0.00132 0.00000 0.00000 0.00146 11 4YY -0.01287 0.00766 0.00000 0.00000 -0.00083 12 4ZZ 0.00598 -0.00814 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00483 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00454 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01117 0.01096 -0.00163 0.00000 -0.00151 17 2S -0.01417 -0.01846 0.00508 0.00000 0.00384 18 2PX 0.03347 0.02318 -0.04528 0.00000 -0.01231 19 2PY -0.04306 -0.01786 -0.00144 0.00000 -0.00204 20 2PZ 0.00000 0.00001 0.00000 -0.02504 0.00000 21 3S -0.00422 -0.02424 -0.00674 0.00000 0.00010 22 3PX 0.00243 0.00862 -0.01218 0.00000 -0.00350 23 3PY -0.01396 0.00003 -0.00441 0.00000 -0.00028 24 3PZ 0.00000 0.00001 0.00000 -0.02233 0.00000 25 4XX 0.00043 0.00301 0.00167 0.00000 0.00078 26 4YY -0.00134 -0.00149 -0.00106 0.00000 -0.00032 27 4ZZ 0.00133 0.00067 -0.00095 0.00000 -0.00045 28 4XY -0.00581 -0.00355 0.00567 0.00000 -0.00012 29 4XZ 0.00000 0.00000 0.00000 -0.00324 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00188 0.00000 31 3 C 1S 0.01117 0.01096 0.00163 0.00000 -0.00151 32 2S -0.01417 -0.01846 -0.00508 0.00000 0.00384 33 2PX 0.03347 0.02318 0.04528 0.00000 -0.01231 34 2PY 0.04306 0.01786 -0.00144 0.00000 0.00204 35 2PZ 0.00000 0.00001 0.00001 -0.02504 0.00000 36 3S -0.00422 -0.02424 0.00674 0.00000 0.00010 37 3PX 0.00243 0.00862 0.01218 0.00000 -0.00350 38 3PY 0.01396 -0.00003 -0.00441 0.00000 0.00028 39 3PZ 0.00000 0.00001 0.00000 -0.02233 0.00000 40 4XX 0.00043 0.00301 -0.00167 0.00000 0.00078 41 4YY -0.00134 -0.00149 0.00106 0.00000 -0.00032 42 4ZZ 0.00133 0.00067 0.00095 0.00000 -0.00045 43 4XY 0.00581 0.00355 0.00567 0.00000 0.00012 44 4XZ 0.00000 0.00000 0.00000 -0.00324 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00188 0.00000 46 4 H 1S 0.11169 -0.05637 0.00000 0.06856 -0.00036 47 2S 0.03605 -0.03784 0.00000 0.04359 -0.00008 48 5 H 1S 0.03217 0.01672 -0.02384 0.00000 -0.00181 49 2S 0.03194 0.02358 -0.02401 0.00000 -0.00064 50 6 H 1S 0.03217 0.01672 0.02384 0.00000 -0.00181 51 2S 0.03194 0.02358 0.02401 0.00000 -0.00064 52 7 H 1S 0.11169 -0.05640 0.00000 -0.06855 -0.00035 53 2S 0.03604 -0.03786 0.00000 -0.04359 -0.00008 54 8 O 1S 0.02934 0.00297 -0.00264 0.00000 0.00105 55 2S -0.07508 -0.00726 0.00253 0.00000 -0.00161 56 2PX -0.03756 -0.03800 -0.07735 0.00000 0.01368 57 2PY -0.09588 -0.06805 -0.02018 0.00000 -0.01218 58 2PZ 0.00000 0.00000 0.00001 0.07507 0.00000 59 3S -0.13232 -0.01286 -0.00497 0.00000 -0.00704 60 3PX -0.00479 -0.01848 -0.03807 0.00000 0.00770 61 3PY -0.05627 -0.04019 -0.00946 0.00000 -0.00760 62 3PZ 0.00000 0.00000 0.00000 0.04758 0.00000 63 4XX 0.00116 -0.00394 -0.00029 0.00000 0.00008 64 4YY 0.00978 0.00521 0.00123 0.00000 0.00093 65 4ZZ 0.00019 -0.00046 0.00020 0.00000 -0.00021 66 4XY 0.00630 0.00043 0.00323 0.00000 -0.00086 67 4XZ 0.00000 0.00000 0.00000 -0.00185 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 69 9 O 1S 0.02934 0.00297 0.00264 0.00000 0.00105 70 2S -0.07508 -0.00726 -0.00253 0.00000 -0.00161 71 2PX -0.03756 -0.03800 0.07735 0.00000 0.01368 72 2PY 0.09588 0.06805 -0.02018 -0.00001 0.01218 73 2PZ 0.00000 0.00000 -0.00001 0.07507 0.00000 74 3S -0.13232 -0.01286 0.00497 0.00000 -0.00704 75 3PX -0.00479 -0.01848 0.03807 0.00000 0.00770 76 3PY 0.05627 0.04019 -0.00946 -0.00001 0.00760 77 3PZ 0.00000 0.00000 -0.00001 0.04758 0.00000 78 4XX 0.00116 -0.00394 0.00029 0.00000 0.00008 79 4YY 0.00978 0.00521 -0.00123 0.00000 0.00093 80 4ZZ 0.00019 -0.00046 -0.00020 0.00000 -0.00021 81 4XY -0.00630 -0.00043 0.00323 0.00000 0.00086 82 4XZ 0.00000 0.00000 0.00000 -0.00185 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00528 0.00000 11 12 13 14 15 11 4YY 0.00339 12 4ZZ -0.00176 0.00188 13 4XY 0.00000 0.00000 0.00354 14 4XZ 0.00000 0.00000 0.00000 0.00332 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 C 1S 0.00233 -0.00108 0.00084 0.00000 0.00000 17 2S -0.00507 0.00231 -0.00188 0.00000 0.00000 18 2PX 0.01137 -0.00337 0.00374 0.00000 0.00000 19 2PY 0.00509 -0.00222 -0.00173 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00035 -0.00679 21 3S -0.00420 0.00396 -0.00101 0.00000 0.00000 22 3PX 0.00487 -0.00211 -0.00381 0.00000 0.00000 23 3PY 0.00181 -0.00123 -0.00305 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00240 -0.00509 25 4XX -0.00008 -0.00048 -0.00103 0.00000 0.00000 26 4YY 0.00009 0.00019 0.00086 0.00000 0.00000 27 4ZZ 0.00034 -0.00004 0.00010 0.00000 0.00000 28 4XY 0.00000 0.00040 0.00038 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00080 30 4YZ 0.00000 0.00000 0.00000 -0.00056 0.00056 31 3 C 1S 0.00233 -0.00108 -0.00084 0.00000 0.00000 32 2S -0.00507 0.00231 0.00188 0.00000 0.00000 33 2PX 0.01137 -0.00337 -0.00374 0.00000 0.00000 34 2PY -0.00509 0.00222 -0.00173 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00035 0.00679 36 3S -0.00420 0.00396 0.00101 0.00000 0.00000 37 3PX 0.00487 -0.00211 0.00381 0.00000 0.00000 38 3PY -0.00181 0.00123 -0.00305 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00240 0.00509 40 4XX -0.00008 -0.00048 0.00103 0.00000 0.00000 41 4YY 0.00009 0.00019 -0.00086 0.00000 0.00000 42 4ZZ 0.00034 -0.00004 -0.00010 0.00000 0.00000 43 4XY 0.00000 -0.00040 0.00038 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00121 -0.00080 45 4YZ 0.00000 0.00000 0.00000 0.00056 0.00056 46 4 H 1S -0.01225 0.00920 0.00000 -0.01834 0.00000 47 2S -0.00752 0.00645 0.00000 -0.02184 0.00000 48 5 H 1S 0.00067 -0.00069 0.00046 0.00000 0.00000 49 2S 0.00085 -0.00180 0.00077 0.00000 0.00000 50 6 H 1S 0.00067 -0.00069 -0.00046 0.00000 0.00000 51 2S 0.00085 -0.00180 -0.00077 0.00000 0.00000 52 7 H 1S -0.01225 0.00920 0.00000 0.01834 0.00000 53 2S -0.00752 0.00645 0.00000 0.02184 0.00000 54 8 O 1S -0.00621 0.00360 -0.00584 0.00000 0.00000 55 2S 0.01489 -0.00790 0.01392 0.00000 0.00000 56 2PX -0.02059 0.01075 -0.00949 0.00000 0.00000 57 2PY 0.00355 0.01002 -0.02878 0.00000 0.00000 58 2PZ 0.00000 -0.00001 0.00000 0.02767 0.02412 59 3S 0.02316 -0.00948 0.01170 0.00000 0.00000 60 3PX -0.01192 0.00576 -0.00320 0.00000 0.00000 61 3PY 0.00255 0.00576 -0.01825 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.02146 0.01693 63 4XX -0.00079 0.00073 -0.00003 0.00000 0.00000 64 4YY -0.00026 -0.00083 0.00135 0.00000 0.00000 65 4ZZ -0.00025 0.00033 -0.00057 0.00000 0.00000 66 4XY 0.00082 -0.00027 0.00008 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00087 0.00042 68 4YZ 0.00000 0.00000 0.00000 -0.00066 -0.00098 69 9 O 1S -0.00621 0.00360 0.00584 0.00000 0.00000 70 2S 0.01489 -0.00790 -0.01392 0.00000 0.00000 71 2PX -0.02059 0.01075 0.00949 0.00000 0.00000 72 2PY -0.00355 -0.01002 -0.02878 0.00000 0.00000 73 2PZ 0.00000 -0.00001 0.00000 0.02767 -0.02412 74 3S 0.02316 -0.00948 -0.01170 0.00000 0.00000 75 3PX -0.01192 0.00576 0.00320 0.00000 0.00000 76 3PY -0.00255 -0.00576 -0.01825 0.00000 0.00000 77 3PZ 0.00000 -0.00001 0.00000 0.02146 -0.01693 78 4XX -0.00079 0.00073 0.00003 0.00000 0.00000 79 4YY -0.00026 -0.00083 -0.00135 0.00000 0.00000 80 4ZZ -0.00025 0.00033 0.00057 0.00000 0.00000 81 4XY -0.00082 0.00027 0.00008 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00087 -0.00042 83 4YZ 0.00000 0.00000 0.00000 0.00066 -0.00098 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.06541 0.33366 18 2PX -0.01823 0.03015 0.34319 19 2PY -0.00922 0.01672 -0.04570 0.43229 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 21 3S -0.14245 0.24437 0.07550 0.00022 0.00001 22 3PX -0.02341 0.04643 0.08175 -0.01511 -0.00001 23 3PY -0.00301 -0.00067 -0.01634 0.10156 0.00000 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.26481 25 4XX -0.01794 -0.00068 -0.01495 -0.02060 0.00000 26 4YY -0.01933 0.00147 0.01026 0.00860 0.00000 27 4ZZ -0.01087 -0.01801 0.00301 0.00142 0.00000 28 4XY 0.00388 -0.00792 -0.02067 0.00396 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00108 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01494 31 3 C 1S 0.02201 -0.04484 -0.00125 -0.08918 0.00000 32 2S -0.04484 0.08300 0.00276 0.18013 0.00000 33 2PX -0.00125 0.00276 0.04479 0.01428 -0.00001 34 2PY 0.08918 -0.18013 -0.01428 -0.31166 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.33470 36 3S -0.00737 0.02999 -0.01312 0.14236 0.00000 37 3PX 0.00639 -0.01360 0.03369 0.02574 -0.00001 38 3PY 0.00877 -0.02580 -0.00009 -0.07200 0.00000 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.21835 40 4XX 0.00472 -0.01101 0.00125 -0.01645 0.00000 41 4YY -0.00535 0.01013 -0.00204 0.00646 0.00000 42 4ZZ 0.00211 -0.00446 0.00067 -0.00676 0.00000 43 4XY 0.00076 -0.00192 -0.00967 0.00472 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00619 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02007 46 4 H 1S -0.00407 0.00939 -0.01751 -0.00644 0.00534 47 2S -0.00420 0.01019 -0.02229 0.00119 0.03149 48 5 H 1S -0.06804 0.13472 0.18523 -0.18490 0.00000 49 2S -0.01815 0.04269 0.14339 -0.15501 0.00000 50 6 H 1S 0.01722 -0.03805 -0.00461 -0.04674 0.00000 51 2S 0.01903 -0.03982 -0.02300 -0.07949 0.00000 52 7 H 1S -0.00407 0.00940 -0.01752 -0.00644 -0.00534 53 2S -0.00420 0.01020 -0.02231 0.00119 -0.03147 54 8 O 1S -0.00189 0.00439 -0.00994 0.00244 0.00000 55 2S 0.00789 -0.01541 0.02189 -0.01975 0.00000 56 2PX 0.00761 -0.01737 -0.01683 -0.05822 0.00000 57 2PY -0.02384 0.05837 -0.02843 0.05202 0.00000 58 2PZ 0.00000 0.00000 0.00001 0.00000 -0.16146 59 3S -0.00275 -0.00112 0.06594 0.02842 -0.00001 60 3PX 0.00532 -0.01027 -0.00697 -0.03674 0.00000 61 3PY -0.01461 0.03915 -0.02545 0.03250 0.00000 62 3PZ 0.00000 0.00000 0.00001 0.00000 -0.15000 63 4XX 0.00078 -0.00054 -0.00238 -0.00200 0.00000 64 4YY 0.00136 -0.00256 -0.00054 -0.00242 0.00000 65 4ZZ 0.00107 -0.00121 -0.00092 -0.00444 0.00000 66 4XY 0.00137 -0.00312 0.00186 -0.00727 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 69 9 O 1S 0.00626 -0.00688 0.03615 0.00988 0.00000 70 2S -0.00901 0.00847 -0.08373 -0.03399 -0.00001 71 2PX -0.06658 0.14034 -0.30579 -0.13841 -0.00002 72 2PY -0.02666 0.05784 -0.12391 -0.04331 -0.00001 73 2PZ -0.00001 0.00001 -0.00003 -0.00001 0.05845 74 3S -0.00073 -0.01556 -0.06844 0.03390 -0.00001 75 3PX -0.03500 0.07082 -0.16323 -0.07396 -0.00001 76 3PY -0.02256 0.04506 -0.08705 -0.03093 -0.00001 77 3PZ 0.00000 0.00001 -0.00002 -0.00001 0.00439 78 4XX -0.00576 0.00962 -0.00053 -0.00938 0.00000 79 4YY -0.00053 0.00115 -0.00681 -0.00070 0.00000 80 4ZZ 0.00347 -0.00494 0.00453 -0.00299 0.00000 81 4XY -0.00601 0.01132 -0.01674 0.00400 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.01096 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00709 21 22 23 24 25 21 3S 0.22209 22 3PX 0.04494 0.03434 23 3PY 0.00728 -0.00169 0.03244 24 3PZ 0.00001 -0.00001 0.00000 0.17977 25 4XX -0.00318 -0.00093 -0.00365 0.00000 0.00269 26 4YY 0.00283 0.00079 0.00060 0.00000 -0.00120 27 4ZZ -0.01095 -0.00144 0.00083 0.00000 -0.00025 28 4XY -0.01101 -0.00547 -0.00063 0.00000 0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01021 0.00000 31 3 C 1S -0.00737 0.00639 -0.00877 0.00000 0.00472 32 2S 0.02999 -0.01360 0.02580 0.00000 -0.01101 33 2PX -0.01312 0.03369 0.00009 -0.00001 0.00125 34 2PY -0.14236 -0.02574 -0.07200 0.00000 0.01645 35 2PZ 0.00001 -0.00001 0.00000 0.21835 0.00000 36 3S -0.02239 -0.01488 0.00936 0.00000 -0.00894 37 3PX -0.01488 0.00474 0.00097 -0.00001 -0.00289 38 3PY -0.00936 -0.00097 -0.00998 0.00000 0.00423 39 3PZ 0.00000 0.00000 0.00000 0.14490 0.00000 40 4XX -0.00894 -0.00289 -0.00423 0.00000 0.00069 41 4YY 0.00773 0.00220 0.00209 0.00000 0.00002 42 4ZZ -0.00203 0.00106 -0.00110 0.00000 0.00037 43 4XY -0.00798 -0.00239 -0.00050 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00590 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01406 0.00000 46 4 H 1S 0.01675 -0.00972 -0.00626 0.00901 -0.00166 47 2S 0.01454 -0.00935 -0.00262 0.03273 -0.00151 48 5 H 1S 0.13010 0.06114 -0.04483 0.00000 0.00212 49 2S 0.05378 0.03810 -0.03591 0.00000 0.00203 50 6 H 1S -0.05943 -0.00609 -0.01983 0.00000 0.00412 51 2S -0.05456 -0.00554 -0.02220 0.00000 0.00734 52 7 H 1S 0.01676 -0.00972 -0.00627 -0.00901 -0.00166 53 2S 0.01455 -0.00936 -0.00262 -0.03272 -0.00151 54 8 O 1S -0.02146 -0.00028 -0.00868 0.00000 0.00006 55 2S 0.04431 -0.00422 0.01671 0.00000 0.00025 56 2PX -0.00910 -0.03238 -0.01402 0.00000 -0.00107 57 2PY 0.12148 0.04196 0.05601 0.00000 0.00121 58 2PZ 0.00000 0.00001 0.00000 -0.15095 0.00000 59 3S 0.08049 0.01688 0.03657 -0.00001 -0.00376 60 3PX -0.00723 -0.01941 -0.01069 0.00000 -0.00072 61 3PY 0.07870 0.02642 0.03703 0.00000 0.00159 62 3PZ 0.00000 0.00001 0.00000 -0.13077 0.00000 63 4XX -0.00017 -0.00169 -0.00089 0.00000 -0.00009 64 4YY -0.00726 -0.00218 -0.00266 0.00000 0.00028 65 4ZZ -0.00099 0.00052 -0.00101 0.00000 0.00026 66 4XY -0.00107 0.00207 -0.00112 0.00000 0.00058 67 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00302 0.00000 69 9 O 1S 0.02879 -0.00759 0.01343 0.00000 -0.00614 70 2S -0.07824 0.02237 -0.02921 0.00000 0.01483 71 2PX 0.07016 -0.07136 -0.03789 0.00000 0.01794 72 2PY 0.05002 0.01595 0.04480 0.00000 0.02289 73 2PZ 0.00001 -0.00001 0.00000 0.01409 0.00000 74 3S -0.10506 0.02689 -0.02196 0.00000 0.00994 75 3PX 0.03515 -0.03707 -0.01805 0.00000 0.01014 76 3PY 0.03980 0.00952 0.02847 0.00000 0.01499 77 3PZ 0.00001 -0.00001 0.00000 -0.01490 0.00000 78 4XX 0.00775 0.00072 -0.00294 0.00000 0.00033 79 4YY 0.00066 0.00022 0.00288 0.00000 0.00126 80 4ZZ -0.00130 -0.00078 -0.00071 0.00000 -0.00049 81 4XY 0.00677 -0.00321 0.00145 0.00000 0.00056 82 4XZ 0.00000 0.00000 0.00000 0.00684 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00371 0.00000 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00023 0.00119 28 4XY -0.00035 0.00011 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00073 0.00117 31 3 C 1S -0.00535 0.00211 -0.00076 0.00000 0.00000 32 2S 0.01013 -0.00446 0.00192 0.00000 0.00000 33 2PX -0.00204 0.00067 0.00967 0.00000 0.00000 34 2PY -0.00646 0.00676 0.00472 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00619 0.02007 36 3S 0.00773 -0.00203 0.00798 0.00000 0.00000 37 3PX 0.00220 0.00106 0.00239 0.00000 0.00000 38 3PY -0.00209 0.00110 -0.00050 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00590 0.01406 40 4XX 0.00002 0.00037 -0.00048 0.00000 0.00000 41 4YY -0.00014 -0.00046 0.00028 0.00000 0.00000 42 4ZZ -0.00046 0.00029 0.00009 0.00000 0.00000 43 4XY -0.00028 -0.00009 0.00123 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00041 0.00013 45 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00075 46 4 H 1S 0.00039 -0.00022 0.00092 0.00318 0.00219 47 2S 0.00059 -0.00043 0.00198 0.00687 0.00469 48 5 H 1S 0.00173 -0.00585 -0.01630 0.00000 0.00000 49 2S 0.00089 -0.00145 -0.01328 0.00000 0.00000 50 6 H 1S -0.00020 0.00083 0.00775 0.00000 0.00000 51 2S -0.00317 0.00076 0.00603 0.00000 0.00000 52 7 H 1S 0.00039 -0.00022 0.00092 -0.00318 -0.00219 53 2S 0.00059 -0.00043 0.00198 -0.00686 -0.00469 54 8 O 1S -0.00128 -0.00031 0.00046 0.00000 0.00000 55 2S 0.00201 0.00072 -0.00069 0.00000 0.00000 56 2PX 0.00427 -0.00007 -0.01023 0.00000 0.00000 57 2PY -0.00631 -0.00028 0.00534 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00623 -0.00052 59 3S 0.00339 0.00136 -0.00131 0.00000 0.00000 60 3PX 0.00239 -0.00002 -0.00589 0.00000 0.00000 61 3PY -0.00475 -0.00036 0.00351 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.00497 -0.00233 63 4XX 0.00020 -0.00002 0.00042 0.00000 0.00000 64 4YY 0.00009 -0.00007 -0.00053 0.00000 0.00000 65 4ZZ -0.00027 0.00007 0.00023 0.00000 0.00000 66 4XY -0.00051 0.00019 0.00052 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00045 68 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00023 69 9 O 1S 0.00203 0.00227 -0.00693 0.00000 0.00000 70 2S -0.00459 -0.00461 0.01579 0.00000 0.00000 71 2PX -0.00924 -0.01221 0.01899 0.00000 0.00000 72 2PY -0.01703 -0.00440 -0.01406 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.03206 -0.01874 74 3S -0.00161 -0.00300 0.02234 0.00000 0.00000 75 3PX -0.00554 -0.00622 0.00896 0.00000 0.00000 76 3PY -0.01115 -0.00326 -0.00805 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.02310 -0.01512 78 4XX -0.00001 -0.00056 0.00011 0.00000 0.00000 79 4YY -0.00094 -0.00015 -0.00110 0.00000 0.00000 80 4ZZ 0.00022 0.00036 -0.00018 0.00000 0.00000 81 4XY -0.00037 -0.00077 0.00068 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00048 0.00013 83 4YZ 0.00000 0.00000 0.00000 -0.00126 -0.00051 31 32 33 34 35 31 3 C 1S 2.05160 32 2S -0.06541 0.33366 33 2PX -0.01823 0.03015 0.34319 34 2PY 0.00922 -0.01672 0.04570 0.43229 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.39660 36 3S -0.14245 0.24437 0.07550 -0.00022 0.00001 37 3PX -0.02341 0.04643 0.08175 0.01511 -0.00001 38 3PY 0.00301 0.00067 0.01634 0.10156 0.00000 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.26481 40 4XX -0.01794 -0.00068 -0.01495 0.02060 0.00000 41 4YY -0.01933 0.00147 0.01026 -0.00860 0.00000 42 4ZZ -0.01087 -0.01801 0.00301 -0.00142 0.00000 43 4XY -0.00388 0.00792 0.02067 0.00396 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00108 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01494 46 4 H 1S -0.00407 0.00939 -0.01751 0.00644 0.00534 47 2S -0.00420 0.01019 -0.02229 -0.00119 0.03149 48 5 H 1S 0.01722 -0.03805 -0.00461 0.04674 0.00000 49 2S 0.01903 -0.03982 -0.02300 0.07949 0.00000 50 6 H 1S -0.06804 0.13472 0.18523 0.18490 0.00001 51 2S -0.01815 0.04269 0.14339 0.15501 0.00001 52 7 H 1S -0.00407 0.00940 -0.01752 0.00644 -0.00534 53 2S -0.00420 0.01020 -0.02231 -0.00119 -0.03147 54 8 O 1S 0.00626 -0.00688 0.03615 -0.00988 0.00000 55 2S -0.00901 0.00847 -0.08373 0.03399 0.00000 56 2PX -0.06658 0.14034 -0.30579 0.13841 -0.00001 57 2PY 0.02666 -0.05784 0.12391 -0.04331 0.00001 58 2PZ 0.00000 0.00001 -0.00001 0.00000 0.05845 59 3S -0.00073 -0.01556 -0.06844 -0.03390 -0.00002 60 3PX -0.03500 0.07082 -0.16323 0.07396 0.00000 61 3PY 0.02256 -0.04506 0.08705 -0.03093 0.00001 62 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00439 63 4XX -0.00576 0.00962 -0.00053 0.00938 0.00000 64 4YY -0.00053 0.00115 -0.00681 0.00070 0.00000 65 4ZZ 0.00347 -0.00494 0.00453 0.00299 0.00000 66 4XY 0.00601 -0.01132 0.01674 0.00400 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.01096 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00709 69 9 O 1S -0.00189 0.00439 -0.00994 -0.00244 0.00000 70 2S 0.00789 -0.01541 0.02189 0.01975 0.00000 71 2PX 0.00761 -0.01737 -0.01683 0.05822 0.00000 72 2PY 0.02384 -0.05837 0.02843 0.05202 0.00001 73 2PZ 0.00000 0.00000 0.00001 0.00000 -0.16146 74 3S -0.00275 -0.00112 0.06594 -0.02842 0.00001 75 3PX 0.00532 -0.01027 -0.00697 0.03674 0.00001 76 3PY 0.01461 -0.03915 0.02545 0.03250 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 -0.15000 78 4XX 0.00078 -0.00054 -0.00238 0.00200 0.00000 79 4YY 0.00136 -0.00256 -0.00054 0.00242 0.00000 80 4ZZ 0.00107 -0.00121 -0.00092 0.00444 0.00000 81 4XY -0.00137 0.00312 -0.00186 -0.00727 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00713 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00187 36 37 38 39 40 36 3S 0.22209 37 3PX 0.04494 0.03434 38 3PY -0.00728 0.00169 0.03244 39 3PZ 0.00000 -0.00001 0.00000 0.17977 40 4XX -0.00318 -0.00093 0.00365 0.00000 0.00269 41 4YY 0.00283 0.00079 -0.00060 0.00000 -0.00120 42 4ZZ -0.01095 -0.00144 -0.00083 0.00000 -0.00025 43 4XY 0.01101 0.00547 -0.00063 0.00000 -0.00057 44 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01021 0.00000 46 4 H 1S 0.01675 -0.00972 0.00626 0.00901 -0.00166 47 2S 0.01454 -0.00936 0.00262 0.03273 -0.00151 48 5 H 1S -0.05943 -0.00609 0.01983 0.00000 0.00412 49 2S -0.05456 -0.00554 0.02220 0.00000 0.00734 50 6 H 1S 0.13010 0.06114 0.04483 0.00000 0.00212 51 2S 0.05378 0.03810 0.03591 0.00001 0.00203 52 7 H 1S 0.01676 -0.00972 0.00627 -0.00901 -0.00166 53 2S 0.01455 -0.00935 0.00262 -0.03271 -0.00151 54 8 O 1S 0.02879 -0.00759 -0.01343 0.00000 -0.00614 55 2S -0.07824 0.02237 0.02921 0.00000 0.01483 56 2PX 0.07016 -0.07136 0.03789 0.00000 0.01794 57 2PY -0.05002 -0.01595 0.04480 0.00000 -0.02289 58 2PZ 0.00000 0.00000 0.00000 0.01409 0.00000 59 3S -0.10506 0.02689 0.02196 -0.00001 0.00994 60 3PX 0.03515 -0.03707 0.01805 0.00000 0.01014 61 3PY -0.03980 -0.00952 0.02847 0.00001 -0.01499 62 3PZ 0.00000 0.00000 0.00000 -0.01490 0.00000 63 4XX 0.00775 0.00072 0.00294 0.00000 0.00033 64 4YY 0.00066 0.00022 -0.00288 0.00000 0.00126 65 4ZZ -0.00130 -0.00078 0.00071 0.00000 -0.00049 66 4XY -0.00677 0.00321 0.00145 0.00000 -0.00056 67 4XZ 0.00000 0.00000 0.00000 0.00684 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00371 0.00000 69 9 O 1S -0.02146 -0.00028 0.00868 0.00000 0.00006 70 2S 0.04431 -0.00422 -0.01671 0.00000 0.00025 71 2PX -0.00910 -0.03238 0.01402 0.00000 -0.00107 72 2PY -0.12148 -0.04196 0.05601 0.00001 -0.00121 73 2PZ -0.00001 0.00002 0.00001 -0.15095 0.00000 74 3S 0.08049 0.01688 -0.03657 0.00000 -0.00376 75 3PX -0.00723 -0.01941 0.01069 0.00001 -0.00072 76 3PY -0.07870 -0.02642 0.03703 0.00000 -0.00159 77 3PZ 0.00000 0.00002 0.00000 -0.13077 0.00000 78 4XX -0.00017 -0.00169 0.00089 0.00000 -0.00009 79 4YY -0.00726 -0.00218 0.00266 0.00000 0.00028 80 4ZZ -0.00099 0.00052 0.00101 0.00000 0.00026 81 4XY 0.00107 -0.00207 -0.00112 0.00000 -0.00058 82 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00302 0.00000 41 42 43 44 45 41 4YY 0.00111 42 4ZZ 0.00023 0.00119 43 4XY 0.00035 -0.00011 0.00272 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 -0.00073 0.00117 46 4 H 1S 0.00039 -0.00022 -0.00092 0.00318 -0.00219 47 2S 0.00059 -0.00043 -0.00198 0.00687 -0.00469 48 5 H 1S -0.00020 0.00083 -0.00775 0.00000 0.00000 49 2S -0.00317 0.00076 -0.00603 0.00000 0.00000 50 6 H 1S 0.00173 -0.00585 0.01630 0.00000 0.00000 51 2S 0.00089 -0.00145 0.01328 0.00000 0.00000 52 7 H 1S 0.00039 -0.00022 -0.00092 -0.00318 0.00219 53 2S 0.00059 -0.00043 -0.00198 -0.00686 0.00469 54 8 O 1S 0.00203 0.00227 0.00693 0.00000 0.00000 55 2S -0.00459 -0.00461 -0.01579 0.00000 0.00000 56 2PX -0.00924 -0.01221 -0.01899 0.00000 0.00000 57 2PY 0.01703 0.00440 -0.01406 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.03206 0.01874 59 3S -0.00161 -0.00300 -0.02234 0.00000 0.00000 60 3PX -0.00554 -0.00622 -0.00896 0.00000 0.00000 61 3PY 0.01115 0.00326 -0.00805 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.02310 0.01512 63 4XX -0.00001 -0.00056 -0.00011 0.00000 0.00000 64 4YY -0.00094 -0.00015 0.00110 0.00000 0.00000 65 4ZZ 0.00022 0.00036 0.00018 0.00000 0.00000 66 4XY 0.00037 0.00077 0.00068 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00048 -0.00013 68 4YZ 0.00000 0.00000 0.00000 0.00126 -0.00051 69 9 O 1S -0.00128 -0.00031 -0.00046 0.00000 0.00000 70 2S 0.00201 0.00072 0.00069 0.00000 0.00000 71 2PX 0.00427 -0.00007 0.01023 0.00000 0.00000 72 2PY 0.00631 0.00028 0.00534 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00623 0.00052 74 3S 0.00339 0.00136 0.00131 0.00000 0.00000 75 3PX 0.00239 -0.00002 0.00589 0.00000 0.00000 76 3PY 0.00475 0.00036 0.00351 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00497 0.00233 78 4XX 0.00020 -0.00002 -0.00042 0.00000 0.00000 79 4YY 0.00009 -0.00007 0.00053 0.00000 0.00000 80 4ZZ -0.00027 0.00007 -0.00023 0.00000 0.00000 81 4XY 0.00051 -0.00019 0.00052 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00045 83 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00023 46 47 48 49 50 46 4 H 1S 0.22389 47 2S 0.17888 0.17953 48 5 H 1S -0.00413 -0.00979 0.21350 49 2S -0.00845 -0.01306 0.14951 0.11903 50 6 H 1S -0.00413 -0.00979 -0.00660 0.00063 0.21350 51 2S -0.00845 -0.01305 0.00063 0.00742 0.14951 52 7 H 1S -0.04369 -0.08640 -0.00414 -0.00846 -0.00414 53 2S -0.08640 -0.12103 -0.00979 -0.01306 -0.00979 54 8 O 1S 0.00968 0.00418 -0.00362 -0.00272 0.01485 55 2S -0.02276 -0.00998 0.01148 0.01115 -0.03175 56 2PX 0.02968 0.03762 0.03021 0.05153 -0.04024 57 2PY 0.01464 0.03414 -0.02500 -0.05938 -0.01992 58 2PZ -0.07197 -0.15661 0.00000 0.00000 0.00000 59 3S -0.04351 -0.01536 0.01334 0.00207 -0.07190 60 3PX 0.02026 0.02029 0.01928 0.03119 -0.02081 61 3PY 0.00851 0.01984 -0.01787 -0.03979 -0.01215 62 3PZ -0.06574 -0.12756 0.00000 0.00000 0.00000 63 4XX 0.00389 0.00295 -0.00098 -0.00082 0.00658 64 4YY -0.00025 -0.00255 0.00118 0.00344 0.00037 65 4ZZ 0.00041 0.00056 0.00043 0.00006 0.00105 66 4XY 0.00145 -0.00058 0.00134 0.00026 0.00475 67 4XZ -0.00473 -0.00498 0.00000 0.00000 0.00000 68 4YZ -0.00111 0.00241 0.00000 0.00000 0.00000 69 9 O 1S 0.00968 0.00418 0.01485 0.01829 -0.00362 70 2S -0.02276 -0.00998 -0.03175 -0.03843 0.01148 71 2PX 0.02968 0.03762 -0.04024 -0.06454 0.03021 72 2PY -0.01463 -0.03413 0.01992 0.02515 0.02500 73 2PZ -0.07197 -0.15661 0.00000 -0.00001 0.00000 74 3S -0.04351 -0.01535 -0.07190 -0.07530 0.01334 75 3PX 0.02026 0.02030 -0.02081 -0.03179 0.01928 76 3PY -0.00850 -0.01983 0.01215 0.01257 0.01787 77 3PZ -0.06574 -0.12756 0.00000 -0.00001 0.00000 78 4XX 0.00389 0.00295 0.00658 0.00289 -0.00098 79 4YY -0.00025 -0.00255 0.00037 0.00189 0.00118 80 4ZZ 0.00041 0.00056 0.00105 0.00181 0.00043 81 4XY -0.00145 0.00058 -0.00475 -0.00598 -0.00134 82 4XZ -0.00473 -0.00498 0.00000 0.00000 0.00000 83 4YZ 0.00111 -0.00242 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11903 52 7 H 1S -0.00846 0.22389 53 2S -0.01306 0.17887 0.17950 54 8 O 1S 0.01829 0.00968 0.00418 2.07541 55 2S -0.03843 -0.02277 -0.00998 -0.17825 0.50624 56 2PX -0.06454 0.02969 0.03762 0.01300 -0.02492 57 2PY -0.02515 0.01463 0.03414 -0.04039 0.07794 58 2PZ -0.00001 0.07196 0.15658 0.00000 0.00000 59 3S -0.07530 -0.04351 -0.01536 -0.24137 0.58638 60 3PX -0.03179 0.02026 0.02029 0.01161 -0.02272 61 3PY -0.01257 0.00850 0.01983 -0.02655 0.05216 62 3PZ -0.00001 0.06573 0.12754 0.00000 0.00000 63 4XX 0.00289 0.00389 0.00295 -0.01796 0.00325 64 4YY 0.00189 -0.00025 -0.00255 -0.01291 -0.00768 65 4ZZ 0.00181 0.00040 0.00056 -0.01143 -0.01063 66 4XY 0.00598 0.00145 -0.00058 -0.00209 0.00463 67 4XZ 0.00000 0.00473 0.00498 0.00000 0.00000 68 4YZ 0.00000 0.00111 -0.00241 0.00000 0.00000 69 9 O 1S -0.00272 0.00968 0.00418 0.00098 -0.00207 70 2S 0.01115 -0.02277 -0.00998 -0.00207 0.00567 71 2PX 0.05153 0.02969 0.03762 0.00985 -0.01684 72 2PY 0.05938 -0.01464 -0.03414 0.01025 -0.02611 73 2PZ 0.00000 0.07196 0.15658 0.00000 0.00000 74 3S 0.00207 -0.04352 -0.01536 -0.01252 0.02576 75 3PX 0.03119 0.02026 0.02029 0.01170 -0.02379 76 3PY 0.03979 -0.00850 -0.01984 0.00431 -0.01146 77 3PZ 0.00000 0.06573 0.12754 0.00000 0.00000 78 4XX -0.00082 0.00389 0.00295 0.00018 -0.00027 79 4YY 0.00344 -0.00025 -0.00255 0.00035 -0.00114 80 4ZZ 0.00006 0.00040 0.00056 -0.00023 0.00091 81 4XY -0.00026 -0.00145 0.00058 0.00119 -0.00278 82 4XZ 0.00000 0.00473 0.00498 0.00000 0.00000 83 4YZ 0.00000 -0.00111 0.00241 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53785 57 2PY -0.04222 0.65997 58 2PZ 0.00000 0.00001 0.83129 59 3S -0.07354 0.21059 -0.00001 0.72531 60 3PX 0.27718 -0.05500 0.00000 -0.05696 0.14537 61 3PY -0.04636 0.42007 0.00001 0.13588 -0.04470 62 3PZ 0.00000 0.00001 0.59635 0.00000 0.00000 63 4XX 0.01121 0.00513 0.00000 0.00226 0.00555 64 4YY -0.00063 -0.04129 0.00000 -0.01660 0.00188 65 4ZZ -0.00155 0.00691 0.00000 -0.01074 -0.00097 66 4XY -0.02487 0.00831 0.00000 0.00678 -0.01296 67 4XZ 0.00000 0.00000 0.01275 0.00000 0.00000 68 4YZ 0.00000 0.00000 -0.03290 0.00000 0.00000 69 9 O 1S 0.00985 -0.01025 0.00000 -0.01252 0.01170 70 2S -0.01684 0.02611 0.00000 0.02576 -0.02379 71 2PX -0.01270 0.00484 -0.00001 -0.08023 -0.00097 72 2PY -0.00484 0.13509 0.00000 -0.05998 -0.00489 73 2PZ -0.00001 0.00000 0.05012 0.00002 -0.00001 74 3S -0.08023 0.05998 0.00001 0.07936 -0.06239 75 3PX -0.00097 0.00489 -0.00001 -0.06239 0.00299 76 3PY -0.01165 0.10482 0.00000 -0.03022 -0.00825 77 3PZ -0.00001 0.00000 0.04794 0.00002 -0.00001 78 4XX 0.00480 0.00477 0.00000 -0.00070 0.00246 79 4YY -0.00067 -0.00225 0.00000 -0.00513 0.00011 80 4ZZ 0.00252 -0.00071 0.00000 0.00091 0.00158 81 4XY -0.00039 0.00397 0.00000 -0.00429 -0.00026 82 4XZ 0.00000 0.00000 -0.00085 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 61 62 63 64 65 61 3PY 0.26882 62 3PZ 0.00000 0.43289 63 4XX 0.00270 0.00000 0.00096 64 4YY -0.02586 0.00000 -0.00040 0.00297 65 4ZZ 0.00438 0.00000 0.00010 -0.00028 0.00056 66 4XY 0.00625 0.00000 -0.00028 -0.00033 0.00022 67 4XZ 0.00000 0.00858 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.02271 0.00000 0.00000 0.00000 69 9 O 1S -0.00431 0.00000 0.00018 0.00035 -0.00023 70 2S 0.01146 0.00000 -0.00027 -0.00114 0.00091 71 2PX 0.01165 -0.00001 0.00480 -0.00067 0.00252 72 2PY 0.10482 0.00000 -0.00477 0.00225 0.00071 73 2PZ 0.00000 0.04794 0.00000 0.00000 0.00000 74 3S 0.03022 0.00000 -0.00070 -0.00513 0.00091 75 3PX 0.00825 -0.00001 0.00246 0.00011 0.00158 76 3PY 0.07911 0.00000 -0.00276 0.00015 0.00069 77 3PZ 0.00000 0.04789 0.00000 0.00000 0.00000 78 4XX 0.00276 0.00000 0.00035 -0.00042 0.00014 79 4YY -0.00015 0.00000 -0.00042 0.00088 -0.00015 80 4ZZ -0.00069 0.00000 0.00014 -0.00015 0.00005 81 4XY 0.00308 0.00000 0.00002 -0.00017 0.00004 82 4XZ 0.00000 -0.00097 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00034 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00166 67 4XZ 0.00000 0.00057 68 4YZ 0.00000 -0.00051 0.00149 69 9 O 1S -0.00119 0.00000 0.00000 2.07541 70 2S 0.00278 0.00000 0.00000 -0.17825 0.50624 71 2PX 0.00039 0.00000 0.00000 0.01300 -0.02492 72 2PY 0.00397 0.00000 0.00000 0.04039 -0.07794 73 2PZ 0.00000 -0.00085 -0.00104 0.00001 -0.00001 74 3S 0.00429 0.00000 0.00000 -0.24137 0.58638 75 3PX 0.00026 0.00000 0.00000 0.01161 -0.02272 76 3PY 0.00308 0.00000 0.00000 0.02655 -0.05216 77 3PZ 0.00000 -0.00097 -0.00034 0.00000 -0.00001 78 4XX -0.00002 0.00000 0.00000 -0.01796 0.00325 79 4YY 0.00017 0.00000 0.00000 -0.01291 -0.00768 80 4ZZ -0.00004 0.00000 0.00000 -0.01143 -0.01063 81 4XY -0.00037 0.00000 0.00000 0.00209 -0.00463 82 4XZ 0.00000 0.00034 0.00004 0.00000 0.00000 83 4YZ 0.00000 -0.00004 -0.00019 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53785 72 2PY 0.04222 0.65997 73 2PZ -0.00001 -0.00002 0.83129 74 3S -0.07354 -0.21059 -0.00003 0.72531 75 3PX 0.27718 0.05500 -0.00001 -0.05696 0.14537 76 3PY 0.04636 0.42007 -0.00002 -0.13588 0.04470 77 3PZ -0.00001 -0.00002 0.59635 -0.00002 -0.00001 78 4XX 0.01121 -0.00513 0.00000 0.00226 0.00555 79 4YY -0.00063 0.04129 0.00000 -0.01660 0.00188 80 4ZZ -0.00155 -0.00691 0.00001 -0.01074 -0.00097 81 4XY 0.02487 0.00831 0.00000 -0.00678 0.01296 82 4XZ 0.00000 0.00000 0.01275 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.03290 0.00000 0.00000 76 77 78 79 80 76 3PY 0.26882 77 3PZ -0.00001 0.43289 78 4XX -0.00270 0.00000 0.00096 79 4YY 0.02586 0.00000 -0.00040 0.00297 80 4ZZ -0.00438 0.00000 0.00010 -0.00028 0.00056 81 4XY 0.00625 0.00000 0.00028 0.00033 -0.00022 82 4XZ 0.00000 0.00858 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.02271 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00051 0.00149 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04964 2 2S -0.01428 0.34333 3 2PX 0.00000 0.00000 0.38187 4 2PY 0.00000 0.00000 0.00000 0.29192 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47093 6 3S -0.02743 0.21025 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07747 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09079 10 4XX -0.00136 -0.00061 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00145 0.00061 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 -0.00020 -0.00071 -0.00003 0.00000 18 2PX 0.00000 -0.00040 -0.00127 -0.00061 0.00000 19 2PY 0.00000 -0.00018 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 21 3S 0.00008 -0.00144 -0.00576 0.00048 0.00000 22 3PX 0.00015 -0.00106 -0.00389 -0.00288 0.00000 23 3PY 0.00005 -0.00065 0.00044 -0.00097 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 25 4XX 0.00000 0.00006 0.00037 0.00004 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 0.00016 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 -0.00020 -0.00071 -0.00003 0.00000 33 2PX 0.00000 -0.00040 -0.00127 -0.00061 0.00000 34 2PY 0.00000 -0.00018 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3S 0.00008 -0.00144 -0.00576 0.00048 0.00000 37 3PX 0.00015 -0.00106 -0.00389 -0.00288 0.00000 38 3PY 0.00005 -0.00065 0.00044 -0.00097 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 40 4XX 0.00000 0.00006 0.00037 0.00004 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 0.00016 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 -0.00188 0.03316 0.02941 0.00000 0.07144 47 2S -0.00106 0.01618 0.01517 0.00000 0.04561 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00020 0.00052 0.00016 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00020 0.00052 0.00016 0.00000 52 7 H 1S -0.00188 0.03316 0.02943 0.00000 0.07142 53 2S -0.00106 0.01618 0.01517 0.00000 0.04559 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 55 2S -0.00001 0.00014 0.00455 0.00801 0.00000 56 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 57 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 59 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 60 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 61 3PY -0.00298 0.02915 0.02961 0.02034 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 63 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 64 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 65 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 66 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 0.00000 70 2S -0.00001 0.00014 0.00455 0.00801 0.00000 71 2PX -0.00009 0.00491 0.00404 0.01978 0.00000 72 2PY -0.00020 0.01228 0.02155 0.02341 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 74 3S 0.00079 -0.01358 0.00648 0.00801 0.00000 75 3PX -0.00063 0.00628 -0.00058 0.02039 0.00000 76 3PY -0.00298 0.02915 0.02961 0.02034 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00457 78 4XX -0.00001 0.00003 -0.00059 -0.00027 0.00000 79 4YY -0.00016 0.00280 0.00371 0.00201 0.00000 80 4ZZ 0.00000 -0.00017 -0.00025 -0.00025 0.00000 81 4XY -0.00013 0.00154 0.00014 0.00111 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 6 7 8 9 10 6 3S 0.22855 7 3PX 0.00000 0.05293 8 3PY 0.00000 0.00000 0.02554 9 3PZ 0.00000 0.00000 0.00000 0.06686 10 4XX -0.00012 0.00000 0.00000 0.00000 0.00146 11 4YY -0.00811 0.00000 0.00000 0.00000 -0.00028 12 4ZZ 0.00377 0.00000 0.00000 0.00000 0.00003 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 0.00011 0.00035 0.00002 0.00000 0.00000 17 2S -0.00119 -0.00389 -0.00033 0.00000 0.00007 18 2PX -0.00300 -0.00410 -0.00325 0.00000 0.00046 19 2PY -0.00120 -0.00128 -0.00005 0.00000 -0.00003 20 2PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 21 3S -0.00093 -0.00888 0.00077 0.00000 0.00001 22 3PX -0.00089 -0.00334 -0.00230 0.00000 0.00077 23 3PY -0.00159 0.00001 -0.00071 0.00000 -0.00002 24 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 25 4XX 0.00004 0.00066 -0.00015 0.00000 0.00003 26 4YY -0.00008 -0.00023 0.00003 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00004 0.00000 0.00000 28 4XY 0.00016 0.00020 -0.00017 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 0.00011 0.00035 0.00002 0.00000 0.00000 32 2S -0.00119 -0.00389 -0.00033 0.00000 0.00007 33 2PX -0.00300 -0.00410 -0.00325 0.00000 0.00046 34 2PY -0.00120 -0.00128 -0.00005 0.00000 -0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 36 3S -0.00093 -0.00888 0.00077 0.00000 0.00001 37 3PX -0.00089 -0.00334 -0.00230 0.00000 0.00077 38 3PY -0.00159 0.00001 -0.00071 0.00000 -0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 40 4XX 0.00004 0.00066 -0.00015 0.00000 0.00003 41 4YY -0.00008 -0.00023 0.00003 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00004 0.00000 0.00000 43 4XY 0.00016 0.00020 -0.00017 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 0.04171 0.01657 0.00000 0.02893 -0.00008 47 2S 0.02525 0.01263 0.00000 0.02089 -0.00003 48 5 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 49 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 50 6 H 1S 0.00013 0.00025 0.00017 0.00000 0.00000 51 2S 0.00143 0.00235 0.00114 0.00000 -0.00001 52 7 H 1S 0.04170 0.01658 0.00000 0.02892 -0.00008 53 2S 0.02525 0.01264 0.00000 0.02089 -0.00003 54 8 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 55 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 56 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 57 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 58 2PZ 0.00000 0.00000 0.00000 0.00865 0.00000 59 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 60 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 61 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 62 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 63 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 64 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 65 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 66 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 67 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 69 9 O 1S 0.00105 0.00014 -0.00017 0.00000 0.00001 70 2S -0.01611 -0.00173 0.00083 0.00000 -0.00013 71 2PX 0.00283 -0.00114 0.00908 0.00000 -0.00040 72 2PY 0.00993 0.00799 0.00093 0.00000 0.00140 73 2PZ 0.00000 0.00000 0.00000 0.00865 0.00000 74 3S -0.05945 -0.00465 -0.00247 0.00000 -0.00151 75 3PX 0.00137 -0.00383 0.01202 0.00000 -0.00102 76 3PY 0.02209 0.01269 -0.00003 0.00000 0.00277 77 3PZ 0.00000 0.00000 0.00000 0.02080 0.00000 78 4XX 0.00030 -0.00070 -0.00011 0.00000 0.00000 79 4YY 0.00285 0.00164 0.00036 0.00000 0.00024 80 4ZZ 0.00004 -0.00011 0.00007 0.00000 -0.00001 81 4XY 0.00051 -0.00002 0.00010 0.00000 -0.00008 82 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 11 12 13 14 15 11 4YY 0.00339 12 4ZZ -0.00059 0.00188 13 4XY 0.00000 0.00000 0.00354 14 4XZ 0.00000 0.00000 0.00000 0.00332 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00001 0.00002 0.00000 0.00000 18 2PX -0.00010 0.00002 0.00007 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 0.00021 0.00003 0.00000 0.00000 22 3PX -0.00076 0.00030 -0.00022 0.00000 0.00000 23 3PY 0.00005 -0.00005 -0.00009 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00008 25 4XX 0.00000 0.00000 0.00002 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 0.00001 0.00002 0.00000 0.00000 33 2PX -0.00010 0.00002 0.00007 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 0.00021 0.00003 0.00000 0.00000 37 3PX -0.00076 0.00030 -0.00022 0.00000 0.00000 38 3PY 0.00005 -0.00005 -0.00009 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00008 40 4XX 0.00000 0.00000 0.00002 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 -0.00140 0.00313 0.00000 0.00498 0.00000 47 2S -0.00262 0.00260 0.00000 0.00144 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 7 H 1S -0.00140 0.00312 0.00000 0.00498 0.00000 53 2S -0.00262 0.00260 0.00000 0.00144 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 55 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 56 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 57 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 59 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 60 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 61 3PY -0.00068 -0.00156 0.00196 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 63 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 64 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 65 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 66 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 68 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 0.00000 70 2S 0.00198 -0.00017 0.00196 0.00000 0.00000 71 2PX 0.00288 -0.00022 0.00082 0.00000 0.00000 72 2PY -0.00042 -0.00028 0.00462 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00129 0.00155 74 3S 0.00611 -0.00151 0.00153 0.00000 0.00000 75 3PX 0.00389 -0.00114 0.00001 0.00000 0.00000 76 3PY -0.00068 -0.00156 0.00196 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00248 0.00269 78 4XX -0.00021 0.00004 0.00000 0.00000 0.00000 79 4YY -0.00005 -0.00007 0.00033 0.00000 0.00000 80 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 81 4XY 0.00020 -0.00002 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 83 4YZ 0.00000 0.00000 0.00000 0.00010 0.00015 16 17 18 19 20 16 2 C 1S 2.05160 17 2S -0.01433 0.33366 18 2PX 0.00000 0.00000 0.34319 19 2PY 0.00000 0.00000 0.00000 0.43229 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 21 3S -0.02625 0.19850 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 25 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01279 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 -0.00407 0.00000 32 2S -0.00094 0.01759 0.00000 0.05247 0.00000 33 2PX 0.00000 0.00000 0.00544 0.00000 0.00000 34 2PY -0.00407 0.05247 0.00000 0.10579 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04069 36 3S -0.00049 0.01100 0.00000 0.03640 0.00000 37 3PX 0.00000 0.00000 0.00835 0.00000 0.00000 38 3PY -0.00115 0.01462 0.00000 0.01180 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05414 40 4XX 0.00001 -0.00108 0.00000 -0.00244 0.00000 41 4YY -0.00031 0.00349 0.00000 0.00272 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00100 0.00000 43 4XY 0.00000 0.00000 0.00185 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 0.00385 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S -0.00235 0.03787 0.05139 0.04714 0.00000 49 2S -0.00170 0.02055 0.02808 0.02790 0.00000 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00016 0.00046 0.00001 0.00021 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 -0.00015 -0.00034 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 59 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 60 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 61 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 63 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 64 4YY 0.00000 -0.00004 0.00001 -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 -0.00074 -0.00008 0.00000 70 2S -0.00002 0.00084 0.01348 0.00208 0.00000 71 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 72 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 74 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 75 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 76 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 78 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 79 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 80 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 81 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 21 22 23 24 25 21 3S 0.22209 22 3PX 0.00000 0.03434 23 3PY 0.00000 0.00000 0.03244 24 3PZ 0.00000 0.00000 0.00000 0.17977 25 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 27 4ZZ -0.00690 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 -0.00049 0.00000 -0.00115 0.00000 0.00001 32 2S 0.01100 0.00000 0.01462 0.00000 -0.00108 33 2PX 0.00000 0.00835 0.00000 0.00000 0.00000 34 2PY 0.03640 0.00000 0.01180 0.00000 -0.00244 35 2PZ 0.00000 0.00000 0.00000 0.05414 0.00000 36 3S -0.01315 0.00000 0.00567 0.00000 -0.00234 37 3PX 0.00000 0.00279 0.00000 0.00000 0.00000 38 3PY 0.00567 0.00000 0.00037 0.00000 -0.00188 39 3PZ 0.00000 0.00000 0.00000 0.08514 0.00000 40 4XX -0.00234 0.00000 -0.00188 0.00000 0.00006 41 4YY 0.00277 0.00000 0.00088 0.00000 0.00000 42 4ZZ -0.00053 0.00000 -0.00049 0.00000 0.00001 43 4XY 0.00000 0.00039 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 0.00229 0.00000 46 4 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 49 2S 0.03818 0.01629 0.01411 0.00000 0.00081 50 6 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 51 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 52 7 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 53 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 54 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00209 0.00034 0.00190 0.00000 0.00000 56 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 57 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 59 3S 0.01210 -0.00314 0.00957 0.00000 -0.00013 60 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 61 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 62 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 63 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 65 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 66 4XY 0.00005 0.00006 0.00008 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 0.00111 0.00058 -0.00039 0.00000 -0.00013 70 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 71 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 72 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 73 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 74 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 75 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 76 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 77 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 78 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 79 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 80 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 81 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 82 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 26 27 28 29 30 26 4YY 0.00111 27 4ZZ 0.00008 0.00119 28 4XY 0.00000 0.00000 0.00272 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00349 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00185 0.00000 0.00000 34 2PY 0.00272 -0.00100 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00385 36 3S 0.00277 -0.00053 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00039 0.00000 0.00000 38 3PY 0.00088 -0.00049 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00229 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00040 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 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 49 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00020 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 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 0.00003 0.00005 0.00000 0.00000 60 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 61 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00011 -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 -0.00010 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 71 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 72 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 74 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 75 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 76 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 78 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 79 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 31 32 33 34 35 31 3 C 1S 2.05160 32 2S -0.01433 0.33366 33 2PX 0.00000 0.00000 0.34319 34 2PY 0.00000 0.00000 0.00000 0.43229 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39660 36 3S -0.02625 0.19850 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04658 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05787 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15088 40 4XX -0.00142 -0.00048 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01279 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 -0.00001 0.00016 0.00046 0.00001 0.00021 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00380 -0.00084 -0.00753 0.00000 50 6 H 1S -0.00235 0.03787 0.05139 0.04714 0.00000 51 2S -0.00170 0.02055 0.02808 0.02790 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00016 0.00046 0.00001 0.00021 54 8 O 1S 0.00000 -0.00006 -0.00074 -0.00008 0.00000 55 2S -0.00002 0.00084 0.01348 0.00208 0.00000 56 2PX -0.00037 0.01730 0.05221 0.01151 0.00000 57 2PY -0.00006 0.00271 0.01030 -0.00072 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 59 3S -0.00003 -0.00437 0.01816 -0.00342 0.00000 60 3PX -0.00370 0.03299 0.04232 0.01313 0.00000 61 3PY -0.00091 0.00797 0.01546 -0.00436 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 63 4XX -0.00021 0.00270 0.00017 0.00175 0.00000 64 4YY 0.00000 0.00013 0.00118 0.00000 0.00000 65 4ZZ 0.00000 -0.00040 -0.00054 0.00014 0.00000 66 4XY -0.00014 0.00148 0.00313 0.00024 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00168 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 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 -0.00015 -0.00034 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 74 3S -0.00001 -0.00005 -0.00229 0.00138 0.00000 75 3PX 0.00003 -0.00069 0.00023 -0.00311 0.00000 76 3PY 0.00013 -0.00371 -0.00215 -0.00298 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00409 78 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 79 4YY 0.00000 -0.00004 0.00001 -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 0.22209 37 3PX 0.00000 0.03434 38 3PY 0.00000 0.00000 0.03244 39 3PZ 0.00000 0.00000 0.00000 0.17977 40 4XX -0.00200 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00178 0.00000 0.00000 0.00000 -0.00040 42 4ZZ -0.00690 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 0.00015 0.00030 -0.00005 0.00009 0.00000 47 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 48 5 H 1S -0.00376 -0.00038 -0.00322 0.00000 0.00001 49 2S -0.01301 -0.00080 -0.00827 0.00000 0.00050 50 6 H 1S 0.04966 0.02322 0.01565 0.00000 0.00065 51 2S 0.03818 0.01629 0.01411 0.00000 0.00081 52 7 H 1S 0.00015 0.00030 -0.00005 0.00009 0.00000 53 2S 0.00105 0.00142 -0.00010 0.00162 -0.00003 54 8 O 1S 0.00111 0.00058 -0.00039 0.00000 -0.00013 55 2S -0.01787 -0.00874 0.00434 0.00000 0.00290 56 2PX 0.00868 0.00665 0.00311 0.00000 0.00395 57 2PY 0.00235 -0.00131 0.00411 0.00000 0.00280 58 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 59 3S -0.04938 -0.01566 0.00486 0.00000 0.00316 60 3PX 0.01619 0.00420 0.00391 0.00000 0.00386 61 3PY 0.00696 -0.00206 0.01068 0.00000 0.00344 62 3PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 63 4XX 0.00253 -0.00027 0.00061 0.00000 0.00011 64 4YY 0.00017 -0.00009 -0.00028 0.00000 0.00026 65 4ZZ -0.00031 0.00032 0.00011 0.00000 -0.00006 66 4XY 0.00038 0.00012 0.00016 0.00000 0.00014 67 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 69 9 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00209 0.00034 0.00190 0.00000 0.00000 71 2PX -0.00023 0.00060 -0.00085 0.00000 0.00000 72 2PY -0.00424 0.00255 -0.00340 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 74 3S 0.01210 -0.00314 0.00957 0.00000 -0.00013 75 3PX -0.00107 0.00070 -0.00274 0.00000 -0.00003 76 3PY -0.01627 0.00677 -0.00791 0.00000 -0.00015 77 3PZ 0.00000 0.00000 0.00000 -0.01913 0.00000 78 4XX -0.00001 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00064 0.00032 -0.00041 0.00000 0.00000 80 4ZZ -0.00005 -0.00005 -0.00012 0.00000 0.00000 81 4XY 0.00005 0.00006 0.00008 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 0.00111 42 4ZZ 0.00008 0.00119 43 4XY 0.00000 0.00000 0.00272 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00020 0.00000 0.00000 50 6 H 1S 0.00048 -0.00071 0.00483 0.00000 0.00000 51 2S 0.00035 -0.00052 0.00092 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00000 -0.00001 -0.00005 0.00001 54 8 O 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 55 2S -0.00023 -0.00012 0.00176 0.00000 0.00000 56 2PX -0.00073 -0.00046 0.00292 0.00000 0.00000 57 2PY 0.00015 -0.00006 0.00024 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00283 0.00063 59 3S -0.00031 -0.00052 0.00210 0.00000 0.00000 60 3PX -0.00206 -0.00207 0.00094 0.00000 0.00000 61 3PY -0.00062 -0.00041 0.00102 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00449 0.00112 63 4XX 0.00000 -0.00007 0.00003 0.00000 0.00000 64 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00015 -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 0.00003 0.00005 0.00000 0.00000 75 3PX 0.00023 0.00000 0.00025 0.00000 0.00000 76 3PY 0.00047 0.00002 0.00028 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00011 -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 0.22389 47 2S 0.11776 0.17953 48 5 H 1S 0.00000 0.00000 0.21350 49 2S 0.00000 -0.00015 0.09842 0.11903 50 6 H 1S 0.00000 0.00000 0.00000 0.00001 0.21350 51 2S 0.00000 -0.00015 0.00001 0.00079 0.09842 52 7 H 1S -0.00073 -0.01239 0.00000 0.00000 0.00000 53 2S -0.01239 -0.04743 0.00000 -0.00015 0.00000 54 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 55 2S -0.00005 -0.00071 0.00000 0.00003 -0.00006 56 2PX -0.00009 -0.00155 0.00000 0.00011 -0.00015 57 2PY -0.00003 -0.00111 0.00000 0.00016 -0.00001 58 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 59 3S -0.00176 -0.00309 0.00001 0.00004 -0.00268 60 3PX -0.00169 -0.00440 0.00003 0.00090 -0.00228 61 3PY -0.00056 -0.00339 0.00003 0.00140 -0.00015 62 3PZ -0.00337 -0.01698 0.00000 0.00000 0.00000 63 4XX 0.00005 0.00033 0.00000 -0.00001 0.00012 64 4YY 0.00000 -0.00025 0.00000 0.00003 0.00000 65 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 4XY 0.00002 -0.00003 0.00000 0.00000 0.00002 67 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00004 0.00000 0.00017 0.00000 70 2S -0.00005 -0.00071 -0.00006 -0.00259 0.00000 71 2PX -0.00009 -0.00155 -0.00015 -0.00357 0.00000 72 2PY -0.00003 -0.00111 -0.00001 -0.00016 0.00000 73 2PZ -0.00013 -0.00396 0.00000 0.00000 0.00000 74 3S -0.00176 -0.00309 -0.00268 -0.01452 0.00001 75 3PX -0.00169 -0.00440 -0.00228 -0.00941 0.00003 76 3PY -0.00056 -0.00339 -0.00015 -0.00042 0.00003 77 3PZ -0.00337 -0.01699 0.00000 0.00000 0.00000 78 4XX 0.00005 0.00033 0.00012 0.00040 0.00000 79 4YY 0.00000 -0.00025 0.00000 0.00014 0.00000 80 4ZZ 0.00000 0.00005 0.00000 0.00013 0.00000 81 4XY 0.00002 -0.00003 0.00002 0.00007 0.00000 82 4XZ 0.00005 0.00017 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11903 52 7 H 1S 0.00000 0.22389 53 2S -0.00015 0.11775 0.17950 54 8 O 1S 0.00017 0.00000 0.00004 2.07541 55 2S -0.00259 -0.00005 -0.00071 -0.04166 0.50624 56 2PX -0.00357 -0.00009 -0.00155 0.00000 0.00000 57 2PY -0.00016 -0.00003 -0.00111 0.00000 0.00000 58 2PZ 0.00000 -0.00013 -0.00396 0.00000 0.00000 59 3S -0.01452 -0.00176 -0.00309 -0.04038 0.44778 60 3PX -0.00941 -0.00169 -0.00440 0.00000 0.00000 61 3PY -0.00042 -0.00056 -0.00339 0.00000 0.00000 62 3PZ 0.00000 -0.00337 -0.01698 0.00000 0.00000 63 4XX 0.00040 0.00005 0.00033 -0.00060 0.00178 64 4YY 0.00014 0.00000 -0.00025 -0.00043 -0.00420 65 4ZZ 0.00013 0.00000 0.00005 -0.00038 -0.00581 66 4XY 0.00007 0.00002 -0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00005 0.00017 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00007 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00004 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00071 0.00000 0.00000 71 2PX 0.00011 -0.00009 -0.00155 0.00000 0.00000 72 2PY 0.00016 -0.00003 -0.00111 0.00000 -0.00001 73 2PZ 0.00000 -0.00013 -0.00396 0.00000 0.00000 74 3S 0.00004 -0.00176 -0.00309 -0.00001 0.00035 75 3PX 0.00090 -0.00169 -0.00440 0.00000 0.00000 76 3PY 0.00140 -0.00056 -0.00339 0.00002 -0.00055 77 3PZ 0.00000 -0.00337 -0.01698 0.00000 0.00000 78 4XX -0.00001 0.00005 0.00033 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00025 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00005 0.00017 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00007 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53785 57 2PY 0.00000 0.65997 58 2PZ 0.00000 0.00000 0.83129 59 3S 0.00000 0.00000 0.00000 0.72531 60 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 61 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.00035 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2PY 0.00000 -0.00008 0.00000 -0.00108 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00108 0.00000 0.00601 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00023 76 3PY 0.00000 -0.00603 0.00000 -0.00520 0.00000 77 3PZ 0.00000 0.00000 0.00038 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00027 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 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 0.26882 62 3PZ 0.00000 0.43289 63 4XX 0.00000 0.00000 0.00096 64 4YY 0.00000 0.00000 -0.00013 0.00297 65 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 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 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00055 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00603 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 74 3S -0.00520 0.00000 -0.00001 -0.00027 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02492 0.00000 -0.00014 0.00002 0.00003 77 3PZ 0.00000 0.00362 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00002 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00003 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 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00166 67 4XZ 0.00000 0.00057 68 4YZ 0.00000 0.00000 0.00149 69 9 O 1S 0.00000 0.00000 0.00000 2.07541 70 2S 0.00000 0.00000 0.00000 -0.04166 0.50624 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 -0.04038 0.44778 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 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00178 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00420 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00581 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 0.53785 72 2PY 0.00000 0.65997 73 2PZ 0.00000 0.00000 0.83129 74 3S 0.00000 0.00000 0.00000 0.72531 75 3PX 0.13901 0.00000 0.00000 0.00000 0.14537 76 3PY 0.00000 0.21067 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29908 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00158 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01161 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00751 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 0.26882 77 3PZ 0.00000 0.43289 78 4XX 0.00000 0.00000 0.00096 79 4YY 0.00000 0.00000 -0.00013 0.00297 80 4ZZ 0.00000 0.00000 0.00003 -0.00009 0.00056 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 0.00166 82 4XZ 0.00000 0.00057 83 4YZ 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00326 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.62357 19 2PY 0.77073 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.11215 23 3PY 0.16160 24 3PZ 0.44323 25 4XX 0.01375 26 4YY 0.00876 27 4ZZ -0.02655 28 4XY 0.02049 29 4XZ 0.00906 30 4YZ 0.00919 31 3 C 1S 1.99164 32 2S 0.70734 33 2PX 0.62357 34 2PY 0.77073 35 2PZ 0.64676 36 3S 0.44673 37 3PX 0.11215 38 3PY 0.16160 39 3PZ 0.44323 40 4XX 0.01375 41 4YY 0.00876 42 4ZZ -0.02655 43 4XY 0.02049 44 4XZ 0.00906 45 4YZ 0.00919 46 4 H 1S 0.54037 47 2S 0.31284 48 5 H 1S 0.52711 49 2S 0.30798 50 6 H 1S 0.52711 51 2S 0.30798 52 7 H 1S 0.54037 53 2S 0.31283 54 8 O 1S 1.99237 55 2S 0.90166 56 2PX 0.81652 57 2PY 0.95715 58 2PZ 1.13825 59 3S 1.00015 60 3PX 0.40190 61 3PY 0.56071 62 3PZ 0.69321 63 4XX 0.01052 64 4YY 0.00015 65 4ZZ -0.01463 66 4XY 0.01100 67 4XZ 0.00467 68 4YZ 0.00377 69 9 O 1S 1.99237 70 2S 0.90166 71 2PX 0.81652 72 2PY 0.95715 73 2PZ 1.13825 74 3S 1.00015 75 3PX 0.40190 76 3PY 0.56071 77 3PZ 0.69321 78 4XX 0.01052 79 4YY 0.00015 80 4ZZ -0.01463 81 4XY 0.01100 82 4XZ 0.00467 83 4YZ 0.00377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648234 -0.059905 -0.059905 0.362020 0.006326 0.006326 2 C -0.059905 4.815482 0.635541 0.005254 0.372818 -0.041709 3 C -0.059905 0.635541 4.815481 0.005255 -0.041709 0.372818 4 H 0.362020 0.005254 0.005255 0.638935 -0.000162 -0.000162 5 H 0.006326 0.372818 -0.041709 -0.000162 0.529375 0.000813 6 H 0.006326 -0.041709 0.372818 -0.000162 0.000813 0.529375 7 H 0.362029 0.005254 0.005253 -0.072934 -0.000162 -0.000162 8 O 0.263302 -0.044222 0.249931 -0.042497 0.002725 -0.034933 9 O 0.263302 0.249931 -0.044222 -0.042496 -0.034933 0.002725 7 8 9 1 C 0.362029 0.263302 0.263302 2 C 0.005254 -0.044222 0.249931 3 C 0.005253 0.249931 -0.044222 4 H -0.072934 -0.042497 -0.042496 5 H -0.000162 0.002725 -0.034933 6 H -0.000162 -0.034933 0.002725 7 H 0.638896 -0.042486 -0.042486 8 O -0.042486 8.165641 -0.040067 9 O -0.042486 -0.040067 8.165642 Mulliken charges: 1 1 C 0.208271 2 C 0.061558 3 C 0.061558 4 H 0.146786 5 H 0.164909 6 H 0.164909 7 H 0.146798 8 O -0.477395 9 O -0.477395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 2 C 0.226467 3 C 0.226468 8 O -0.477395 9 O -0.477395 APT charges: 1 1 C 0.778153 2 C 0.240978 3 C 0.240978 4 H -0.081015 5 H 0.082678 6 H 0.082678 7 H -0.080989 8 O -0.631730 9 O -0.631730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616148 2 C 0.323656 3 C 0.323656 8 O -0.631730 9 O -0.631730 Electronic spatial extent (au): = 298.1006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0002 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9154 ZZ= -29.4399 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0000 ZZZ= -0.0005 XYY= 6.3305 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5161 YYYY= -155.9861 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0007 ZZZX= -0.0008 ZZZY= -0.0007 XXYY= -47.2364 XXZZ= -36.6947 YYZZ= -32.2130 XXYZ= -0.0002 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773464213911D+02 E-N=-9.797044612613D+02 KE= 2.647843036295D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176725 29.026823 2 O -19.176722 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295343 7 O -1.013733 2.786318 8 O -0.770242 1.766520 9 O -0.649676 1.924988 10 O -0.614698 1.770097 11 O -0.538740 1.341623 12 O -0.501862 1.253866 13 O -0.451662 1.616608 14 O -0.443383 1.787946 15 O -0.389207 2.026125 16 O -0.357475 2.535427 17 O -0.353814 1.352006 18 O -0.347466 2.236401 19 O -0.191976 1.995307 20 V 0.042420 1.664942 21 V 0.112055 1.840111 22 V 0.118616 1.008537 23 V 0.129508 1.348487 24 V 0.143845 1.909548 25 V 0.165973 1.422628 26 V 0.167023 1.107919 27 V 0.190025 2.555741 28 V 0.327814 1.716753 29 V 0.391418 2.440656 30 V 0.483862 1.792967 31 V 0.518110 1.930682 32 V 0.526154 2.582179 33 V 0.546606 2.673578 34 V 0.585893 1.861141 35 V 0.605873 2.605333 36 V 0.622588 2.152747 37 V 0.670709 2.040771 38 V 0.730504 2.069402 39 V 0.813401 2.645511 40 V 0.813471 2.559189 41 V 0.829085 2.799638 42 V 0.868553 2.450710 43 V 0.899616 2.675313 44 V 0.970041 3.538363 45 V 1.000430 2.407198 46 V 1.032084 2.468143 47 V 1.058355 2.711873 48 V 1.064792 3.192333 49 V 1.137059 2.683805 50 V 1.212422 2.708583 51 V 1.344266 3.220580 52 V 1.389425 2.541242 53 V 1.401978 2.492497 54 V 1.456337 2.705911 55 V 1.511591 2.854724 56 V 1.575882 2.707607 57 V 1.694896 2.857715 58 V 1.704696 2.715775 59 V 1.892675 3.538124 60 V 1.908050 3.769518 61 V 1.935336 3.487324 62 V 1.973127 3.349173 63 V 1.981749 3.725528 64 V 2.041029 3.725974 65 V 2.185631 3.700327 66 V 2.202678 3.900802 67 V 2.212771 3.449347 68 V 2.219678 3.422864 69 V 2.368027 3.618268 70 V 2.426290 3.728117 71 V 2.547941 4.371581 72 V 2.550061 3.799375 73 V 2.673932 4.398905 74 V 2.730931 4.887177 75 V 2.736037 4.359413 76 V 2.857942 4.565460 77 V 2.906011 4.700551 78 V 3.104389 4.803466 79 V 3.928343 10.624480 80 V 4.016960 11.007300 81 V 4.148087 10.351246 82 V 4.294239 10.115828 83 V 4.342262 10.010250 Total kinetic energy from orbitals= 2.647843036295D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.671 0.000 0.000 30.046 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 --- -110.4820 -15.4335 -1.2759 -0.0015 0.0011 0.0011 Low frequencies --- 10.4973 514.6155 712.6122 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2547855 3.9426040 24.0000356 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 -- -110.4682 514.6155 712.6122 Red. masses -- 2.7311 4.6904 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3510 0.0000 55.1217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 4 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 5 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 7 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.1010 777.3163 888.3125 Red. masses -- 8.1050 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7432 0.0000 9.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 5 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.30 0.00 6 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.30 0.00 7 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 8 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 8 9 A A A Frequencies -- 943.4985 1014.5103 1018.8770 Red. masses -- 3.3717 5.5093 5.6540 Frc consts -- 1.7684 3.3409 3.4582 IR Inten -- 105.1338 11.5201 8.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.24 0.01 0.00 3 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 -0.24 -0.01 0.00 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 5 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 6 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.29 0.03 0.00 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 8 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 9 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1130.7493 1153.3938 1204.0795 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9325 10.8204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 7 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 9 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1212.9379 1312.9124 1471.5163 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.6969 2.1015 9.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.12 0.01 0.00 0.08 0.06 0.00 -0.06 -0.04 0.00 3 6 0.12 -0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 4 1 0.08 0.00 -0.02 0.00 0.31 0.00 0.00 0.67 0.00 5 1 0.51 0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 0.00 6 1 0.51 -0.42 0.00 0.41 -0.47 0.00 -0.12 0.17 0.00 7 1 0.08 0.00 0.02 0.00 0.31 0.00 0.00 0.67 0.00 8 8 -0.18 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 0.02 -0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.4840 1710.9957 3015.4425 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6409 IR Inten -- 9.6748 33.6428 103.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 2 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 0.57 0.00 0.42 0.03 0.00 -0.01 0.38 0.00 -0.60 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 7 1 0.57 0.00 -0.42 0.03 0.00 0.01 0.38 0.00 0.59 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9281 3302.3102 3327.8226 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1474 6.9932 7.2631 IR Inten -- 82.5820 1.6362 1.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 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 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.52 -0.48 0.00 0.51 -0.48 0.00 6 1 0.00 0.00 0.00 -0.52 -0.48 0.00 0.51 0.48 0.00 7 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 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 -- 202.83536 210.57114 401.69848 X 0.00000 1.00000 -0.00001 Y 1.00000 0.00000 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42702 0.41133 0.21562 Rotational constants (GHZ): 8.89757 8.57070 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98782 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.29 1044.70 1118.38 1278.08 (Kelvin) 1357.48 1459.65 1465.93 1626.89 1659.47 1732.40 1745.14 1888.99 2117.18 2273.96 2461.74 4338.54 4391.04 4751.28 4787.99 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438189D-19 -19.358338 -44.574221 Total V=0 0.141877D+13 12.151913 27.980813 Vib (Bot) 0.388999D-31 -31.410051 -72.324315 Vib (Bot) 1 0.315205D+00 -0.501407 -1.154532 Vib (V=0) 0.125950D+01 0.100200 0.230718 Vib (V=0) 1 0.109106D+01 0.037849 0.087151 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468887D+05 4.671068 10.755531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000697097 -0.000000036 -0.000000068 2 6 -0.000101988 0.000017179 -0.000002523 3 6 -0.000101862 -0.000017266 0.000002994 4 1 -0.000050237 -0.000000671 0.000032910 5 1 -0.000017555 -0.000048454 -0.000000313 6 1 -0.000017545 0.000048484 0.000000380 7 1 -0.000050116 0.000000699 -0.000032412 8 8 -0.000178970 0.000164779 -0.000001953 9 8 -0.000178825 -0.000164713 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697097 RMS 0.000153733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369851 RMS 0.000103214 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 --- -0.00139 0.01119 0.02164 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38529 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D3 D6 D4 D1 D2 1 -0.36933 0.36933 0.36917 -0.36917 -0.36916 D5 D13 D11 D14 D12 1 0.36916 0.23243 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 33.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035867 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 0.00000 0.00000 -0.00008 -0.00008 2.07698 R2 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07696 R3 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R4 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R5 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R6 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R7 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R8 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R9 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 A1 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A2 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A3 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A4 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A5 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A6 1.88360 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A7 2.31404 -0.00002 0.00000 -0.00018 -0.00017 2.31386 A8 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A9 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A10 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 A11 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A12 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A13 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 A14 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 D1 2.08374 -0.00008 0.00000 -0.00080 -0.00080 2.08294 D2 -2.08401 0.00008 0.00000 0.00049 0.00049 -2.08351 D3 -0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00029 D4 -2.08372 0.00008 0.00000 0.00078 0.00078 -2.08294 D5 2.08403 -0.00008 0.00000 -0.00051 -0.00051 2.08351 D6 0.00016 0.00000 0.00000 0.00013 0.00013 0.00029 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D9 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.00012 0.00000 0.00000 -0.00006 -0.00006 -0.00018 D12 3.14151 0.00000 0.00000 -0.00006 -0.00006 3.14145 D13 0.00006 0.00000 0.00000 0.00012 0.00012 0.00018 D14 -3.14153 0.00000 0.00000 0.00008 0.00008 -3.14145 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-6.591510D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4308 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3286 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0783 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3875 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3875 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.2665 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6538 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6534 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6534 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6537 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.9224 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.5845 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7963 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.6192 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.5845 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7963 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.6191 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2424 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2425 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.3893 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4048 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0077 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.3882 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4059 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0008 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9994 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9979 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0023 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.007 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9954 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0034 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d)|C3H4O2|WQT14|22-Fe b-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.1557175287,-0.0000045043,0.0000 258654|C,-0.9831785895,0.664306552,0.0000219525|C,-0.9831838387,-0.664 2987154,0.0000157394|H,1.7839758638,0.0000133434,0.901907557|H,-1.7770 89372,1.393954984,0.0000446685|H,-1.7771002965,-1.3939409658,0.0000430 904|H,1.784142295,-0.0000273043,-0.9017341715|O,0.3139481992,-1.156943 6362,-0.0000323556|O,0.3139572099,1.1569412466,-0.0000743461||Version= EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=2.965e-009|RMSF=1.537e -004|ZeroPoint=0.0685054|Thermal=0.0721147|Dipole=-0.2301131,0.0000001 ,0.0000692|DipoleDeriv=1.117811,-0.0000022,0.0000731,-0.0000021,0.5347 004,-0.0000017,0.0001063,-0.0000019,0.6819474,0.5833336,0.3736061,-0.0 000427,0.3317984,0.2684627,-0.0000181,-0.0000279,-0.0000678,-0.1288631 ,0.5833286,-0.3736087,-0.0000294,-0.3318008,0.2684689,0.0000172,-0.000 0343,0.0000285,-0.1288631,-0.1284139,-0.0000007,-0.0720618,-0.0000024, 0.0407558,-0.0000029,-0.1417279,-0.0000033,-0.1553871,0.0130434,0.0304 25,0.0000067,0.0406056,0.0667725,0.,0.0000034,0.0000046,0.1682187,0.01 30427,-0.0304246,0.0000048,-0.0406051,0.066773,0.,0.0000107,0.0000062, 0.1682186,-0.1284196,0.000002,0.0720691,0.0000037,0.0407633,-0.0000035 ,0.1416895,-0.0000044,-0.1553117,-1.0268621,0.3739267,-0.0000096,-0.15 41704,-0.643349,-0.0000385,-0.0000107,-0.0000365,-0.2249796,-1.0268637 ,-0.3739236,-0.0000102,0.1541732,-0.6433475,0.0000475,-0.0000091,0.000 0746,-0.22498|Polar=40.3477537,-0.0000114,37.5875946,-0.0001129,0.0000 794,21.9201237|PG=C01 [X(C3H4O2)]|NImag=1||0.62820739,-0.00000110,0.35 205661,-0.00002161,0.00000536,0.63475469,-0.05151101,0.05962132,0.0000 0435,0.61525043,0.02895682,0.00871565,-0.00000115,-0.15252453,0.938195 68,-0.00000012,-0.00000823,0.00043469,-0.00002064,-0.00000204,0.084150 17,-0.05151171,-0.05962083,0.00000416,-0.05912293,0.02363459,-0.000004 36,0.61525250,-0.02895638,0.00871634,-0.00000017,-0.02363854,-0.556097 29,0.00000224,0.15252726,0.93819332,0.00000111,0.00000551,0.00043468,- 0.00000247,-0.00000275,-0.04779775,-0.00001778,-0.00000349,0.08415020, -0.12266839,-0.00000204,-0.10307566,-0.00017179,0.00136256,-0.00023142 ,-0.00017185,-0.00136273,-0.00023158,0.14251257,-0.00000215,-0.0478539 6,-0.00000367,-0.00518455,-0.00436159,0.00401955,0.00518464,-0.0043619 8,-0.00401924,0.00000216,0.06055447,-0.10979762,-0.00000376,-0.2421478 7,0.00090846,-0.00070549,-0.00158956,0.00090835,0.00070566,-0.00158947 ,0.12260320,0.00000338,0.24259838,-0.00371773,-0.00492631,0.00000131,- 0.21526592,0.15367813,0.00000636,0.00768367,-0.00189363,-0.00000038,-0 .00053626,0.00089752,0.00010427,0.23244946,-0.00437562,-0.00299749,0.0 0000039,0.16138067,-0.21027641,-0.00000376,0.02135346,-0.00293088,-0.0 0000063,-0.00017906,0.00050647,0.00009753,-0.16549922,0.20576243,0.000 00029,-0.00000052,0.00180542,0.00000562,-0.00000247,-0.02318957,-0.000 00022,-0.00000081,-0.00125656,-0.00055898,0.00054630,-0.00019411,-0.00 000674,0.00000411,0.01786586,-0.00371766,0.00492631,0.00000085,0.00768 351,0.00189355,-0.00000049,-0.21526838,-0.15367807,0.00000710,-0.00053 627,-0.00089753,0.00010432,-0.00024614,-0.00043579,-0.00000005,0.23245 207,0.00437563,-0.00299756,0.,-0.02135355,-0.00293072,0.00000137,-0.16 138064,-0.21027398,0.00000479,0.00017909,0.00050651,-0.00009756,0.0004 3579,-0.00043191,0.00000004,0.16549901,0.20575987,0.00000017,0.0000010 1,0.00180542,-0.00000109,-0.00000038,-0.00125656,0.00000730,0.00000505 ,-0.02318959,-0.00055901,-0.00054635,-0.00019410,-0.00000005,-0.000000 03,-0.00176674,-0.00000739,-0.00000571,0.01786588,-0.12271048,0.000002 64,0.10310582,-0.00017322,0.00136329,0.00023310,-0.00017309,-0.0013631 9,0.00023300,0.01265879,-0.00000030,-0.01411582,-0.00053643,-0.0001791 7,0.00055908,-0.00053643,0.00017915,0.00055905,0.14256333,0.00000276,- 0.04785696,-0.00000449,-0.00518169,-0.00436343,-0.00401791,0.00518153, -0.00436311,0.00401823,0.00000025,0.00691968,-0.00000049,0.00089785,0. 00050671,-0.00054634,-0.00089782,0.00050668,0.00054627,-0.00000279,0.0 6055231,0.10982983,-0.00000463,-0.24211707,-0.00091069,0.00070468,-0.0 0158917,-0.00091082,-0.00070450,-0.00158927,0.01412277,-0.00000060,-0. 02339961,-0.00010452,-0.00009760,-0.00019391,-0.00010446,0.00009758,-0 .00019392,-0.12262704,0.00000434,0.24256147,-0.13618544,-0.03477188,-0 .00000825,-0.07640013,0.03558640,0.00000842,-0.22028751,0.09395140,0.0 0000399,-0.01554353,-0.03131603,-0.00035690,0.00282104,0.00121316,0.00 000029,-0.02265175,0.01327872,-0.00000041,-0.01554647,-0.03131681,0.00 035320,0.43672406,-0.02133060,-0.13389108,-0.00000685,0.03696077,-0.04 114454,-0.00000093,0.05008046,-0.12773845,-0.00000579,-0.01429554,-0.0 0595478,-0.00589433,-0.00299701,-0.00358819,0.00000081,-0.01940661,0.0 1344931,0.00000046,-0.01429218,-0.00595061,0.00588962,-0.03067174,0.35 597220,-0.00000601,-0.00000994,-0.07748498,0.00000569,-0.00000186,0.01 694362,0.00000593,-0.00000500,-0.02610588,-0.01603433,-0.01794651,0.01 325870,0.00000022,0.00000018,0.00855513,-0.00000002,-0.00000010,-0.001 62553,0.01602688,0.01794242,0.01326020,0.00000176,0.00001842,0.0591070 5,-0.13618497,0.03477188,-0.00001098,-0.22028894,-0.09395081,0.0000091 6,-0.07640070,-0.03558611,0.00000700,-0.01554327,0.03131624,-0.0003582 6,-0.02265169,-0.01327843,0.00000069,0.00282106,-0.00121321,0.00000142 ,-0.01554599,0.03131673,0.00035174,0.04706971,0.01595243,-0.00000013,0 .43672480,0.02133064,-0.13389154,0.00001056,-0.05007991,-0.12773734,0. 00000970,-0.03696048,-0.04114397,0.00000337,0.01429531,-0.00595483,0.0 0589506,0.01940688,0.01344926,-0.00000113,0.00299696,-0.00358821,-0.00 000033,0.01429254,-0.00595127,-0.00588889,-0.01595321,-0.05115386,0.00 000239,0.03067128,0.35597177,-0.00000605,0.00001521,-0.07748499,0.0000 1076,0.00001145,-0.02610588,0.00000743,0.00000101,0.01694362,-0.016034 99,0.01794713,0.01325763,-0.00000047,-0.00000019,-0.00162553,0.0000001 4,-0.00000042,0.00855513,0.01602592,-0.01794204,0.01326127,-0.00000210 ,-0.00000142,-0.00590832,-0.00000064,-0.00003073,0.05910706||-0.000697 10,0.00000004,0.00000007,0.00010199,-0.00001718,0.00000252,0.00010186, 0.00001727,-0.00000299,0.00005024,0.00000067,-0.00003291,0.00001755,0. 00004845,0.00000031,0.00001755,-0.00004848,-0.00000038,0.00005012,-0.0 0000070,0.00003241,0.00017897,-0.00016478,0.00000195,0.00017882,0.0001 6471,-0.00000099|||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 21:44:09 2017.