Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608876/Gau-5393.inp" -scrdir="/scratch/webmo-5066/608876/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5394. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------- C6H8N(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.07 B13 1.07 B14 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 180. D9 -180. D10 -60. D11 180. D12 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 1.233653 -0.000000 3.656750 5 6 0 0.000000 -0.000000 4.369000 6 6 0 -1.233653 0.000000 3.656750 7 6 0 -1.233653 -0.000000 2.232250 8 1 0 -2.177621 -0.000000 1.687250 9 1 0 -2.177621 -0.000000 4.201750 10 1 0 0.000000 -0.000000 5.459000 11 1 0 2.177621 -0.000000 4.201750 12 1 0 2.177621 -0.000000 1.687250 13 1 0 0.504403 0.873651 -0.356667 14 1 0 -1.008806 -0.000000 -0.356667 15 1 0 0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.859238 2.467306 1.424500 0.000000 5 C 4.369000 2.849000 2.467306 1.424500 0.000000 6 C 3.859238 2.467306 2.849000 2.467306 1.424500 7 C 2.550459 1.424500 2.467306 2.849000 2.467306 8 H 2.754786 2.184034 3.454536 3.939000 3.454536 9 H 4.732519 3.454536 3.939000 3.454536 2.184034 10 H 5.459000 3.939000 3.454536 2.184034 1.090000 11 H 4.732519 3.454536 2.184034 1.090000 2.184034 12 H 2.754786 2.184034 1.090000 2.184034 3.454536 13 H 1.070000 2.130626 2.827996 4.171641 4.832144 14 H 1.070000 2.130626 3.425071 4.597405 4.832144 15 H 1.070000 2.130626 2.827996 4.171641 4.832144 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 H 4.460002 3.238301 3.483405 5.360567 5.902514 14 H 4.019710 2.598662 2.354511 4.705878 5.902514 15 H 4.460002 3.238301 3.483405 5.360567 5.902514 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.933770 2.782179 0.000000 14 H 5.561697 3.785619 1.747303 0.000000 15 H 4.933770 2.782179 1.747303 1.747303 0.000000 Stoichiometry C6H8N(1+) Framework group CS[SG(C6H6N),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 2.395471 0.000000 2 6 0 0.000000 0.875471 0.000000 3 6 0 1.233653 0.163221 0.000000 4 6 0 1.233653 -1.261279 -0.000000 5 6 0 -0.000000 -1.973529 -0.000000 6 6 0 -1.233653 -1.261279 -0.000000 7 6 0 -1.233653 0.163221 0.000000 8 1 0 -2.177621 0.708221 0.000000 9 1 0 -2.177621 -1.806279 -0.000000 10 1 0 -0.000000 -3.063529 -0.000000 11 1 0 2.177621 -1.806279 -0.000000 12 1 0 2.177621 0.708221 0.000000 13 1 0 0.504403 2.752137 0.873651 14 1 0 -1.008806 2.752137 0.000000 15 1 0 0.504403 2.752137 -0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3061103 2.3343194 1.6372938 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.5328728620 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 121 RedAO= T EigKep= 5.58D-04 NBF= 91 30 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 91 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=41806971. 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) = -287.945065148 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0125 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.67585 -10.42809 -10.37522 -10.37369 -10.35812 Alpha occ. eigenvalues -- -10.35780 -10.35381 -1.18809 -1.00452 -0.90613 Alpha occ. eigenvalues -- -0.90556 -0.79532 -0.78056 -0.77049 -0.74055 Alpha occ. eigenvalues -- -0.70183 -0.65207 -0.60306 -0.59710 -0.58238 Alpha occ. eigenvalues -- -0.52244 -0.52054 -0.50861 -0.41557 -0.40964 Alpha virt. eigenvalues -- -0.18250 -0.17426 -0.16960 -0.11729 -0.10102 Alpha virt. eigenvalues -- -0.07973 -0.01300 -0.00777 -0.00276 0.01553 Alpha virt. eigenvalues -- 0.03202 0.04901 0.12103 0.13637 0.14973 Alpha virt. eigenvalues -- 0.15270 0.29602 0.35402 0.35621 0.36791 Alpha virt. eigenvalues -- 0.37692 0.38679 0.41475 0.42189 0.42977 Alpha virt. eigenvalues -- 0.44196 0.46021 0.46165 0.49482 0.50153 Alpha virt. eigenvalues -- 0.52130 0.55998 0.58693 0.59950 0.60172 Alpha virt. eigenvalues -- 0.61187 0.63556 0.67643 0.68285 0.70335 Alpha virt. eigenvalues -- 0.72086 0.77720 0.78257 0.80454 0.80760 Alpha virt. eigenvalues -- 0.90181 0.94278 0.94851 0.97874 1.00844 Alpha virt. eigenvalues -- 1.08289 1.14042 1.19404 1.26490 1.27189 Alpha virt. eigenvalues -- 1.29966 1.32744 1.34405 1.38800 1.57067 Alpha virt. eigenvalues -- 1.58344 1.62387 1.65997 1.66056 1.70947 Alpha virt. eigenvalues -- 1.75904 1.79386 1.84869 1.86316 1.92101 Alpha virt. eigenvalues -- 1.93044 1.97292 1.97870 2.03103 2.07781 Alpha virt. eigenvalues -- 2.11133 2.12071 2.16755 2.17423 2.38230 Alpha virt. eigenvalues -- 2.38884 2.43261 2.50062 2.51724 2.53081 Alpha virt. eigenvalues -- 2.55533 2.65004 2.83556 3.15334 3.55529 Alpha virt. eigenvalues -- 3.88272 3.94035 3.94620 4.15578 4.16997 Alpha virt. eigenvalues -- 4.48381 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.67585 -10.42809 -10.37522 -10.37369 -10.35812 1 1 N 1S 0.99269 -0.00004 -0.00002 -0.00001 -0.00002 2 2S 0.03469 0.00022 -0.00013 -0.00012 -0.00005 3 2PX 0.00000 0.00007 0.00000 0.00000 -0.00002 4 2PY 0.00015 0.00021 0.00003 0.00003 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00358 0.00011 0.00098 0.00087 -0.00007 7 3PX 0.00002 -0.00038 0.00020 -0.00022 0.00021 8 3PY 0.00041 -0.00001 -0.00042 -0.00050 -0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00825 0.00007 -0.00002 0.00001 -0.00005 11 4YY -0.00843 -0.00072 0.00002 0.00005 -0.00001 12 4ZZ -0.00826 0.00015 -0.00007 -0.00006 -0.00003 13 4XY 0.00000 0.00000 -0.00002 0.00001 -0.00002 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 0.99290 -0.00441 -0.00431 0.00008 17 2S -0.00001 0.04894 -0.00077 -0.00076 0.00013 18 2PX -0.00000 0.00000 0.00032 -0.00032 -0.00001 19 2PY 0.00020 0.00096 0.00023 0.00023 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00068 -0.01828 0.00828 0.00834 -0.00408 22 3PX 0.00004 0.00038 -0.00221 0.00218 -0.00054 23 3PY 0.00118 0.00403 -0.00420 -0.00434 0.00206 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00000 -0.00907 -0.00047 -0.00047 0.00006 26 4YY 0.00034 -0.00901 -0.00027 -0.00027 0.00003 27 4ZZ -0.00002 -0.00924 -0.00018 -0.00018 0.00003 28 4XY -0.00000 0.00000 -0.00012 0.00012 -0.00002 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 0.00387 -0.00124 0.99276 -0.01446 32 2S 0.00000 -0.00047 0.00001 0.04944 -0.00132 33 2PX 0.00001 0.00026 0.00004 -0.00037 0.00006 34 2PY 0.00003 -0.00011 -0.00001 0.00008 0.00036 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00083 0.00774 -0.00340 -0.01902 0.00878 37 3PX -0.00055 -0.00414 0.00179 0.00449 -0.00281 38 3PY -0.00062 -0.00049 0.00151 0.00208 -0.00307 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 -0.00026 0.00008 -0.00915 -0.00008 41 4YY -0.00005 -0.00034 0.00005 -0.00913 -0.00038 42 4ZZ -0.00001 -0.00026 0.00003 -0.00939 -0.00009 43 4XY 0.00002 0.00010 -0.00003 -0.00006 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00005 -0.00026 0.01405 0.99064 47 2S 0.00003 0.00015 -0.00025 0.00006 0.04926 48 2PX 0.00001 -0.00001 0.00003 0.00007 -0.00024 49 2PY -0.00001 -0.00004 -0.00003 -0.00029 0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00080 -0.00378 0.00362 0.00815 -0.01825 52 3PX 0.00025 0.00225 -0.00181 -0.00293 0.00405 53 3PY -0.00031 -0.00106 0.00119 0.00320 -0.00249 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00002 -0.00001 -0.00034 -0.00916 56 4YY 0.00000 0.00007 0.00000 -0.00055 -0.00908 57 4ZZ 0.00001 0.00005 -0.00009 -0.00036 -0.00937 58 4XY 0.00000 -0.00001 0.00002 -0.00004 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 -0.00010 0.00017 0.00020 0.05366 62 2S -0.00003 -0.00027 0.00014 0.00014 0.00204 63 2PX 0.00000 -0.00000 0.00006 -0.00006 -0.00023 64 2PY -0.00001 -0.00002 -0.00003 -0.00003 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00044 0.00400 -0.00392 -0.00398 0.00758 67 3PX -0.00001 -0.00007 0.00006 -0.00005 0.00140 68 3PY 0.00032 0.00234 -0.00237 -0.00241 0.00395 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00003 0.00003 -0.00094 71 4YY -0.00000 -0.00001 0.00005 0.00005 -0.00074 72 4ZZ -0.00001 -0.00010 0.00004 0.00004 -0.00074 73 4XY -0.00000 -0.00000 -0.00002 0.00002 -0.00010 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00005 0.01253 -0.00024 0.03633 77 2S 0.00003 0.00015 -0.00001 -0.00026 0.00190 78 2PX -0.00001 0.00001 -0.00007 -0.00003 -0.00007 79 2PY -0.00001 -0.00004 -0.00029 -0.00003 0.00005 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00077 -0.00376 0.00808 0.00370 -0.00424 82 3PX -0.00026 -0.00242 0.00290 0.00185 -0.00188 83 3PY -0.00028 -0.00096 0.00317 0.00121 -0.00131 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00002 -0.00032 -0.00001 -0.00029 86 4YY -0.00000 0.00007 -0.00054 0.00000 -0.00033 87 4ZZ 0.00000 0.00005 -0.00034 -0.00009 -0.00032 88 4XY -0.00000 0.00001 0.00004 -0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00000 0.00398 0.99278 0.00128 -0.00033 92 2S 0.00000 -0.00049 0.04943 0.00014 -0.00026 93 2PX -0.00001 -0.00027 0.00035 -0.00004 -0.00005 94 2PY 0.00003 -0.00011 0.00008 -0.00001 0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00081 0.00816 -0.01894 -0.00352 0.00333 97 3PX 0.00059 0.00446 -0.00442 -0.00187 0.00173 98 3PY -0.00058 -0.00021 0.00202 0.00155 -0.00138 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00001 -0.00025 -0.00915 0.00005 -0.00003 101 4YY -0.00004 -0.00034 -0.00913 0.00003 -0.00001 102 4ZZ -0.00001 -0.00027 -0.00939 0.00001 -0.00010 103 4XY -0.00002 -0.00008 0.00006 0.00003 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00005 -0.00000 -0.00047 -0.00009 0.00007 107 2S 0.00031 0.00091 0.00087 -0.00052 0.00056 108 9 H 1S -0.00000 -0.00010 0.00005 0.00006 -0.00008 109 2S -0.00007 -0.00057 0.00087 0.00055 -0.00037 110 10 H 1S 0.00001 0.00005 -0.00007 -0.00008 0.00002 111 2S 0.00008 0.00058 -0.00047 -0.00048 0.00091 112 11 H 1S -0.00000 -0.00009 0.00006 0.00005 -0.00046 113 2S -0.00007 -0.00053 0.00054 0.00089 0.00083 114 12 H 1S 0.00005 0.00002 -0.00008 -0.00047 0.00003 115 2S 0.00027 0.00082 -0.00049 0.00084 0.00074 116 13 H 1S 0.00030 -0.00005 -0.00002 -0.00002 -0.00004 117 2S -0.00051 0.00041 0.00004 0.00014 -0.00003 118 14 H 1S 0.00030 -0.00003 -0.00001 -0.00002 0.00002 119 2S -0.00048 -0.00017 0.00008 0.00008 0.00005 120 15 H 1S 0.00030 -0.00005 -0.00002 -0.00002 -0.00004 121 2S -0.00051 0.00041 0.00004 0.00014 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.35780 -10.35381 -1.18809 -1.00452 -0.90613 1 1 N 1S -0.00001 -0.00002 -0.19960 0.03745 0.00414 2 2S -0.00004 -0.00009 0.42245 -0.08516 -0.00952 3 2PX 0.00001 0.00001 0.00003 -0.00065 -0.05756 4 2PY 0.00002 -0.00000 -0.00229 -0.07306 -0.01978 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00008 0.00106 0.46983 -0.09597 -0.01198 7 3PX -0.00012 -0.00004 -0.00109 0.00107 -0.03313 8 3PY -0.00005 -0.00043 -0.00837 -0.04027 -0.01157 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00003 0.00539 -0.00407 0.00104 11 4YY -0.00000 -0.00001 -0.00011 0.00670 0.00136 12 4ZZ -0.00005 -0.00003 0.00458 -0.00448 -0.00251 13 4XY 0.00003 -0.00000 0.00007 0.00001 0.00164 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 0.00007 -0.00001 -0.06478 -0.09910 -0.01471 17 2S 0.00012 -0.00028 0.12344 0.19835 0.03092 18 2PX 0.00002 -0.00000 -0.00027 -0.00012 -0.14919 19 2PY 0.00003 0.00007 0.08058 -0.07746 -0.00136 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00375 0.00422 0.04097 0.12510 0.01871 22 3PX 0.00046 0.00004 0.00741 -0.00100 -0.02281 23 3PY 0.00186 -0.00319 -0.02801 -0.01612 -0.00129 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 0.00001 -0.00524 0.00547 0.00048 26 4YY 0.00003 -0.00006 0.01538 -0.00336 -0.00056 27 4ZZ 0.00003 -0.00010 -0.00852 -0.01076 -0.00140 28 4XY 0.00002 0.00000 -0.00014 0.00002 0.00898 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 0.00073 0.00062 -0.01550 -0.09716 0.11287 32 2S -0.00016 0.00021 0.03066 0.18876 -0.22606 33 2PX 0.00004 0.00000 -0.01470 -0.05643 -0.01295 34 2PY 0.00001 0.00003 0.01449 -0.02161 0.05057 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00269 -0.00496 -0.00132 0.12300 -0.16827 37 3PX -0.00154 0.00255 0.00773 -0.00562 -0.01052 38 3PY -0.00109 0.00163 0.01116 0.00057 -0.00815 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00003 0.00121 0.00377 0.00257 41 4YY 0.00002 0.00009 0.00135 0.00269 -0.00647 42 4ZZ -0.00009 0.00005 -0.00163 -0.01111 0.01113 43 4XY -0.00001 0.00001 -0.00245 -0.00030 -0.00272 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.03922 -0.05201 -0.00313 -0.08484 0.10991 47 2S -0.00186 -0.00319 0.00600 0.16460 -0.21900 48 2PX 0.00009 0.00033 -0.00194 -0.04535 -0.00180 49 2PY 0.00002 0.00010 0.00412 0.03499 -0.05489 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00280 0.00974 0.01446 0.10454 -0.16921 52 3PX 0.00157 -0.00457 -0.00189 -0.00673 -0.00687 53 3PY -0.00110 0.00106 0.00333 0.00536 -0.01013 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00040 0.00009 -0.00001 0.00243 0.00156 56 4YY 0.00036 0.00016 0.00059 0.00373 -0.00619 57 4ZZ 0.00039 0.00027 -0.00033 -0.00973 0.01110 58 4XY -0.00000 -0.00017 -0.00014 -0.00029 0.00134 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.05381 0.98996 -0.00169 -0.07999 0.01695 62 2S 0.00210 0.04932 0.00394 0.15475 -0.03372 63 2PX 0.00024 0.00000 0.00003 0.00002 -0.09334 64 2PY -0.00019 0.00037 0.00245 0.05481 -0.00466 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00692 -0.01943 -0.00144 0.09663 -0.02510 67 3PX -0.00150 -0.00000 -0.00164 0.00011 -0.01570 68 3PY 0.00363 -0.00529 -0.00487 0.00858 -0.00048 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00091 -0.00900 0.00005 0.00290 -0.00045 71 4YY -0.00073 -0.00913 0.00022 0.00291 -0.00025 72 4ZZ -0.00072 -0.00934 -0.00005 -0.00922 0.00171 73 4XY 0.00011 -0.00000 -0.00002 0.00000 -0.00930 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.99053 -0.05625 -0.00318 -0.08503 -0.09000 77 2S 0.04924 -0.00340 0.00582 0.16491 0.17903 78 2PX 0.00024 -0.00033 0.00198 0.04526 -0.01758 79 2PY 0.00031 0.00010 0.00413 0.03537 0.07086 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01790 0.00980 0.01802 0.10494 0.14426 82 3PX -0.00387 0.00456 -0.00047 0.00721 -0.00806 83 3PY -0.00239 0.00108 0.00769 0.00546 0.01518 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00916 0.00013 -0.00008 0.00242 -0.00353 86 4YY -0.00908 0.00020 0.00064 0.00379 0.00750 87 4ZZ -0.00938 0.00031 -0.00040 -0.00977 -0.00915 88 4XY -0.00004 0.00017 0.00014 0.00031 0.00238 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.01295 0.00062 -0.01561 -0.09759 -0.12494 92 2S -0.00122 0.00021 0.03069 0.19000 0.25062 93 2PX -0.00006 -0.00000 0.01478 0.05630 -0.00060 94 2PY 0.00036 0.00002 0.01455 -0.02181 -0.02767 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00841 -0.00494 0.00323 0.12227 0.18510 97 3PX 0.00261 -0.00253 -0.00262 0.00443 -0.00981 98 3PY -0.00298 0.00166 0.01971 0.00016 0.01735 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00009 0.00003 0.00143 0.00376 -0.00071 101 4YY -0.00040 0.00009 0.00150 0.00268 0.00497 102 4ZZ -0.00010 0.00005 -0.00166 -0.01118 -0.01242 103 4XY -0.00005 -0.00001 0.00266 0.00023 -0.00141 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00002 -0.00010 0.00584 0.03886 0.07898 107 2S 0.00068 -0.00063 -0.00035 0.00164 0.01239 108 9 H 1S -0.00046 0.00006 0.00044 0.03127 0.05055 109 2S 0.00087 0.00080 -0.00064 0.00312 0.00742 110 10 H 1S 0.00002 -0.00047 0.00005 0.02883 -0.00923 111 2S 0.00085 0.00073 -0.00196 0.00291 -0.00148 112 11 H 1S -0.00005 0.00006 0.00056 0.03118 -0.06143 113 2S -0.00043 0.00081 -0.00045 0.00293 -0.00883 114 12 H 1S 0.00007 -0.00009 0.00609 0.03837 -0.07042 115 2S 0.00051 -0.00064 -0.00193 0.00210 -0.01115 116 13 H 1S -0.00000 -0.00001 0.10632 -0.03411 -0.01812 117 2S -0.00001 0.00005 -0.00585 -0.00308 -0.00368 118 14 H 1S -0.00003 -0.00002 0.10706 -0.03338 0.01938 119 2S 0.00004 0.00000 -0.00654 -0.00036 0.00590 120 15 H 1S -0.00000 -0.00001 0.10632 -0.03411 -0.01812 121 2S -0.00001 0.00005 -0.00585 -0.00308 -0.00368 11 12 13 14 15 O O O O O Eigenvalues -- -0.90556 -0.79532 -0.78056 -0.77049 -0.74055 1 1 N 1S -0.03141 0.00003 -0.00448 0.00000 0.00012 2 2S 0.07154 0.00080 0.01009 0.00000 0.00066 3 2PX -0.00628 0.35216 0.01062 0.00000 0.36077 4 2PY 0.15913 -0.01087 0.30818 0.00000 0.00206 5 2PZ 0.00000 0.00000 0.00000 0.51004 0.00000 6 3S 0.09932 -0.00653 0.01295 0.00000 -0.00678 7 3PX -0.00543 0.21594 0.00829 0.00000 0.21961 8 3PY 0.08219 -0.00208 0.17857 0.00000 0.00369 9 3PZ 0.00000 0.00000 0.00000 0.30208 0.00000 10 4XX 0.00543 -0.01183 0.00694 0.00000 -0.01241 11 4YY -0.01015 0.00025 -0.01076 0.00000 -0.00007 12 4ZZ 0.00585 0.01179 0.00750 0.00000 0.01296 13 4XY 0.00022 0.00554 0.00012 0.00000 0.01535 14 4XZ 0.00000 0.00000 0.00000 0.02007 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01401 0.00000 16 2 C 1S 0.11810 -0.00374 0.07421 0.00000 -0.00082 17 2S -0.24423 0.00575 -0.16125 0.00000 -0.00020 18 2PX -0.01941 0.18132 0.00807 0.00000 -0.11646 19 2PY 0.01013 0.00419 -0.15916 0.00000 -0.00307 20 2PZ 0.00000 0.00000 0.00000 0.08433 0.00000 21 3S -0.17308 0.02086 -0.10790 0.00000 0.01532 22 3PX -0.00311 0.01855 -0.00421 0.00000 -0.05478 23 3PY -0.00888 0.00884 -0.03604 0.00000 0.00465 24 3PZ 0.00000 0.00000 0.00000 0.01583 0.00000 25 4XX -0.00292 -0.00105 0.01143 0.00000 -0.00074 26 4YY 0.00415 0.00023 -0.00697 0.00000 -0.00011 27 4ZZ 0.01152 -0.00030 0.00756 0.00000 0.00016 28 4XY 0.00119 0.00581 0.00013 0.00000 0.01453 29 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01107 0.00000 31 3 C 1S 0.06129 -0.03288 -0.06994 0.00000 0.06909 32 2S -0.12261 0.06838 0.14387 0.00000 -0.14476 33 2PX 0.05230 -0.02432 0.06904 0.00000 -0.01734 34 2PY -0.08427 0.12398 -0.08521 0.00000 -0.07673 35 2PZ 0.00000 0.00000 0.00000 0.01830 0.00000 36 3S -0.09935 0.05996 0.12480 0.00000 -0.10824 37 3PX 0.00349 0.00032 0.02427 0.00000 -0.02977 38 3PY -0.01708 0.04728 -0.00547 0.00000 -0.04748 39 3PZ 0.00000 0.00000 0.00000 0.01431 0.00000 40 4XX -0.00699 0.00382 -0.00137 0.00000 -0.00301 41 4YY 0.00478 -0.00441 -0.00032 0.00000 0.00571 42 4ZZ 0.00616 -0.00283 -0.00606 0.00000 0.00577 43 4XY 0.00493 -0.00099 0.00650 0.00000 -0.00274 44 4XZ 0.00000 0.00000 0.00000 -0.00198 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00174 0.00000 46 4 C 1S -0.06300 0.07944 -0.02193 0.00000 -0.06555 47 2S 0.12500 -0.16401 0.04426 0.00000 0.13894 48 2PX -0.06023 -0.01042 0.08584 0.00000 -0.00150 49 2PY -0.06791 0.02975 0.13656 0.00000 -0.09755 50 2PZ 0.00000 0.00000 0.00000 0.00392 0.00000 51 3S 0.09553 -0.13101 0.04012 0.00000 0.09975 52 3PX -0.00700 -0.01508 0.02419 0.00000 0.02087 53 3PY -0.00946 0.02144 0.03282 0.00000 -0.04455 54 3PZ 0.00000 0.00000 0.00000 -0.00197 0.00000 55 4XX 0.00772 -0.00140 -0.00686 0.00000 0.00381 56 4YY -0.00542 0.00254 0.00604 0.00000 -0.00609 57 4ZZ -0.00643 0.00689 -0.00226 0.00000 -0.00499 58 4XY 0.00437 0.00165 -0.00564 0.00000 -0.00187 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 61 5 C 1S -0.12825 -0.00275 0.10135 0.00000 0.00139 62 2S 0.25576 0.00542 -0.21046 0.00000 -0.00304 63 2PX -0.01205 -0.12757 -0.00499 0.00000 0.15863 64 2PY 0.03522 -0.00084 0.04650 0.00000 0.00158 65 2PZ 0.00000 0.00000 0.00000 0.00110 0.00000 66 3S 0.18724 0.00531 -0.17485 0.00000 -0.00292 67 3PX -0.00184 -0.02130 0.00012 0.00000 0.03955 68 3PY -0.00411 0.00322 0.03522 0.00000 0.00369 69 3PZ 0.00000 0.00000 0.00000 0.00185 0.00000 70 4XX 0.00338 -0.00010 0.00331 0.00000 0.00004 71 4YY 0.00181 0.00009 -0.00209 0.00000 -0.00001 72 4ZZ -0.01286 -0.00027 0.00838 0.00000 0.00009 73 4XY -0.00121 -0.00810 -0.00026 0.00000 0.00717 74 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 76 6 C 1S -0.08897 -0.07800 -0.02743 0.00000 0.06521 77 2S 0.17675 0.16281 0.05580 0.00000 -0.13683 78 2PX 0.05763 -0.00504 -0.08645 0.00000 -0.00193 79 2PY -0.05136 -0.03663 0.13275 0.00000 0.10148 80 2PZ 0.00000 0.00000 0.00000 0.00348 0.00000 81 3S 0.13564 0.10616 0.04713 0.00000 -0.11692 82 3PX 0.00492 -0.01413 -0.02352 0.00000 0.02128 83 3PY -0.00678 -0.03516 0.02811 0.00000 0.03528 84 3PZ 0.00000 0.00000 0.00000 -0.00039 0.00000 85 4XX 0.00707 0.00188 -0.00664 0.00000 -0.00389 86 4YY -0.00367 -0.00333 0.00572 0.00000 0.00579 87 4ZZ -0.00904 -0.00647 -0.00271 0.00000 0.00516 88 4XY -0.00388 0.00152 0.00571 0.00000 -0.00152 89 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00037 0.00000 91 7 C 1S 0.03039 0.03768 -0.06591 0.00000 -0.06936 92 2S -0.06088 -0.07787 0.13608 0.00000 0.14633 93 2PX -0.05406 -0.01532 -0.07127 0.00000 -0.01204 94 2PY -0.09463 -0.12053 -0.09442 0.00000 0.07269 95 2PZ 0.00000 0.00000 0.00000 0.01791 0.00000 96 3S -0.05297 -0.05896 0.11278 0.00000 0.11387 97 3PX -0.00574 0.00031 -0.02770 0.00000 -0.03182 98 3PY -0.01471 -0.07046 -0.01520 0.00000 0.02648 99 3PZ 0.00000 0.00000 0.00000 0.01008 0.00000 100 4XX -0.00745 -0.00367 -0.00170 0.00000 0.00314 101 4YY 0.00633 0.00493 0.00009 0.00000 -0.00529 102 4ZZ 0.00311 0.00353 -0.00569 0.00000 -0.00551 103 4XY -0.00543 -0.00048 -0.00667 0.00000 -0.00270 104 4XZ 0.00000 0.00000 0.00000 0.00207 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00170 0.00000 106 8 H 1S -0.02021 -0.05158 0.06036 0.00000 0.07798 107 2S -0.00170 -0.01886 0.02056 0.00000 0.01923 108 9 H 1S 0.04866 0.06755 0.02407 0.00000 -0.07436 109 2S 0.00742 0.01417 0.00697 0.00000 -0.02102 110 10 H 1S 0.06952 0.00256 -0.09558 0.00000 -0.00165 111 2S 0.00859 0.00195 -0.02258 0.00000 0.00050 112 11 H 1S 0.03412 -0.06872 0.01882 0.00000 0.07429 113 2S 0.00546 -0.01540 0.00549 0.00000 0.02035 114 12 H 1S -0.03947 0.04480 0.06411 0.00000 -0.08087 115 2S -0.00525 0.01545 0.02168 0.00000 -0.02125 116 13 H 1S 0.04463 0.08330 0.06067 0.22139 0.09455 117 2S 0.00875 0.02768 0.02268 0.08364 0.03861 118 14 H 1S 0.04822 -0.17411 0.05462 0.00000 -0.18810 119 2S 0.00610 -0.05925 0.02214 0.00000 -0.07535 120 15 H 1S 0.04463 0.08330 0.06067 -0.22139 0.09455 121 2S 0.00875 0.02768 0.02268 -0.08364 0.03861 16 17 18 19 20 O O O O O Eigenvalues -- -0.70183 -0.65207 -0.60306 -0.59710 -0.58238 1 1 N 1S 0.01153 -0.01804 -0.00071 -0.01252 -0.00064 2 2S -0.02725 0.04029 0.00145 0.02608 0.00087 3 2PX -0.00524 -0.01028 -0.09534 0.00954 -0.03266 4 2PY 0.28684 -0.17698 -0.00805 -0.13489 -0.00032 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.06444 0.10947 0.00536 0.09130 0.00607 7 3PX -0.00422 -0.01563 -0.04595 0.00730 -0.02054 8 3PY 0.19231 -0.12505 -0.00720 -0.12037 0.00080 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00459 -0.00460 0.00375 -0.00195 0.00110 11 4YY -0.00341 0.00245 -0.00006 -0.00178 -0.00020 12 4ZZ 0.00477 -0.00248 -0.00407 -0.00210 -0.00125 13 4XY -0.00018 -0.00027 -0.01428 0.00093 -0.00092 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 -0.03730 -0.00981 0.00288 0.05988 0.00102 17 2S 0.07952 0.01848 -0.00613 -0.13129 -0.00198 18 2PX -0.00098 -0.00578 0.31012 -0.01431 -0.08543 19 2PY -0.27124 0.07951 0.00837 0.15998 0.00176 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.10785 0.04907 -0.01250 -0.22495 -0.00487 22 3PX -0.00240 0.00917 0.09415 -0.00510 0.00033 23 3PY -0.02627 -0.05078 -0.00071 -0.00707 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00456 -0.01720 0.00008 -0.00074 0.00016 26 4YY -0.01205 0.01737 0.00067 0.01013 0.00018 27 4ZZ -0.00063 -0.00280 -0.00013 0.00213 0.00004 28 4XY -0.00013 -0.00027 -0.00539 0.00025 0.01268 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 0.00422 0.04294 0.00288 -0.01987 0.01997 32 2S -0.00982 -0.08466 -0.00681 0.04038 -0.04838 33 2PX -0.20101 -0.11326 -0.18282 0.15797 0.21671 34 2PY 0.02089 -0.18054 0.19810 -0.04431 0.20011 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00535 -0.14554 -0.00791 0.03429 -0.07713 37 3PX -0.06820 -0.01400 -0.06231 0.04002 0.07380 38 3PY -0.02008 -0.06846 0.08658 0.03137 0.07732 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00543 -0.00886 0.00003 -0.00381 0.01183 41 4YY -0.00860 0.00778 -0.00088 0.00364 -0.00427 42 4ZZ -0.00024 0.00397 -0.00037 -0.00183 0.00044 43 4XY -0.00163 -0.00667 -0.00536 0.01535 0.00582 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.04534 -0.05326 -0.00663 0.02031 0.01398 47 2S -0.09612 0.11395 0.01396 -0.04041 -0.03467 48 2PX -0.15615 -0.00353 -0.14968 -0.22753 0.14980 49 2PY 0.01571 0.07656 -0.20256 0.12597 -0.20572 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.11109 0.11143 0.03043 -0.03815 -0.03680 52 3PX -0.06618 -0.00037 -0.04728 -0.06890 0.06633 53 3PY 0.00502 0.01847 -0.05790 0.07301 -0.03572 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00029 0.00076 0.00259 -0.00178 0.01070 56 4YY -0.00043 -0.00624 -0.00354 -0.00121 -0.00526 57 4ZZ 0.00305 -0.00406 -0.00035 0.00178 0.00028 58 4XY 0.00130 -0.01015 0.00088 0.01332 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.03166 0.06705 -0.00135 -0.03761 -0.00079 62 2S 0.06651 -0.14076 0.00305 0.08262 0.00164 63 2PX -0.00128 -0.00266 0.25802 -0.01375 0.00165 64 2PY 0.04601 0.23173 0.01459 0.20788 -0.00055 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.03904 -0.16063 0.00391 0.10747 0.00261 67 3PX 0.00070 -0.00244 0.08218 -0.00529 0.04817 68 3PY 0.00827 0.09351 0.00472 0.06720 -0.00029 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00766 0.00921 -0.00022 -0.00732 -0.00021 71 4YY 0.00359 -0.00812 -0.00017 0.00010 0.00016 72 4ZZ -0.00291 0.00499 -0.00009 -0.00238 -0.00006 73 4XY -0.00003 -0.00013 0.00566 -0.00018 -0.00995 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.04472 -0.05382 0.00769 0.02001 -0.01268 77 2S -0.09461 0.11533 -0.01599 -0.04006 0.03191 78 2PX 0.15661 0.00682 -0.12400 0.23922 0.15459 79 2PY 0.01364 0.07330 0.21399 0.09962 0.20973 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.11154 0.11328 -0.03038 -0.03481 0.03473 82 3PX 0.06732 -0.00274 -0.03971 0.07225 0.06749 83 3PY 0.00171 0.01987 0.06583 0.06694 0.03835 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00019 0.00076 -0.00262 -0.00135 -0.01094 86 4YY -0.00058 -0.00630 0.00320 -0.00159 0.00554 87 4ZZ 0.00304 -0.00407 0.00042 0.00173 -0.00020 88 4XY -0.00124 0.01024 -0.00027 -0.01338 -0.00059 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00489 0.04324 -0.00327 -0.01916 -0.02156 92 2S -0.01123 -0.08632 0.00731 0.03894 0.05149 93 2PX 0.20319 0.12157 -0.19405 -0.14440 0.21117 94 2PY 0.02168 -0.17841 -0.20430 -0.01897 -0.20085 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00684 -0.13416 0.00692 0.02977 0.08234 97 3PX 0.06713 0.02410 -0.06385 -0.03505 0.07256 98 3PY -0.02386 -0.06004 -0.08202 0.04335 -0.07447 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00527 -0.00897 -0.00065 -0.00342 -0.01195 101 4YY -0.00841 0.00796 0.00134 0.00329 0.00421 102 4ZZ -0.00018 0.00390 0.00018 -0.00184 -0.00060 103 4XY 0.00168 0.00737 -0.00672 -0.01498 0.00542 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.08533 -0.15246 0.04771 0.09472 -0.15638 107 2S -0.04282 -0.10103 0.04309 0.06919 -0.13670 108 9 H 1S -0.10464 0.03150 -0.00805 -0.16861 -0.12648 109 2S -0.04165 0.00942 -0.00395 -0.11338 -0.09820 110 10 H 1S 0.00681 -0.18010 -0.00668 -0.07640 0.00119 111 2S 0.00053 -0.09020 -0.00492 -0.06236 0.00065 112 11 H 1S -0.10556 0.03167 -0.00887 -0.17067 0.12133 113 2S -0.04200 0.01052 -0.00740 -0.11497 0.09471 114 12 H 1S -0.08382 -0.14717 -0.04191 0.09472 0.15974 115 2S -0.04146 -0.09844 -0.03848 0.06889 0.13827 116 13 H 1S 0.04410 -0.02565 -0.03466 -0.01519 -0.00788 117 2S 0.01953 -0.01900 -0.02519 -0.00701 -0.00037 118 14 H 1S 0.04629 -0.02433 0.06662 -0.02033 0.01307 119 2S 0.01860 -0.03189 0.04907 -0.00820 -0.00506 120 15 H 1S 0.04410 -0.02565 -0.03466 -0.01519 -0.00788 121 2S 0.01953 -0.01900 -0.02519 -0.00701 -0.00037 21 22 23 24 25 O O O O O Eigenvalues -- -0.52244 -0.52054 -0.50861 -0.41557 -0.40964 1 1 N 1S 0.00000 0.01975 0.00016 0.00000 0.00000 2 2S 0.00000 -0.04585 -0.00079 0.00000 0.00000 3 2PX 0.00000 0.00570 0.01553 0.00000 0.00000 4 2PY 0.00000 0.11422 0.00404 0.00000 0.00000 5 2PZ -0.07066 0.00000 0.00000 0.05432 -0.01192 6 3S 0.00000 -0.13233 0.00049 0.00000 0.00000 7 3PX 0.00000 0.01244 0.01099 0.00000 0.00000 8 3PY 0.00000 0.09492 0.00433 0.00000 0.00000 9 3PZ -0.04356 0.00000 0.00000 0.01627 -0.02568 10 4XX 0.00000 0.00266 -0.00127 0.00000 0.00000 11 4YY 0.00000 0.00160 -0.00005 0.00000 0.00000 12 4ZZ 0.00000 0.00016 0.00127 0.00000 0.00000 13 4XY 0.00000 0.00008 0.00733 0.00000 0.00000 14 4XZ -0.00442 0.00000 0.00000 0.00491 0.00215 15 4YZ -0.01446 0.00000 0.00000 0.01909 -0.00190 16 2 C 1S 0.00000 -0.01959 -0.00033 0.00000 0.00000 17 2S 0.00000 0.04808 0.00095 0.00000 0.00000 18 2PX 0.00000 0.00529 -0.23125 0.00000 0.00000 19 2PY 0.00000 -0.04648 -0.00097 0.00000 0.00000 20 2PZ 0.28762 0.00000 0.00000 -0.34198 0.02687 21 3S 0.00000 0.01138 -0.00042 0.00000 0.00000 22 3PX 0.00000 -0.00569 -0.13543 0.00000 0.00000 23 3PY 0.00000 0.06241 0.00137 0.00000 0.00000 24 3PZ 0.18171 0.00000 0.00000 -0.24993 0.02256 25 4XX 0.00000 0.01053 0.00028 0.00000 0.00000 26 4YY 0.00000 -0.01754 -0.00049 0.00000 0.00000 27 4ZZ 0.00000 0.00072 0.00017 0.00000 0.00000 28 4XY 0.00000 0.00019 0.00694 0.00000 0.00000 29 4XZ -0.00030 0.00000 0.00000 0.00207 0.02198 30 4YZ -0.00849 0.00000 0.00000 0.00037 -0.00005 31 3 C 1S 0.00000 0.02086 -0.00148 0.00000 0.00000 32 2S 0.00000 -0.05280 -0.00523 0.00000 0.00000 33 2PX 0.00000 0.01800 0.18499 0.00000 0.00000 34 2PY 0.00000 0.23308 -0.00789 0.00000 0.00000 35 2PZ 0.23870 0.00000 0.00000 -0.09082 0.32208 36 3S 0.00000 -0.04040 0.05178 0.00000 0.00000 37 3PX 0.00000 -0.03547 0.02987 0.00000 0.00000 38 3PY 0.00000 0.10556 0.00854 0.00000 0.00000 39 3PZ 0.13575 0.00000 0.00000 -0.05634 0.23727 40 4XX 0.00000 0.00903 0.00581 0.00000 0.00000 41 4YY 0.00000 -0.00268 -0.00037 0.00000 0.00000 42 4ZZ 0.00000 0.00008 -0.00101 0.00000 0.00000 43 4XY 0.00000 0.00224 0.01927 0.00000 0.00000 44 4XZ -0.00989 0.00000 0.00000 0.00959 -0.00067 45 4YZ -0.00204 0.00000 0.00000 -0.01541 -0.00725 46 4 C 1S 0.00000 -0.01559 -0.00499 0.00000 0.00000 47 2S 0.00000 0.02843 0.01859 0.00000 0.00000 48 2PX 0.00000 -0.03339 -0.28473 0.00000 0.00000 49 2PY 0.00000 -0.24433 -0.01988 0.00000 0.00000 50 2PZ 0.19336 0.00000 0.00000 0.23055 0.26427 51 3S 0.00000 0.07681 0.00073 0.00000 0.00000 52 3PX 0.00000 -0.00903 -0.08899 0.00000 0.00000 53 3PY 0.00000 -0.06266 -0.01715 0.00000 0.00000 54 3PZ 0.10698 0.00000 0.00000 0.15964 0.17457 55 4XX 0.00000 0.01603 -0.00814 0.00000 0.00000 56 4YY 0.00000 -0.01487 0.00079 0.00000 0.00000 57 4ZZ 0.00000 -0.00158 0.00088 0.00000 0.00000 58 4XY 0.00000 -0.00401 0.01888 0.00000 0.00000 59 4XZ -0.00715 0.00000 0.00000 -0.01108 0.00129 60 4YZ 0.00626 0.00000 0.00000 -0.00886 0.01201 61 5 C 1S 0.00000 0.00132 -0.00020 0.00000 0.00000 62 2S 0.00000 0.00731 0.00072 0.00000 0.00000 63 2PX 0.00000 -0.00900 0.29836 0.00000 0.00000 64 2PY 0.00000 0.33464 0.00899 0.00000 0.00000 65 2PZ 0.17753 0.00000 0.00000 0.35074 -0.02780 66 3S 0.00000 -0.02345 0.00040 0.00000 0.00000 67 3PX 0.00000 -0.00139 0.10447 0.00000 0.00000 68 3PY 0.00000 0.10023 0.00248 0.00000 0.00000 69 3PZ 0.09998 0.00000 0.00000 0.23368 -0.01898 70 4XX 0.00000 0.01789 0.00049 0.00000 0.00000 71 4YY 0.00000 -0.02654 -0.00075 0.00000 0.00000 72 4ZZ 0.00000 0.00160 0.00003 0.00000 0.00000 73 4XY 0.00000 -0.00040 0.01391 0.00000 0.00000 74 4XZ -0.00002 0.00000 0.00000 0.00129 0.01729 75 4YZ 0.00895 0.00000 0.00000 0.00785 -0.00059 76 6 C 1S 0.00000 -0.01613 0.00457 0.00000 0.00000 77 2S 0.00000 0.02991 -0.01804 0.00000 0.00000 78 2PX 0.00000 0.05130 -0.28172 0.00000 0.00000 79 2PY 0.00000 -0.24420 0.00612 0.00000 0.00000 80 2PZ 0.19408 0.00000 0.00000 0.18908 -0.29585 81 3S 0.00000 0.07683 0.00341 0.00000 0.00000 82 3PX 0.00000 0.01838 -0.08815 0.00000 0.00000 83 3PY 0.00000 -0.06579 0.01439 0.00000 0.00000 84 3PZ 0.10698 0.00000 0.00000 0.13330 -0.19614 85 4XX 0.00000 0.01550 0.00899 0.00000 0.00000 86 4YY 0.00000 -0.01481 -0.00152 0.00000 0.00000 87 4ZZ 0.00000 -0.00155 -0.00095 0.00000 0.00000 88 4XY 0.00000 0.00303 0.01886 0.00000 0.00000 89 4XZ 0.00714 0.00000 0.00000 0.01114 -0.00044 90 4YZ 0.00633 0.00000 0.00000 -0.01053 -0.01034 91 7 C 1S 0.00000 0.02046 0.00173 0.00000 0.00000 92 2S 0.00000 -0.05156 0.00408 0.00000 0.00000 93 2PX 0.00000 -0.02385 0.18100 0.00000 0.00000 94 2PY 0.00000 0.23214 0.02248 0.00000 0.00000 95 2PZ 0.24089 0.00000 0.00000 -0.13983 -0.30103 96 3S 0.00000 -0.04631 -0.05171 0.00000 0.00000 97 3PX 0.00000 0.02900 0.02990 0.00000 0.00000 98 3PY 0.00000 0.09902 -0.00055 0.00000 0.00000 99 3PZ 0.13759 0.00000 0.00000 -0.09398 -0.22451 100 4XX 0.00000 0.00912 -0.00519 0.00000 0.00000 101 4YY 0.00000 -0.00275 0.00007 0.00000 0.00000 102 4ZZ 0.00000 0.00011 0.00099 0.00000 0.00000 103 4XY 0.00000 -0.00348 0.01902 0.00000 0.00000 104 4XZ 0.00981 0.00000 0.00000 -0.00954 0.00090 105 4YZ -0.00199 0.00000 0.00000 -0.01442 0.00953 106 8 H 1S 0.00000 0.07618 -0.12115 0.00000 0.00000 107 2S 0.00000 0.09044 -0.12989 0.00000 0.00000 108 9 H 1S 0.00000 0.07481 0.16651 0.00000 0.00000 109 2S 0.00000 0.06289 0.15604 0.00000 0.00000 110 10 H 1S 0.00000 -0.23067 -0.00612 0.00000 0.00000 111 2S 0.00000 -0.20300 -0.00574 0.00000 0.00000 112 11 H 1S 0.00000 0.08483 -0.16299 0.00000 0.00000 113 2S 0.00000 0.07129 -0.15284 0.00000 0.00000 114 12 H 1S 0.00000 0.07056 0.12704 0.00000 0.00000 115 2S 0.00000 0.08585 0.13526 0.00000 0.00000 116 13 H 1S -0.04967 0.01264 0.01145 0.05597 -0.00163 117 2S -0.03707 0.01866 0.01701 0.06119 0.01833 118 14 H 1S 0.00000 0.01527 -0.02383 0.00000 0.00000 119 2S 0.00000 0.03409 -0.03683 0.00000 0.00000 120 15 H 1S 0.04967 0.01264 0.01145 -0.05597 0.00163 121 2S 0.03707 0.01866 0.01701 -0.06119 -0.01833 26 27 28 29 30 V V V V V Eigenvalues -- -0.18250 -0.17426 -0.16960 -0.11729 -0.10102 1 1 N 1S 0.00000 -0.13354 0.00000 -0.01406 0.00000 2 2S 0.00000 0.25865 0.00000 0.02739 0.00000 3 2PX 0.00000 -0.00102 0.00000 0.41218 0.00000 4 2PY 0.00000 0.15084 0.00000 -0.06755 0.00000 5 2PZ 0.07800 0.00000 0.04119 0.00000 -0.43224 6 3S 0.00000 1.59036 0.00000 0.14935 0.00000 7 3PX 0.00000 -0.00660 0.00000 0.81170 0.00000 8 3PY 0.00000 0.26168 0.00000 -0.14693 0.00000 9 3PZ 0.20815 0.00000 0.10010 0.00000 -0.83840 10 4XX 0.00000 -0.02275 0.00000 0.01967 0.00000 11 4YY 0.00000 -0.01673 0.00000 -0.00997 0.00000 12 4ZZ 0.00000 -0.02337 0.00000 -0.01773 0.00000 13 4XY 0.00000 0.00042 0.00000 -0.01327 0.00000 14 4XZ -0.01141 0.00000 -0.00462 0.00000 0.01820 15 4YZ -0.02799 0.00000 0.00897 0.00000 0.00445 16 2 C 1S 0.00000 0.00895 0.00000 0.02379 0.00000 17 2S 0.00000 -0.00484 0.00000 -0.01582 0.00000 18 2PX 0.00000 0.00039 0.00000 0.02659 0.00000 19 2PY 0.00000 -0.09165 0.00000 -0.07555 0.00000 20 2PZ 0.35521 0.00000 -0.11601 0.00000 0.07085 21 3S 0.00000 0.08429 0.00000 -0.44117 0.00000 22 3PX 0.00000 0.03956 0.00000 0.09335 0.00000 23 3PY 0.00000 -0.19970 0.00000 -0.04052 0.00000 24 3PZ 0.41652 0.00000 -0.15102 0.00000 0.14898 25 4XX 0.00000 0.00401 0.00000 0.00099 0.00000 26 4YY 0.00000 0.01033 0.00000 0.00977 0.00000 27 4ZZ 0.00000 -0.00758 0.00000 -0.00396 0.00000 28 4XY 0.00000 -0.00105 0.00000 0.01812 0.00000 29 4XZ -0.00921 0.00000 -0.03077 0.00000 -0.00190 30 4YZ 0.01791 0.00000 -0.00445 0.00000 -0.00956 31 3 C 1S 0.00000 -0.01523 0.00000 0.01307 0.00000 32 2S 0.00000 0.05046 0.00000 -0.02064 0.00000 33 2PX 0.00000 0.00218 0.00000 0.02708 0.00000 34 2PY 0.00000 0.04471 0.00000 -0.02039 0.00000 35 2PZ -0.28756 0.00000 -0.22157 0.00000 -0.09128 36 3S 0.00000 0.01044 0.00000 -0.09911 0.00000 37 3PX 0.00000 0.15598 0.00000 -0.00334 0.00000 38 3PY 0.00000 -0.01694 0.00000 0.03007 0.00000 39 3PZ -0.37167 0.00000 -0.28828 0.00000 -0.06104 40 4XX 0.00000 0.00831 0.00000 0.00559 0.00000 41 4YY 0.00000 -0.00561 0.00000 0.00334 0.00000 42 4ZZ 0.00000 -0.00093 0.00000 -0.00237 0.00000 43 4XY 0.00000 0.00400 0.00000 0.00187 0.00000 44 4XZ -0.01492 0.00000 0.00538 0.00000 -0.00498 45 4YZ 0.00845 0.00000 -0.02489 0.00000 0.00845 46 4 C 1S 0.00000 0.00888 0.00000 -0.00065 0.00000 47 2S 0.00000 -0.02322 0.00000 -0.00048 0.00000 48 2PX 0.00000 -0.00321 0.00000 -0.00058 0.00000 49 2PY 0.00000 -0.04248 0.00000 0.01122 0.00000 50 2PZ -0.03252 0.00000 0.36770 0.00000 -0.06005 51 3S 0.00000 -0.03869 0.00000 0.02670 0.00000 52 3PX 0.00000 -0.07878 0.00000 0.01167 0.00000 53 3PY 0.00000 -0.03599 0.00000 0.04187 0.00000 54 3PZ -0.03098 0.00000 0.44510 0.00000 -0.09492 55 4XX 0.00000 0.00137 0.00000 0.00036 0.00000 56 4YY 0.00000 0.00059 0.00000 -0.00031 0.00000 57 4ZZ 0.00000 -0.00065 0.00000 -0.00082 0.00000 58 4XY 0.00000 -0.00086 0.00000 0.00006 0.00000 59 4XZ -0.01452 0.00000 0.00514 0.00000 -0.00796 60 4YZ -0.02263 0.00000 -0.00808 0.00000 -0.01034 61 5 C 1S 0.00000 -0.00381 0.00000 0.00963 0.00000 62 2S 0.00000 0.01096 0.00000 -0.02288 0.00000 63 2PX 0.00000 -0.00268 0.00000 0.02483 0.00000 64 2PY 0.00000 0.00763 0.00000 -0.00510 0.00000 65 2PZ 0.32542 0.00000 -0.10736 0.00000 0.15594 66 3S 0.00000 -0.05511 0.00000 -0.03290 0.00000 67 3PX 0.00000 -0.01275 0.00000 0.02378 0.00000 68 3PY 0.00000 -0.02652 0.00000 0.01933 0.00000 69 3PZ 0.36934 0.00000 -0.12606 0.00000 0.22198 70 4XX 0.00000 0.00131 0.00000 -0.00141 0.00000 71 4YY 0.00000 -0.00379 0.00000 0.00382 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 -0.00046 0.00000 73 4XY 0.00000 0.00002 0.00000 -0.00079 0.00000 74 4XZ 0.00759 0.00000 0.02853 0.00000 0.00558 75 4YZ -0.00673 0.00000 0.00246 0.00000 -0.00535 76 6 C 1S 0.00000 0.01002 0.00000 0.00492 0.00000 77 2S 0.00000 -0.02700 0.00000 -0.00880 0.00000 78 2PX 0.00000 0.00338 0.00000 0.01546 0.00000 79 2PY 0.00000 -0.04748 0.00000 0.00502 0.00000 80 2PZ -0.20896 0.00000 -0.27479 0.00000 -0.16449 81 3S 0.00000 -0.03429 0.00000 -0.06072 0.00000 82 3PX 0.00000 0.06359 0.00000 -0.02662 0.00000 83 3PY 0.00000 -0.01753 0.00000 -0.00014 0.00000 84 3PZ -0.24511 0.00000 -0.33765 0.00000 -0.21718 85 4XX 0.00000 0.00093 0.00000 0.00092 0.00000 86 4YY 0.00000 0.00107 0.00000 -0.00043 0.00000 87 4ZZ 0.00000 -0.00074 0.00000 -0.00005 0.00000 88 4XY 0.00000 0.00015 0.00000 0.00965 0.00000 89 4XZ 0.01461 0.00000 -0.00481 0.00000 0.00804 90 4YZ -0.01625 0.00000 0.02030 0.00000 -0.00093 91 7 C 1S 0.00000 -0.01754 0.00000 0.00536 0.00000 92 2S 0.00000 0.04830 0.00000 -0.00591 0.00000 93 2PX 0.00000 -0.01413 0.00000 0.14493 0.00000 94 2PY 0.00000 0.04735 0.00000 -0.01257 0.00000 95 2PZ -0.15170 0.00000 0.35107 0.00000 0.06668 96 3S 0.00000 0.06922 0.00000 -0.06613 0.00000 97 3PX 0.00000 -0.14513 0.00000 0.38557 0.00000 98 3PY 0.00000 0.03177 0.00000 -0.02315 0.00000 99 3PZ -0.17654 0.00000 0.45556 0.00000 0.06911 100 4XX 0.00000 0.00913 0.00000 0.00143 0.00000 101 4YY 0.00000 -0.00722 0.00000 0.00034 0.00000 102 4ZZ 0.00000 -0.00086 0.00000 0.00027 0.00000 103 4XY 0.00000 -0.00292 0.00000 -0.00567 0.00000 104 4XZ 0.01516 0.00000 -0.00489 0.00000 0.00495 105 4YZ 0.02062 0.00000 0.01458 0.00000 0.00943 106 8 H 1S 0.00000 0.02983 0.00000 0.00986 0.00000 107 2S 0.00000 -0.11748 0.00000 0.42585 0.00000 108 9 H 1S 0.00000 0.00675 0.00000 0.02946 0.00000 109 2S 0.00000 0.04959 0.00000 0.09803 0.00000 110 10 H 1S 0.00000 -0.01273 0.00000 0.01323 0.00000 111 2S 0.00000 -0.03267 0.00000 0.06834 0.00000 112 11 H 1S 0.00000 0.00891 0.00000 -0.00330 0.00000 113 2S 0.00000 0.05402 0.00000 0.00559 0.00000 114 12 H 1S 0.00000 0.03327 0.00000 0.01363 0.00000 115 2S 0.00000 -0.10623 0.00000 0.04577 0.00000 116 13 H 1S -0.09647 -0.10688 0.00373 -0.09193 0.14612 117 2S -0.35660 -0.78726 -0.08615 -0.63850 1.11588 118 14 H 1S 0.00000 -0.11073 0.00000 0.19407 0.00000 119 2S 0.00000 -0.78719 0.00000 1.27763 0.00000 120 15 H 1S 0.09647 -0.10688 -0.00373 -0.09193 -0.14612 121 2S 0.35660 -0.78726 0.08615 -0.63850 -1.11588 31 32 33 34 35 V V V V V Eigenvalues -- -0.07973 -0.01300 -0.00777 -0.00276 0.01553 1 1 N 1S 0.05027 0.00000 0.03604 -0.00168 0.01236 2 2S -0.10897 0.00000 -0.05852 -0.00474 0.00636 3 2PX 0.12082 0.00000 0.00610 0.06262 -0.02662 4 2PY 0.30034 0.00000 0.25181 -0.01129 0.13473 5 2PZ 0.00000 0.13816 0.00000 0.00000 0.00000 6 3S -0.51947 0.00000 -0.50660 0.03652 -0.30537 7 3PX 0.20053 0.00000 0.02698 0.18593 -0.02371 8 3PY 0.67058 0.00000 0.69584 -0.04287 0.43704 9 3PZ 0.00000 0.25893 0.00000 0.00000 0.00000 10 4XX -0.00817 0.00000 -0.00983 0.01254 -0.00738 11 4YY 0.04388 0.00000 0.04351 -0.00332 0.02639 12 4ZZ -0.01344 0.00000 -0.00806 -0.01305 0.00360 13 4XY -0.00522 0.00000 -0.00114 -0.00879 0.00202 14 4XZ 0.00000 -0.00186 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02242 0.00000 0.00000 0.00000 16 2 C 1S -0.08005 0.00000 -0.07817 0.00866 -0.09539 17 2S 0.14764 0.00000 0.12749 0.00724 0.20122 18 2PX 0.01106 0.00000 0.00184 0.01095 -0.00426 19 2PY 0.36001 0.00000 0.30734 -0.01529 0.01258 20 2PZ 0.00000 -0.28494 0.00000 0.00000 0.00000 21 3S 0.92960 0.00000 1.07165 -0.31095 0.94850 22 3PX 0.07700 0.00000 0.00090 0.14103 -0.06694 23 3PY 0.55712 0.00000 0.69336 0.02966 0.46468 24 3PZ 0.00000 -0.45492 0.00000 0.00000 0.00000 25 4XX 0.01999 0.00000 -0.00434 0.00241 -0.02794 26 4YY -0.02961 0.00000 -0.00580 0.00040 0.00476 27 4ZZ 0.00477 0.00000 0.00497 0.00026 0.00914 28 4XY 0.00546 0.00000 -0.00038 -0.00407 -0.00062 29 4XZ 0.00000 -0.00032 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01548 0.00000 0.00000 0.00000 31 3 C 1S -0.01755 0.00000 0.05212 0.05529 0.07259 32 2S 0.03278 0.00000 -0.11081 -0.07776 -0.14092 33 2PX 0.15924 0.00000 -0.00794 -0.23450 -0.03667 34 2PY 0.04431 0.00000 -0.03320 -0.10393 -0.13766 35 2PZ 0.00000 0.29701 0.00000 0.00000 0.00000 36 3S 0.27925 0.00000 -0.51347 -1.04980 -0.77345 37 3PX 0.37063 0.00000 -0.12680 -0.68666 -0.46682 38 3PY 0.10600 0.00000 -0.27584 -0.16803 -0.60199 39 3PZ 0.00000 0.47240 0.00000 0.00000 0.00000 40 4XX -0.02242 0.00000 -0.00516 0.00038 0.01664 41 4YY 0.01628 0.00000 0.01175 0.00470 -0.00393 42 4ZZ 0.00162 0.00000 -0.00086 0.00107 -0.00092 43 4XY -0.01954 0.00000 0.00093 0.00670 -0.01493 44 4XZ 0.00000 0.01289 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.01117 0.00000 0.00000 0.00000 46 4 C 1S -0.03541 0.00000 0.02681 -0.00396 -0.00959 47 2S 0.07449 0.00000 -0.02890 0.01872 0.04853 48 2PX 0.06327 0.00000 -0.12188 -0.12534 0.09075 49 2PY 0.02817 0.00000 0.16502 0.07538 -0.00381 50 2PZ 0.00000 -0.30997 0.00000 0.00000 0.00000 51 3S 0.36055 0.00000 -0.68592 -0.12443 -0.26784 52 3PX 0.10397 0.00000 -0.18706 -0.08617 0.61585 53 3PY -0.00775 0.00000 0.24763 0.31773 -0.02631 54 3PZ 0.00000 -0.50335 0.00000 0.00000 0.00000 55 4XX -0.00684 0.00000 0.01610 -0.00199 -0.00267 56 4YY -0.00057 0.00000 -0.01579 -0.00097 -0.00391 57 4ZZ 0.00111 0.00000 0.00172 0.00085 0.00386 58 4XY 0.01830 0.00000 -0.00708 -0.01310 0.00918 59 4XZ 0.00000 -0.01507 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00658 0.00000 0.00000 0.00000 61 5 C 1S -0.02436 0.00000 0.02711 -0.00157 -0.05708 62 2S 0.05492 0.00000 -0.05190 -0.00111 0.05554 63 2PX 0.00863 0.00000 -0.00853 -0.05843 -0.00009 64 2PY -0.02645 0.00000 0.22143 -0.04114 -0.14999 65 2PZ 0.00000 0.31549 0.00000 0.00000 0.00000 66 3S 0.22179 0.00000 -0.37101 0.10924 1.46784 67 3PX 0.00125 0.00000 0.00941 0.08040 -0.00923 68 3PY -0.08940 0.00000 0.56714 -0.07512 -0.05136 69 3PZ 0.00000 0.51142 0.00000 0.00000 0.00000 70 4XX 0.00558 0.00000 -0.01864 0.00317 0.00514 71 4YY -0.01101 0.00000 0.02361 -0.00261 -0.00408 72 4ZZ 0.00168 0.00000 -0.00079 -0.00025 -0.00516 73 4XY -0.00061 0.00000 0.00201 0.01530 -0.00075 74 4XZ 0.00000 -0.00079 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.01619 0.00000 0.00000 0.00000 76 6 C 1S -0.03332 0.00000 0.02640 -0.01907 -0.00653 77 2S 0.07205 0.00000 -0.03065 0.01966 0.04577 78 2PX -0.05311 0.00000 0.08743 -0.16976 -0.06894 79 2PY 0.02832 0.00000 0.14327 -0.09674 0.00848 80 2PZ 0.00000 -0.29771 0.00000 0.00000 0.00000 81 3S 0.32771 0.00000 -0.63976 0.50170 -0.36122 82 3PX -0.11779 0.00000 0.15302 -0.28053 -0.56828 83 3PY -0.00665 0.00000 0.16033 -0.32070 0.00893 84 3PZ 0.00000 -0.49222 0.00000 0.00000 0.00000 85 4XX -0.00680 0.00000 0.01577 -0.00509 -0.00232 86 4YY -0.00072 0.00000 -0.01505 0.00457 -0.00415 87 4ZZ 0.00147 0.00000 0.00159 -0.00125 0.00409 88 4XY -0.01488 0.00000 0.00347 -0.01425 -0.00839 89 4XZ 0.00000 0.01505 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00460 0.00000 0.00000 0.00000 91 7 C 1S -0.01901 0.00000 0.03767 -0.05564 0.08006 92 2S 0.03139 0.00000 -0.09166 0.07711 -0.15001 93 2PX -0.10190 0.00000 -0.04859 -0.19978 0.05340 94 2PY 0.04285 0.00000 -0.00878 0.09694 -0.15253 95 2PZ 0.00000 0.26889 0.00000 0.00000 0.00000 96 3S 0.32122 0.00000 -0.24775 1.08286 -0.95627 97 3PX -0.19967 0.00000 -0.03019 -0.42335 0.47319 98 3PY 0.11574 0.00000 -0.23842 0.32113 -0.68548 99 3PZ 0.00000 0.46157 0.00000 0.00000 0.00000 100 4XX -0.02365 0.00000 -0.00572 -0.00203 0.01682 101 4YY 0.01580 0.00000 0.01048 -0.00154 -0.00419 102 4ZZ 0.00211 0.00000 -0.00114 -0.00226 -0.00045 103 4XY 0.01847 0.00000 0.00097 0.01018 0.01389 104 4XZ 0.00000 -0.01297 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.01213 0.00000 0.00000 0.00000 106 8 H 1S -0.08603 0.00000 0.00559 -0.06277 0.05617 107 2S -0.59444 0.00000 0.19454 -1.22663 1.27070 108 9 H 1S -0.05318 0.00000 0.03624 -0.04996 -0.04280 109 2S -0.38137 0.00000 0.63944 -0.80964 -0.43756 110 10 H 1S -0.03096 0.00000 0.08708 -0.00807 -0.03062 111 2S -0.26980 0.00000 1.02351 -0.14919 -0.80807 112 11 H 1S -0.06399 0.00000 0.04592 0.02792 -0.04610 113 2S -0.42292 0.00000 0.77810 0.44383 -0.54764 114 12 H 1S -0.08589 0.00000 0.01969 0.04918 0.04908 115 2S -0.75700 0.00000 0.52160 1.35344 1.13022 116 13 H 1S -0.04723 -0.00371 -0.04678 -0.04744 -0.02469 117 2S -0.27169 -0.28478 -0.16301 -0.12842 -0.09452 118 14 H 1S 0.02264 0.00000 -0.03486 0.08445 -0.04596 119 2S 0.26888 0.00000 -0.09941 0.29223 -0.18307 120 15 H 1S -0.04723 0.00371 -0.04678 -0.04744 -0.02469 121 2S -0.27169 0.28478 -0.16301 -0.12842 -0.09452 36 37 38 39 40 V V V V V Eigenvalues -- 0.03202 0.04901 0.12103 0.13637 0.14973 1 1 N 1S -0.00042 -0.00565 0.00560 0.00057 0.00235 2 2S -0.00404 0.01710 0.02892 -0.00261 0.00318 3 2PX -0.06542 -0.04374 0.07244 0.08486 -0.13872 4 2PY 0.00280 0.07263 -0.18499 0.00402 0.04650 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01529 -0.03191 -0.19022 -0.01100 -0.07593 7 3PX -0.00295 -0.02119 -0.08923 -0.00839 -0.40229 8 3PY -0.00741 0.11605 -0.04399 0.01433 0.09301 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00940 0.00170 -0.01099 -0.00604 0.00609 11 4YY -0.00089 0.00014 0.00431 -0.00037 0.00569 12 4ZZ -0.01033 -0.00188 0.02413 0.00548 -0.00592 13 4XY -0.02817 0.00616 -0.01411 0.02656 -0.04770 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 0.00541 0.01584 -0.08573 0.00219 0.01046 17 2S -0.00006 0.03681 0.09628 -0.00423 -0.02726 18 2PX 0.12510 -0.02076 0.08391 0.09684 0.35819 19 2PY 0.00498 0.02068 -0.22196 0.00955 0.07381 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.18460 -1.18656 2.49615 -0.05258 -0.29906 22 3PX 0.17006 -0.16321 0.65372 0.23507 1.96762 23 3PY 0.04078 0.73015 -0.87889 0.05056 0.30459 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00127 -0.00434 -0.02872 0.00045 -0.00176 26 4YY -0.00054 -0.00791 0.02457 -0.00029 -0.00238 27 4ZZ 0.00053 0.00705 0.00211 -0.00022 0.00134 28 4XY 0.02719 -0.00336 0.00695 -0.03143 0.04295 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 0.07035 0.00783 0.02881 -0.03684 0.05863 32 2S -0.13145 -0.07604 -0.02607 0.07151 -0.07132 33 2PX -0.02508 -0.05815 0.20909 -0.15344 0.14704 34 2PY 0.02791 0.03638 -0.08180 -0.16227 -0.07899 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.00410 0.69304 -0.53398 0.62637 -1.74568 37 3PX -0.38867 -0.85557 1.29321 -0.51183 0.69221 38 3PY 0.35168 -0.03603 -1.31060 -1.32896 -0.36021 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00649 -0.00284 0.03558 0.01146 -0.01001 41 4YY 0.01741 0.01582 -0.02842 -0.01824 0.01545 42 4ZZ -0.00230 -0.00731 0.00055 0.00303 -0.00298 43 4XY -0.01254 0.00236 -0.01040 -0.01994 -0.02890 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.09692 -0.07543 0.03144 0.06622 0.01610 47 2S 0.14820 0.17220 -0.01036 -0.07401 -0.00485 48 2PX 0.15327 0.04003 0.03056 0.23021 -0.03180 49 2PY -0.01309 -0.07777 -0.15555 -0.11750 0.16146 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.71707 0.57587 -1.24456 -1.71792 -0.77836 52 3PX 0.55476 0.60381 0.27130 0.91872 -0.05269 53 3PY 0.03438 -0.64473 -0.68710 -0.79069 0.85494 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00276 -0.01474 0.00894 -0.00902 -0.00394 56 4YY -0.01399 -0.00622 -0.00728 0.02022 0.00503 57 4ZZ -0.00208 0.00576 0.00221 -0.00079 -0.00016 58 4XY 0.00046 -0.01378 0.01974 0.00692 0.03306 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00606 0.10945 -0.00046 0.00131 0.01664 62 2S -0.01216 -0.22694 0.00007 -0.00156 -0.02099 63 2PX -0.07990 0.00240 0.04034 0.15203 0.27843 64 2PY 0.00063 0.08700 0.22128 -0.01052 -0.07245 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.05454 -1.10223 -0.15157 -0.03199 -0.38950 67 3PX -0.40675 0.02177 0.11226 1.07000 1.28666 68 3PY 0.01634 0.87869 1.08417 -0.04560 -0.34288 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00083 0.02252 0.01680 -0.00010 0.00306 71 4YY 0.00040 0.00262 -0.01759 0.00033 0.00026 72 4ZZ -0.00014 -0.00523 -0.00123 0.00000 -0.00041 73 4XY 0.01212 -0.00171 0.00026 -0.04489 -0.00842 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.08581 -0.08528 0.02970 -0.06829 -0.03073 77 2S -0.13081 0.18958 -0.01917 0.07776 0.02184 78 2PX 0.14935 -0.03589 -0.03889 0.23707 0.04253 79 2PY 0.01385 -0.06362 -0.19756 0.12536 -0.15514 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.53212 0.69197 -0.93908 1.75750 1.11572 82 3PX 0.49677 -0.59934 -0.31061 0.97193 0.40623 83 3PY -0.02886 -0.59472 -0.86076 0.78951 -0.99391 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00496 -0.01330 0.00505 0.00771 -0.01072 86 4YY 0.01441 -0.00893 -0.00316 -0.01949 0.00734 87 4ZZ 0.00186 0.00573 0.00170 0.00097 0.00062 88 4XY 0.00243 0.01352 -0.00888 0.00818 0.04205 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.07062 0.02857 -0.00964 0.03553 -0.07001 92 2S 0.12401 -0.10278 0.00424 -0.06874 0.06810 93 2PX -0.00911 0.07030 -0.17760 -0.14035 0.21079 94 2PY -0.02227 0.02573 -0.06005 0.16355 0.03091 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.05568 0.24107 0.60727 -0.58889 2.05964 97 3PX -0.23782 0.82605 -0.83358 -0.44586 1.09442 98 3PY -0.23427 -0.13485 -0.80606 1.33785 0.37827 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00415 -0.00305 0.03429 -0.01372 -0.00361 101 4YY -0.01537 0.01785 -0.03044 0.02122 -0.01008 102 4ZZ 0.00113 -0.00704 0.00036 -0.00292 0.00382 103 4XY -0.01258 -0.00194 0.00297 -0.02128 -0.03767 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00532 0.04263 0.05020 0.01338 0.10697 107 2S -0.54653 0.73092 -0.52259 -0.83666 0.31440 108 9 H 1S 0.04498 -0.05793 -0.02937 0.05625 0.09429 109 2S 1.16851 -1.18161 -0.47439 0.82500 -0.37292 110 10 H 1S 0.00427 0.07018 -0.03448 -0.00009 -0.00774 111 2S 0.05342 1.44677 1.09625 -0.03985 -0.24081 112 11 H 1S -0.04909 -0.05271 -0.06104 -0.05426 -0.09333 113 2S -1.28008 -1.14697 -0.34085 -0.78934 0.60205 114 12 H 1S -0.00017 0.03264 0.04705 -0.01239 -0.09629 115 2S 0.60402 0.51871 -0.33616 0.87370 -0.01072 116 13 H 1S -0.04341 -0.00752 0.03318 0.02648 -0.03196 117 2S 0.01091 -0.05324 0.10587 -0.03569 0.12952 118 14 H 1S 0.07462 -0.03308 0.02371 -0.05420 0.04302 119 2S -0.02148 -0.21887 0.31621 0.05558 -0.39247 120 15 H 1S -0.04341 -0.00752 0.03318 0.02648 -0.03196 121 2S 0.01091 -0.05324 0.10587 -0.03569 0.12952 41 42 43 44 45 V V V V V Eigenvalues -- 0.15270 0.29602 0.35402 0.35621 0.36791 1 1 N 1S -0.02494 -0.00090 -0.00933 0.00000 0.00380 2 2S -0.02152 -0.00180 -0.11548 0.00000 0.11595 3 2PX -0.04273 -0.15469 0.02960 0.00000 0.00112 4 2PY -0.00031 -0.02131 0.07122 0.00000 -0.44825 5 2PZ 0.00000 0.00000 0.00000 0.05374 0.00000 6 3S 0.71659 0.04452 1.05704 0.00000 -0.30826 7 3PX -0.05629 0.54984 -0.08349 0.00000 0.11816 8 3PY -0.58111 -0.00449 -0.76932 0.00000 0.90307 9 3PZ 0.00000 0.00000 0.00000 -0.19948 0.00000 10 4XX 0.00908 0.04842 -0.01440 0.00000 -0.03690 11 4YY -0.04134 0.00726 -0.02716 0.00000 0.11597 12 4ZZ -0.01353 -0.05389 -0.01697 0.00000 -0.01200 13 4XY -0.00597 -0.05798 -0.01321 0.00000 0.01229 14 4XZ 0.00000 0.00000 0.00000 0.05904 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02778 0.00000 16 2 C 1S 0.01795 -0.00448 -0.08719 0.00000 0.03654 17 2S 0.00455 0.05675 0.12465 0.00000 -0.02870 18 2PX 0.05083 -0.35864 0.01167 0.00000 -0.08674 19 2PY -0.23635 -0.00338 -0.21177 0.00000 0.43218 20 2PZ 0.00000 0.00000 0.00000 0.59338 0.00000 21 3S -0.76323 -0.03185 2.44628 0.00000 0.45721 22 3PX 0.25112 -1.47996 0.37073 0.00000 -0.74230 23 3PY -0.89162 -0.11027 -2.77217 0.00000 -0.00600 24 3PZ 0.00000 0.00000 0.00000 -0.42200 0.00000 25 4XX 0.02475 -0.00086 -0.02667 0.00000 0.01362 26 4YY -0.03146 0.00914 -0.01551 0.00000 0.13063 27 4ZZ -0.00543 0.00270 0.01900 0.00000 -0.03754 28 4XY 0.00670 0.05600 0.00984 0.00000 -0.01034 29 4XZ 0.00000 0.00000 0.00000 0.00171 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03076 0.00000 31 3 C 1S 0.04579 -0.02349 0.10170 0.00000 -0.00720 32 2S -0.05281 -0.04515 -0.13006 0.00000 -0.01556 33 2PX 0.00818 0.11520 0.26906 0.00000 -0.08534 34 2PY 0.20760 -0.31694 0.05059 0.00000 0.33796 35 2PZ 0.00000 0.00000 0.00000 0.40761 0.00000 36 3S -1.34546 0.83626 -2.96301 0.00000 -0.15228 37 3PX 0.10115 -0.95375 2.07935 0.00000 -0.38885 38 3PY 0.99212 1.51226 1.17902 0.00000 0.35595 39 3PZ 0.00000 0.00000 0.00000 -0.30262 0.00000 40 4XX 0.00310 -0.03470 0.03008 0.00000 -0.00557 41 4YY 0.01070 0.01686 0.00705 0.00000 -0.01770 42 4ZZ -0.00532 -0.00160 -0.02820 0.00000 0.00606 43 4XY -0.02125 0.00286 0.02867 0.00000 0.05758 44 4XZ 0.00000 0.00000 0.00000 -0.02188 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 46 4 C 1S 0.00472 0.02704 -0.09576 0.00000 -0.00731 47 2S -0.01604 -0.05755 0.05725 0.00000 -0.14307 48 2PX 0.19807 0.18172 -0.11209 0.00000 0.16891 49 2PY 0.17896 0.22344 0.10838 0.00000 -0.03017 50 2PZ 0.00000 0.00000 0.00000 0.28190 0.00000 51 3S 0.07920 -0.18223 3.09983 0.00000 0.08409 52 3PX 1.21909 0.56067 -2.20634 0.00000 0.29604 53 3PY 1.33026 0.48254 0.93757 0.00000 0.81479 54 3PZ 0.00000 0.00000 0.00000 -0.16943 0.00000 55 4XX 0.03589 -0.03342 -0.00995 0.00000 0.01506 56 4YY -0.03442 0.05067 -0.00675 0.00000 -0.04996 57 4ZZ -0.00079 -0.00934 0.01115 0.00000 0.00149 58 4XY 0.01187 -0.00658 -0.01671 0.00000 -0.04510 59 4XZ 0.00000 0.00000 0.00000 -0.00397 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00701 0.00000 61 5 C 1S -0.08167 -0.00371 0.09304 0.00000 0.00309 62 2S 0.07785 0.01783 -0.13919 0.00000 -0.17306 63 2PX 0.04925 -0.09448 -0.06983 0.00000 0.10531 64 2PY 0.20124 0.03720 -0.27098 0.00000 -0.19860 65 2PZ 0.00000 0.00000 0.00000 0.26151 0.00000 66 3S 2.35963 0.02320 -2.82561 0.00000 0.22978 67 3PX 0.25737 1.50154 -0.26561 0.00000 0.70859 68 3PY 1.04072 0.05560 -2.25074 0.00000 0.18299 69 3PZ 0.00000 0.00000 0.00000 -0.18457 0.00000 70 4XX -0.03456 0.00537 -0.02028 0.00000 -0.04883 71 4YY 0.02171 -0.00714 0.02860 0.00000 0.03423 72 4ZZ 0.00092 0.00152 -0.01529 0.00000 -0.00672 73 4XY -0.00306 -0.05184 -0.00254 0.00000 -0.00318 74 4XZ 0.00000 0.00000 0.00000 0.00031 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00252 0.00000 76 6 C 1S -0.00801 -0.01151 -0.09373 0.00000 -0.01009 77 2S -0.00464 0.02196 0.04658 0.00000 -0.12252 78 2PX -0.18214 0.18853 0.10707 0.00000 -0.09934 79 2PY 0.12933 -0.27800 0.10242 0.00000 -0.12171 80 2PZ 0.00000 0.00000 0.00000 0.27837 0.00000 81 3S 0.48140 0.06193 3.10468 0.00000 0.06184 82 3PX -1.09675 0.47401 1.84632 0.00000 0.46414 83 3PY 1.04917 -0.56203 1.56500 0.00000 -0.51700 84 3PZ 0.00000 0.00000 0.00000 -0.14287 0.00000 85 4XX 0.03610 0.02981 -0.00064 0.00000 0.00616 86 4YY -0.03632 -0.03596 -0.01501 0.00000 -0.04220 87 4ZZ -0.00046 0.00296 0.00967 0.00000 0.00371 88 4XY 0.00077 -0.01766 0.00788 0.00000 0.05488 89 4XZ 0.00000 0.00000 0.00000 0.00471 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.01107 0.00000 91 7 C 1S 0.03067 0.01390 0.09916 0.00000 -0.00356 92 2S -0.03235 0.06131 -0.12168 0.00000 -0.01486 93 2PX 0.05094 0.06555 -0.20554 0.00000 -0.02433 94 2PY 0.23871 0.20614 0.15240 0.00000 0.18895 95 2PZ 0.00000 0.00000 0.00000 0.49842 0.00000 96 3S -0.88630 -0.70682 -2.94020 0.00000 -0.14544 97 3PX 0.12058 -1.05369 -1.82313 0.00000 -0.29184 98 3PY 1.09138 -1.47476 1.65748 0.00000 -0.89539 99 3PZ 0.00000 0.00000 0.00000 -0.41164 0.00000 100 4XX 0.00512 0.04284 0.03364 0.00000 0.00203 101 4YY 0.00686 -0.03362 0.00158 0.00000 -0.01671 102 4ZZ -0.00416 0.00234 -0.02610 0.00000 0.00231 103 4XY 0.00911 0.01419 -0.02377 0.00000 -0.05708 104 4XZ 0.00000 0.00000 0.00000 0.02435 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00372 0.00000 106 8 H 1S -0.02552 0.04810 0.22263 0.00000 0.18254 107 2S -0.19279 -0.03979 -1.15934 0.00000 -0.03137 108 9 H 1S 0.05709 -0.01037 -0.04932 0.00000 0.14205 109 2S -0.50184 0.05346 0.94753 0.00000 -0.14559 110 10 H 1S 0.11022 -0.02773 0.17182 0.00000 0.17383 111 2S 0.48511 0.07565 -1.05704 0.00000 -0.13601 112 11 H 1S 0.02498 -0.01022 -0.04642 0.00000 0.13599 113 2S -0.37392 -0.08058 0.94407 0.00000 -0.14538 114 12 H 1S -0.06703 -0.09358 0.24199 0.00000 0.14995 115 2S -0.25441 -0.06478 -1.14495 0.00000 -0.02282 116 13 H 1S 0.02358 -0.16830 0.05348 0.23276 -0.12738 117 2S 0.06166 -0.00479 0.10615 -0.05832 -0.01844 118 14 H 1S 0.06084 0.28678 0.10553 0.00000 -0.20149 119 2S -0.12003 0.07968 0.01906 0.00000 0.21215 120 15 H 1S 0.02358 -0.16830 0.05348 -0.23276 -0.12738 121 2S 0.06166 -0.00479 0.10615 0.05832 -0.01844 46 47 48 49 50 V V V V V Eigenvalues -- 0.37692 0.38679 0.41475 0.42189 0.42977 1 1 N 1S -0.00532 0.00160 0.00000 0.00166 0.00079 2 2S -0.02899 -0.04993 0.00000 -0.02108 0.03184 3 2PX -0.00331 0.07152 0.00000 0.06006 0.06094 4 2PY -0.00421 0.32452 0.00000 0.04344 0.01929 5 2PZ 0.00000 0.00000 -0.18451 0.00000 0.00000 6 3S 0.25377 0.01114 0.00000 -0.08648 -0.24185 7 3PX 0.39737 0.05538 0.00000 -0.05018 -0.07368 8 3PY -0.21702 -0.37708 0.00000 -0.00867 0.08167 9 3PZ 0.00000 0.00000 0.47610 0.00000 0.00000 10 4XX -0.00243 0.02195 0.00000 -0.04892 0.02306 11 4YY -0.01973 -0.03872 0.00000 -0.02493 -0.02817 12 4ZZ -0.00291 0.00785 0.00000 0.05949 0.01701 13 4XY 0.05400 0.01295 0.00000 0.05121 -0.00636 14 4XZ 0.00000 0.00000 -0.09926 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.04929 0.00000 0.00000 16 2 C 1S -0.01368 -0.03440 0.00000 -0.00260 0.01809 17 2S 0.23649 -0.46854 0.00000 -0.09399 -0.43888 18 2PX -0.35537 -0.16249 0.00000 0.29339 -0.05810 19 2PY -0.17825 -0.00223 0.00000 -0.05267 0.02667 20 2PZ 0.00000 0.00000 -0.37218 0.00000 0.00000 21 3S 0.32149 -0.33778 0.00000 0.07673 1.16454 22 3PX -2.22238 -0.65915 0.00000 -0.92541 0.03733 23 3PY -0.51234 0.15401 0.00000 0.25116 0.08117 24 3PZ 0.00000 0.00000 0.25494 0.00000 0.00000 25 4XX 0.04130 -0.14592 0.00000 -0.01046 0.02857 26 4YY 0.00127 -0.08757 0.00000 -0.02203 -0.04334 27 4ZZ -0.00377 0.05400 0.00000 0.00424 -0.01821 28 4XY -0.05527 -0.02001 0.00000 0.00302 -0.00094 29 4XZ 0.00000 0.00000 0.00181 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.04885 0.00000 0.00000 31 3 C 1S 0.00483 -0.02089 0.00000 0.05374 -0.02051 32 2S 0.14973 -0.41900 0.00000 -0.01410 -0.30628 33 2PX -0.26874 0.23342 0.00000 0.00556 -0.18061 34 2PY 0.27518 -0.11889 0.00000 0.33000 0.26262 35 2PZ 0.00000 0.00000 0.18990 0.00000 0.00000 36 3S -0.75207 0.91014 0.00000 0.09399 -0.01843 37 3PX -0.50130 -0.84246 0.00000 -0.41227 0.43998 38 3PY 2.08990 0.67307 0.00000 0.15993 -0.22377 39 3PZ 0.00000 0.00000 -0.14284 0.00000 0.00000 40 4XX -0.00055 -0.01928 0.00000 0.02721 -0.07556 41 4YY 0.00913 -0.07629 0.00000 0.09497 -0.06264 42 4ZZ 0.00535 0.01426 0.00000 -0.04462 0.04072 43 4XY -0.01364 0.01636 0.00000 -0.00126 -0.00430 44 4XZ 0.00000 0.00000 0.02362 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.01533 0.00000 0.00000 46 4 C 1S -0.01090 0.03756 0.00000 -0.04124 -0.03992 47 2S 0.09595 -0.32854 0.00000 0.11061 -0.20268 48 2PX -0.02785 0.22441 0.00000 0.10090 -0.26280 49 2PY 0.12375 -0.09645 0.00000 0.48380 -0.26060 50 2PZ 0.00000 0.00000 0.47307 0.00000 0.00000 51 3S 0.51912 -0.13128 0.00000 -0.48816 0.38592 52 3PX 0.87721 0.62089 0.00000 0.26233 0.17546 53 3PY 2.35569 0.53496 0.00000 0.12869 0.47269 54 3PZ 0.00000 0.00000 -0.42690 0.00000 0.00000 55 4XX 0.02235 0.00906 0.00000 -0.02356 -0.07205 56 4YY 0.00104 -0.01738 0.00000 -0.05701 -0.05128 57 4ZZ -0.00335 -0.01520 0.00000 0.03845 0.04210 58 4XY 0.04284 -0.01130 0.00000 -0.01874 0.00985 59 4XZ 0.00000 0.00000 -0.02570 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00575 0.00000 0.00000 61 5 C 1S 0.01911 -0.02710 0.00000 -0.00210 0.05316 62 2S 0.09943 -0.16114 0.00000 -0.03003 -0.32814 63 2PX 0.42973 0.16999 0.00000 -0.32982 0.03389 64 2PY 0.04768 -0.03341 0.00000 -0.00772 -0.19325 65 2PZ 0.00000 0.00000 0.50061 0.00000 0.00000 66 3S -0.70875 0.55105 0.00000 0.07061 0.26014 67 3PX 2.06207 0.64442 0.00000 1.34346 0.06224 68 3PY -0.54374 0.39962 0.00000 0.05558 -0.19049 69 3PZ 0.00000 0.00000 -0.37669 0.00000 0.00000 70 4XX 0.02997 -0.06097 0.00000 -0.00562 0.05647 71 4YY -0.00768 -0.00185 0.00000 -0.00308 -0.02155 72 4ZZ -0.00349 0.01580 0.00000 0.00228 -0.02997 73 4XY -0.00131 0.00035 0.00000 -0.01496 -0.00134 74 4XZ 0.00000 0.00000 0.00224 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.03219 0.00000 0.00000 76 6 C 1S -0.03031 0.02667 0.00000 0.04040 -0.04426 77 2S 0.20291 -0.27333 0.00000 -0.13850 -0.18564 78 2PX 0.19400 -0.17420 0.00000 0.08455 0.27777 79 2PY 0.02776 -0.07562 0.00000 -0.44422 -0.24222 80 2PZ 0.00000 0.00000 0.39658 0.00000 0.00000 81 3S 0.51025 -0.14830 0.00000 0.22615 0.36321 82 3PX 1.62000 0.22500 0.00000 0.19528 -0.08899 83 3PY -1.92412 -0.92494 0.00000 -0.34339 0.27782 84 3PZ 0.00000 0.00000 -0.42374 0.00000 0.00000 85 4XX -0.02566 -0.01103 0.00000 0.01739 -0.07584 86 4YY 0.03657 -0.00729 0.00000 0.04277 -0.05502 87 4ZZ 0.00871 -0.00814 0.00000 -0.03081 0.04578 88 4XY -0.00194 0.02680 0.00000 -0.02174 -0.00776 89 4XZ 0.00000 0.00000 0.01938 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00930 0.00000 0.00000 91 7 C 1S 0.03809 -0.00093 0.00000 -0.05330 -0.01395 92 2S 0.14600 -0.42384 0.00000 -0.07041 -0.30640 93 2PX -0.18760 -0.40882 0.00000 -0.01613 0.15470 94 2PY -0.28974 -0.30922 0.00000 -0.29190 0.26289 95 2PZ 0.00000 0.00000 -0.14394 0.00000 0.00000 96 3S -0.74275 0.95472 0.00000 0.26952 0.09828 97 3PX -1.51331 0.20148 0.00000 -0.23653 -0.48562 98 3PY -1.49170 -0.46676 0.00000 -0.45157 -0.35264 99 3PZ 0.00000 0.00000 0.25528 0.00000 0.00000 100 4XX 0.03077 -0.00321 0.00000 -0.03716 -0.06637 101 4YY 0.04866 -0.04975 0.00000 -0.08893 -0.05246 102 4ZZ -0.02385 -0.00313 0.00000 0.04672 0.03329 103 4XY 0.02379 -0.00784 0.00000 0.00210 0.01070 104 4XZ 0.00000 0.00000 -0.03618 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.00520 0.00000 0.00000 106 8 H 1S 0.07190 0.01938 0.00000 -0.25442 -0.26461 107 2S -0.21070 -0.05125 0.00000 0.03169 -0.05942 108 9 H 1S -0.08563 0.09195 0.00000 0.10965 -0.30126 109 2S 0.31577 -0.24810 0.00000 -0.05763 0.12871 110 10 H 1S -0.02850 -0.02028 0.00000 -0.01559 0.02023 111 2S -0.13872 0.08529 0.00000 0.00818 -0.14897 112 11 H 1S -0.07355 0.11135 0.00000 -0.13788 -0.28587 113 2S 0.26122 -0.27874 0.00000 0.01912 0.12552 114 12 H 1S -0.07806 -0.05354 0.00000 0.22840 -0.28826 115 2S -0.18377 -0.04698 0.00000 0.08341 -0.05679 116 13 H 1S 0.05063 -0.01040 -0.34693 0.15141 -0.00444 117 2S -0.12981 -0.02267 0.12219 -0.12387 -0.00016 118 14 H 1S -0.03969 0.05503 0.00000 -0.23893 0.04274 119 2S 0.34524 0.00121 0.00000 0.17887 -0.05953 120 15 H 1S 0.05063 -0.01040 0.34693 0.15141 -0.00444 121 2S -0.12981 -0.02267 -0.12219 -0.12387 -0.00016 51 52 53 54 55 V V V V V Eigenvalues -- 0.44196 0.46021 0.46165 0.49482 0.50153 1 1 N 1S 0.00000 0.00225 -0.00076 0.00000 0.00000 2 2S 0.00000 -0.04173 0.03679 0.00000 0.00000 3 2PX 0.00000 0.03889 -0.00034 0.00000 0.00000 4 2PY 0.00000 0.11337 -0.04388 0.00000 0.00000 5 2PZ 0.13606 0.00000 0.00000 0.17170 -0.19916 6 3S 0.00000 0.23927 -0.11089 0.00000 0.00000 7 3PX 0.00000 -0.09827 -0.11558 0.00000 0.00000 8 3PY 0.00000 -0.28708 0.09435 0.00000 0.00000 9 3PZ -0.14266 0.00000 0.00000 -0.34771 0.28309 10 4XX 0.00000 0.00236 0.00999 0.00000 0.00000 11 4YY 0.00000 0.00713 0.00635 0.00000 0.00000 12 4ZZ 0.00000 -0.01200 -0.00304 0.00000 0.00000 13 4XY 0.00000 0.00067 -0.00418 0.00000 0.00000 14 4XZ -0.00750 0.00000 0.00000 0.08245 0.03084 15 4YZ -0.02588 0.00000 0.00000 0.02774 0.04356 16 2 C 1S 0.00000 -0.00465 0.00440 0.00000 0.00000 17 2S 0.00000 -0.07862 0.06623 0.00000 0.00000 18 2PX 0.00000 -0.14921 -0.31124 0.00000 0.00000 19 2PY 0.00000 0.14766 -0.03955 0.00000 0.00000 20 2PZ -0.13649 0.00000 0.00000 0.17338 0.22062 21 3S 0.00000 -0.14610 0.03038 0.00000 0.00000 22 3PX 0.00000 0.43979 0.98918 0.00000 0.00000 23 3PY 0.00000 -0.48344 0.14780 0.00000 0.00000 24 3PZ 0.17006 0.00000 0.00000 -0.34771 -0.46901 25 4XX 0.00000 -0.02176 0.01761 0.00000 0.00000 26 4YY 0.00000 -0.02392 0.01441 0.00000 0.00000 27 4ZZ 0.00000 0.00883 -0.00647 0.00000 0.00000 28 4XY 0.00000 -0.00974 -0.01624 0.00000 0.00000 29 4XZ -0.03112 0.00000 0.00000 0.00214 0.00750 30 4YZ 0.01869 0.00000 0.00000 -0.00419 -0.01421 31 3 C 1S 0.00000 -0.02933 -0.01183 0.00000 0.00000 32 2S 0.00000 -0.07692 -0.34245 0.00000 0.00000 33 2PX 0.00000 -0.01094 -0.08546 0.00000 0.00000 34 2PY 0.00000 -0.01862 0.28725 0.00000 0.00000 35 2PZ -0.63489 0.00000 0.00000 -0.56632 0.11811 36 3S 0.00000 -0.26771 0.23236 0.00000 0.00000 37 3PX 0.00000 0.11538 0.40312 0.00000 0.00000 38 3PY 0.00000 -0.01117 -0.74293 0.00000 0.00000 39 3PZ 0.68405 0.00000 0.00000 0.86154 -0.24660 40 4XX 0.00000 -0.03279 -0.07797 0.00000 0.00000 41 4YY 0.00000 -0.05910 -0.03137 0.00000 0.00000 42 4ZZ 0.00000 0.03033 0.02570 0.00000 0.00000 43 4XY 0.00000 0.01859 -0.00372 0.00000 0.00000 44 4XZ 0.03584 0.00000 0.00000 0.00708 -0.00446 45 4YZ 0.02627 0.00000 0.00000 -0.00118 0.01326 46 4 C 1S 0.00000 -0.00759 -0.04604 0.00000 0.00000 47 2S 0.00000 0.18488 -0.42854 0.00000 0.00000 48 2PX 0.00000 -0.29433 0.02895 0.00000 0.00000 49 2PY 0.00000 -0.41040 0.04662 0.00000 0.00000 50 2PZ -0.29720 0.00000 0.00000 0.29019 -0.62434 51 3S 0.00000 -0.34235 0.19444 0.00000 0.00000 52 3PX 0.00000 0.36361 -0.13096 0.00000 0.00000 53 3PY 0.00000 0.56303 -0.37734 0.00000 0.00000 54 3PZ 0.23431 0.00000 0.00000 -0.37414 0.93349 55 4XX 0.00000 0.00086 -0.10776 0.00000 0.00000 56 4YY 0.00000 0.01575 -0.10191 0.00000 0.00000 57 4ZZ 0.00000 0.00166 0.06214 0.00000 0.00000 58 4XY 0.00000 -0.03896 0.00082 0.00000 0.00000 59 4XZ 0.01424 0.00000 0.00000 -0.03093 0.01452 60 4YZ -0.03323 0.00000 0.00000 -0.01373 -0.01374 61 5 C 1S 0.00000 0.05002 -0.02632 0.00000 0.00000 62 2S 0.00000 0.41191 -0.20966 0.00000 0.00000 63 2PX 0.00000 -0.27391 -0.53063 0.00000 0.00000 64 2PY 0.00000 -0.04981 0.02587 0.00000 0.00000 65 2PZ 0.13516 0.00000 0.00000 0.63065 0.31800 66 3S 0.00000 -0.12474 0.08040 0.00000 0.00000 67 3PX 0.00000 0.32315 0.46883 0.00000 0.00000 68 3PY 0.00000 0.21109 -0.09197 0.00000 0.00000 69 3PZ -0.12069 0.00000 0.00000 -0.83089 -0.44676 70 4XX 0.00000 0.10956 -0.05611 0.00000 0.00000 71 4YY 0.00000 0.11369 -0.05791 0.00000 0.00000 72 4ZZ 0.00000 -0.06931 0.03551 0.00000 0.00000 73 4XY 0.00000 0.01184 0.02447 0.00000 0.00000 74 4XZ -0.02254 0.00000 0.00000 0.01445 -0.02352 75 4YZ 0.01005 0.00000 0.00000 0.03299 0.01263 76 6 C 1S 0.00000 0.03615 0.03339 0.00000 0.00000 77 2S 0.00000 0.43891 0.10821 0.00000 0.00000 78 2PX 0.00000 0.20481 -0.22918 0.00000 0.00000 79 2PY 0.00000 -0.32087 0.32232 0.00000 0.00000 80 2PZ 0.48220 0.00000 0.00000 -0.35901 0.46930 81 3S 0.00000 -0.29827 0.13732 0.00000 0.00000 82 3PX 0.00000 -0.28257 0.17918 0.00000 0.00000 83 3PY 0.00000 0.59005 -0.20562 0.00000 0.00000 84 3PZ -0.41263 0.00000 0.00000 0.57259 -0.70529 85 4XX 0.00000 0.08652 0.06447 0.00000 0.00000 86 4YY 0.00000 0.09769 0.04522 0.00000 0.00000 87 4ZZ 0.00000 -0.05229 -0.03760 0.00000 0.00000 88 4XY 0.00000 0.02367 -0.02769 0.00000 0.00000 89 4XZ 0.02922 0.00000 0.00000 0.00719 0.02416 90 4YZ 0.03081 0.00000 0.00000 -0.02114 -0.00627 91 7 C 1S 0.00000 -0.01224 0.03109 0.00000 0.00000 92 2S 0.00000 0.23113 0.29544 0.00000 0.00000 93 2PX 0.00000 -0.06163 -0.02593 0.00000 0.00000 94 2PY 0.00000 -0.28805 -0.12626 0.00000 0.00000 95 2PZ 0.56386 0.00000 0.00000 -0.25314 -0.55008 96 3S 0.00000 -0.35689 0.02148 0.00000 0.00000 97 3PX 0.00000 0.19726 0.30547 0.00000 0.00000 98 3PY 0.00000 0.58856 0.47300 0.00000 0.00000 99 3PZ -0.62812 0.00000 0.00000 0.25406 0.95780 100 4XX 0.00000 0.03858 0.07419 0.00000 0.00000 101 4YY 0.00000 -0.01621 0.07169 0.00000 0.00000 102 4ZZ 0.00000 0.00122 -0.04137 0.00000 0.00000 103 4XY 0.00000 -0.01303 0.01046 0.00000 0.00000 104 4XZ 0.02084 0.00000 0.00000 -0.00265 -0.01012 105 4YZ -0.03383 0.00000 0.00000 0.01146 0.00186 106 8 H 1S 0.00000 0.08482 0.22826 0.00000 0.00000 107 2S 0.00000 -0.05867 0.01618 0.00000 0.00000 108 9 H 1S 0.00000 0.35540 0.16448 0.00000 0.00000 109 2S 0.00000 -0.01848 0.01509 0.00000 0.00000 110 10 H 1S 0.00000 0.41727 -0.21282 0.00000 0.00000 111 2S 0.00000 0.05061 -0.01746 0.00000 0.00000 112 11 H 1S 0.00000 0.07470 -0.37448 0.00000 0.00000 113 2S 0.00000 -0.03491 -0.01264 0.00000 0.00000 114 12 H 1S 0.00000 -0.10234 -0.20971 0.00000 0.00000 115 2S 0.00000 -0.05228 0.02827 0.00000 0.00000 116 13 H 1S -0.10884 0.00290 -0.02260 0.22052 0.19977 117 2S 0.11413 0.06578 0.02458 -0.09466 -0.29256 118 14 H 1S 0.00000 0.05667 0.02392 0.00000 0.00000 119 2S 0.00000 -0.05077 -0.04952 0.00000 0.00000 120 15 H 1S 0.10884 0.00290 -0.02260 -0.22052 -0.19977 121 2S -0.11413 0.06578 0.02458 0.09466 0.29256 56 57 58 59 60 V V V V V Eigenvalues -- 0.52130 0.55998 0.58693 0.59950 0.60172 1 1 N 1S -0.03239 0.00000 -0.00456 0.00000 0.01651 2 2S 0.43232 0.00000 -0.04313 0.00000 0.03127 3 2PX 0.03593 0.00000 -0.89494 0.00000 0.03712 4 2PY -0.32521 0.00000 -0.01840 0.00000 0.00103 5 2PZ 0.00000 -0.01680 0.00000 -0.07317 0.00000 6 3S -1.47451 0.00000 0.38920 0.00000 -1.14235 7 3PX 0.00510 0.00000 1.74152 0.00000 -0.79515 8 3PY 1.43268 0.00000 -0.15725 0.00000 0.63618 9 3PZ 0.00000 0.44823 0.00000 -0.33866 0.00000 10 4XX 0.04286 0.00000 -0.04223 0.00000 -0.16770 11 4YY 0.04746 0.00000 0.01648 0.00000 -0.07511 12 4ZZ 0.02834 0.00000 0.00954 0.00000 0.25262 13 4XY -0.00246 0.00000 0.08844 0.00000 -0.03399 14 4XZ 0.00000 -0.16216 0.00000 0.09484 0.00000 15 4YZ 0.00000 -0.06795 0.00000 0.01630 0.00000 16 2 C 1S -0.00768 0.00000 -0.00404 0.00000 -0.00880 17 2S -0.43639 0.00000 0.21816 0.00000 -0.41636 18 2PX 0.08023 0.00000 0.17856 0.00000 -0.33612 19 2PY -0.57771 0.00000 0.00983 0.00000 -0.19277 20 2PZ 0.00000 0.41105 0.00000 -0.63846 0.00000 21 3S 0.80368 0.00000 -0.69440 0.00000 0.58812 22 3PX -0.30556 0.00000 -1.52076 0.00000 2.21015 23 3PY 2.02263 0.00000 -0.46299 0.00000 2.29009 24 3PZ 0.00000 -0.73920 0.00000 1.62995 0.00000 25 4XX -0.10010 0.00000 -0.00796 0.00000 -0.02112 26 4YY 0.04601 0.00000 0.02512 0.00000 -0.08042 27 4ZZ 0.01004 0.00000 0.01141 0.00000 0.01563 28 4XY 0.00858 0.00000 -0.02756 0.00000 0.01542 29 4XZ 0.00000 -0.00854 0.00000 0.00437 0.00000 30 4YZ 0.00000 0.04696 0.00000 -0.04662 0.00000 31 3 C 1S 0.00750 0.00000 0.00090 0.00000 -0.00954 32 2S -0.17536 0.00000 -0.14130 0.00000 -0.11537 33 2PX 0.22826 0.00000 0.07340 0.00000 0.11769 34 2PY -0.06461 0.00000 -0.20212 0.00000 0.07604 35 2PZ 0.00000 0.11260 0.00000 0.35574 0.00000 36 3S 0.59585 0.00000 0.53930 0.00000 0.48902 37 3PX -0.67657 0.00000 -0.18124 0.00000 -0.44747 38 3PY 0.05610 0.00000 1.24200 0.00000 -2.11415 39 3PZ 0.00000 -0.10900 0.00000 -1.15070 0.00000 40 4XX 0.00644 0.00000 0.02123 0.00000 -0.08092 41 4YY -0.02551 0.00000 -0.02983 0.00000 0.03123 42 4ZZ -0.00123 0.00000 -0.00659 0.00000 0.02785 43 4XY -0.02335 0.00000 -0.03085 0.00000 0.02251 44 4XZ 0.00000 0.02187 0.00000 -0.02620 0.00000 45 4YZ 0.00000 0.01756 0.00000 -0.00915 0.00000 46 4 C 1S -0.01664 0.00000 -0.00628 0.00000 0.01721 47 2S 0.14197 0.00000 -0.17554 0.00000 0.21262 48 2PX -0.06357 0.00000 -0.07109 0.00000 0.03779 49 2PY 0.01588 0.00000 -0.21019 0.00000 0.17711 50 2PZ 0.00000 -0.40115 0.00000 -0.31757 0.00000 51 3S -0.00354 0.00000 0.92482 0.00000 -1.86607 52 3PX -0.09195 0.00000 0.08633 0.00000 0.11838 53 3PY 0.13042 0.00000 0.71995 0.00000 -1.47689 54 3PZ 0.00000 0.74362 0.00000 0.96294 0.00000 55 4XX -0.00047 0.00000 -0.03497 0.00000 0.02955 56 4YY 0.00947 0.00000 0.00558 0.00000 0.00053 57 4ZZ 0.00739 0.00000 0.00049 0.00000 -0.00151 58 4XY 0.03859 0.00000 0.01124 0.00000 -0.01181 59 4XZ 0.00000 0.01896 0.00000 -0.01040 0.00000 60 4YZ 0.00000 -0.00546 0.00000 -0.00339 0.00000 61 5 C 1S 0.01243 0.00000 0.00884 0.00000 -0.00038 62 2S 0.18559 0.00000 -0.07114 0.00000 0.10558 63 2PX -0.04449 0.00000 -0.07643 0.00000 0.07740 64 2PY 0.07764 0.00000 0.01901 0.00000 -0.08716 65 2PZ 0.00000 0.35359 0.00000 0.41391 0.00000 66 3S -0.37638 0.00000 0.07711 0.00000 0.38201 67 3PX 0.01819 0.00000 0.15784 0.00000 -0.48438 68 3PY -0.34746 0.00000 -0.30117 0.00000 0.97128 69 3PZ 0.00000 -0.81698 0.00000 -1.03583 0.00000 70 4XX 0.02873 0.00000 0.00747 0.00000 -0.00362 71 4YY 0.01129 0.00000 -0.01255 0.00000 0.06319 72 4ZZ -0.00681 0.00000 -0.00350 0.00000 -0.01632 73 4XY 0.00502 0.00000 0.00816 0.00000 -0.02437 74 4XZ 0.00000 0.00120 0.00000 -0.00049 0.00000 75 4YZ 0.00000 -0.01107 0.00000 0.01602 0.00000 76 6 C 1S -0.01127 0.00000 -0.00228 0.00000 0.00540 77 2S 0.17543 0.00000 -0.05644 0.00000 0.20534 78 2PX 0.01963 0.00000 -0.01753 0.00000 0.14150 79 2PY 0.06144 0.00000 -0.01787 0.00000 0.14144 80 2PZ 0.00000 -0.45830 0.00000 -0.30631 0.00000 81 3S -0.12213 0.00000 0.34127 0.00000 -2.14383 82 3PX 0.15165 0.00000 0.14190 0.00000 -1.09998 83 3PY 0.09049 0.00000 0.20405 0.00000 -1.01427 84 3PZ 0.00000 0.83657 0.00000 0.94751 0.00000 85 4XX 0.01429 0.00000 -0.00134 0.00000 0.02704 86 4YY 0.01476 0.00000 0.00066 0.00000 -0.05990 87 4ZZ 0.00165 0.00000 -0.00073 0.00000 0.01978 88 4XY -0.03584 0.00000 -0.01594 0.00000 0.01560 89 4XZ 0.00000 -0.02068 0.00000 0.01080 0.00000 90 4YZ 0.00000 -0.00363 0.00000 -0.00477 0.00000 91 7 C 1S 0.01013 0.00000 -0.00297 0.00000 -0.00756 92 2S -0.16653 0.00000 0.07741 0.00000 0.12555 93 2PX -0.17310 0.00000 -0.20350 0.00000 -0.09082 94 2PY -0.06433 0.00000 0.04616 0.00000 0.44638 95 2PZ 0.00000 0.18173 0.00000 0.34207 0.00000 96 3S 0.26958 0.00000 -1.14223 0.00000 2.40080 97 3PX 0.51787 0.00000 -0.10543 0.00000 1.64943 98 3PY -0.11225 0.00000 -0.15350 0.00000 -1.50717 99 3PZ 0.00000 -0.20937 0.00000 -1.13644 0.00000 100 4XX -0.00537 0.00000 -0.00517 0.00000 0.05329 101 4YY -0.02107 0.00000 -0.01234 0.00000 0.06380 102 4ZZ -0.00047 0.00000 0.01999 0.00000 -0.01949 103 4XY 0.00381 0.00000 -0.00284 0.00000 0.02224 104 4XZ 0.00000 -0.01867 0.00000 0.02541 0.00000 105 4YZ 0.00000 0.01108 0.00000 -0.00499 0.00000 106 8 H 1S -0.06419 0.00000 -0.09986 0.00000 0.07169 107 2S 0.21790 0.00000 0.06589 0.00000 0.86192 108 9 H 1S -0.03110 0.00000 -0.01558 0.00000 0.06652 109 2S 0.24467 0.00000 0.10350 0.00000 -0.55423 110 10 H 1S 0.03545 0.00000 0.00639 0.00000 0.09899 111 2S -0.12926 0.00000 -0.14405 0.00000 0.29171 112 11 H 1S -0.07298 0.00000 -0.10016 0.00000 0.14668 113 2S 0.24743 0.00000 0.12003 0.00000 -0.28561 114 12 H 1S -0.10376 0.00000 -0.07654 0.00000 -0.10118 115 2S 0.21639 0.00000 -0.34411 0.00000 0.89284 116 13 H 1S -0.47733 -0.49763 0.17534 0.27891 0.38335 117 2S 0.08600 0.46084 -0.68757 -0.28724 -0.39988 118 14 H 1S -0.41433 0.00000 -0.39939 0.00000 -0.52703 119 2S -0.01610 0.00000 1.43001 0.00000 0.35170 120 15 H 1S -0.47733 0.49763 0.17534 -0.27891 0.38335 121 2S 0.08600 -0.46084 -0.68757 0.28724 -0.39988 61 62 63 64 65 V V V V V Eigenvalues -- 0.61187 0.63556 0.67643 0.68285 0.70335 1 1 N 1S 0.00000 0.03387 -0.00297 0.00264 -0.00809 2 2S 0.00000 -0.66165 -0.29413 -0.07961 -0.16125 3 2PX 0.00000 -0.06927 0.00724 0.08994 -0.04328 4 2PY 0.00000 -0.59929 -0.16074 -0.07097 -0.07680 5 2PZ -0.96014 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.54166 1.12433 0.16702 0.55305 7 3PX 0.00000 0.36391 -0.29937 -0.28915 0.05136 8 3PY 0.00000 1.72803 0.16089 0.19950 0.10581 9 3PZ 1.86682 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.01794 -0.11431 -0.00975 -0.04424 11 4YY 0.00000 -0.18032 -0.04236 -0.02260 -0.02369 12 4ZZ 0.00000 -0.10706 0.02562 -0.00085 -0.01831 13 4XY 0.00000 0.00951 0.00795 -0.04168 0.00713 14 4XZ 0.00454 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.05370 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.01410 -0.00738 -0.00536 -0.00748 17 2S 0.00000 -0.23970 -0.35575 -0.25406 -0.19014 18 2PX 0.00000 0.06008 -0.12223 0.02423 -0.00089 19 2PY 0.00000 -0.22193 0.06954 0.00856 -0.01705 20 2PZ 0.08424 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.16115 2.56388 1.30398 0.10476 22 3PX 0.00000 -0.58330 0.87731 0.26040 -0.01749 23 3PY 0.00000 2.52970 -1.82825 -0.34368 -0.40163 24 3PZ -0.56006 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.04956 -0.03031 -0.01299 -0.04234 26 4YY 0.00000 -0.01415 0.04213 -0.00041 0.02031 27 4ZZ 0.00000 0.02509 -0.02228 -0.00737 -0.00222 28 4XY 0.00000 -0.00484 0.02413 -0.05701 0.00229 29 4XZ -0.02543 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00536 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.01353 0.00452 0.03536 0.01426 32 2S 0.00000 -0.07947 -0.16364 -0.27230 -0.20900 33 2PX 0.00000 0.20558 -0.24824 -0.67815 -0.19251 34 2PY 0.00000 0.11604 -0.25815 -0.36422 -0.23138 35 2PZ -0.23750 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 1.47821 -1.92875 -0.71857 0.60661 37 3PX 0.00000 -1.57287 1.96736 2.56329 0.22614 38 3PY 0.00000 -0.78928 0.96444 1.41317 0.56188 39 3PZ 0.58150 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00138 -0.06968 0.03660 0.00840 41 4YY 0.00000 0.00344 -0.03735 -0.07106 0.00522 42 4ZZ 0.00000 0.00680 0.02549 -0.03533 -0.03319 43 4XY 0.00000 -0.02347 0.00580 0.05824 0.06691 44 4XZ 0.03689 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00217 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00344 -0.01016 -0.02667 0.01002 47 2S 0.00000 0.07012 0.06753 0.01700 0.00047 48 2PX 0.00000 -0.08625 0.34010 0.45328 -0.28292 49 2PY 0.00000 0.03564 -0.14714 -0.21757 0.11521 50 2PZ 0.08823 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -1.07006 1.87259 1.14155 -0.79633 52 3PX 0.00000 0.71343 -2.19557 -2.09948 1.64431 53 3PY 0.00000 -0.47016 0.93865 1.23787 -0.32504 54 3PZ -0.29317 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00372 0.02888 -0.02379 -0.06153 56 4YY 0.00000 -0.02135 0.04204 0.04407 0.03270 57 4ZZ 0.00000 0.00789 -0.01146 0.01258 0.00119 58 4XY 0.00000 0.00923 0.02981 0.00914 -0.02310 59 4XZ 0.00916 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00605 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00178 0.00662 0.00097 -0.04475 62 2S 0.00000 0.08417 0.16169 0.11243 0.17272 63 2PX 0.00000 -0.02993 0.05459 -0.03761 0.00247 64 2PY 0.00000 -0.00243 0.34132 0.09877 -0.79843 65 2PZ -0.05202 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.35800 -2.26942 -0.89078 1.28520 67 3PX 0.00000 0.19053 -0.34751 -0.02678 -0.02969 68 3PY 0.00000 0.43362 -2.40276 -0.66415 3.21425 69 3PZ 0.10722 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00601 -0.00752 -0.00274 0.09903 71 4YY 0.00000 0.03225 -0.04756 -0.00476 -0.10035 72 4ZZ 0.00000 -0.00947 0.02315 0.00714 0.04617 73 4XY 0.00000 0.01042 0.00426 -0.05406 -0.00129 74 4XZ -0.00480 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00907 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00478 -0.02423 0.01898 0.01073 77 2S 0.00000 0.09597 -0.01643 0.11740 0.00026 78 2PX 0.00000 -0.00022 -0.40743 0.19150 0.30075 79 2PY 0.00000 0.08930 -0.29120 0.17125 0.12904 80 2PZ -0.12564 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.90281 2.31802 -0.41337 -0.86641 82 3PX 0.00000 -0.25969 2.35121 -0.57497 -1.70168 83 3PY 0.00000 -0.63135 1.95159 -0.79494 -0.35023 84 3PZ 0.18387 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00888 0.00689 0.05448 -0.05592 86 4YY 0.00000 -0.00108 0.04092 -0.02174 0.02783 87 4ZZ 0.00000 0.00157 -0.00210 -0.01697 -0.00003 88 4XY 0.00000 -0.00837 -0.01729 0.00211 0.02935 89 4XZ -0.01197 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00498 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00695 0.02438 -0.02633 0.01621 92 2S 0.00000 -0.23353 -0.19516 0.10031 -0.19031 93 2PX 0.00000 -0.15915 0.59892 -0.32768 0.22520 94 2PY 0.00000 -0.02644 -0.35502 0.23969 -0.20215 95 2PZ 0.19489 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 1.10863 -1.42375 0.06416 0.60188 97 3PX 0.00000 1.04085 -2.52579 1.02957 -0.29179 98 3PY 0.00000 -0.79464 2.19642 -0.97588 0.47467 99 3PZ -0.16011 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.03175 0.02305 -0.06853 0.02073 101 4YY 0.00000 -0.01240 -0.07110 0.04645 0.00549 102 4ZZ 0.00000 0.00953 -0.01849 0.03586 -0.03907 103 4XY 0.00000 0.00951 -0.03055 0.03716 -0.07501 104 4XZ -0.00754 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.01558 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.08107 0.33834 -0.31568 0.27206 107 2S 0.00000 0.74694 -2.00849 1.23245 -0.77927 108 9 H 1S 0.00000 0.04966 -0.22814 0.19861 0.11869 109 2S 0.00000 -0.15239 1.53394 -0.65058 -0.89195 110 10 H 1S 0.00000 0.05100 0.02779 0.01183 -0.54425 111 2S 0.00000 0.10537 -0.92850 -0.23394 2.30761 112 11 H 1S 0.00000 0.02229 -0.10616 -0.26447 0.10256 113 2S 0.00000 -0.29968 1.15856 1.45868 -0.83654 114 12 H 1S 0.00000 -0.08488 0.00034 0.47019 0.22764 115 2S 0.00000 0.91269 -0.90353 -2.09442 -0.71026 116 13 H 1S 0.20354 0.29326 0.17876 0.01236 0.00619 117 2S -1.19834 -0.90081 -0.32523 0.00887 -0.16016 118 14 H 1S 0.00000 0.59809 -0.22643 0.07541 -0.11110 119 2S 0.00000 -1.02687 -0.00913 -0.33869 0.04980 120 15 H 1S -0.20354 0.29326 0.17876 0.01236 0.00619 121 2S 1.19834 -0.90081 -0.32523 0.00887 -0.16016 66 67 68 69 70 V V V V V Eigenvalues -- 0.72086 0.77720 0.78257 0.80454 0.80760 1 1 N 1S 0.00243 -0.01121 -0.00241 -0.00352 0.00374 2 2S 0.02927 -0.13344 0.05448 -0.25103 0.16778 3 2PX -0.01291 0.04747 -0.07907 0.25043 -0.23020 4 2PY -0.00315 -0.09735 0.05476 -0.12083 -0.04801 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.16971 0.62992 -0.17355 0.64734 -0.27970 7 3PX -0.00794 -0.16725 0.18559 -1.07140 -0.12604 8 3PY 0.08271 0.04457 -0.12513 0.38265 0.05734 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00577 -0.04428 0.00172 -0.12455 0.05929 11 4YY -0.00466 -0.00515 -0.01439 -0.00295 0.05292 12 4ZZ 0.01289 -0.01975 0.02653 0.01881 -0.03191 13 4XY -0.03947 0.00256 -0.01027 -0.04781 -0.01687 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 -0.00449 -0.00534 -0.01284 0.02325 -0.00253 17 2S -0.17189 0.12676 -0.28090 0.54080 -0.01568 18 2PX -0.00831 0.03552 -0.10136 -0.22742 -0.64390 19 2PY 0.00186 -0.08257 0.01420 -0.15366 0.03812 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.73964 -0.58738 1.35906 -2.74128 0.04959 22 3PX -0.08068 0.06740 -0.19106 1.96807 5.23569 23 3PY 0.00752 -0.38315 -0.38488 0.89775 -0.13740 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00512 -0.01158 -0.00083 -0.00588 -0.01218 26 4YY -0.01317 0.01239 -0.04262 0.09226 0.00827 27 4ZZ -0.00043 0.00379 0.00599 -0.02177 0.00657 28 4XY 0.01072 0.01046 -0.01783 -0.00521 -0.08639 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 0.00901 -0.00549 0.00957 0.01737 0.00825 32 2S -0.40781 -0.35042 0.39416 0.56462 0.08811 33 2PX -0.27939 -0.14673 -0.13694 0.14306 -0.35555 34 2PY -0.09864 -0.22969 -0.03505 -0.31425 0.34249 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.00637 0.69488 -1.65890 -2.71614 -0.76621 37 3PX 0.42739 0.24460 0.13172 -0.66131 2.69221 38 3PY -0.02504 0.57567 0.52942 1.11729 -3.62261 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01758 -0.01656 0.04426 0.08494 -0.04565 41 4YY -0.02413 -0.03946 0.02707 0.00216 0.07461 42 4ZZ -0.03838 -0.00724 -0.01974 -0.01151 -0.02215 43 4XY 0.08643 0.01620 0.05097 0.04025 0.05653 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.02851 -0.00227 0.01539 0.00388 0.01495 47 2S -0.29796 -0.70418 0.52779 0.11596 0.54190 48 2PX -0.47447 -0.37094 -0.29882 -0.15323 0.06467 49 2PY 0.25972 0.26087 -0.19623 -0.42136 0.35223 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.13709 2.15540 -2.14821 -0.39036 -1.66675 52 3PX 1.35732 0.44858 1.41135 1.20513 -1.48078 53 3PY -0.53990 -0.62353 1.96797 2.30190 -2.98616 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.06483 -0.00906 0.05805 -0.05290 0.09918 56 4YY -0.04576 -0.05859 0.05097 0.07069 0.00915 57 4ZZ -0.05318 -0.03201 -0.03146 0.00541 -0.02593 58 4XY -0.10581 -0.04615 -0.10009 -0.02965 -0.01522 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00013 0.00122 0.00571 -0.01892 0.00295 62 2S 0.09524 -0.68172 0.02577 -0.69474 0.11875 63 2PX -0.07377 0.17046 -0.59399 -0.23423 0.14239 64 2PY -0.00081 0.47198 0.17149 -0.07286 0.02972 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.41160 1.86256 -0.53130 2.93579 -0.33332 67 3PX 0.78186 -1.13909 4.03187 1.28198 -2.33956 68 3PY -0.03665 -0.76548 -0.32595 0.23331 -0.07063 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00159 -0.09663 -0.03642 0.00845 0.00417 71 4YY 0.00843 0.03893 0.05980 -0.13445 0.01662 72 4ZZ 0.00132 -0.03800 -0.02032 0.02744 -0.00372 73 4XY 0.04394 -0.02584 0.08646 0.03154 -0.00445 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.02722 0.00374 -0.00793 -0.01827 -0.01559 77 2S 0.43220 -0.33425 -0.61451 -0.56004 -0.53287 78 2PX -0.55414 0.48432 -0.13757 -0.01220 0.12157 79 2PY -0.19376 0.04699 0.53530 -0.26876 -0.21441 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.50229 0.78084 2.09058 2.07700 1.86801 82 3PX 1.79500 -1.33699 1.76781 -0.66876 -1.48401 83 3PY 0.19790 0.81041 -3.27711 1.18334 2.64645 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.04124 0.00606 0.01352 -0.12269 -0.08080 86 4YY 0.04690 -0.01819 -0.09600 -0.01079 -0.01558 87 4ZZ 0.05188 -0.03685 -0.00491 0.04139 0.01749 88 4XY -0.10187 0.08248 -0.03733 -0.06480 -0.02213 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00689 0.00054 -0.01235 -0.00444 -0.01207 92 2S 0.30742 0.07501 -0.75756 0.35418 -0.34053 93 2PX -0.13801 0.12170 0.22292 -0.34644 -0.35388 94 2PY 0.14111 -0.20449 0.11042 -0.15800 -0.34893 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.81075 -0.59067 2.57166 -0.04942 1.28317 97 3PX -0.12685 0.12116 -1.28878 2.20008 2.57390 98 3PY -0.37700 0.93635 -1.44889 1.70394 3.71499 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.04050 0.03363 -0.09428 0.07491 0.00675 101 4YY 0.02802 -0.01425 -0.02740 -0.01642 -0.08899 102 4ZZ 0.03761 -0.01745 0.00865 0.00951 0.03101 103 4XY 0.07361 -0.03386 0.01688 0.05381 0.05873 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.20809 0.12636 0.06698 -0.08761 -0.01270 107 2S 0.55654 -0.32306 -0.65096 0.86776 0.13277 108 9 H 1S -0.43611 0.30671 0.10397 -0.19274 -0.03943 109 2S 1.64036 -1.00688 -0.48384 0.04082 -0.18149 110 10 H 1S -0.00171 0.33204 0.15559 -0.12434 -0.00033 111 2S 0.03520 -1.19775 -0.35929 -0.06512 0.00029 112 11 H 1S 0.44780 0.30678 0.17671 -0.02251 0.07088 113 2S -1.48950 -1.14059 -0.14459 0.18801 0.00084 114 12 H 1S 0.27596 0.11501 0.10958 0.02314 -0.02893 115 2S -0.78251 -0.56774 -0.15464 0.28812 -0.28566 116 13 H 1S -0.01088 -0.00224 -0.01984 0.08258 -0.03615 117 2S 0.03347 -0.06145 -0.00885 -0.06049 0.07700 118 14 H 1S 0.04203 -0.10331 -0.03617 -0.17952 0.08280 119 2S -0.07966 -0.13303 0.32072 -0.72240 -0.02573 120 15 H 1S -0.01088 -0.00224 -0.01984 0.08258 -0.03615 121 2S 0.03347 -0.06145 -0.00885 -0.06049 0.07700 71 72 73 74 75 V V V V V Eigenvalues -- 0.90181 0.94278 0.94851 0.97874 1.00844 1 1 N 1S -0.00255 -0.01135 -0.00969 0.00398 0.00057 2 2S -0.18504 -0.23337 -0.24758 0.08495 -0.21386 3 2PX -0.22705 0.03455 -0.08148 -0.14816 -0.03437 4 2PY 0.16354 0.05823 0.08916 -0.01972 0.10370 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.72253 0.08491 -0.17121 -0.25405 -0.13655 7 3PX 0.71731 -0.26647 0.51731 -0.30035 0.16670 8 3PY 0.53772 0.21709 0.35993 0.11658 0.25740 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.03826 -0.06266 0.04556 -0.04152 -0.01500 11 4YY -0.15233 -0.05487 -0.09988 0.03163 -0.05325 12 4ZZ -0.00955 -0.01228 -0.08528 0.04444 -0.01582 13 4XY -0.00609 -0.03055 0.04499 -0.16754 0.00001 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 -0.03113 0.02784 0.00731 0.00498 0.00863 17 2S -0.97468 0.62796 0.12550 0.12530 -0.35753 18 2PX -0.05874 -0.16729 0.20697 -0.31487 0.02018 19 2PY -0.22794 -0.39082 -0.38567 -0.05328 0.03975 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 3.89921 -1.13711 0.82907 -0.38063 -1.03263 22 3PX 0.03960 0.99619 -1.36816 3.55110 -0.19712 23 3PY 1.20273 1.54526 1.50806 0.32428 1.49774 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01921 0.08158 0.08355 -0.00174 -0.06329 26 4YY -0.09801 0.04678 -0.00887 0.02326 0.00413 27 4ZZ -0.01726 -0.05881 -0.05163 -0.00639 0.01182 28 4XY -0.02733 -0.04241 0.04368 0.03979 0.00177 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 0.02410 0.00888 -0.03201 0.01694 0.00122 32 2S 0.90208 0.47975 -0.70074 0.21923 0.28138 33 2PX -0.18182 -0.22979 -0.11388 0.29108 0.01955 34 2PY 0.17755 -0.16296 0.11010 0.18842 0.05985 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.90079 -0.07951 3.59970 -3.14167 0.13975 37 3PX 0.46066 0.75214 0.34447 -0.34430 -1.77094 38 3PY -1.46465 -0.25121 -1.29976 -1.82504 -0.48240 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.09342 0.07858 -0.02747 0.06590 0.07553 41 4YY 0.06859 0.02445 -0.04336 -0.06497 -0.00070 42 4ZZ -0.03454 -0.04304 -0.00386 0.02455 -0.02202 43 4XY 0.05531 -0.04660 -0.05843 0.10317 0.04659 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00419 -0.02703 0.02304 -0.01018 -0.01619 47 2S 0.06265 -0.78747 0.43519 -0.55552 -0.57874 48 2PX 0.01426 0.00603 0.32086 0.29945 -0.01967 49 2PY -0.11927 0.04244 -0.09718 -0.20604 0.01537 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.85981 2.43300 -3.39528 -0.21961 1.09007 52 3PX 0.04861 -0.71151 -1.19524 -0.67045 1.19731 53 3PY -0.10246 -1.47627 -0.62670 0.88207 -0.55551 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.02869 -0.09021 0.07399 -0.01878 -0.05066 56 4YY 0.01974 -0.02029 -0.04828 -0.08258 -0.05598 57 4ZZ 0.00659 0.00939 0.02095 0.04137 0.02288 58 4XY -0.04026 0.02723 -0.08300 -0.05095 0.06891 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.03044 0.02080 0.00630 0.00213 0.02117 62 2S -0.91158 0.38463 -0.01202 0.04543 0.87097 63 2PX 0.09474 0.08800 -0.09740 0.05039 -0.00210 64 2PY -0.01818 -0.32940 -0.29219 -0.03740 0.18056 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.81164 -2.86391 -1.48533 -0.26266 -1.15728 67 3PX -0.89345 -1.32186 1.24193 0.76051 0.01177 68 3PY 0.32447 1.03182 0.95679 0.14634 0.54849 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.03843 -0.07365 -0.07782 -0.00765 0.05732 71 4YY -0.09291 0.10670 0.06059 0.00677 0.09492 72 4ZZ 0.01257 0.01787 0.01863 0.00647 -0.04390 73 4XY -0.01537 -0.01742 0.02737 -0.06269 0.00180 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02181 0.00849 -0.02447 0.00447 -0.01964 77 2S 0.51765 0.01869 -0.71626 0.38501 -0.66301 78 2PX -0.06122 -0.31850 0.01347 0.28252 0.04682 79 2PY -0.21491 -0.10870 -0.01220 0.17601 0.00672 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -2.76635 -1.95454 2.07751 0.62743 1.46615 82 3PX -0.21079 1.11629 0.48079 -0.61343 -1.32920 83 3PY 0.82041 -0.49922 -1.01503 -0.90380 -0.44761 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.02378 0.03608 -0.09744 -0.00504 -0.06519 86 4YY 0.03542 -0.07141 -0.00033 0.07054 -0.05009 87 4ZZ 0.00489 0.03178 0.00714 -0.02682 0.02306 88 4XY 0.08162 0.05187 -0.00665 -0.05864 -0.07507 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.01299 -0.03276 0.02425 -0.01965 0.00675 92 2S 0.30725 -0.73225 0.82775 -0.25808 0.38256 93 2PX 0.10863 0.02404 0.20685 0.29585 -0.04116 94 2PY 0.03793 0.00457 -0.11871 -0.27972 0.01620 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.98756 3.44559 -1.67172 3.51218 -0.45168 97 3PX -0.35355 0.15958 -0.87680 -0.15032 1.80334 98 3PY -1.04324 -0.69466 -0.60976 2.06788 -0.38797 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.03085 -0.01560 0.09939 -0.06037 0.08035 101 4YY 0.02462 -0.06616 0.04210 0.05419 0.00264 102 4ZZ -0.01738 0.00212 -0.04805 -0.02091 -0.02386 103 4XY -0.05481 0.07005 0.00791 0.11791 -0.05430 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.24209 -0.13606 0.02525 -0.46228 0.49676 107 2S 0.04179 -0.20140 0.02677 -0.83228 0.73406 108 9 H 1S 0.18882 0.26392 -0.15819 -0.21447 -0.49223 109 2S 0.44357 0.53212 -0.36104 -0.39901 -0.72687 110 10 H 1S -0.04450 0.40175 0.29872 0.05397 0.31323 111 2S -0.31280 0.75599 0.51694 0.10552 0.35984 112 11 H 1S 0.00530 -0.18444 0.36254 0.19785 -0.45297 113 2S 0.07131 -0.40313 0.70885 0.37938 -0.65154 114 12 H 1S 0.26094 -0.11137 -0.13355 0.43247 0.46594 115 2S 0.35780 -0.18788 -0.31527 0.81417 0.66910 116 13 H 1S -0.18480 -0.06464 -0.15547 0.03270 -0.07783 117 2S -0.25203 -0.08568 -0.15417 0.01473 -0.12506 118 14 H 1S 0.04728 -0.13793 0.01693 -0.06205 0.00138 119 2S 0.28945 -0.12423 -0.00952 -0.03491 -0.05604 120 15 H 1S -0.18480 -0.06464 -0.15547 0.03270 -0.07783 121 2S -0.25203 -0.08568 -0.15417 0.01473 -0.12506 76 77 78 79 80 V V V V V Eigenvalues -- 1.08289 1.14042 1.19404 1.26490 1.27189 1 1 N 1S 0.00000 0.00000 0.04515 -0.00093 0.00000 2 2S 0.00000 0.00000 0.89318 0.01973 0.00000 3 2PX 0.00000 0.00000 -0.00246 0.05334 0.00000 4 2PY 0.00000 0.00000 -0.21376 -0.01573 0.00000 5 2PZ -0.04042 -0.01078 0.00000 0.00000 -0.03554 6 3S 0.00000 0.00000 -1.72298 0.11951 0.00000 7 3PX 0.00000 0.00000 0.06996 -0.16090 0.00000 8 3PY 0.00000 0.00000 0.22335 -0.08550 0.00000 9 3PZ 0.08658 0.25909 0.00000 0.00000 0.05759 10 4XX 0.00000 0.00000 0.13142 -0.03781 0.00000 11 4YY 0.00000 0.00000 0.09517 -0.00344 0.00000 12 4ZZ 0.00000 0.00000 0.12947 0.04691 0.00000 13 4XY 0.00000 0.00000 0.03831 -0.01599 0.00000 14 4XZ 0.11005 -0.34229 0.00000 0.00000 0.04849 15 4YZ -0.11059 0.52202 0.00000 0.00000 -0.14139 16 2 C 1S 0.00000 0.00000 -0.05517 -0.00253 0.00000 17 2S 0.00000 0.00000 -0.67202 -0.00922 0.00000 18 2PX 0.00000 0.00000 0.01838 0.24316 0.00000 19 2PY 0.00000 0.00000 0.23471 0.04390 0.00000 20 2PZ 0.00563 -0.01957 0.00000 0.00000 0.05334 21 3S 0.00000 0.00000 3.97402 0.11380 0.00000 22 3PX 0.00000 0.00000 -0.38270 0.47207 0.00000 23 3PY 0.00000 0.00000 -1.93345 -0.39749 0.00000 24 3PZ -0.04073 -0.00356 0.00000 0.00000 -0.06503 25 4XX 0.00000 0.00000 -0.00980 -0.00390 0.00000 26 4YY 0.00000 0.00000 -0.10863 -0.00844 0.00000 27 4ZZ 0.00000 0.00000 0.10658 0.01120 0.00000 28 4XY 0.00000 0.00000 -0.00649 -0.07860 0.00000 29 4XZ 0.38843 0.03718 0.00000 0.00000 0.02389 30 4YZ 0.10957 -0.50337 0.00000 0.00000 0.04778 31 3 C 1S 0.00000 0.00000 0.02296 0.03271 0.00000 32 2S 0.00000 0.00000 0.47661 0.67529 0.00000 33 2PX 0.00000 0.00000 -0.02189 -0.26027 0.00000 34 2PY 0.00000 0.00000 -0.35827 -0.01403 0.00000 35 2PZ -0.00045 -0.05931 0.00000 0.00000 -0.04315 36 3S 0.00000 0.00000 -1.58998 -2.92601 0.00000 37 3PX 0.00000 0.00000 1.10891 3.01946 0.00000 38 3PY 0.00000 0.00000 0.87190 1.54726 0.00000 39 3PZ 0.00206 0.02785 0.00000 0.00000 -0.00670 40 4XX 0.00000 0.00000 -0.07942 0.02865 0.00000 41 4YY 0.00000 0.00000 0.07817 0.02196 0.00000 42 4ZZ 0.00000 0.00000 0.02357 -0.02312 0.00000 43 4XY 0.00000 0.00000 -0.02604 -0.05346 0.00000 44 4XZ -0.13491 -0.26182 0.00000 0.00000 -0.13590 45 4YZ 0.28958 0.07574 0.00000 0.00000 -0.35958 46 4 C 1S 0.00000 0.00000 0.00625 -0.02835 0.00000 47 2S 0.00000 0.00000 0.06016 -0.63888 0.00000 48 2PX 0.00000 0.00000 0.01544 0.28969 0.00000 49 2PY 0.00000 0.00000 0.13908 0.01580 0.00000 50 2PZ 0.00012 0.01588 0.00000 0.00000 -0.07874 51 3S 0.00000 0.00000 -0.42697 2.38234 0.00000 52 3PX 0.00000 0.00000 1.15433 -2.76564 0.00000 53 3PY 0.00000 0.00000 -0.59402 1.57923 0.00000 54 3PZ 0.00856 -0.01275 0.00000 0.00000 -0.04738 55 4XX 0.00000 0.00000 -0.09130 -0.04265 0.00000 56 4YY 0.00000 0.00000 0.06097 -0.00422 0.00000 57 4ZZ 0.00000 0.00000 0.03776 0.02198 0.00000 58 4XY 0.00000 0.00000 -0.00746 -0.07706 0.00000 59 4XZ -0.13190 -0.12724 0.00000 0.00000 -0.27279 60 4YZ -0.26764 -0.08957 0.00000 0.00000 0.37734 61 5 C 1S 0.00000 0.00000 -0.01983 -0.00181 0.00000 62 2S 0.00000 0.00000 -0.48976 -0.04282 0.00000 63 2PX 0.00000 0.00000 0.01134 -0.28471 0.00000 64 2PY 0.00000 0.00000 -0.30339 -0.01852 0.00000 65 2PZ -0.00320 0.00364 0.00000 0.00000 -0.03557 66 3S 0.00000 0.00000 1.27661 0.15057 0.00000 67 3PX 0.00000 0.00000 0.08970 0.04206 0.00000 68 3PY 0.00000 0.00000 3.03263 0.22800 0.00000 69 3PZ 0.01948 -0.06340 0.00000 0.00000 0.08285 70 4XX 0.00000 0.00000 -0.09651 -0.00490 0.00000 71 4YY 0.00000 0.00000 0.02646 0.00089 0.00000 72 4ZZ 0.00000 0.00000 0.05229 0.00258 0.00000 73 4XY 0.00000 0.00000 0.00834 -0.10032 0.00000 74 4XZ 0.29620 0.09581 0.00000 0.00000 -0.02462 75 4YZ -0.01373 0.07683 0.00000 0.00000 0.30199 76 6 C 1S 0.00000 0.00000 0.00381 0.02998 0.00000 77 2S 0.00000 0.00000 -0.01728 0.66944 0.00000 78 2PX 0.00000 0.00000 -0.08058 0.28994 0.00000 79 2PY 0.00000 0.00000 0.14479 0.02102 0.00000 80 2PZ -0.00636 0.00118 0.00000 0.00000 -0.08171 81 3S 0.00000 0.00000 -0.32455 -2.37660 0.00000 82 3PX 0.00000 0.00000 -0.58074 -2.95621 0.00000 83 3PY 0.00000 0.00000 -0.61255 -1.63053 0.00000 84 3PZ -0.02470 0.04494 0.00000 0.00000 -0.06226 85 4XX 0.00000 0.00000 -0.08672 0.03164 0.00000 86 4YY 0.00000 0.00000 0.05587 0.01790 0.00000 87 4ZZ 0.00000 0.00000 0.03604 -0.02215 0.00000 88 4XY 0.00000 0.00000 0.02904 -0.07663 0.00000 89 4XZ -0.16085 0.02798 0.00000 0.00000 0.29920 90 4YZ 0.27539 0.06781 0.00000 0.00000 0.35410 91 7 C 1S 0.00000 0.00000 0.02751 -0.02958 0.00000 92 2S 0.00000 0.00000 0.56056 -0.63008 0.00000 93 2PX 0.00000 0.00000 0.07927 -0.26520 0.00000 94 2PY 0.00000 0.00000 -0.30960 -0.04409 0.00000 95 2PZ 0.01668 -0.02489 0.00000 0.00000 -0.03650 96 3S 0.00000 0.00000 -2.14030 2.61391 0.00000 97 3PX 0.00000 0.00000 -1.75787 2.74190 0.00000 98 3PY 0.00000 0.00000 0.56790 -1.23294 0.00000 99 3PZ 0.03948 -0.07323 0.00000 0.00000 0.01029 100 4XX 0.00000 0.00000 -0.06414 -0.04655 0.00000 101 4YY 0.00000 0.00000 0.07740 -0.00532 0.00000 102 4ZZ 0.00000 0.00000 0.01938 0.02832 0.00000 103 4XY 0.00000 0.00000 0.01616 -0.04945 0.00000 104 4XZ -0.23677 0.21285 0.00000 0.00000 0.10531 105 4YZ -0.28972 -0.08103 0.00000 0.00000 -0.35216 106 8 H 1S 0.00000 0.00000 -0.14377 0.49547 0.00000 107 2S 0.00000 0.00000 -0.51890 0.87106 0.00000 108 9 H 1S 0.00000 0.00000 -0.20135 -0.58095 0.00000 109 2S 0.00000 0.00000 -0.25291 -1.03107 0.00000 110 10 H 1S 0.00000 0.00000 0.62009 0.04194 0.00000 111 2S 0.00000 0.00000 1.06966 0.07504 0.00000 112 11 H 1S 0.00000 0.00000 -0.29230 0.53547 0.00000 113 2S 0.00000 0.00000 -0.41962 0.96263 0.00000 114 12 H 1S 0.00000 0.00000 -0.11018 -0.55145 0.00000 115 2S 0.00000 0.00000 -0.35292 -0.99237 0.00000 116 13 H 1S 0.00715 -0.11253 0.24502 0.01636 0.00552 117 2S -0.07626 -0.04973 0.18222 0.02580 -0.00818 118 14 H 1S 0.00000 0.00000 0.24822 0.00032 0.00000 119 2S 0.00000 0.00000 0.25192 0.00023 0.00000 120 15 H 1S -0.00715 0.11253 0.24502 0.01636 -0.00552 121 2S 0.07626 0.04973 0.18222 0.02580 0.00818 81 82 83 84 85 V V V V V Eigenvalues -- 1.29966 1.32744 1.34405 1.38800 1.57067 1 1 N 1S 0.00000 0.00000 0.00000 -0.10827 -0.04561 2 2S 0.00000 0.00000 0.00000 -1.30128 0.02983 3 2PX 0.00000 0.00000 0.00000 0.03063 0.02142 4 2PY 0.00000 0.00000 0.00000 0.10343 -0.20672 5 2PZ -0.01214 -0.00830 -0.00308 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 5.33117 1.00984 7 3PX 0.00000 0.00000 0.00000 -0.23773 -0.17188 8 3PY 0.00000 0.00000 0.00000 -1.65691 -0.09949 9 3PZ 0.10221 0.03692 -0.00257 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.19604 0.17183 11 4YY 0.00000 0.00000 0.00000 -0.11604 -0.35643 12 4ZZ 0.00000 0.00000 0.00000 -0.21319 0.06642 13 4XY 0.00000 0.00000 0.00000 -0.05881 -0.01481 14 4XZ 0.01804 0.03075 0.00030 0.00000 0.00000 15 4YZ 0.05271 -0.06134 -0.00546 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00128 -0.02096 17 2S 0.00000 0.00000 0.00000 -0.30176 -0.08536 18 2PX 0.00000 0.00000 0.00000 -0.04844 -0.01142 19 2PY 0.00000 0.00000 0.00000 0.36936 0.25433 20 2PZ -0.00058 0.01817 -0.00058 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.05191 1.44010 22 3PX 0.00000 0.00000 0.00000 0.49728 0.28976 23 3PY 0.00000 0.00000 0.00000 -5.05085 -1.91018 24 3PZ -0.04335 -0.17734 0.00354 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.00330 0.44439 26 4YY 0.00000 0.00000 0.00000 0.08506 -0.44811 27 4ZZ 0.00000 0.00000 0.00000 -0.16389 -0.03877 28 4XY 0.00000 0.00000 0.00000 0.02637 0.02536 29 4XZ 0.45934 -0.01652 -0.04279 0.00000 0.00000 30 4YZ -0.05251 0.09665 0.00980 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00015 0.02011 32 2S 0.00000 0.00000 0.00000 0.02712 0.00721 33 2PX 0.00000 0.00000 0.00000 0.07373 0.05230 34 2PY 0.00000 0.00000 0.00000 -0.03087 -0.05305 35 2PZ -0.09286 0.05905 0.09151 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.82780 -2.37923 37 3PX 0.00000 0.00000 0.00000 1.46637 1.03514 38 3PY 0.00000 0.00000 0.00000 0.65921 0.76410 39 3PZ -0.07513 0.04939 -0.06172 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.06327 -0.11608 41 4YY 0.00000 0.00000 0.00000 0.09503 0.20060 42 4ZZ 0.00000 0.00000 0.00000 -0.18041 -0.18096 43 4XY 0.00000 0.00000 0.00000 0.06633 -0.22348 44 4XZ -0.35536 0.05095 0.30764 0.00000 0.00000 45 4YZ 0.04006 0.26781 0.29885 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.01509 -0.01689 47 2S 0.00000 0.00000 0.00000 0.37487 -0.56437 48 2PX 0.00000 0.00000 0.00000 0.00045 0.03810 49 2PY 0.00000 0.00000 0.00000 0.28113 -0.15152 50 2PZ 0.05306 -0.02656 0.11724 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -1.03102 2.75145 52 3PX 0.00000 0.00000 0.00000 1.25129 -1.37209 53 3PY 0.00000 0.00000 0.00000 -0.97149 1.02164 54 3PZ 0.10659 0.04589 -0.01927 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.06059 0.01570 56 4YY 0.00000 0.00000 0.00000 0.11363 0.15224 57 4ZZ 0.00000 0.00000 0.00000 -0.19547 -0.20543 58 4XY 0.00000 0.00000 0.00000 -0.02558 0.07863 59 4XZ 0.24336 -0.33821 0.40125 0.00000 0.00000 60 4YZ 0.12877 -0.22011 -0.25519 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.02346 0.02119 62 2S 0.00000 0.00000 0.00000 -0.45977 0.16239 63 2PX 0.00000 0.00000 0.00000 0.01535 0.01227 64 2PY 0.00000 0.00000 0.00000 -0.10053 -0.00474 65 2PZ -0.00435 -0.15262 -0.00254 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 2.08582 -2.22828 67 3PX 0.00000 0.00000 0.00000 -0.11159 -0.05661 68 3PY 0.00000 0.00000 0.00000 2.12735 -1.87021 69 3PZ -0.00901 -0.04923 -0.00004 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.02668 0.16889 71 4YY 0.00000 0.00000 0.00000 0.07528 0.01603 72 4ZZ 0.00000 0.00000 0.00000 -0.14373 -0.24813 73 4XY 0.00000 0.00000 0.00000 -0.00132 -0.01732 74 4XZ -0.44159 0.01948 -0.20774 0.00000 0.00000 75 4YZ 0.01119 0.60309 0.01031 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.01319 -0.01654 77 2S 0.00000 0.00000 0.00000 0.35047 -0.54627 78 2PX 0.00000 0.00000 0.00000 0.00602 -0.03786 79 2PY 0.00000 0.00000 0.00000 0.27744 -0.13198 80 2PZ -0.04512 -0.01777 -0.11855 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.80209 2.74710 82 3PX 0.00000 0.00000 0.00000 -1.30932 1.28778 83 3PY 0.00000 0.00000 0.00000 -0.67536 1.06452 84 3PZ -0.10034 0.05058 0.02065 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.05311 0.03694 86 4YY 0.00000 0.00000 0.00000 0.10778 0.12435 87 4ZZ 0.00000 0.00000 0.00000 -0.18557 -0.19982 88 4XY 0.00000 0.00000 0.00000 0.01180 -0.10424 89 4XZ 0.24938 0.30752 0.41177 0.00000 0.00000 90 4YZ -0.18951 -0.21879 0.25083 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 -0.00064 0.01787 92 2S 0.00000 0.00000 0.00000 0.03416 -0.01042 93 2PX 0.00000 0.00000 0.00000 -0.08662 -0.06462 94 2PY 0.00000 0.00000 0.00000 -0.06220 -0.07100 95 2PZ 0.09226 0.05257 -0.08879 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.52276 -2.03928 97 3PX 0.00000 0.00000 0.00000 -1.24682 -0.83723 98 3PY 0.00000 0.00000 0.00000 1.22677 0.99510 99 3PZ 0.10211 0.04614 0.05998 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.05344 -0.09701 101 4YY 0.00000 0.00000 0.00000 0.09335 0.17089 102 4ZZ 0.00000 0.00000 0.00000 -0.17665 -0.17273 103 4XY 0.00000 0.00000 0.00000 -0.03826 0.25296 104 4XZ -0.31845 -0.03124 0.29876 0.00000 0.00000 105 4YZ 0.02137 0.28252 -0.29232 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 -0.43061 0.13747 107 2S 0.00000 0.00000 0.00000 -0.55202 -0.32354 108 9 H 1S 0.00000 0.00000 0.00000 -0.28267 0.14991 109 2S 0.00000 0.00000 0.00000 -0.54330 0.31046 110 10 H 1S 0.00000 0.00000 0.00000 0.28091 -0.18910 111 2S 0.00000 0.00000 0.00000 0.51991 -0.50006 112 11 H 1S 0.00000 0.00000 0.00000 -0.30670 0.14907 113 2S 0.00000 0.00000 0.00000 -0.56428 0.32639 114 12 H 1S 0.00000 0.00000 0.00000 -0.36841 0.15185 115 2S 0.00000 0.00000 0.00000 -0.56447 -0.33978 116 13 H 1S -0.05017 0.00069 0.01078 -0.32223 -0.12066 117 2S -0.02231 0.00298 -0.01016 -0.05404 0.05103 118 14 H 1S 0.00000 0.00000 0.00000 -0.41874 -0.22255 119 2S 0.00000 0.00000 0.00000 -0.24297 -0.04797 120 15 H 1S 0.05017 -0.00069 -0.01078 -0.32223 -0.12066 121 2S 0.02231 -0.00298 0.01016 -0.05404 0.05103 86 87 88 89 90 V V V V V Eigenvalues -- 1.58344 1.62387 1.65997 1.66056 1.70947 1 1 N 1S 0.01294 -0.05630 -0.06647 0.00000 -0.02712 2 2S 0.07778 -0.44205 -0.60695 0.00000 -0.13251 3 2PX 0.09327 -0.05741 0.08885 0.00000 0.02401 4 2PY 0.01302 -0.06369 -0.05578 0.00000 -0.06643 5 2PZ 0.00000 0.00000 0.00000 0.11074 0.00000 6 3S -0.50711 2.25302 2.55174 0.00000 1.90647 7 3PX -0.70408 0.52998 -0.71984 0.00000 -0.11239 8 3PY 0.19594 -0.64081 -0.62137 0.00000 -0.63226 9 3PZ 0.00000 0.00000 0.00000 -0.60841 0.00000 10 4XX 0.11831 -0.18055 0.30243 0.00000 -0.06623 11 4YY 0.08922 -0.32685 -0.39376 0.00000 -0.04650 12 4ZZ -0.17043 0.34185 -0.09511 0.00000 0.01560 13 4XY 0.47638 -0.46192 0.46878 0.00000 0.08847 14 4XZ 0.00000 0.00000 0.00000 -0.31830 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.60352 0.00000 16 2 C 1S -0.00338 0.00895 0.01890 0.00000 -0.06251 17 2S -0.13707 0.37312 0.53171 0.00000 -0.69063 18 2PX -0.39761 0.00959 -0.16053 0.00000 -0.02474 19 2PY -0.06036 0.20945 0.21601 0.00000 0.11899 20 2PZ 0.00000 0.00000 0.00000 0.03696 0.00000 21 3S 0.23254 -0.65445 -2.15605 0.00000 7.55470 22 3PX 3.23509 -1.94189 2.76352 0.00000 0.43362 23 3PY 0.57259 -2.12909 -1.42025 0.00000 -5.82142 24 3PZ 0.00000 0.00000 0.00000 0.77730 0.00000 25 4XX 0.03893 -0.02996 0.01825 0.00000 -0.08676 26 4YY 0.05930 -0.23816 -0.28820 0.00000 -0.00817 27 4ZZ -0.11766 0.31294 0.30897 0.00000 0.19510 28 4XY -0.44358 -0.05360 -0.07697 0.00000 -0.02705 29 4XZ 0.00000 0.00000 0.00000 -0.01984 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.28661 0.00000 31 3 C 1S 0.01539 -0.00339 0.01437 0.00000 0.05529 32 2S -0.01602 0.14874 -0.05576 0.00000 1.00219 33 2PX 0.22750 -0.06632 0.10833 0.00000 -0.03133 34 2PY -0.17172 -0.11162 -0.02147 0.00000 -0.05440 35 2PZ 0.00000 0.00000 0.00000 0.04781 0.00000 36 3S -1.75543 0.46718 -1.07690 0.00000 -8.30528 37 3PX 0.47253 0.01365 0.34514 0.00000 4.79293 38 3PY -1.02930 1.47210 -0.96939 0.00000 2.81720 39 3PZ 0.00000 0.00000 0.00000 -0.36800 0.00000 40 4XX 0.27214 0.05624 -0.13221 0.00000 0.04068 41 4YY -0.14024 -0.25074 0.04363 0.00000 -0.00509 42 4ZZ -0.17600 0.25956 0.13020 0.00000 -0.13835 43 4XY -0.14578 -0.10836 0.04123 0.00000 0.15451 44 4XZ 0.00000 0.00000 0.00000 0.44968 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.06167 0.00000 46 4 C 1S -0.00585 0.00606 0.01453 0.00000 -0.06817 47 2S -0.17976 0.17464 0.23026 0.00000 -0.92723 48 2PX 0.12501 0.03068 -0.06137 0.00000 0.06839 49 2PY 0.08761 0.19642 -0.03951 0.00000 -0.09261 50 2PZ 0.00000 0.00000 0.00000 -0.02672 0.00000 51 3S -0.03412 0.51218 -1.15200 0.00000 8.30263 52 3PX -0.61417 0.17357 0.46765 0.00000 -4.45279 53 3PY -0.28582 0.08946 -0.47027 0.00000 2.70637 54 3PZ 0.00000 0.00000 0.00000 0.08764 0.00000 55 4XX 0.19703 0.15584 -0.13708 0.00000 0.13740 56 4YY -0.15459 -0.22885 0.04088 0.00000 -0.01498 57 4ZZ -0.05784 0.11921 0.14586 0.00000 -0.01284 58 4XY 0.13515 0.07365 -0.12094 0.00000 -0.25834 59 4XZ 0.00000 0.00000 0.00000 0.03227 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.13099 0.00000 61 5 C 1S -0.00151 0.00558 -0.00434 0.00000 0.05106 62 2S -0.03435 0.10426 -0.03585 0.00000 1.05891 63 2PX -0.19474 -0.10674 0.05486 0.00000 0.01403 64 2PY -0.00676 0.02111 0.02272 0.00000 0.07204 65 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 66 3S 0.07123 -0.30721 1.29249 0.00000 -7.81934 67 3PX -0.07080 0.28912 -0.42035 0.00000 -0.09080 68 3PY 0.00674 -0.15684 0.89918 0.00000 -5.51209 69 3PZ 0.00000 0.00000 0.00000 0.02127 0.00000 70 4XX 0.02979 -0.06778 -0.12342 0.00000 -0.16317 71 4YY 0.00868 -0.00708 0.00927 0.00000 0.25936 72 4ZZ -0.05522 0.11548 0.19393 0.00000 -0.17844 73 4XY 0.21942 0.25651 -0.15451 0.00000 -0.03625 74 4XZ 0.00000 0.00000 0.00000 -0.01488 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.16395 0.00000 76 6 C 1S 0.00331 -0.00027 0.02157 0.00000 -0.06646 77 2S 0.10507 -0.03762 0.44305 0.00000 -0.90321 78 2PX 0.10744 0.07652 0.04971 0.00000 -0.07673 79 2PY -0.11597 -0.12702 0.15612 0.00000 -0.05975 80 2PZ 0.00000 0.00000 0.00000 -0.03409 0.00000 81 3S -0.20876 0.64834 -1.06252 0.00000 8.33600 82 3PX -0.64651 0.35488 -1.29639 0.00000 4.32184 83 3PY 0.16240 0.39709 -0.19248 0.00000 2.78052 84 3PZ 0.00000 0.00000 0.00000 0.09113 0.00000 85 4XX -0.16486 -0.22405 0.04430 0.00000 0.17342 86 4YY 0.19606 0.15120 -0.19444 0.00000 -0.06884 87 4ZZ -0.05047 0.11326 0.19620 0.00000 0.00165 88 4XY 0.11169 0.13740 -0.01859 0.00000 0.22586 89 4XZ 0.00000 0.00000 0.00000 -0.02468 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.14233 0.00000 91 7 C 1S -0.02120 0.02325 -0.01340 0.00000 0.05143 92 2S -0.07087 0.09616 0.06718 0.00000 1.05691 93 2PX 0.19121 -0.01256 0.09142 0.00000 0.08064 94 2PY 0.20032 0.02026 -0.08581 0.00000 -0.07688 95 2PZ 0.00000 0.00000 0.00000 0.05155 0.00000 96 3S 2.19394 -2.23207 2.05095 0.00000 -7.88858 97 3PX 0.79575 -1.10667 0.98494 0.00000 -4.59566 98 3PY 0.61445 -0.06056 1.25994 0.00000 3.20358 99 3PZ 0.00000 0.00000 0.00000 -0.38537 0.00000 100 4XX -0.21088 -0.25401 -0.09771 0.00000 0.02573 101 4YY 0.18311 0.17455 -0.20482 0.00000 -0.04397 102 4ZZ 0.02584 0.10697 0.38039 0.00000 -0.07438 103 4XY -0.13820 -0.08046 0.06866 0.00000 -0.13025 104 4XZ 0.00000 0.00000 0.00000 -0.52410 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.08248 0.00000 106 8 H 1S -0.06382 0.04986 0.01576 0.00000 -0.54463 107 2S -0.00975 -0.20050 -0.01131 0.00000 -1.28533 108 9 H 1S -0.08053 0.05836 -0.14368 0.00000 0.11057 109 2S -0.14950 0.13853 -0.29672 0.00000 1.15090 110 10 H 1S -0.00658 -0.00870 0.05580 0.00000 -0.66582 111 2S -0.02162 0.01343 0.26019 0.00000 -1.24542 112 11 H 1S 0.08186 -0.07865 -0.04732 0.00000 0.12015 113 2S 0.10918 -0.03743 -0.10628 0.00000 1.18138 114 12 H 1S 0.07342 -0.07035 0.14707 0.00000 -0.53808 115 2S 0.17784 -0.30452 0.12232 0.00000 -1.26825 116 13 H 1S 0.07614 -0.29470 -0.28562 0.11742 -0.05196 117 2S 0.01730 -0.04453 0.06774 0.11278 0.06405 118 14 H 1S 0.00516 -0.13429 -0.40231 0.00000 0.00184 119 2S -0.11371 0.10277 -0.24924 0.00000 -0.05736 120 15 H 1S 0.07614 -0.29470 -0.28562 -0.11742 -0.05196 121 2S 0.01730 -0.04453 0.06774 -0.11278 0.06405 91 92 93 94 95 V V V V V Eigenvalues -- 1.75904 1.79386 1.84869 1.86316 1.92101 1 1 N 1S 0.02560 0.00857 0.00075 0.00253 -0.00194 2 2S 0.40253 0.08810 0.10135 -0.00222 -0.00226 3 2PX -0.00736 0.01105 -0.01338 -0.02247 0.01263 4 2PY -0.06432 0.00040 -0.01424 0.00053 -0.00306 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -2.09095 -0.43937 -0.56712 -0.07143 0.22003 7 3PX 0.00904 0.16059 0.16393 0.39954 -0.27203 8 3PY 0.81864 0.12826 0.22756 0.01880 -0.06144 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.09790 -0.08763 -0.06641 -0.32309 0.25468 11 4YY -0.01836 0.02919 -0.06846 0.04059 -0.05941 12 4ZZ 0.01354 0.08419 0.12078 0.29536 -0.20521 13 4XY -0.05869 0.00667 0.01351 -0.10042 -0.17896 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 0.02539 0.00410 0.00092 0.01623 -0.03931 17 2S 0.73957 0.06699 0.58855 0.06731 -0.52099 18 2PX 0.00819 0.24281 -0.01994 -0.05492 0.03665 19 2PY -0.19624 -0.04041 -0.25861 0.00614 0.19284 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -5.08353 -0.53259 -1.26730 -0.76505 1.45708 22 3PX -0.18741 -0.92837 -0.10012 -0.46027 0.17081 23 3PY 4.53863 0.67633 1.40139 0.37718 -0.97853 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.10116 -0.01149 -0.03892 -0.09492 0.39618 26 4YY -0.15308 0.00979 -0.01621 -0.00147 0.00957 27 4ZZ -0.04417 -0.00867 0.12203 0.07237 -0.45742 28 4XY 0.03082 -0.07848 -0.10207 -0.41119 -0.10206 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 -0.04342 -0.01417 -0.00615 0.00166 0.00197 32 2S -0.50864 -0.22958 -0.42867 -0.27815 -0.06761 33 2PX 0.05665 0.17054 0.08710 0.11524 0.22674 34 2PY -0.09451 -0.01535 0.25249 0.06490 -0.21041 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 5.04290 1.55490 1.56189 1.08180 -0.55335 37 3PX -3.30953 -0.46885 -0.68052 -0.72264 0.37757 38 3PY -1.56147 0.22829 -0.75828 0.20145 0.08562 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.02563 0.31136 -0.14798 0.27186 0.16844 41 4YY 0.03405 -0.04069 0.25905 -0.30302 -0.09362 42 4ZZ 0.03145 -0.23816 -0.13722 0.00801 -0.11753 43 4XY 0.05634 0.39679 0.32505 -0.11745 0.00755 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.02304 -0.00571 0.00807 -0.00307 0.01702 47 2S 0.48954 -0.03146 -0.02781 0.47179 0.44606 48 2PX -0.03447 0.13976 0.02517 -0.24592 -0.24679 49 2PY -0.17879 0.02797 -0.10500 0.13435 -0.01491 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -4.50469 0.08626 -1.00458 -0.80784 0.00560 52 3PX 3.00559 0.44000 0.51545 0.67725 0.08167 53 3PY -1.29372 -0.54421 -0.13652 -0.09021 -0.12277 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.24316 0.28257 -0.36638 -0.20213 -0.17686 56 4YY -0.07637 -0.01130 0.38122 0.12042 -0.17369 57 4ZZ -0.24066 -0.25366 -0.06813 0.13295 0.45414 58 4XY -0.27729 -0.38045 -0.20954 0.10098 -0.21609 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.04922 -0.00549 -0.01303 -0.00745 0.02789 62 2S -0.54392 -0.08176 0.29414 -0.29709 0.57990 63 2PX -0.02136 0.23288 0.02615 0.13117 0.11227 64 2PY -0.12324 -0.01589 0.27507 -0.13492 0.20715 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 5.19027 0.55838 0.44652 0.73580 -1.15499 67 3PX 0.09388 -0.60633 -0.03515 -0.13494 0.02153 68 3PY 2.67192 0.33424 0.42016 0.44847 -0.84254 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.28633 0.00268 0.16536 0.04223 -0.36852 71 4YY 0.57639 0.02810 -0.28471 0.09660 -0.02256 72 4ZZ -0.20954 -0.02814 0.18656 -0.17051 0.46850 73 4XY 0.02914 0.01532 -0.11773 -0.47988 -0.14757 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02117 0.01013 0.00896 -0.00101 0.00579 77 2S 0.48713 0.09901 -0.22621 -0.41746 -0.04072 78 2PX 0.03603 0.13240 -0.15280 -0.26872 0.08163 79 2PY -0.19216 -0.05795 -0.13118 -0.05042 -0.22007 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -4.51454 -1.14350 -0.73371 0.12770 0.28078 82 3PX -2.96404 -0.15301 -0.32752 0.17488 0.37649 83 3PY -1.40559 0.22610 -0.13384 -0.10667 -0.14624 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.23759 -0.25572 -0.20529 0.41259 -0.01680 86 4YY -0.03544 0.03025 0.28058 -0.21405 -0.06154 87 4ZZ -0.26953 0.17912 -0.15405 -0.27649 0.08637 88 4XY 0.32888 -0.36493 0.22651 -0.09062 0.09029 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.04277 0.00439 -0.00748 -0.00619 -0.01601 92 2S -0.58447 0.07604 -0.26120 0.31175 -0.22416 93 2PX -0.11398 0.17355 0.00010 0.23287 -0.15443 94 2PY -0.07135 0.03005 0.19314 -0.10559 -0.07747 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 4.98188 -0.29123 1.20699 -0.26768 -0.08074 97 3PX 3.25483 0.28974 0.43829 -0.12236 -0.13881 98 3PY -1.77878 -0.68934 -0.73490 -0.08902 -0.35544 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.02806 -0.30595 -0.24227 -0.19755 -0.01679 101 4YY 0.04575 0.06556 0.34330 0.15727 0.26523 102 4ZZ -0.04037 0.22137 -0.09729 0.12180 -0.30171 103 4XY -0.10250 0.38564 -0.35851 0.05857 0.12030 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.23563 0.53342 -0.08984 0.16180 0.04536 107 2S 0.88832 0.09851 0.17327 -0.03640 0.03606 108 9 H 1S -0.60935 0.44615 -0.10543 -0.16721 -0.01109 109 2S -0.70713 -0.02322 -0.07145 0.04016 0.06162 110 10 H 1S -0.35190 -0.00149 0.30291 -0.05919 -0.03189 111 2S 0.60955 0.07512 0.07943 0.11315 -0.22568 112 11 H 1S -0.57231 -0.52218 -0.01574 0.13259 0.01125 113 2S -0.71204 -0.12117 -0.11595 -0.16157 -0.05677 114 12 H 1S 0.27968 -0.47021 -0.10519 -0.02409 -0.13704 115 2S 0.86201 0.09081 0.22078 0.06811 -0.03407 116 13 H 1S 0.09846 0.00813 -0.06037 -0.11410 0.12969 117 2S -0.04238 -0.02790 -0.00877 -0.04899 -0.00447 118 14 H 1S 0.02650 0.09667 0.10536 0.26705 -0.28064 119 2S -0.00360 0.06213 0.04211 0.05562 0.05838 120 15 H 1S 0.09846 0.00813 -0.06037 -0.11410 0.12969 121 2S -0.04238 -0.02790 -0.00877 -0.04899 -0.00447 96 97 98 99 100 V V V V V Eigenvalues -- 1.93044 1.97292 1.97870 2.03103 2.07781 1 1 N 1S 0.00000 0.00000 0.00111 0.00000 -0.00721 2 2S 0.00000 0.00000 0.05060 0.00000 -0.06009 3 2PX 0.00000 0.00000 -0.04195 0.00000 -0.02858 4 2PY 0.00000 0.00000 -0.00162 0.00000 -0.01092 5 2PZ -0.02184 -0.02621 0.00000 -0.00628 0.00000 6 3S 0.00000 0.00000 -0.10586 0.00000 0.27968 7 3PX 0.00000 0.00000 0.70385 0.00000 0.47636 8 3PY 0.00000 0.00000 0.02029 0.00000 -0.04415 9 3PZ 0.60738 0.46922 0.00000 -0.20693 0.00000 10 4XX 0.00000 0.00000 -0.35588 0.00000 -0.66943 11 4YY 0.00000 0.00000 -0.01942 0.00000 -0.03439 12 4ZZ 0.00000 0.00000 0.36507 0.00000 0.68109 13 4XY 0.00000 0.00000 -0.12647 0.00000 0.62068 14 4XZ 0.66844 0.46677 0.00000 -0.34679 0.00000 15 4YZ 0.25518 0.08826 0.00000 -0.43743 0.00000 16 2 C 1S 0.00000 0.00000 -0.00841 0.00000 0.00693 17 2S 0.00000 0.00000 -0.16282 0.00000 0.02272 18 2PX 0.00000 0.00000 -0.12661 0.00000 0.11276 19 2PY 0.00000 0.00000 0.10301 0.00000 0.09964 20 2PZ 0.05079 0.03643 0.00000 -0.00776 0.00000 21 3S 0.00000 0.00000 -0.13459 0.00000 -0.91139 22 3PX 0.00000 0.00000 -1.91433 0.00000 1.20629 23 3PY 0.00000 0.00000 0.04315 0.00000 0.05833 24 3PZ -0.09653 -0.08588 0.00000 0.04008 0.00000 25 4XX 0.00000 0.00000 0.14976 0.00000 0.04040 26 4YY 0.00000 0.00000 0.00885 0.00000 -0.01092 27 4ZZ 0.00000 0.00000 -0.21578 0.00000 -0.09801 28 4XY 0.00000 0.00000 -0.04018 0.00000 0.06638 29 4XZ 0.36188 -0.16147 0.00000 -0.13957 0.00000 30 4YZ -0.30792 -0.31985 0.00000 -0.32547 0.00000 31 3 C 1S 0.00000 0.00000 -0.04018 0.00000 0.00527 32 2S 0.00000 0.00000 -0.67628 0.00000 0.09568 33 2PX 0.00000 0.00000 0.11687 0.00000 -0.02189 34 2PY 0.00000 0.00000 0.17294 0.00000 -0.12058 35 2PZ -0.03047 0.00735 0.00000 -0.01203 0.00000 36 3S 0.00000 0.00000 2.24485 0.00000 -0.05615 37 3PX 0.00000 0.00000 -1.21230 0.00000 0.17463 38 3PY 0.00000 0.00000 0.15726 0.00000 -0.88044 39 3PZ -0.21522 0.19555 0.00000 0.06227 0.00000 40 4XX 0.00000 0.00000 0.13667 0.00000 -0.13481 41 4YY 0.00000 0.00000 0.27853 0.00000 0.08369 42 4ZZ 0.00000 0.00000 -0.47583 0.00000 0.12014 43 4XY 0.00000 0.00000 -0.25069 0.00000 -0.01689 44 4XZ 0.48385 -0.08171 0.00000 0.02235 0.00000 45 4YZ 0.11555 -0.38844 0.00000 0.00637 0.00000 46 4 C 1S 0.00000 0.00000 -0.01823 0.00000 0.02248 47 2S 0.00000 0.00000 -0.18016 0.00000 0.18008 48 2PX 0.00000 0.00000 -0.07041 0.00000 -0.02901 49 2PY 0.00000 0.00000 -0.23004 0.00000 -0.04929 50 2PZ -0.01739 -0.03901 0.00000 0.01782 0.00000 51 3S 0.00000 0.00000 0.11607 0.00000 -1.00104 52 3PX 0.00000 0.00000 0.03182 0.00000 0.27216 53 3PY 0.00000 0.00000 -0.01901 0.00000 -0.54414 54 3PZ 0.11027 -0.29564 0.00000 -0.22108 0.00000 55 4XX 0.00000 0.00000 0.00731 0.00000 0.02074 56 4YY 0.00000 0.00000 0.25179 0.00000 -0.21531 57 4ZZ 0.00000 0.00000 -0.32371 0.00000 0.19646 58 4XY 0.00000 0.00000 0.14372 0.00000 -0.13064 59 4XZ -0.05564 0.46178 0.00000 0.33798 0.00000 60 4YZ 0.30776 -0.26443 0.00000 0.00549 0.00000 61 5 C 1S 0.00000 0.00000 0.01162 0.00000 0.00942 62 2S 0.00000 0.00000 0.17749 0.00000 0.07194 63 2PX 0.00000 0.00000 -0.24777 0.00000 0.14139 64 2PY 0.00000 0.00000 0.06517 0.00000 0.02249 65 2PZ 0.00433 0.00846 0.00000 0.03051 0.00000 66 3S 0.00000 0.00000 -0.04644 0.00000 0.15433 67 3PX 0.00000 0.00000 -0.09585 0.00000 -0.00168 68 3PY 0.00000 0.00000 -0.08262 0.00000 0.05200 69 3PZ 0.09704 0.13589 0.00000 0.37886 0.00000 70 4XX 0.00000 0.00000 -0.19575 0.00000 -0.15201 71 4YY 0.00000 0.00000 0.01743 0.00000 0.02429 72 4ZZ 0.00000 0.00000 0.21574 0.00000 0.15287 73 4XY 0.00000 0.00000 0.00911 0.00000 0.12345 74 4XZ -0.05726 0.32714 0.00000 -0.20173 0.00000 75 4YZ 0.18213 0.23553 0.00000 0.60480 0.00000 76 6 C 1S 0.00000 0.00000 0.03205 0.00000 -0.01533 77 2S 0.00000 0.00000 0.46283 0.00000 0.02968 78 2PX 0.00000 0.00000 0.11473 0.00000 0.12290 79 2PY 0.00000 0.00000 0.08418 0.00000 -0.07393 80 2PZ -0.00345 0.02296 0.00000 -0.03215 0.00000 81 3S 0.00000 0.00000 -0.92457 0.00000 0.30917 82 3PX 0.00000 0.00000 -0.40243 0.00000 -0.28646 83 3PY 0.00000 0.00000 -0.43731 0.00000 0.18564 84 3PZ -0.18366 0.14891 0.00000 -0.33227 0.00000 85 4XX 0.00000 0.00000 -0.04787 0.00000 -0.01230 86 4YY 0.00000 0.00000 -0.37080 0.00000 0.14749 87 4ZZ 0.00000 0.00000 0.50071 0.00000 -0.15097 88 4XY 0.00000 0.00000 0.24048 0.00000 -0.11407 89 4XZ -0.26577 0.15478 0.00000 -0.57341 0.00000 90 4YZ -0.20624 0.34383 0.00000 -0.04319 0.00000 91 7 C 1S 0.00000 0.00000 0.01923 0.00000 -0.02879 92 2S 0.00000 0.00000 0.31417 0.00000 -0.46614 93 2PX 0.00000 0.00000 -0.03078 0.00000 -0.08232 94 2PY 0.00000 0.00000 -0.30941 0.00000 0.04389 95 2PZ 0.01754 -0.02944 0.00000 -0.02865 0.00000 96 3S 0.00000 0.00000 -1.09633 0.00000 1.52003 97 3PX 0.00000 0.00000 -0.67538 0.00000 0.94856 98 3PY 0.00000 0.00000 -0.53263 0.00000 0.81423 99 3PZ 0.16541 -0.19958 0.00000 0.08270 0.00000 100 4XX 0.00000 0.00000 -0.00013 0.00000 0.26186 101 4YY 0.00000 0.00000 -0.16016 0.00000 0.03931 102 4ZZ 0.00000 0.00000 0.22530 0.00000 -0.32235 103 4XY 0.00000 0.00000 -0.10541 0.00000 0.16089 104 4XZ 0.17732 -0.34334 0.00000 -0.13506 0.00000 105 4YZ -0.16297 0.32213 0.00000 -0.26975 0.00000 106 8 H 1S 0.00000 0.00000 0.00292 0.00000 -0.13280 107 2S 0.00000 0.00000 -0.06842 0.00000 0.08294 108 9 H 1S 0.00000 0.00000 -0.05073 0.00000 -0.00721 109 2S 0.00000 0.00000 -0.14851 0.00000 -0.06186 110 10 H 1S 0.00000 0.00000 -0.01437 0.00000 -0.01005 111 2S 0.00000 0.00000 -0.03444 0.00000 0.00208 112 11 H 1S 0.00000 0.00000 0.00146 0.00000 -0.05586 113 2S 0.00000 0.00000 -0.00239 0.00000 -0.11837 114 12 H 1S 0.00000 0.00000 0.02758 0.00000 0.16567 115 2S 0.00000 0.00000 0.16203 0.00000 0.00279 116 13 H 1S -0.51464 -0.34223 -0.14499 0.31377 -0.41438 117 2S -0.01111 -0.04070 -0.03489 -0.05501 0.05267 118 14 H 1S 0.00000 0.00000 0.33159 0.00000 0.73321 119 2S 0.00000 0.00000 0.10707 0.00000 -0.16649 120 15 H 1S 0.51464 0.34223 -0.14499 -0.31377 -0.41438 121 2S 0.01111 0.04070 -0.03489 0.05501 0.05267 101 102 103 104 105 V V V V V Eigenvalues -- 2.11133 2.12071 2.16755 2.17423 2.38230 1 1 N 1S 0.00000 0.00000 0.00000 0.06285 -0.02093 2 2S 0.00000 0.00000 0.00000 0.74836 -0.06609 3 2PX 0.00000 0.00000 0.00000 -0.00101 -0.00187 4 2PY 0.00000 0.00000 0.00000 -0.06550 -0.03152 5 2PZ 0.00453 0.00937 0.00486 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -3.38663 0.44010 7 3PX 0.00000 0.00000 0.00000 -0.01166 0.12191 8 3PY 0.00000 0.00000 0.00000 1.95094 -0.26251 9 3PZ -0.00243 -0.27281 0.14603 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.44650 -0.11753 11 4YY 0.00000 0.00000 0.00000 -0.75812 0.17676 12 4ZZ 0.00000 0.00000 0.00000 0.42345 -0.14550 13 4XY 0.00000 0.00000 0.00000 -0.00092 -0.02959 14 4XZ 0.01852 -0.32981 0.29061 0.00000 0.00000 15 4YZ 0.00880 -0.04828 0.47229 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.01289 0.06019 17 2S 0.00000 0.00000 0.00000 0.53642 0.06220 18 2PX 0.00000 0.00000 0.00000 -0.00643 -0.06821 19 2PY 0.00000 0.00000 0.00000 0.28493 0.02856 20 2PZ -0.07467 -0.03411 -0.01123 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 -1.86731 -1.64950 22 3PX 0.00000 0.00000 0.00000 0.04420 -1.04542 23 3PY 0.00000 0.00000 0.00000 4.73180 0.22495 24 3PZ -0.00882 -0.00623 -0.30317 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.23962 -0.19817 26 4YY 0.00000 0.00000 0.00000 0.20194 -0.17818 27 4ZZ 0.00000 0.00000 0.00000 -0.12898 0.42677 28 4XY 0.00000 0.00000 0.00000 0.00044 0.27132 29 4XZ -0.07601 0.59391 -0.16811 0.00000 0.00000 30 4YZ 0.08144 0.23758 0.65405 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 -0.04252 -0.07729 32 2S 0.00000 0.00000 0.00000 -0.31188 -0.31541 33 2PX 0.00000 0.00000 0.00000 -0.04431 -0.12534 34 2PY 0.00000 0.00000 0.00000 0.02730 0.04971 35 2PZ -0.03712 -0.06627 0.04976 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 3.34579 2.72734 37 3PX 0.00000 0.00000 0.00000 -1.90077 -1.13057 38 3PY 0.00000 0.00000 0.00000 -1.19697 -0.27105 39 3PZ -0.11240 0.02002 0.28229 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.51619 0.34820 41 4YY 0.00000 0.00000 0.00000 -0.16221 0.24799 42 4ZZ 0.00000 0.00000 0.00000 -0.28884 -0.60019 43 4XY 0.00000 0.00000 0.00000 0.25456 0.06703 44 4XZ -0.14740 0.11395 -0.48678 0.00000 0.00000 45 4YZ 0.60651 -0.17816 -0.08368 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00218 0.02597 47 2S 0.00000 0.00000 0.00000 0.11263 0.13451 48 2PX 0.00000 0.00000 0.00000 0.04840 -0.09388 49 2PY 0.00000 0.00000 0.00000 0.03927 -0.19050 50 2PZ 0.05043 -0.06010 0.00524 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -1.97414 -0.78692 52 3PX 0.00000 0.00000 0.00000 0.64460 0.17424 53 3PY 0.00000 0.00000 0.00000 -0.89055 -0.52730 54 3PZ 0.12227 -0.18253 -0.21111 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.17946 -0.02093 56 4YY 0.00000 0.00000 0.00000 -0.17157 -0.21533 57 4ZZ 0.00000 0.00000 0.00000 -0.04860 0.21470 58 4XY 0.00000 0.00000 0.00000 0.09692 0.29764 59 4XZ 0.09232 0.45897 0.19688 0.00000 0.00000 60 4YZ 0.57359 0.19255 -0.20413 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.00474 0.05426 62 2S 0.00000 0.00000 0.00000 -0.18702 0.20172 63 2PX 0.00000 0.00000 0.00000 0.00162 0.12135 64 2PY 0.00000 0.00000 0.00000 -0.05688 -0.05946 65 2PZ 0.07982 0.02217 0.01714 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 1.06728 -1.84033 67 3PX 0.00000 0.00000 0.00000 -0.00911 0.54763 68 3PY 0.00000 0.00000 0.00000 0.93927 -0.95604 69 3PZ 0.02008 0.13433 0.22833 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.18729 -0.24675 71 4YY 0.00000 0.00000 0.00000 -0.28999 -0.14936 72 4ZZ 0.00000 0.00000 0.00000 0.05150 0.42171 73 4XY 0.00000 0.00000 0.00000 -0.00255 0.30283 74 4XZ -0.07728 0.59406 -0.18080 0.00000 0.00000 75 4YZ 0.10369 0.19995 0.29931 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00176 -0.08365 77 2S 0.00000 0.00000 0.00000 0.10441 -0.30711 78 2PX 0.00000 0.00000 0.00000 -0.05035 0.13849 79 2PY 0.00000 0.00000 0.00000 0.03740 -0.00343 80 2PZ 0.03382 0.06688 -0.02738 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -1.95129 3.04436 82 3PX 0.00000 0.00000 0.00000 -0.65284 1.30784 83 3PY 0.00000 0.00000 0.00000 -0.86680 0.70104 84 3PZ 0.09971 -0.03672 -0.24734 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.17994 0.38336 86 4YY 0.00000 0.00000 0.00000 -0.16748 0.29021 87 4ZZ 0.00000 0.00000 0.00000 -0.05429 -0.65609 88 4XY 0.00000 0.00000 0.00000 -0.09898 0.17540 89 4XZ -0.16573 0.09453 -0.36039 0.00000 0.00000 90 4YZ 0.61237 -0.15594 -0.05529 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 -0.04271 0.03853 92 2S 0.00000 0.00000 0.00000 -0.30605 0.22257 93 2PX 0.00000 0.00000 0.00000 0.04426 0.07383 94 2PY 0.00000 0.00000 0.00000 0.03010 0.21145 95 2PZ -0.05451 0.06620 0.00168 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 3.36494 -1.88882 97 3PX 0.00000 0.00000 0.00000 1.92905 -0.50470 98 3PY 0.00000 0.00000 0.00000 -1.16263 0.67832 99 3PZ -0.12227 0.13248 0.25305 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.50733 -0.01387 101 4YY 0.00000 0.00000 0.00000 -0.15911 -0.31013 102 4ZZ 0.00000 0.00000 0.00000 -0.28769 0.29391 103 4XY 0.00000 0.00000 0.00000 -0.25569 0.38878 104 4XZ 0.07833 0.42811 0.34261 0.00000 0.00000 105 4YZ 0.55075 0.20344 -0.13867 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 -0.22351 0.23035 107 2S 0.00000 0.00000 0.00000 0.70317 -0.22755 108 9 H 1S 0.00000 0.00000 0.00000 -0.04643 -0.28945 109 2S 0.00000 0.00000 0.00000 -0.16594 0.43801 110 10 H 1S 0.00000 0.00000 0.00000 0.25902 0.08673 111 2S 0.00000 0.00000 0.00000 0.13927 -0.24528 112 11 H 1S 0.00000 0.00000 0.00000 -0.04528 0.16756 113 2S 0.00000 0.00000 0.00000 -0.16552 -0.17302 114 12 H 1S 0.00000 0.00000 0.00000 -0.22476 -0.24506 115 2S 0.00000 0.00000 0.00000 0.69259 0.29787 116 13 H 1S -0.01232 0.22441 -0.26664 0.03472 0.02069 117 2S 0.01614 0.00594 0.07280 -0.12748 -0.00601 118 14 H 1S 0.00000 0.00000 0.00000 0.01748 0.00407 119 2S 0.00000 0.00000 0.00000 -0.11943 -0.03866 120 15 H 1S 0.01232 -0.22441 0.26664 0.03472 0.02069 121 2S -0.01614 -0.00594 -0.07280 -0.12748 -0.00601 106 107 108 109 110 V V V V V Eigenvalues -- 2.38884 2.43261 2.50062 2.51724 2.53081 1 1 N 1S -0.03224 0.00000 0.03935 0.00137 0.01496 2 2S -0.12524 0.00000 0.07702 0.05428 0.14386 3 2PX 0.03217 0.00000 -0.00344 -0.01619 0.01888 4 2PY -0.04982 0.00000 0.08915 -0.00441 -0.02212 5 2PZ 0.00000 -0.00094 0.00000 0.00000 0.00000 6 3S 0.76322 0.00000 -1.17756 -0.17227 -0.73620 7 3PX -0.31902 0.00000 -0.01746 0.34969 -0.18192 8 3PY -0.41642 0.00000 0.63139 0.06803 0.46300 9 3PZ 0.00000 0.07724 0.00000 0.00000 0.00000 10 4XX -0.09595 0.00000 0.30959 -0.03485 0.08467 11 4YY 0.26318 0.00000 -0.32257 -0.00652 -0.10069 12 4ZZ -0.28847 0.00000 0.15070 0.02606 0.04279 13 4XY -0.02592 0.00000 -0.01632 -0.12124 0.01587 14 4XZ 0.00000 0.12350 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.04411 0.00000 0.00000 0.00000 16 2 C 1S 0.08624 0.00000 0.02557 0.00523 0.05084 17 2S 0.09181 0.00000 0.26632 -0.01407 0.07515 18 2PX 0.01928 0.00000 -0.03519 -0.42248 0.06918 19 2PY 0.03587 0.00000 0.09837 0.03866 0.26619 20 2PZ 0.00000 0.00479 0.00000 0.00000 0.00000 21 3S -2.28873 0.00000 -1.87442 -0.36004 -2.97169 22 3PX 0.90005 0.00000 -0.07910 -2.02321 0.54084 23 3PY 0.16193 0.00000 2.29286 0.28403 1.92564 24 3PZ 0.00000 -0.03438 0.00000 0.00000 0.00000 25 4XX -0.26867 0.00000 -0.63885 -0.03107 -0.40951 26 4YY -0.27437 0.00000 0.51234 -0.00805 0.04866 27 4ZZ 0.62165 0.00000 0.14117 0.01810 0.25151 28 4XY -0.17345 0.00000 0.04046 0.36564 -0.06367 29 4XZ 0.00000 -0.51144 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00404 0.00000 0.00000 0.00000 31 3 C 1S 0.01279 0.00000 -0.05549 -0.06904 0.00032 32 2S 0.14845 0.00000 -0.15872 -0.14071 -0.22594 33 2PX -0.12409 0.00000 -0.17467 -0.09732 -0.09503 34 2PY 0.22305 0.00000 0.05533 -0.11016 0.36499 35 2PZ 0.00000 -0.00142 0.00000 0.00000 0.00000 36 3S -1.24730 0.00000 2.85902 2.78794 0.95704 37 3PX 0.25125 0.00000 -1.24144 -1.39698 -1.33290 38 3PY 0.67668 0.00000 -1.13550 0.22413 0.12071 39 3PZ 0.00000 0.00400 0.00000 0.00000 0.00000 40 4XX 0.11689 0.00000 -0.15587 0.12176 0.50676 41 4YY -0.23759 0.00000 0.46600 0.23891 -0.53813 42 4ZZ 0.08187 0.00000 -0.31572 -0.40681 0.01973 43 4XY -0.39170 0.00000 -0.10467 -0.62848 -0.20873 44 4XZ 0.00000 -0.26640 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.45560 0.00000 0.00000 0.00000 46 4 C 1S -0.08048 0.00000 0.02234 0.04084 -0.00006 47 2S -0.29692 0.00000 0.19336 0.15183 0.23302 48 2PX -0.18373 0.00000 -0.15450 -0.08721 0.06113 49 2PY -0.07563 0.00000 -0.33616 -0.17555 0.27235 50 2PZ 0.00000 -0.00409 0.00000 0.00000 0.00000 51 3S 3.13357 0.00000 -2.15266 -1.20226 -1.25312 52 3PX -1.43107 0.00000 0.72133 0.93060 1.26804 53 3PY 0.58573 0.00000 -0.90885 -0.43454 0.44947 54 3PZ 0.00000 -0.00197 0.00000 0.00000 0.00000 55 4XX 0.42796 0.00000 -0.05972 0.14781 -0.65360 56 4YY 0.20658 0.00000 -0.12088 -0.32538 0.66104 57 4ZZ -0.61602 0.00000 0.12372 0.25658 -0.01529 58 4XY -0.08317 0.00000 0.41368 -0.44663 -0.12067 59 4XZ 0.00000 0.27794 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.47146 0.00000 0.00000 0.00000 61 5 C 1S 0.08033 0.00000 0.00638 -0.01370 -0.05702 62 2S 0.30344 0.00000 -0.32758 -0.01166 -0.09204 63 2PX -0.08197 0.00000 -0.00173 0.26204 -0.05577 64 2PY -0.08931 0.00000 -0.13082 0.04833 0.20865 65 2PZ 0.00000 -0.00056 0.00000 0.00000 0.00000 66 3S -2.81166 0.00000 1.23755 0.61901 3.08922 67 3PX -0.39927 0.00000 -0.04849 -0.08369 -0.02013 68 3PY -1.46814 0.00000 0.84664 0.25100 1.21958 69 3PZ 0.00000 0.00199 0.00000 0.00000 0.00000 70 4XX -0.34582 0.00000 -0.60418 0.05201 0.04676 71 4YY -0.23770 0.00000 0.62125 0.04342 0.37281 72 4ZZ 0.61579 0.00000 0.03854 -0.08081 -0.32523 73 4XY -0.22194 0.00000 -0.04020 -0.21944 0.02741 74 4XZ 0.00000 0.55787 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00111 0.00000 0.00000 0.00000 76 6 C 1S -0.00585 0.00000 0.02237 -0.03631 0.01714 77 2S 0.01164 0.00000 0.18182 -0.05889 0.28036 78 2PX 0.14760 0.00000 0.12822 -0.12878 -0.02361 79 2PY -0.19777 0.00000 -0.31632 0.29887 0.17641 80 2PZ 0.00000 0.00245 0.00000 0.00000 0.00000 81 3S 0.45640 0.00000 -2.20160 0.65810 -1.70225 82 3PX 0.36120 0.00000 -0.70984 0.39526 -1.60401 83 3PY -0.25374 0.00000 -0.85955 0.60132 0.25374 84 3PZ 0.00000 -0.00206 0.00000 0.00000 0.00000 85 4XX 0.13224 0.00000 -0.11159 -0.38360 -0.56670 86 4YY -0.11805 0.00000 -0.07916 0.54429 0.49152 87 4ZZ -0.03293 0.00000 0.12208 -0.23299 0.09156 88 4XY -0.25999 0.00000 -0.43552 -0.32200 0.26192 89 4XZ 0.00000 0.27686 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.47534 0.00000 0.00000 0.00000 91 7 C 1S -0.06568 0.00000 -0.04905 0.07055 -0.02963 92 2S -0.23397 0.00000 -0.16283 0.05141 -0.28146 93 2PX 0.15400 0.00000 0.15336 -0.08087 0.12297 94 2PY 0.13741 0.00000 0.06817 0.21889 0.30523 95 2PZ 0.00000 0.00280 0.00000 0.00000 0.00000 96 3S 2.12406 0.00000 2.67583 -2.42704 2.19145 97 3PX 0.98306 0.00000 1.14382 -0.92413 1.90678 98 3PY 0.04583 0.00000 -1.20466 -0.13790 0.23229 99 3PZ 0.00000 0.01638 0.00000 0.00000 0.00000 100 4XX 0.34717 0.00000 -0.18901 0.07241 0.50726 101 4YY 0.13940 0.00000 0.45707 -0.45047 -0.38975 102 4ZZ -0.50701 0.00000 -0.27462 0.42469 -0.15375 103 4XY 0.05072 0.00000 0.03262 -0.53142 0.41933 104 4XZ 0.00000 -0.25020 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.45770 0.00000 0.00000 0.00000 106 8 H 1S -0.18394 0.00000 0.07864 -0.12702 0.07828 107 2S 0.23322 0.00000 0.35161 -0.04235 0.36046 108 9 H 1S 0.06842 0.00000 0.22055 0.24920 -0.00771 109 2S -0.00863 0.00000 -0.30268 0.07072 -0.28477 110 10 H 1S 0.13415 0.00000 -0.29905 -0.02631 -0.21675 111 2S -0.37897 0.00000 0.30924 0.06698 0.35263 112 11 H 1S -0.25188 0.00000 0.18986 -0.25108 0.08286 113 2S 0.43007 0.00000 -0.30094 -0.15076 -0.21869 114 12 H 1S 0.14273 0.00000 0.08549 0.15058 0.03465 115 2S -0.16156 0.00000 0.36134 0.12113 0.29391 116 13 H 1S 0.06834 -0.07915 -0.00624 0.00346 0.04104 117 2S 0.00871 0.00931 -0.03199 -0.02678 -0.04886 118 14 H 1S -0.09946 0.00000 -0.08491 0.04218 -0.02390 119 2S -0.10470 0.00000 0.01138 0.03974 -0.14536 120 15 H 1S 0.06834 0.07915 -0.00624 0.00346 0.04104 121 2S 0.00871 -0.00931 -0.03199 -0.02678 -0.04886 111 112 113 114 115 V V V V V Eigenvalues -- 2.55533 2.65004 2.83556 3.15334 3.55529 1 1 N 1S -0.00102 0.07342 0.00145 0.06433 -0.51350 2 2S 0.00866 0.13331 -0.03710 -0.05119 0.78735 3 2PX 0.00589 -0.00492 -0.01434 -0.00231 0.00434 4 2PY -0.00130 0.09574 -0.00233 0.07163 0.06958 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01795 -0.80398 0.07150 -1.23008 4.84040 7 3PX -0.05865 0.01746 -0.03197 -0.00631 -0.06028 8 3PY -0.02358 0.60286 -0.00107 0.44348 -0.57049 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03190 0.38849 0.00901 0.27206 -1.61442 11 4YY 0.00848 -0.42815 0.00216 -0.02242 -1.56582 12 4ZZ 0.01369 0.38368 0.02247 0.20040 -1.63084 13 4XY 0.26356 -0.00599 -0.14611 -0.00598 0.00965 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 -0.00216 -0.12182 0.00081 0.06856 -0.07042 17 2S -0.00831 -0.55353 0.01050 0.17699 0.32533 18 2PX -0.18938 -0.00003 0.35385 -0.00094 -0.01228 19 2PY -0.00382 0.11327 0.00404 0.09593 0.13424 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.11115 7.04952 -0.05091 -3.88038 -0.15786 22 3PX -0.42956 -0.03020 1.72374 0.00854 0.29335 23 3PY -0.09796 -2.57942 -0.03129 2.84759 -1.62643 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01913 -0.23292 -0.00138 -0.67288 -0.37212 26 4YY -0.00913 0.71918 -0.00474 0.43670 0.00910 27 4ZZ -0.01401 -0.58875 0.00277 0.26733 -0.24983 28 4XY 0.76494 -0.00374 -0.75902 -0.00175 -0.01664 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 -0.00536 0.08843 0.00029 -0.07929 0.00326 32 2S 0.17971 0.60366 -0.00402 -0.14358 0.13292 33 2PX -0.22790 0.01506 0.19210 -0.08034 -0.02746 34 2PY 0.08703 0.13224 -0.30964 -0.05120 0.01980 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.07462 -6.32518 -0.03304 4.13494 -0.69805 37 3PX 0.10402 2.95437 0.85421 -2.14047 0.56699 38 3PY 0.31293 1.94161 -1.45359 -1.26080 0.07455 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.39478 -0.25170 -0.54195 -0.14438 -0.10178 41 4YY -0.27310 -0.24005 0.52550 0.36576 0.05748 42 4ZZ -0.02881 0.42850 0.00354 -0.32457 0.03358 43 4XY -0.01661 -0.21899 0.33431 -0.53789 -0.10313 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.04352 -0.09887 0.00081 0.07925 -0.00170 47 2S 0.10405 -0.61948 -0.00676 0.10952 0.08933 48 2PX -0.23438 -0.09304 -0.17192 0.09356 -0.01595 49 2PY 0.00756 0.03623 -0.30741 -0.04924 0.01917 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.41096 6.51721 -0.01303 -4.10186 0.13678 52 3PX -0.73528 -3.17209 -0.83140 2.01630 -0.06488 53 3PY -0.44658 2.08311 -1.43604 -1.15763 -0.07256 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.36802 0.18207 0.50697 0.17442 -0.01539 56 4YY -0.08507 0.34942 -0.50987 -0.37429 -0.07350 57 4ZZ -0.25027 -0.48620 0.00358 0.31865 0.00487 58 4XY 0.41476 -0.09146 0.32429 -0.55960 -0.04271 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00077 0.08714 0.00003 -0.08007 -0.01190 62 2S 0.01414 0.58043 0.00026 -0.14341 0.11979 63 2PX -0.47387 0.00359 -0.33934 -0.00037 -0.00270 64 2PY 0.00159 -0.07886 0.00069 0.09568 0.02222 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.09625 -6.21758 0.00822 4.07874 -0.04123 67 3PX -1.38652 0.01389 -1.65532 0.00250 -0.06677 68 3PY -0.05819 -3.72495 -0.00068 2.34645 -0.05138 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01536 -0.26729 -0.00259 0.67879 -0.01230 71 4YY -0.02221 -0.18418 0.00231 -0.45136 -0.07839 72 4ZZ 0.00392 0.41669 0.00038 -0.32721 -0.04580 73 4XY -0.82656 0.00483 -0.66785 0.00012 -0.00579 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.04099 -0.09942 -0.00101 0.07941 -0.00362 77 2S -0.12828 -0.61837 0.01000 0.11213 0.09211 78 2PX -0.23990 0.09501 -0.16980 -0.09327 0.01713 79 2PY 0.00574 0.03684 0.30856 -0.04994 0.02574 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.17526 6.52876 0.03571 -4.11655 0.20185 82 3PX -0.63591 3.19560 -0.84656 -2.01652 -0.05572 83 3PY 0.52145 2.06705 1.44912 -1.16918 0.06356 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.34908 0.18608 -0.51088 0.17449 -0.02849 86 4YY 0.08314 0.34861 0.51301 -0.37606 -0.05981 87 4ZZ 0.23738 -0.48922 -0.00408 0.31920 -0.00376 88 4XY 0.43894 0.08428 0.32117 0.55928 0.04745 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00960 0.08907 -0.00076 -0.07952 -0.01364 92 2S -0.16128 0.60721 0.00140 -0.14495 0.22291 93 2PX -0.24049 -0.01195 0.19170 0.08224 0.03017 94 2PY -0.09742 0.13323 0.30956 -0.04951 0.02962 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.33475 -6.35868 0.03125 4.16188 -0.41950 97 3PX -0.01929 -2.98638 0.86541 2.14104 -0.32434 98 3PY -0.21448 1.91704 1.49463 -1.27230 0.34798 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.39891 -0.24844 0.54547 -0.14424 -0.13890 101 4YY 0.25624 -0.24334 -0.52756 0.36691 -0.00567 102 4ZZ 0.05119 0.43169 -0.00589 -0.32479 -0.03492 103 4XY -0.01933 0.21410 0.33569 0.53785 0.12161 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.13228 0.10009 -0.01373 0.26262 0.02707 107 2S -0.04456 -0.82281 0.00795 0.46358 -0.11395 108 9 H 1S -0.01762 -0.02910 0.00345 -0.26342 -0.01515 109 2S -0.05933 0.89483 -0.00795 -0.39367 -0.04409 110 10 H 1S 0.00963 -0.03765 -0.00169 0.26488 0.01920 111 2S -0.01747 -0.83449 -0.00015 0.41117 -0.03929 112 11 H 1S 0.00329 -0.03138 -0.00352 -0.26364 -0.00714 113 2S 0.09110 0.89134 0.00242 -0.39278 -0.02709 114 12 H 1S -0.13550 0.10045 0.00845 0.26131 0.03826 115 2S 0.01129 -0.81392 -0.00609 0.46868 -0.17070 116 13 H 1S -0.01507 -0.01289 -0.02452 -0.00818 0.03683 117 2S 0.02478 0.01538 0.00506 0.00552 -0.48781 118 14 H 1S 0.05063 -0.02572 -0.00483 -0.03982 0.03194 119 2S -0.03625 0.04829 -0.03098 0.03011 -0.53198 120 15 H 1S -0.01507 -0.01289 -0.02452 -0.00818 0.03683 121 2S 0.02478 0.01538 0.00506 0.00552 -0.48781 116 117 118 119 120 V V V V V Eigenvalues -- 3.88272 3.94035 3.94620 4.15578 4.16997 1 1 N 1S 0.05640 -0.01036 -0.01165 0.00771 0.01960 2 2S -0.09938 0.00324 0.11115 0.00114 -0.15337 3 2PX -0.00785 0.00599 0.00686 -0.00035 -0.00692 4 2PY -0.05906 -0.00190 0.04694 0.00220 -0.04251 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.59895 0.12574 -0.08931 -0.09424 0.00000 7 3PX 0.04828 -0.02596 -0.03733 -0.02835 0.02833 8 3PY 0.03900 -0.01200 0.15657 0.00397 -0.15685 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.14088 -0.02739 -0.01057 0.02357 0.05485 11 4YY 0.32510 -0.02435 -0.22527 0.01580 0.28621 12 4ZZ 0.15928 -0.03663 -0.01858 0.02430 0.01420 13 4XY -0.00155 0.00148 0.00107 0.00312 -0.00349 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 -0.21733 -0.01022 0.23627 0.01168 -0.27813 17 2S 1.50013 0.06348 -1.47013 -0.07146 1.70621 18 2PX 0.00484 0.17503 0.00718 -0.15960 -0.00620 19 2PY -0.08894 0.00489 -0.01609 -0.00562 0.09929 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.33381 0.00383 -0.60253 -0.04647 1.58783 22 3PX -0.09437 -0.06726 0.05279 0.29552 -0.04083 23 3PY 0.20983 -0.04389 0.39507 0.03137 -0.59800 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.74264 -0.04368 0.86232 0.05809 -1.30410 26 4YY -0.92891 -0.03880 0.99024 0.04758 -1.22861 27 4ZZ -0.84995 -0.03925 0.92248 0.04375 -1.04510 28 4XY 0.00010 -0.16365 -0.00849 0.13140 0.00655 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 -0.21857 -0.25394 0.10031 0.22578 0.14452 32 2S 1.43264 1.56735 -0.60081 -1.33390 -0.86717 33 2PX -0.04928 0.07128 0.04825 -0.05326 -0.13307 34 2PY -0.00702 -0.04427 -0.13913 -0.13947 0.08116 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.65638 0.71682 -0.28642 -1.50072 -0.90872 37 3PX -0.06452 -0.08129 -0.06264 0.23026 0.27139 38 3PY -0.02637 -0.00847 0.04523 0.18561 -0.00679 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.79830 -1.01996 0.28189 0.88136 0.70174 41 4YY -0.80061 -0.90992 0.48712 1.08963 0.57123 42 4ZZ -0.84715 -0.99149 0.39306 0.84973 0.54389 43 4XY -0.03666 0.02678 0.05757 -0.04371 -0.10964 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.16771 -0.22019 -0.18053 -0.25809 0.13162 47 2S 1.16732 1.35693 1.11876 1.54027 -0.77077 48 2PX -0.03462 0.07097 -0.05887 0.07423 -0.13046 49 2PY 0.04765 0.06998 -0.13296 -0.12353 -0.08847 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.18209 0.60111 0.46429 1.55155 -0.80484 52 3PX 0.11453 -0.08781 0.00749 -0.24044 0.22678 53 3PY -0.08087 -0.02187 0.09413 0.21489 0.05091 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.66028 -0.89614 -0.58157 -1.02576 0.64055 56 4YY -0.58074 -0.75020 -0.76893 -1.21241 0.49940 57 4ZZ -0.65111 -0.86199 -0.70492 -0.97494 0.49704 58 4XY 0.03536 -0.03039 0.07104 -0.05957 0.12072 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.14248 0.01587 -0.30622 0.01091 -0.27764 62 2S 0.98341 -0.09935 1.89950 -0.06516 1.66876 63 2PX 0.00281 0.16239 0.00732 0.16883 0.00668 64 2PY 0.05859 0.00096 -0.02924 0.00505 -0.13846 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.31231 -0.03713 0.86091 -0.07214 1.69524 67 3PX 0.01626 -0.10317 -0.01479 -0.19804 0.00420 68 3PY -0.01716 -0.00323 0.08320 -0.01544 0.33016 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.48118 0.05759 -1.12199 0.05127 -1.32952 71 4YY -0.55396 0.06039 -1.17061 0.04354 -1.11010 72 4ZZ -0.54784 0.06200 -1.19678 0.04106 -1.04584 73 4XY 0.00303 0.15059 0.00665 0.15126 0.00640 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.16263 0.24124 -0.15780 0.24710 0.15067 77 2S 1.13443 -1.48869 0.98019 -1.47838 -0.88354 78 2PX 0.03499 0.06546 0.06637 0.06348 0.13498 79 2PY 0.04586 -0.05786 -0.13934 0.13043 -0.07811 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.16259 -0.64207 0.40442 -1.48066 -0.93626 82 3PX -0.07812 -0.09250 -0.03970 -0.21375 -0.22120 83 3PY -0.10904 0.01888 0.11067 -0.21608 0.00939 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.63780 0.96632 -0.49101 0.97374 0.71661 86 4YY -0.56542 0.83584 -0.69028 1.17274 0.58923 87 4ZZ -0.63075 0.94425 -0.61622 0.93336 0.56890 88 4XY -0.03693 -0.02156 -0.07311 -0.05113 -0.12558 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.20968 0.24966 0.12349 -0.23800 0.12509 92 2S 1.38959 -1.54198 -0.75218 1.40725 -0.74581 93 2PX 0.05105 0.07595 -0.04145 -0.06448 0.12857 94 2PY -0.00757 0.05917 -0.13323 0.13172 0.09193 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.53513 -0.72012 -0.29210 1.57332 -0.82720 97 3PX -0.01196 -0.08630 0.09982 0.24400 -0.29669 98 3PY -0.09913 0.01861 0.08752 -0.18512 -0.07382 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.77081 1.01297 0.38016 -0.94036 0.62037 101 4YY -0.77162 0.88444 0.57210 -1.13947 0.47776 102 4ZZ -0.81296 0.97486 0.48406 -0.89645 0.47060 103 4XY 0.03280 0.03685 -0.05192 -0.05584 0.10278 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.09993 -0.10583 -0.04547 0.07345 -0.04272 107 2S -0.17266 0.16584 0.11741 -0.15600 0.04214 108 9 H 1S 0.08123 -0.10434 0.06400 -0.08200 -0.04453 109 2S -0.16616 0.15473 -0.10838 0.15531 0.08910 110 10 H 1S 0.07081 -0.00708 0.13143 -0.00363 0.09000 111 2S -0.12811 0.01051 -0.20504 0.00662 -0.17858 112 11 H 1S 0.08079 0.09420 0.07536 0.08619 -0.04006 113 2S -0.17638 -0.14243 -0.11832 -0.15812 0.07349 114 12 H 1S 0.09757 0.10628 -0.03204 -0.06940 -0.05364 115 2S -0.16107 -0.16566 0.09089 0.14358 0.06787 116 13 H 1S 0.00930 0.00312 -0.00030 0.00058 0.00616 117 2S 0.02559 -0.01265 0.00220 0.01594 0.00322 118 14 H 1S 0.01415 -0.00771 -0.00210 -0.00066 -0.00934 119 2S 0.08025 -0.02663 -0.04358 0.01677 0.05645 120 15 H 1S 0.00930 0.00312 -0.00030 0.00058 0.00616 121 2S 0.02559 -0.01265 0.00220 0.01594 0.00322 121 V Eigenvalues -- 4.48381 1 1 N 1S -0.00916 2 2S 0.12773 3 2PX 0.00158 4 2PY 0.02506 5 2PZ 0.00000 6 3S -0.29854 7 3PX 0.00420 8 3PY 0.20941 9 3PZ 0.00000 10 4XX -0.04397 11 4YY -0.18629 12 4ZZ 0.00896 13 4XY 0.00422 14 4XZ 0.00000 15 4YZ 0.00000 16 2 C 1S 0.21765 17 2S -1.08217 18 2PX 0.00088 19 2PY -0.12245 20 2PZ 0.00000 21 3S -3.26084 22 3PX 0.00595 23 3PY 1.67550 24 3PZ 0.00000 25 4XX 1.09985 26 4YY 0.88638 27 4ZZ 0.75184 28 4XY -0.00084 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S -0.21218 32 2S 1.02390 33 2PX 0.12229 34 2PY 0.07335 35 2PZ 0.00000 36 3S 3.35712 37 3PX -1.27186 38 3PY -0.76005 39 3PZ 0.00000 40 4XX -0.86362 41 4YY -1.01304 42 4ZZ -0.73625 43 4XY 0.14851 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S 0.21148 47 2S -1.03689 48 2PX -0.12042 49 2PY 0.06389 50 2PZ 0.00000 51 3S -3.31123 52 3PX 1.18731 53 3PY -0.69845 54 3PZ 0.00000 55 4XX 0.86716 56 4YY 1.01304 57 4ZZ 0.73340 58 4XY 0.14674 59 4XZ 0.00000 60 4YZ 0.00000 61 5 C 1S -0.21590 62 2S 1.04825 63 2PX 0.00007 64 2PY -0.14285 65 2PZ 0.00000 66 3S 3.28395 67 3PX -0.00503 68 3PY 1.37919 69 3PZ 0.00000 70 4XX -1.09748 71 4YY -0.80462 72 4ZZ -0.75230 73 4XY -0.00040 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S 0.21069 77 2S -1.03538 78 2PX 0.12014 79 2PY 0.06407 80 2PZ 0.00000 81 3S -3.28955 82 3PX -1.19146 83 3PY -0.68049 84 3PZ 0.00000 85 4XX 0.86429 86 4YY 1.01143 87 4ZZ 0.73064 88 4XY -0.14627 89 4XZ 0.00000 90 4YZ 0.00000 91 7 C 1S -0.21078 92 2S 1.01701 93 2PX -0.12255 94 2PY 0.07173 95 2PZ 0.00000 96 3S 3.33814 97 3PX 1.27965 98 3PY -0.73481 99 3PZ 0.00000 100 4XX -0.85672 101 4YY -1.00885 102 4ZZ -0.73154 103 4XY -0.14753 104 4XZ 0.00000 105 4YZ 0.00000 106 8 H 1S 0.08787 107 2S 0.15582 108 9 H 1S -0.08368 109 2S -0.10664 110 10 H 1S 0.08484 111 2S 0.11221 112 11 H 1S -0.08339 113 2S -0.10657 114 12 H 1S 0.09077 115 2S 0.14953 116 13 H 1S -0.00619 117 2S -0.01544 118 14 H 1S 0.01831 119 2S -0.03395 120 15 H 1S -0.00619 121 2S -0.01544 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.05743 2 2S -0.11537 0.39477 3 2PX 0.00029 0.00066 0.53659 4 2PY 0.00372 -0.00757 0.00180 0.54215 5 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.53645 6 3S -0.20705 0.45749 -0.01167 -0.07861 -0.00000 7 3PX 0.00148 -0.00243 0.32570 0.00557 0.00000 8 3PY 0.01000 -0.02017 0.00615 0.35155 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 0.31668 10 4XX -0.01881 0.00459 -0.01811 0.01206 0.00000 11 4YY -0.01550 -0.00337 -0.00014 -0.01288 -0.00000 12 4ZZ -0.01875 0.00453 0.01890 0.01131 0.00000 13 4XY -0.00001 0.00006 0.01783 0.00007 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02158 15 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.01845 16 2 C 1S 0.00736 -0.01257 -0.00029 0.06058 0.00000 17 2S -0.01103 0.01763 -0.00210 -0.12240 -0.00000 18 2PX 0.00033 -0.00038 0.00045 0.00004 0.00000 19 2PY -0.05176 0.11338 -0.00053 -0.32165 -0.00000 20 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00758 21 3S 0.01049 -0.02874 0.01970 -0.03321 -0.00000 22 3PX -0.00358 0.00791 -0.04639 -0.01036 -0.00000 23 3PY 0.01707 -0.03154 0.01115 -0.00358 -0.00000 24 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.03723 25 4XX 0.00374 -0.00820 -0.00067 0.01665 0.00000 26 4YY -0.00778 0.01825 -0.00044 -0.02236 -0.00000 27 4ZZ 0.00182 -0.00369 0.00023 0.01022 0.00000 28 4XY 0.00006 -0.00012 0.01396 0.00016 0.00000 29 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00073 30 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.01254 31 3 C 1S -0.00356 0.00879 0.00860 -0.01545 -0.00000 32 2S 0.00621 -0.01611 -0.01960 0.03027 0.00000 33 2PX -0.00612 0.01422 0.00683 -0.04095 -0.00000 34 2PY 0.01588 -0.03715 -0.02038 0.05645 0.00000 35 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.03262 36 3S 0.01790 -0.03672 -0.00136 0.06281 0.00000 37 3PX -0.00860 0.01643 -0.01022 -0.03473 -0.00000 38 3PY 0.00057 -0.00519 -0.01780 0.01714 0.00000 39 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.01637 40 4XX 0.00113 -0.00272 -0.00016 0.00556 0.00000 41 4YY -0.00145 0.00300 0.00209 -0.00796 -0.00000 42 4ZZ -0.00054 0.00130 0.00060 -0.00153 -0.00000 43 4XY 0.00051 -0.00102 -0.00058 0.00378 0.00000 44 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00044 45 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00056 46 4 C 1S 0.00177 -0.00405 -0.00258 0.00842 0.00000 47 2S -0.00421 0.00956 0.00749 -0.02235 -0.00000 48 2PX 0.00123 -0.00109 0.00132 0.00610 0.00000 49 2PY -0.01115 0.02489 0.00992 -0.04610 -0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00459 51 3S -0.00987 0.01800 -0.00566 -0.02605 -0.00000 52 3PX 0.00072 0.00012 0.00704 -0.00695 -0.00000 53 3PY -0.00606 0.01192 -0.00198 -0.02067 -0.00000 54 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00395 55 4XX 0.00040 -0.00093 0.00003 0.00145 0.00000 56 4YY -0.00005 0.00012 -0.00072 0.00057 -0.00000 57 4ZZ 0.00004 -0.00005 0.00017 -0.00027 -0.00000 58 4XY -0.00026 0.00056 0.00031 -0.00216 -0.00000 59 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00030 60 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00187 61 5 C 1S -0.00023 0.00043 -0.00046 0.00132 0.00000 62 2S 0.00033 -0.00137 0.00082 -0.00244 -0.00000 63 2PX -0.00017 0.00023 -0.00493 0.00033 0.00000 64 2PY 0.00114 -0.00485 0.00163 -0.00337 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.00000 0.01480 66 3S 0.00135 -0.00120 0.00210 -0.01658 -0.00000 67 3PX 0.00067 -0.00158 -0.00028 0.00259 0.00000 68 3PY 0.00225 -0.00400 0.00539 -0.00450 -0.00000 69 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.01360 70 4XX 0.00034 -0.00076 0.00007 0.00113 0.00000 71 4YY -0.00065 0.00150 -0.00015 -0.00229 -0.00000 72 4ZZ -0.00007 0.00011 -0.00005 -0.00007 -0.00000 73 4XY 0.00001 -0.00003 0.00054 0.00004 -0.00000 74 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00022 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00017 76 6 C 1S 0.00183 -0.00415 0.00348 0.00833 0.00000 77 2S -0.00424 0.00956 -0.00731 -0.02203 -0.00000 78 2PX -0.00111 0.00093 0.00263 -0.00653 -0.00000 79 2PY -0.01143 0.02525 -0.01416 -0.04560 -0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00372 81 3S -0.01139 0.02123 -0.02436 -0.02835 -0.00000 82 3PX 0.00056 -0.00292 0.00712 0.01091 0.00000 83 3PY -0.00800 0.01611 -0.01489 -0.02546 -0.00000 84 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00364 85 4XX 0.00044 -0.00100 0.00032 0.00153 0.00000 86 4YY -0.00008 0.00017 0.00005 0.00047 -0.00000 87 4ZZ 0.00007 -0.00011 0.00026 -0.00025 -0.00000 88 4XY 0.00023 -0.00053 0.00013 0.00223 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00030 90 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00142 91 7 C 1S -0.00362 0.00883 -0.00977 -0.01531 -0.00000 92 2S 0.00647 -0.01659 0.02272 0.03069 0.00000 93 2PX 0.00537 -0.01341 0.00086 0.04238 0.00000 94 2PY 0.01633 -0.03782 0.02846 0.05616 0.00000 95 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.02378 96 3S 0.01533 -0.03119 0.01679 0.05358 0.00000 97 3PX 0.00578 -0.01047 -0.01531 0.02800 0.00000 98 3PY -0.00315 0.00304 -0.00873 0.00664 0.00000 99 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.01402 100 4XX 0.00108 -0.00256 0.00073 0.00532 0.00000 101 4YY -0.00151 0.00316 -0.00157 -0.00784 -0.00000 102 4ZZ -0.00053 0.00128 -0.00028 -0.00144 -0.00000 103 4XY -0.00067 0.00132 -0.00117 -0.00398 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00033 105 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00022 106 8 H 1S 0.00634 -0.01446 0.01639 0.01860 0.00000 107 2S 0.00547 -0.01102 0.00118 0.02342 0.00000 108 9 H 1S 0.00315 -0.00638 0.00101 0.01493 0.00000 109 2S 0.00408 -0.00910 0.00482 0.02463 0.00000 110 10 H 1S -0.00196 0.00561 -0.00071 -0.00507 -0.00000 111 2S -0.00238 0.00672 0.00037 -0.00886 -0.00000 112 11 H 1S 0.00316 -0.00636 -0.00093 0.01453 0.00000 113 2S 0.00399 -0.00884 -0.00578 0.02377 0.00000 114 12 H 1S 0.00553 -0.01330 -0.00887 0.01897 0.00000 115 2S 0.00568 -0.01211 0.00461 0.02512 0.00000 116 13 H 1S -0.04500 0.09732 0.13716 0.09741 0.23897 117 2S 0.00241 -0.00735 0.05377 0.04156 0.09677 118 14 H 1S -0.04512 0.09658 -0.27447 0.09851 0.00000 119 2S 0.00414 -0.01143 -0.10586 0.04729 0.00000 120 15 H 1S -0.04500 0.09732 0.13716 0.09741 -0.23897 121 2S 0.00241 -0.00735 0.05377 0.04156 -0.09677 6 7 8 9 10 6 3S 0.56455 7 3PX -0.01267 0.19836 8 3PY -0.07826 0.00710 0.23335 9 3PZ -0.00000 0.00000 0.00000 0.18815 10 4XX 0.00474 -0.01087 0.00736 0.00000 0.00111 11 4YY -0.00355 -0.00008 -0.00728 -0.00000 -0.00022 12 4ZZ 0.00455 0.01146 0.00708 0.00000 -0.00018 13 4XY -0.00025 0.01056 0.00019 0.00000 -0.00063 14 4XZ -0.00000 0.00000 0.00000 0.01256 -0.00000 15 4YZ -0.00000 0.00000 -0.00000 0.01044 -0.00000 16 2 C 1S 0.00296 -0.00119 0.02525 0.00000 0.00207 17 2S -0.01857 -0.00086 -0.04973 -0.00000 -0.00396 18 2PX -0.00418 0.00742 0.00045 0.00000 0.00105 19 2PY 0.18248 -0.00242 -0.22197 -0.00000 -0.00465 20 2PZ 0.00000 -0.00000 -0.00000 0.01337 -0.00000 21 3S -0.07102 0.01067 0.00752 0.00000 -0.00341 22 3PX 0.01125 -0.02672 -0.00761 -0.00000 0.00180 23 3PY -0.05163 0.00881 0.00365 -0.00000 -0.00054 24 3PZ -0.00000 0.00000 0.00000 -0.01556 -0.00000 25 4XX -0.01352 0.00018 0.01147 0.00000 0.00033 26 4YY 0.02761 -0.00091 -0.01655 -0.00000 -0.00027 27 4ZZ -0.00376 0.00019 0.00572 0.00000 0.00024 28 4XY -0.00033 0.00843 0.00027 -0.00000 -0.00050 29 4XZ 0.00000 0.00000 -0.00000 -0.00045 -0.00000 30 4YZ 0.00000 -0.00000 -0.00000 0.00744 -0.00000 31 3 C 1S 0.01295 0.00396 -0.01016 -0.00000 -0.00046 32 2S -0.01806 -0.01054 0.01697 0.00000 0.00107 33 2PX 0.03610 0.00318 -0.04070 -0.00000 0.00012 34 2PY -0.11042 -0.00006 0.06046 0.00000 0.00252 35 2PZ -0.00000 -0.00000 0.00000 -0.02924 0.00000 36 3S -0.05187 0.00204 0.04008 0.00000 0.00112 37 3PX 0.03301 -0.00784 -0.02825 -0.00000 -0.00000 38 3PY -0.02567 -0.00538 0.01548 0.00000 0.00159 39 3PZ -0.00000 -0.00000 0.00000 -0.01720 0.00000 40 4XX -0.00668 0.00026 0.00495 0.00000 0.00008 41 4YY 0.00593 0.00105 -0.00598 -0.00000 -0.00020 42 4ZZ 0.00189 0.00024 -0.00105 0.00000 -0.00003 43 4XY 0.00001 -0.00022 0.00127 0.00000 0.00013 44 4XZ 0.00000 -0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 -0.00000 0.00110 -0.00000 46 4 C 1S -0.01232 -0.00008 0.00828 0.00000 0.00029 47 2S 0.02770 0.00235 -0.02067 -0.00000 -0.00098 48 2PX -0.01609 -0.00444 0.01371 0.00000 0.00040 49 2PY 0.08717 -0.00343 -0.05225 -0.00000 -0.00175 50 2PZ 0.00000 -0.00000 -0.00000 -0.02055 -0.00000 51 3S 0.02929 -0.00421 -0.02077 -0.00000 -0.00016 52 3PX -0.00272 0.00258 -0.00202 -0.00000 -0.00025 53 3PY 0.03388 -0.00369 -0.02204 -0.00000 -0.00028 54 3PZ 0.00000 -0.00000 -0.00000 -0.01428 0.00000 55 4XX -0.00341 0.00026 0.00170 0.00000 0.00006 56 4YY 0.00142 -0.00064 -0.00004 -0.00000 0.00002 57 4ZZ -0.00060 0.00019 0.00008 -0.00000 0.00001 58 4XY 0.00175 0.00040 -0.00210 -0.00000 -0.00003 59 4XZ 0.00000 0.00000 -0.00000 0.00015 -0.00000 60 4YZ 0.00000 -0.00000 -0.00000 -0.00129 0.00000 61 5 C 1S 0.00413 -0.00105 0.00072 0.00000 -0.00012 62 2S -0.00595 0.00219 -0.00271 -0.00000 0.00016 63 2PX 0.00179 0.00326 0.00074 0.00000 -0.00011 64 2PY -0.00556 0.00375 -0.00884 -0.00000 -0.00007 65 2PZ -0.00000 0.00000 -0.00000 -0.00196 0.00000 66 3S -0.00102 0.00317 -0.01405 -0.00000 0.00002 67 3PX -0.00146 0.00196 0.00219 0.00000 -0.00005 68 3PY -0.00102 0.00381 -0.00607 -0.00000 -0.00034 69 3PZ -0.00000 0.00000 -0.00000 0.00099 -0.00000 70 4XX -0.00284 0.00019 0.00144 0.00000 0.00003 71 4YY 0.00474 -0.00044 -0.00233 -0.00000 -0.00007 72 4ZZ -0.00007 -0.00005 0.00011 -0.00000 0.00000 73 4XY -0.00003 0.00046 0.00002 -0.00000 -0.00004 74 4XZ 0.00000 0.00000 -0.00000 -0.00082 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00036 -0.00000 76 6 C 1S -0.01272 0.00216 0.00799 0.00000 0.00006 77 2S 0.02820 -0.00520 -0.02002 -0.00000 -0.00029 78 2PX 0.01458 -0.00174 -0.01439 -0.00000 0.00005 79 2PY 0.08969 -0.00829 -0.05081 -0.00000 -0.00065 80 2PZ 0.00000 -0.00000 -0.00000 0.00654 -0.00000 81 3S 0.03432 -0.01532 -0.02203 -0.00000 0.00049 82 3PX -0.00199 0.00332 0.00482 0.00000 -0.00001 83 3PY 0.04013 -0.00876 -0.02527 -0.00000 0.00011 84 3PZ 0.00000 -0.00000 -0.00000 0.00486 0.00000 85 4XX -0.00351 0.00039 0.00174 0.00000 0.00002 86 4YY 0.00151 0.00000 -0.00012 -0.00000 -0.00001 87 4ZZ -0.00069 0.00015 0.00008 -0.00000 0.00000 88 4XY -0.00144 0.00000 0.00223 0.00000 -0.00005 89 4XZ -0.00000 -0.00000 0.00000 -0.00018 -0.00000 90 4YZ 0.00000 0.00000 -0.00000 -0.00014 -0.00000 91 7 C 1S 0.01342 -0.00705 -0.00944 -0.00000 0.00034 92 2S -0.01906 0.01670 0.01645 0.00000 -0.00084 93 2PX -0.02809 -0.00745 0.04356 0.00000 -0.00149 94 2PY -0.11350 0.01950 0.05833 0.00000 0.00010 95 2PZ -0.00000 0.00000 0.00000 0.00074 -0.00000 96 3S -0.04307 0.01335 0.03304 0.00000 0.00014 97 3PX -0.02175 -0.01114 0.02388 0.00000 0.00053 98 3PY -0.01482 -0.00432 0.00715 0.00000 0.00081 99 3PZ -0.00000 -0.00000 0.00000 0.00257 0.00000 100 4XX -0.00673 0.00075 0.00467 0.00000 0.00006 101 4YY 0.00625 -0.00109 -0.00589 -0.00000 -0.00007 102 4ZZ 0.00187 -0.00034 -0.00093 -0.00000 0.00002 103 4XY 0.00088 -0.00109 -0.00131 -0.00000 -0.00015 104 4XZ 0.00000 -0.00000 -0.00000 0.00004 -0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00024 -0.00000 106 8 H 1S -0.03345 0.01617 0.00895 0.00000 0.00079 107 2S -0.02998 0.00542 0.01421 0.00000 0.00134 108 9 H 1S -0.02805 0.00199 0.02010 0.00000 0.00001 109 2S -0.03062 0.00423 0.02519 0.00000 0.00001 110 10 H 1S 0.01278 -0.00213 -0.00253 -0.00000 -0.00009 111 2S 0.02120 -0.00214 -0.00756 -0.00000 -0.00035 112 11 H 1S -0.02870 -0.00120 0.01965 0.00000 0.00050 113 2S -0.03084 -0.00353 0.02441 0.00000 0.00083 114 12 H 1S -0.02681 -0.00142 0.01118 0.00000 0.00132 115 2S -0.02730 0.00590 0.01712 0.00000 0.00072 116 13 H 1S 0.09708 0.08320 0.06076 0.13999 -0.00115 117 2S -0.01653 0.03294 0.02814 0.05481 -0.00099 118 14 H 1S 0.10416 -0.16575 0.05775 0.00000 0.01293 119 2S -0.02211 -0.06230 0.03114 0.00000 0.00473 120 15 H 1S 0.09708 0.08320 0.06076 -0.13999 -0.00115 121 2S -0.01653 0.03294 0.02814 -0.05481 -0.00099 11 12 13 14 15 11 4YY 0.00072 12 4ZZ -0.00024 0.00113 13 4XY -0.00000 0.00066 0.00106 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00087 0.00155 16 2 C 1S -0.00685 0.00246 -0.00001 0.00000 -0.00000 17 2S 0.01125 -0.00464 -0.00005 -0.00000 0.00000 18 2PX -0.00002 -0.00092 -0.01417 -0.00000 -0.00000 19 2PY 0.00368 -0.00456 0.00001 -0.00000 -0.00000 20 2PZ -0.00000 -0.00000 -0.00000 -0.00240 -0.01912 21 3S 0.00795 -0.00175 0.00054 0.00000 0.00000 22 3PX 0.00016 -0.00205 -0.00624 -0.00000 -0.00000 23 3PY 0.00088 -0.00038 0.00029 -0.00000 -0.00000 24 3PZ -0.00000 -0.00000 -0.00000 -0.00333 -0.01444 25 4XX -0.00018 0.00013 -0.00002 -0.00000 -0.00000 26 4YY 0.00010 -0.00014 -0.00002 0.00000 0.00000 27 4ZZ -0.00054 0.00027 0.00001 0.00000 0.00000 28 4XY -0.00001 0.00051 0.00077 0.00000 0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00016 0.00003 30 4YZ 0.00000 0.00000 0.00000 0.00052 0.00057 31 3 C 1S -0.00036 0.00058 0.00196 0.00000 -0.00000 32 2S 0.00072 -0.00140 -0.00412 -0.00000 0.00000 33 2PX -0.00311 0.00047 0.00716 0.00000 -0.00000 34 2PY 0.00324 -0.00204 -0.00697 -0.00000 0.00000 35 2PZ -0.00000 -0.00000 -0.00000 -0.00089 -0.01109 36 3S -0.00036 -0.00006 -0.00196 -0.00000 -0.00000 37 3PX -0.00056 -0.00054 0.00125 0.00000 -0.00000 38 3PY 0.00048 -0.00108 -0.00334 -0.00000 -0.00000 39 3PZ -0.00000 -0.00000 -0.00000 -0.00016 -0.00658 40 4XX 0.00019 -0.00003 0.00001 0.00000 0.00000 41 4YY 0.00000 -0.00000 0.00014 0.00000 -0.00000 42 4ZZ -0.00009 0.00008 0.00017 0.00000 -0.00000 43 4XY -0.00032 0.00009 0.00036 0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00010 0.00060 45 4YZ -0.00000 -0.00000 0.00000 -0.00009 -0.00045 46 4 C 1S 0.00024 -0.00016 -0.00072 -0.00000 0.00000 47 2S -0.00053 0.00025 0.00164 0.00000 -0.00000 48 2PX 0.00050 0.00029 -0.00072 -0.00000 0.00000 49 2PY -0.00207 0.00070 0.00318 0.00000 -0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00184 0.00231 51 3S -0.00023 -0.00031 0.00025 0.00000 -0.00000 52 3PX 0.00015 0.00019 0.00027 0.00000 0.00000 53 3PY -0.00083 -0.00008 0.00042 0.00000 -0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00129 0.00228 55 4XX 0.00009 -0.00004 -0.00011 -0.00000 0.00000 56 4YY -0.00005 0.00000 -0.00006 -0.00000 -0.00000 57 4ZZ 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 58 4XY -0.00009 -0.00000 0.00025 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00004 -0.00022 60 4YZ -0.00000 -0.00000 -0.00000 -0.00008 -0.00056 61 5 C 1S 0.00006 0.00007 -0.00002 0.00000 0.00000 62 2S -0.00010 -0.00034 0.00005 -0.00000 -0.00000 63 2PX -0.00003 0.00007 0.00012 0.00000 0.00000 64 2PY 0.00016 -0.00088 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00180 0.00839 66 3S -0.00034 -0.00047 0.00009 0.00000 -0.00000 67 3PX -0.00006 0.00008 0.00001 0.00000 0.00000 68 3PY -0.00008 -0.00014 0.00014 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00140 0.00615 70 4XX 0.00008 -0.00001 0.00000 0.00000 0.00000 71 4YY -0.00010 0.00003 -0.00001 0.00000 -0.00000 72 4ZZ 0.00002 0.00000 -0.00000 -0.00000 0.00000 73 4XY 0.00000 0.00004 0.00016 0.00000 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00009 -0.00001 75 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00005 76 6 C 1S 0.00027 0.00008 0.00077 0.00000 0.00000 77 2S -0.00056 -0.00042 -0.00168 -0.00000 -0.00000 78 2PX -0.00049 -0.00071 -0.00065 -0.00000 -0.00000 79 2PY -0.00216 -0.00046 -0.00335 -0.00000 -0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00099 0.00283 81 3S -0.00021 -0.00101 -0.00109 -0.00000 -0.00000 82 3PX -0.00020 0.00019 0.00030 0.00000 0.00000 83 3PY -0.00076 -0.00060 -0.00089 -0.00000 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00050 0.00273 85 4XX 0.00009 -0.00000 0.00012 0.00000 0.00000 86 4YY -0.00005 0.00003 0.00004 -0.00000 -0.00000 87 4ZZ 0.00003 0.00000 0.00003 -0.00000 -0.00000 88 4XY 0.00008 0.00007 0.00023 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00022 90 4YZ -0.00000 -0.00000 -0.00000 -0.00019 -0.00054 91 7 C 1S -0.00047 -0.00032 -0.00206 -0.00000 -0.00000 92 2S 0.00080 0.00056 0.00433 0.00000 0.00000 93 2PX 0.00294 0.00071 0.00681 0.00000 0.00000 94 2PY 0.00340 0.00045 0.00737 0.00000 0.00000 95 2PZ -0.00000 -0.00000 0.00000 -0.00407 -0.01066 96 3S -0.00018 0.00070 0.00247 0.00000 -0.00000 97 3PX 0.00059 -0.00023 0.00101 0.00000 -0.00000 98 3PY 0.00071 -0.00050 0.00269 0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 -0.00270 -0.00643 100 4XX 0.00020 0.00000 0.00001 -0.00000 0.00000 101 4YY -0.00000 -0.00013 -0.00013 -0.00000 -0.00000 102 4ZZ -0.00009 0.00003 -0.00017 -0.00000 -0.00000 103 4XY 0.00032 -0.00008 0.00033 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00009 -0.00059 105 4YZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00048 106 8 H 1S -0.00038 0.00004 -0.00046 -0.00000 -0.00000 107 2S -0.00047 -0.00025 -0.00224 -0.00000 -0.00000 108 9 H 1S 0.00084 0.00045 0.00128 0.00000 0.00000 109 2S 0.00073 0.00064 0.00193 0.00000 0.00000 110 10 H 1S -0.00039 0.00043 -0.00003 0.00000 -0.00000 111 2S -0.00053 0.00046 -0.00001 0.00000 -0.00000 112 11 H 1S 0.00083 -0.00005 -0.00130 -0.00000 0.00000 113 2S 0.00073 -0.00019 -0.00197 -0.00000 0.00000 114 12 H 1S -0.00055 -0.00065 0.00084 0.00000 -0.00000 115 2S -0.00059 0.00024 0.00252 0.00000 -0.00000 116 13 H 1S -0.00304 0.00816 0.00496 0.00987 0.00978 117 2S -0.00084 0.00266 0.00245 0.00436 0.00568 118 14 H 1S -0.00296 -0.00641 -0.00991 -0.00000 -0.00000 119 2S -0.00074 -0.00313 -0.00487 -0.00000 -0.00000 120 15 H 1S -0.00304 0.00816 0.00496 -0.00987 -0.00978 121 2S -0.00084 0.00266 0.00245 -0.00436 -0.00568 16 17 18 19 20 16 2 C 1S 2.05011 17 2S -0.06462 0.33974 18 2PX -0.00007 -0.00033 0.45272 19 2PY 0.02531 -0.05118 -0.00046 0.29136 20 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.41502 21 3S -0.16065 0.25796 0.00239 -0.10589 -0.00000 22 3PX -0.00049 0.00251 0.14729 0.00668 0.00000 23 3PY 0.00709 0.00489 0.00269 0.00742 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27935 25 4XX -0.01792 -0.00096 0.00016 -0.01184 -0.00000 26 4YY -0.01679 -0.00386 -0.00005 0.01948 0.00000 27 4ZZ -0.01089 -0.01613 -0.00023 -0.00139 -0.00000 28 4XY 0.00002 -0.00008 -0.01272 -0.00008 0.00000 29 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00024 30 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00328 31 3 C 1S 0.01702 -0.03494 -0.06646 0.03188 0.00000 32 2S -0.03480 0.06258 0.13870 -0.06107 -0.00000 33 2PX 0.07151 -0.14905 -0.24042 0.12263 0.00000 34 2PY -0.04355 0.09569 0.14774 -0.03938 -0.00000 35 2PZ -0.00000 0.00000 0.00000 -0.00000 0.21982 36 3S -0.00019 0.02925 0.08762 -0.06540 -0.00000 37 3PX 0.00793 -0.03566 -0.05586 0.04470 0.00000 38 3PY -0.00434 0.00793 0.06879 0.00575 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00000 0.13179 40 4XX -0.00431 0.00821 -0.00282 -0.00644 -0.00000 41 4YY 0.00101 -0.00358 -0.00104 0.00722 0.00000 42 4ZZ 0.00193 -0.00463 -0.00585 0.00358 0.00000 43 4XY 0.00476 -0.00964 -0.01256 0.00212 0.00000 44 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.01262 45 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00927 46 4 C 1S -0.00379 0.00984 0.00895 -0.00600 -0.00000 47 2S 0.00942 -0.02174 -0.02436 0.01705 0.00000 48 2PX -0.00672 0.01530 0.02061 -0.00888 -0.00000 49 2PY 0.01866 -0.04698 -0.03368 0.01399 0.00000 50 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.03159 51 3S 0.00273 -0.02335 0.00231 0.03306 0.00000 52 3PX 0.00528 -0.00106 -0.00510 0.00691 0.00000 53 3PY 0.00927 -0.02639 -0.00278 0.01788 0.00000 54 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.03860 55 4XX -0.00047 0.00139 0.00148 0.00023 0.00000 56 4YY -0.00032 0.00063 0.00278 -0.00229 0.00000 57 4ZZ -0.00003 0.00042 -0.00013 0.00051 0.00000 58 4XY 0.00204 -0.00439 -0.00811 0.00422 0.00000 59 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00352 60 4YZ -0.00000 0.00000 0.00000 -0.00000 0.01035 61 5 C 1S -0.00338 0.00576 0.00002 -0.00702 -0.00000 62 2S 0.00584 -0.01243 -0.00014 0.01635 0.00000 63 2PX -0.00001 0.00005 -0.03288 0.00001 -0.00000 64 2PY 0.00802 -0.01684 -0.00011 0.02533 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.13908 66 3S 0.02208 -0.02842 0.00023 0.03430 0.00000 67 3PX 0.00012 -0.00046 -0.01759 -0.00172 -0.00000 68 3PY 0.00955 -0.01019 0.00105 0.00924 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.10302 70 4XX -0.00043 0.00119 -0.00001 0.00018 0.00000 71 4YY 0.00044 -0.00132 0.00002 -0.00045 -0.00000 72 4ZZ -0.00043 0.00051 -0.00001 -0.00006 -0.00000 73 4XY -0.00000 -0.00001 -0.00302 -0.00002 0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00004 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00022 76 6 C 1S -0.00379 0.00984 -0.00894 -0.00600 -0.00000 77 2S 0.00946 -0.02180 0.02478 0.01688 0.00000 78 2PX 0.00675 -0.01532 0.02051 0.00892 0.00000 79 2PY 0.01867 -0.04696 0.03382 0.01390 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.03300 81 3S 0.00229 -0.02237 -0.00749 0.03545 0.00000 82 3PX -0.00530 0.00046 -0.00562 -0.00964 -0.00000 83 3PY 0.00882 -0.02510 -0.00001 0.02173 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.04024 85 4XX -0.00046 0.00137 -0.00146 0.00017 -0.00000 86 4YY -0.00032 0.00064 -0.00286 -0.00220 0.00000 87 4ZZ -0.00002 0.00040 0.00020 0.00048 0.00000 88 4XY -0.00205 0.00441 -0.00805 -0.00421 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00352 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.01035 91 7 C 1S 0.01702 -0.03505 0.06663 0.03179 0.00000 92 2S -0.03490 0.06278 -0.13936 -0.06134 -0.00000 93 2PX -0.07151 0.14945 -0.23972 -0.12254 -0.00000 94 2PY -0.04363 0.09598 -0.14801 -0.03947 0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00000 0.22105 96 3S -0.00045 0.03154 -0.08493 -0.06037 -0.00000 97 3PX -0.00780 0.03682 -0.05470 -0.03955 -0.00000 98 3PY -0.00515 0.01067 -0.07393 0.01332 0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00000 0.13306 100 4XX -0.00433 0.00826 0.00273 -0.00628 -0.00000 101 4YY 0.00101 -0.00354 0.00116 0.00716 0.00000 102 4ZZ 0.00192 -0.00465 0.00582 0.00355 0.00000 103 4XY -0.00475 0.00969 -0.01261 -0.00191 0.00000 104 4XZ -0.00000 0.00000 -0.00000 0.00000 0.01256 105 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00952 106 8 H 1S 0.01142 -0.02542 0.05368 0.01993 0.00000 107 2S 0.01390 -0.02486 0.09577 0.01419 0.00000 108 9 H 1S -0.00961 0.02181 -0.02971 -0.01059 -0.00000 109 2S -0.01263 0.02605 -0.04631 -0.02117 -0.00000 110 10 H 1S -0.00024 0.00016 0.00011 -0.00800 -0.00000 111 2S 0.00173 -0.00261 0.00050 -0.00917 -0.00000 112 11 H 1S -0.00959 0.02181 0.02985 -0.01050 -0.00000 113 2S -0.01253 0.02601 0.04610 -0.02085 -0.00000 114 12 H 1S 0.01144 -0.02521 -0.05349 0.02031 0.00000 115 2S 0.01357 -0.02437 -0.09547 0.01312 0.00000 116 13 H 1S 0.00686 -0.01710 -0.01188 -0.03049 -0.02960 117 2S 0.00465 -0.00775 -0.02068 -0.02555 -0.04809 118 14 H 1S 0.00763 -0.01635 0.02489 -0.03004 -0.00000 119 2S 0.00292 -0.00562 0.04369 -0.02805 -0.00000 120 15 H 1S 0.00686 -0.01710 -0.01188 -0.03049 0.02960 121 2S 0.00465 -0.00775 -0.02068 -0.02555 0.04809 21 22 23 24 25 21 3S 0.25085 22 3PX 0.00088 0.06262 23 3PY -0.00140 -0.00209 0.01962 24 3PZ -0.00000 0.00000 0.00000 0.19249 25 4XX -0.00039 -0.00066 0.00209 0.00000 0.00142 26 4YY -0.00508 0.00104 -0.00385 -0.00000 -0.00131 27 4ZZ -0.01009 -0.00036 0.00038 -0.00000 0.00035 28 4XY 0.00042 -0.00469 0.00028 0.00000 -0.00001 29 4XZ -0.00000 -0.00000 -0.00000 -0.00012 0.00000 30 4YZ -0.00000 0.00000 -0.00000 -0.00293 -0.00000 31 3 C 1S 0.00405 -0.00773 -0.00261 -0.00000 -0.00474 32 2S 0.02280 0.02734 -0.01406 -0.00000 0.00720 33 2PX -0.17321 -0.08674 0.01910 0.00000 0.00322 34 2PY 0.05318 0.04616 0.05559 0.00000 0.00952 35 2PZ 0.00000 0.00000 0.00000 0.14726 0.00000 36 3S -0.00066 0.00289 -0.00064 -0.00000 0.00860 37 3PX -0.04229 -0.01604 -0.00222 0.00000 -0.00042 38 3PY -0.01720 0.01901 0.02107 0.00000 0.00422 39 3PZ -0.00000 0.00000 0.00000 0.08866 0.00000 40 4XX 0.00588 -0.00143 0.00196 0.00000 0.00061 41 4YY -0.00392 -0.00044 -0.00088 0.00000 -0.00042 42 4ZZ -0.00224 -0.00098 0.00047 0.00000 -0.00039 43 4XY -0.01142 -0.00625 0.00044 -0.00000 0.00039 44 4XZ -0.00000 -0.00000 -0.00000 -0.00848 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00669 -0.00000 46 4 C 1S -0.00243 0.00366 0.01106 0.00000 0.00099 47 2S -0.01310 -0.01255 -0.01426 -0.00000 -0.00219 48 2PX 0.06037 0.05200 0.00336 -0.00000 0.00005 49 2PY -0.04493 -0.01651 -0.05095 -0.00000 -0.00404 50 2PZ -0.00000 -0.00000 -0.00000 -0.03292 -0.00000 51 3S -0.01706 -0.00136 -0.00541 -0.00000 -0.00181 52 3PX 0.01196 0.01365 0.00197 -0.00000 -0.00022 53 3PY -0.03246 -0.00003 -0.01360 -0.00000 -0.00119 54 3PZ -0.00000 -0.00000 -0.00000 -0.03310 0.00000 55 4XX 0.00062 0.00202 0.00219 0.00000 0.00013 56 4YY 0.00094 0.00022 -0.00170 0.00000 0.00010 57 4ZZ 0.00029 -0.00001 0.00065 0.00000 0.00002 58 4XY -0.00716 -0.00501 0.00068 0.00000 0.00011 59 4XZ -0.00000 -0.00000 0.00000 0.00299 0.00000 60 4YZ 0.00000 0.00000 -0.00000 0.00725 0.00000 61 5 C 1S 0.02719 0.00067 -0.01279 -0.00000 -0.00025 62 2S -0.04137 -0.00144 0.01581 0.00000 0.00080 63 2PX 0.00003 -0.04976 -0.00011 -0.00000 0.00002 64 2PY -0.06208 -0.00227 0.00701 -0.00000 0.00062 65 2PZ -0.00000 -0.00000 -0.00000 -0.11202 0.00000 66 3S -0.06073 -0.00158 0.01647 0.00000 0.00112 67 3PX -0.00011 -0.01719 0.00044 -0.00000 0.00016 68 3PY -0.02158 -0.00056 -0.00062 -0.00000 -0.00020 69 3PZ -0.00000 -0.00000 -0.00000 -0.08127 -0.00000 70 4XX 0.00173 -0.00014 0.00146 0.00000 0.00009 71 4YY -0.00017 0.00032 -0.00261 -0.00000 -0.00028 72 4ZZ 0.00130 0.00002 -0.00015 -0.00000 0.00001 73 4XY 0.00000 -0.00336 -0.00002 0.00000 0.00000 74 4XZ -0.00000 -0.00000 -0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 -0.00000 -0.00069 -0.00000 76 6 C 1S -0.00252 -0.00524 0.01085 0.00000 0.00096 77 2S -0.01290 0.01563 -0.01390 -0.00000 -0.00212 78 2PX -0.06092 0.05054 -0.00286 -0.00000 -0.00004 79 2PY -0.04509 0.02530 -0.05018 -0.00000 -0.00391 80 2PZ -0.00000 0.00000 -0.00000 -0.03722 -0.00000 81 3S -0.01768 0.00442 -0.00556 -0.00000 -0.00185 82 3PX -0.01227 0.01277 -0.00089 -0.00000 0.00050 83 3PY -0.03272 0.00298 -0.01422 -0.00000 -0.00141 84 3PZ -0.00000 -0.00000 -0.00000 -0.03662 -0.00000 85 4XX 0.00064 -0.00243 0.00216 0.00000 0.00013 86 4YY 0.00092 -0.00004 -0.00172 0.00000 0.00009 87 4ZZ 0.00028 -0.00005 0.00065 0.00000 0.00002 88 4XY 0.00713 -0.00477 -0.00071 0.00000 -0.00011 89 4XZ 0.00000 -0.00000 -0.00000 -0.00299 -0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00711 0.00000 91 7 C 1S 0.00388 0.01028 -0.00161 -0.00000 -0.00468 92 2S 0.02295 -0.03230 -0.01527 -0.00000 0.00712 93 2PX 0.17120 -0.08060 -0.02005 0.00000 -0.00328 94 2PY 0.05307 -0.06004 0.05350 0.00000 0.00929 95 2PZ 0.00000 -0.00000 0.00000 0.14442 0.00000 96 3S 0.00198 -0.01068 -0.00378 -0.00000 0.00773 97 3PX 0.04134 -0.01574 0.00030 0.00000 -0.00009 98 3PY -0.01685 -0.02370 0.01833 0.00000 0.00349 99 3PZ -0.00000 -0.00000 0.00000 0.08717 0.00000 100 4XX 0.00592 0.00068 0.00190 0.00000 0.00059 101 4YY -0.00397 0.00097 -0.00095 0.00000 -0.00042 102 4ZZ -0.00223 0.00122 0.00058 0.00000 -0.00038 103 4XY 0.01129 -0.00562 -0.00061 0.00000 -0.00042 104 4XZ 0.00000 -0.00000 0.00000 0.00844 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00697 -0.00000 106 8 H 1S -0.06646 0.02304 0.02173 0.00000 0.00775 107 2S -0.05110 0.03627 0.02070 0.00000 0.00529 108 9 H 1S 0.04763 -0.03697 0.01118 0.00000 0.00046 109 2S 0.04223 -0.03989 0.01040 0.00000 0.00102 110 10 H 1S 0.01656 0.00148 -0.00500 -0.00000 -0.00078 111 2S 0.01728 0.00211 -0.01378 -0.00000 -0.00161 112 11 H 1S 0.04733 0.03611 0.01157 0.00000 0.00047 113 2S 0.04203 0.03833 0.01065 0.00000 0.00100 114 12 H 1S -0.06748 -0.03281 0.02201 0.00000 0.00777 115 2S -0.05110 -0.04384 0.02108 0.00000 0.00537 116 13 H 1S -0.00762 -0.01589 -0.00547 -0.03909 0.00088 117 2S -0.00044 -0.01330 0.00291 -0.04059 0.00161 118 14 H 1S -0.02504 0.03253 -0.01251 -0.00000 0.00176 119 2S -0.00787 0.02370 0.00337 0.00000 0.00276 120 15 H 1S -0.00762 -0.01589 -0.00547 0.03909 0.00088 121 2S -0.00044 -0.01330 0.00291 0.04059 0.00161 26 27 28 29 30 26 4YY 0.00251 27 4ZZ -0.00010 0.00096 28 4XY -0.00002 0.00001 0.00113 29 4XZ 0.00000 -0.00000 0.00000 0.00098 30 4YZ 0.00000 0.00000 -0.00000 0.00003 0.00039 31 3 C 1S 0.00117 0.00171 0.00445 0.00000 0.00000 32 2S -0.00311 -0.00412 -0.00889 -0.00000 -0.00000 33 2PX 0.00253 0.00546 0.00936 0.00000 0.00000 34 2PY -0.01441 -0.00216 0.00288 0.00000 -0.00000 35 2PZ -0.00000 -0.00000 0.00000 0.01368 -0.00375 36 3S -0.00623 -0.00184 -0.00674 -0.00000 -0.00000 37 3PX 0.00318 0.00085 0.00195 0.00000 0.00000 38 3PY -0.00451 -0.00001 0.00022 0.00000 -0.00000 39 3PZ -0.00000 -0.00000 0.00000 0.01015 -0.00206 40 4XX -0.00085 -0.00024 0.00037 0.00000 -0.00000 41 4YY 0.00073 0.00004 -0.00010 -0.00000 0.00000 42 4ZZ 0.00026 0.00027 0.00034 -0.00000 0.00000 43 4XY -0.00011 0.00038 0.00036 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00013 45 4YZ 0.00000 0.00000 -0.00000 -0.00038 0.00006 46 4 C 1S -0.00175 0.00009 0.00118 0.00000 -0.00000 47 2S 0.00409 0.00002 -0.00231 -0.00000 0.00000 48 2PX -0.00112 0.00008 0.00106 0.00000 -0.00000 49 2PY 0.01060 -0.00045 -0.00698 -0.00000 0.00000 50 2PZ 0.00000 -0.00000 -0.00000 0.01247 -0.00305 51 3S 0.00325 0.00041 -0.00270 -0.00000 0.00000 52 3PX 0.00010 0.00014 0.00123 0.00000 -0.00000 53 3PY 0.00370 0.00024 -0.00176 0.00000 0.00000 54 3PZ 0.00000 -0.00000 -0.00000 0.00827 -0.00176 55 4XX -0.00041 0.00003 0.00027 0.00000 -0.00000 56 4YY 0.00015 -0.00010 -0.00036 -0.00000 0.00000 57 4ZZ -0.00010 0.00002 0.00014 0.00000 -0.00000 58 4XY 0.00012 0.00013 0.00026 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00011 60 4YZ 0.00000 -0.00000 -0.00000 0.00049 -0.00011 61 5 C 1S 0.00017 -0.00041 -0.00002 -0.00000 0.00000 62 2S -0.00089 0.00047 0.00005 -0.00000 -0.00000 63 2PX 0.00001 0.00001 0.00281 0.00000 -0.00000 64 2PY -0.00122 0.00032 0.00010 0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 0.00013 -0.00273 66 3S -0.00025 0.00089 0.00008 0.00000 -0.00000 67 3PX -0.00020 0.00006 0.00240 0.00000 -0.00000 68 3PY 0.00013 0.00019 0.00013 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 -0.00000 0.00008 -0.00148 70 4XX -0.00031 0.00002 0.00000 0.00000 -0.00000 71 4YY 0.00060 -0.00005 -0.00001 0.00000 0.00000 72 4ZZ -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 73 4XY -0.00000 0.00000 -0.00018 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00077 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00014 76 6 C 1S -0.00176 0.00011 -0.00114 -0.00000 -0.00000 77 2S 0.00410 -0.00003 0.00226 0.00000 0.00000 78 2PX 0.00114 -0.00012 0.00113 -0.00000 0.00000 79 2PY 0.01065 -0.00054 0.00672 0.00000 0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.01233 -0.00305 81 3S 0.00348 0.00031 0.00199 0.00000 0.00000 82 3PX -0.00050 -0.00006 0.00126 0.00000 -0.00000 83 3PY 0.00413 0.00010 0.00134 -0.00000 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 -0.00814 -0.00171 85 4XX -0.00042 0.00003 -0.00026 -0.00000 -0.00000 86 4YY 0.00016 -0.00010 0.00034 0.00000 0.00000 87 4ZZ -0.00010 0.00002 -0.00013 -0.00000 -0.00000 88 4XY -0.00012 -0.00012 0.00025 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00002 -0.00011 90 4YZ 0.00000 -0.00000 0.00000 -0.00050 -0.00011 91 7 C 1S 0.00118 0.00165 -0.00452 -0.00000 0.00000 92 2S -0.00321 -0.00398 0.00906 0.00000 -0.00000 93 2PX -0.00250 -0.00523 0.00907 0.00000 -0.00000 94 2PY -0.01453 -0.00195 -0.00245 -0.00000 -0.00000 95 2PZ -0.00000 -0.00000 -0.00000 -0.01392 -0.00377 96 3S -0.00531 -0.00198 0.00723 0.00000 -0.00000 97 3PX -0.00243 -0.00096 0.00179 0.00000 -0.00000 98 3PY -0.00360 -0.00020 -0.00070 -0.00000 -0.00000 99 3PZ -0.00000 -0.00000 -0.00000 -0.01032 -0.00216 100 4XX -0.00084 -0.00025 -0.00034 -0.00000 -0.00000 101 4YY 0.00073 0.00003 0.00010 0.00000 0.00000 102 4ZZ 0.00025 0.00026 -0.00034 0.00000 0.00000 103 4XY 0.00014 -0.00038 0.00034 0.00000 -0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00013 105 4YZ 0.00000 0.00000 0.00000 0.00036 0.00006 106 8 H 1S -0.00509 0.00075 -0.00293 -0.00000 -0.00000 107 2S -0.00448 0.00119 -0.00504 -0.00000 -0.00000 108 9 H 1S -0.00278 -0.00001 -0.00120 -0.00000 -0.00000 109 2S -0.00343 -0.00016 -0.00060 -0.00000 -0.00000 110 10 H 1S 0.00185 -0.00010 -0.00006 0.00000 0.00000 111 2S 0.00301 -0.00023 -0.00004 0.00000 0.00000 112 11 H 1S -0.00275 -0.00006 0.00121 0.00000 -0.00000 113 2S -0.00334 -0.00023 0.00060 0.00000 -0.00000 114 12 H 1S -0.00495 0.00077 0.00327 0.00000 -0.00000 115 2S -0.00458 0.00128 0.00529 0.00000 -0.00000 116 13 H 1S 0.00030 0.00095 0.00381 0.00062 0.00579 117 2S -0.00238 0.00080 0.00191 0.00124 0.00253 118 14 H 1S 0.00030 0.00081 -0.00777 -0.00000 0.00000 119 2S -0.00329 0.00074 -0.00390 -0.00000 -0.00000 120 15 H 1S 0.00030 0.00095 0.00381 -0.00062 -0.00579 121 2S -0.00238 0.00080 0.00191 -0.00124 -0.00253 31 32 33 34 35 31 3 C 1S 2.05163 32 2S -0.06323 0.33116 33 2PX -0.00617 0.00592 0.41016 34 2PY 0.00347 -0.01482 0.01503 0.41505 35 2PZ 0.00000 -0.00000 0.00000 0.00000 0.33859 36 3S -0.16719 0.25914 0.03133 0.00022 -0.00000 37 3PX -0.00201 0.02244 0.11319 -0.01417 -0.00000 38 3PY -0.00841 0.02225 0.03893 0.15771 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00000 0.22840 40 4XX -0.01942 0.00107 0.00469 0.01558 0.00000 41 4YY -0.01828 -0.00054 0.00138 -0.01025 -0.00000 42 4ZZ -0.01090 -0.01642 -0.00066 -0.00123 -0.00000 43 4XY -0.00218 0.00375 0.02045 -0.00017 -0.00000 44 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00696 45 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 46 4 C 1S 0.01647 -0.03396 0.00205 0.07462 0.00000 47 2S -0.03339 0.06012 -0.00290 -0.15662 -0.00000 48 2PX 0.00170 0.00139 0.01614 -0.00061 0.00000 49 2PY -0.08058 0.17208 -0.00407 -0.31075 -0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00000 0.22081 51 3S -0.00173 0.03430 -0.00608 -0.10033 -0.00000 52 3PX -0.00206 -0.00738 0.02132 -0.00186 0.00000 53 3PY -0.01593 0.04844 0.01755 -0.07211 -0.00000 54 3PZ -0.00000 0.00000 0.00000 -0.00000 0.13445 55 4XX 0.00327 -0.00791 0.00012 0.01176 0.00000 56 4YY -0.00683 0.01248 0.00005 -0.00744 -0.00000 57 4ZZ 0.00190 -0.00450 0.00045 0.00613 0.00000 58 4XY -0.00038 0.00034 0.01212 0.00174 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00058 60 4YZ -0.00000 0.00000 0.00000 -0.00000 0.01234 61 5 C 1S -0.00296 0.00834 -0.00489 -0.01377 -0.00000 62 2S 0.00806 -0.01949 0.01220 0.03614 0.00000 63 2PX 0.00894 -0.02613 0.01438 0.03357 0.00000 64 2PY 0.01228 -0.03182 0.00844 0.04415 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00317 66 3S -0.00442 -0.01006 0.03873 0.03502 0.00000 67 3PX 0.00500 -0.01360 0.02797 0.03822 0.00000 68 3PY -0.00201 -0.00780 0.00274 0.00343 0.00000 69 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00688 70 4XX 0.00112 -0.00247 -0.00001 0.00383 0.00000 71 4YY -0.00179 0.00430 -0.00110 -0.00936 -0.00000 72 4ZZ 0.00011 0.00011 0.00018 0.00020 0.00000 73 4XY -0.00108 0.00203 -0.00104 -0.00589 -0.00000 74 4XZ -0.00000 0.00000 0.00000 -0.00000 0.01090 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00248 76 6 C 1S -0.00300 0.00494 -0.00610 -0.00525 -0.00000 77 2S 0.00512 -0.01054 0.01293 0.01184 0.00000 78 2PX 0.00719 -0.01464 0.01072 0.02438 0.00000 79 2PY 0.00236 -0.00415 0.02079 -0.01280 -0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.13214 81 3S 0.02050 -0.02635 0.04184 0.01910 0.00000 82 3PX 0.00922 -0.01157 0.00482 0.01391 0.00000 83 3PY 0.00515 -0.00528 0.01389 -0.01876 -0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.09950 85 4XX 0.00013 -0.00062 -0.00074 0.00205 0.00000 86 4YY -0.00015 0.00045 0.00102 -0.00246 -0.00000 87 4ZZ -0.00040 0.00043 -0.00024 -0.00010 -0.00000 88 4XY 0.00030 -0.00096 0.00114 -0.00126 -0.00000 89 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00110 90 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00171 91 7 C 1S -0.00329 0.00865 -0.01514 0.00307 0.00000 92 2S 0.00859 -0.02032 0.03797 -0.01001 -0.00000 93 2PX 0.01475 -0.03683 0.05263 -0.01171 -0.00000 94 2PY 0.00312 -0.01060 0.01318 0.00311 -0.00000 95 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.05286 96 3S -0.00291 -0.01067 0.04517 0.03159 0.00000 97 3PX -0.00027 -0.00931 0.01988 0.02339 0.00000 98 3PY 0.00860 -0.01248 0.03578 -0.01344 -0.00000 99 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.06149 100 4XX -0.00148 0.00316 -0.00910 0.00302 0.00000 101 4YY 0.00089 -0.00151 0.00402 -0.00121 0.00000 102 4ZZ 0.00002 0.00020 -0.00016 -0.00004 0.00000 103 4XY 0.00075 -0.00174 0.00320 -0.00141 0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00707 105 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00787 106 8 H 1S -0.00684 0.01485 -0.02911 0.01167 0.00000 107 2S -0.01059 0.02111 -0.05543 0.02546 0.00000 108 9 H 1S -0.00063 0.00056 -0.00306 -0.00274 -0.00000 109 2S 0.00146 -0.00260 -0.00108 -0.00421 -0.00000 110 10 H 1S -0.00831 0.01992 -0.00270 -0.03423 -0.00000 111 2S -0.01137 0.02484 -0.00939 -0.05563 -0.00000 112 11 H 1S 0.01393 -0.03022 -0.01509 0.04150 0.00000 113 2S 0.01520 -0.02783 -0.03076 0.06542 0.00000 114 12 H 1S -0.06081 0.11487 0.23372 0.13010 0.00000 115 2S -0.01191 0.02130 0.19040 0.10869 0.00000 116 13 H 1S 0.00252 -0.00560 0.00414 -0.00771 -0.02683 117 2S 0.00102 -0.00236 0.01223 0.00179 -0.01394 118 14 H 1S -0.00805 0.01777 -0.01879 0.02641 0.00000 119 2S -0.00776 0.01637 -0.02611 0.03940 0.00000 120 15 H 1S 0.00252 -0.00560 0.00414 -0.00771 0.02683 121 2S 0.00102 -0.00236 0.01223 0.00179 0.01394 36 37 38 39 40 36 3S 0.23491 37 3PX 0.01676 0.03935 38 3PY 0.02201 0.00368 0.07158 39 3PZ 0.00000 0.00000 0.00000 0.15621 40 4XX 0.00286 0.00056 0.00545 0.00000 0.00112 41 4YY -0.00070 0.00062 -0.00289 -0.00000 -0.00039 42 4ZZ -0.01190 -0.00099 -0.00187 -0.00000 -0.00004 43 4XY 0.00598 0.00469 0.00263 0.00000 0.00029 44 4XZ 0.00000 0.00000 0.00000 -0.00414 0.00000 45 4YZ -0.00000 -0.00000 -0.00000 -0.00221 -0.00000 46 4 C 1S 0.00518 -0.00392 0.01245 0.00000 0.00272 47 2S 0.02138 -0.00387 -0.04078 -0.00000 -0.00668 48 2PX -0.03852 0.03366 -0.02198 -0.00000 -0.00009 49 2PY 0.13815 0.02962 -0.10810 -0.00000 -0.01029 50 2PZ 0.00000 0.00000 -0.00000 0.15204 -0.00000 51 3S 0.00073 -0.00617 -0.01955 -0.00000 -0.00560 52 3PX -0.01983 0.01449 -0.00641 0.00000 -0.00006 53 3PY 0.03609 0.01447 -0.02071 0.00000 -0.00260 54 3PZ 0.00000 0.00000 0.00000 0.09384 -0.00000 55 4XX -0.00848 -0.00101 0.00449 0.00000 0.00036 56 4YY 0.01096 0.00166 -0.00265 0.00000 -0.00014 57 4ZZ -0.00221 0.00016 0.00144 0.00000 0.00025 58 4XY 0.00394 0.00230 0.00200 0.00000 0.00022 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 -0.00000 0.00840 -0.00000 61 5 C 1S -0.00556 0.00842 -0.00510 -0.00000 -0.00024 62 2S -0.00798 -0.00811 0.01945 0.00000 0.00083 63 2PX 0.01006 -0.02219 0.02255 0.00000 0.00127 64 2PY -0.06074 -0.01929 0.05096 0.00000 0.00070 65 2PZ -0.00000 -0.00000 0.00000 -0.00449 0.00000 66 3S 0.00843 0.00153 0.01993 0.00000 0.00068 67 3PX -0.00285 0.00068 0.01765 0.00000 0.00197 68 3PY -0.01880 -0.00477 0.01260 0.00000 -0.00019 69 3PZ -0.00000 -0.00000 0.00000 -0.00814 0.00000 70 4XX -0.00339 -0.00092 0.00213 0.00000 0.00009 71 4YY 0.00438 0.00148 -0.00469 -0.00000 -0.00030 72 4ZZ 0.00012 0.00029 -0.00015 0.00000 0.00002 73 4XY 0.00372 -0.00158 -0.00165 0.00000 -0.00021 74 4XZ 0.00000 -0.00000 0.00000 0.00806 -0.00000 75 4YZ 0.00000 0.00000 -0.00000 0.00127 -0.00000 76 6 C 1S 0.02337 -0.01100 -0.00859 -0.00000 -0.00007 77 2S -0.03567 0.01645 0.01268 0.00000 -0.00006 78 2PX -0.05862 0.01160 0.01530 0.00000 0.00072 79 2PY -0.02819 0.02423 -0.00011 -0.00000 -0.00117 80 2PZ -0.00000 0.00000 -0.00000 -0.10891 -0.00000 81 3S -0.04535 0.01947 0.01748 0.00000 0.00029 82 3PX -0.02425 0.00281 0.00506 -0.00000 0.00087 83 3PY -0.00877 0.00653 -0.00169 -0.00000 -0.00130 84 3PZ -0.00000 -0.00000 -0.00000 -0.07907 -0.00000 85 4XX 0.00083 -0.00192 0.00156 0.00000 0.00008 86 4YY 0.00072 0.00125 -0.00184 -0.00000 0.00001 87 4ZZ 0.00117 -0.00037 -0.00037 -0.00000 -0.00002 88 4XY -0.00010 -0.00004 -0.00104 -0.00000 0.00024 89 4XZ -0.00000 0.00000 -0.00000 0.00048 0.00000 90 4YZ 0.00000 0.00000 -0.00000 -0.00199 -0.00000 91 7 C 1S -0.00374 0.00069 0.00758 0.00000 -0.00151 92 2S -0.00855 0.00833 -0.01057 -0.00000 0.00325 93 2PX -0.04857 0.02166 -0.03403 -0.00000 0.00917 94 2PY 0.03714 -0.02739 -0.00796 -0.00000 0.00319 95 2PZ 0.00000 -0.00000 -0.00000 -0.06118 0.00000 96 3S 0.00202 0.01139 0.00503 0.00000 0.00382 97 3PX -0.01377 0.00628 0.00221 -0.00000 0.00351 98 3PY 0.00439 -0.00190 -0.00124 -0.00000 0.00015 99 3PZ 0.00000 -0.00000 -0.00000 -0.05830 -0.00000 100 4XX 0.00405 -0.00374 0.00033 0.00000 0.00015 101 4YY -0.00291 0.00207 0.00044 0.00000 -0.00018 102 4ZZ -0.00001 0.00011 0.00027 0.00000 -0.00018 103 4XY -0.00121 0.00126 -0.00220 -0.00000 0.00039 104 4XZ -0.00000 0.00000 -0.00000 0.00422 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00565 -0.00000 106 8 H 1S 0.03544 -0.02208 0.01497 0.00000 -0.00270 107 2S 0.02958 -0.02599 0.01910 0.00000 -0.00251 108 9 H 1S 0.02243 -0.00856 -0.00226 -0.00000 0.00060 109 2S 0.02096 -0.01133 -0.00377 -0.00000 0.00103 110 10 H 1S 0.03824 0.01082 -0.03093 -0.00000 -0.00087 111 2S 0.03180 0.01112 -0.03522 -0.00000 -0.00167 112 11 H 1S -0.06018 0.00075 0.00767 0.00000 0.00052 113 2S -0.04889 -0.00381 0.01534 0.00000 0.00162 114 12 H 1S 0.11357 0.06334 0.07786 0.00000 0.00866 115 2S 0.03736 0.04358 0.05818 0.00000 0.00736 116 13 H 1S 0.00111 -0.00348 -0.00423 -0.01423 0.00041 117 2S 0.00493 -0.00101 -0.00048 -0.00587 0.00086 118 14 H 1S 0.00730 -0.00044 0.01776 0.00000 0.00048 119 2S 0.01342 -0.00843 0.01825 0.00000 0.00077 120 15 H 1S 0.00111 -0.00348 -0.00423 0.01423 0.00041 121 2S 0.00493 -0.00101 -0.00048 0.00587 0.00086 41 42 43 44 45 41 4YY 0.00077 42 4ZZ 0.00017 0.00095 43 4XY 0.00002 -0.00023 0.00162 44 4XZ -0.00000 -0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 -0.00000 -0.00025 0.00059 46 4 C 1S -0.00643 0.00168 0.00001 -0.00000 -0.00000 47 2S 0.01114 -0.00400 0.00028 0.00000 0.00000 48 2PX -0.00043 0.00092 -0.01361 -0.00000 0.00000 49 2PY 0.00408 -0.00569 0.00255 0.00000 -0.00000 50 2PZ -0.00000 -0.00000 0.00000 0.00023 -0.01171 51 3S 0.00906 -0.00267 -0.00072 -0.00000 0.00000 52 3PX 0.00065 0.00055 -0.00387 -0.00000 0.00000 53 3PY 0.00079 -0.00165 0.00181 0.00000 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 0.00072 -0.00789 55 4XX -0.00003 0.00026 -0.00025 -0.00000 0.00000 56 4YY 0.00000 -0.00049 0.00007 -0.00000 -0.00000 57 4ZZ -0.00046 0.00028 0.00000 -0.00000 -0.00000 58 4XY -0.00009 -0.00004 0.00121 0.00000 -0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00035 60 4YZ -0.00000 -0.00000 -0.00000 -0.00031 0.00007 61 5 C 1S -0.00046 0.00015 -0.00190 -0.00000 -0.00000 62 2S 0.00099 -0.00001 0.00411 0.00000 0.00000 63 2PX 0.00328 -0.00037 0.00804 0.00000 0.00000 64 2PY 0.00320 -0.00035 0.00575 0.00000 0.00000 65 2PZ -0.00000 -0.00000 0.00000 0.00325 -0.01113 66 3S 0.00043 0.00004 0.00488 0.00000 -0.00000 67 3PX 0.00011 -0.00002 0.00347 0.00000 -0.00000 68 3PY 0.00129 -0.00010 0.00169 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00253 -0.00733 70 4XX 0.00018 0.00003 -0.00015 -0.00000 0.00000 71 4YY -0.00001 -0.00009 -0.00006 -0.00000 -0.00000 72 4ZZ -0.00010 0.00003 -0.00014 -0.00000 -0.00000 73 4XY 0.00033 -0.00013 0.00037 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00029 75 4YZ -0.00000 -0.00000 -0.00000 -0.00003 -0.00027 76 6 C 1S 0.00002 -0.00041 0.00016 0.00000 -0.00000 77 2S -0.00002 0.00048 -0.00068 -0.00000 0.00000 78 2PX -0.00091 0.00027 -0.00123 -0.00000 -0.00000 79 2PY 0.00096 0.00010 0.00164 0.00000 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00017 -0.00232 81 3S 0.00045 0.00104 0.00043 0.00000 0.00000 82 3PX -0.00067 0.00025 -0.00037 -0.00000 -0.00000 83 3PY 0.00113 0.00021 0.00184 0.00000 0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00071 -0.00171 85 4XX 0.00008 -0.00003 0.00028 0.00000 -0.00000 86 4YY -0.00009 0.00001 -0.00009 -0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00004 -0.00000 0.00000 88 4XY -0.00004 -0.00000 0.00022 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00007 -0.00037 90 4YZ 0.00000 0.00000 -0.00000 -0.00031 0.00045 91 7 C 1S 0.00087 0.00003 -0.00073 -0.00000 0.00000 92 2S -0.00149 0.00019 0.00172 0.00000 -0.00000 93 2PX -0.00424 0.00019 0.00322 0.00000 -0.00000 94 2PY -0.00115 -0.00007 0.00125 -0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00712 0.00775 96 3S -0.00262 0.00007 0.00076 0.00000 -0.00000 97 3PX -0.00195 -0.00004 0.00102 -0.00000 -0.00000 98 3PY 0.00064 0.00039 0.00210 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00427 0.00562 100 4XX -0.00017 -0.00018 -0.00040 -0.00000 -0.00000 101 4YY 0.00018 0.00009 0.00009 0.00000 0.00000 102 4ZZ 0.00009 0.00004 -0.00002 -0.00000 0.00000 103 4XY -0.00010 0.00002 0.00016 -0.00000 -0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00039 0.00025 105 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00032 106 8 H 1S 0.00103 -0.00034 -0.00166 -0.00000 0.00000 107 2S 0.00058 -0.00060 -0.00293 -0.00000 0.00000 108 9 H 1S 0.00015 -0.00002 0.00088 0.00000 0.00000 109 2S 0.00004 -0.00011 0.00193 0.00000 -0.00000 110 10 H 1S -0.00127 -0.00004 -0.00167 -0.00000 -0.00000 111 2S -0.00065 -0.00021 -0.00198 -0.00000 -0.00000 112 11 H 1S 0.00245 0.00076 -0.00909 -0.00000 0.00000 113 2S -0.00049 0.00098 -0.00783 -0.00000 0.00000 114 12 H 1S -0.00252 -0.00643 0.01380 0.00000 -0.00000 115 2S -0.00230 -0.00209 0.01157 0.00000 -0.00000 116 13 H 1S -0.00014 0.00027 0.00065 0.00118 -0.00073 117 2S -0.00047 -0.00002 0.00114 0.00155 -0.00171 118 14 H 1S -0.00194 -0.00056 0.00009 -0.00000 -0.00000 119 2S -0.00147 -0.00076 -0.00086 -0.00000 -0.00000 120 15 H 1S -0.00014 0.00027 0.00065 -0.00118 0.00073 121 2S -0.00047 -0.00002 0.00114 -0.00155 0.00171 46 47 48 49 50 46 4 C 1S 2.05191 47 2S -0.06471 0.33544 48 2PX -0.00381 0.00191 0.43274 49 2PY 0.00577 -0.00789 -0.00784 0.40667 50 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.32080 51 3S -0.16676 0.26261 0.01449 -0.03407 -0.00000 52 3PX -0.00247 0.02080 0.14322 -0.01682 -0.00000 53 3PY 0.00432 -0.01887 -0.00834 0.11256 0.00000 54 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.20723 55 4XX -0.01999 0.00236 0.00458 -0.01706 -0.00000 56 4YY -0.01749 -0.00209 0.00210 0.01423 0.00000 57 4ZZ -0.01105 -0.01619 -0.00084 0.00042 0.00000 58 4XY 0.00231 -0.00428 -0.01868 0.00090 0.00000 59 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00720 60 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00469 61 5 C 1S 0.01596 -0.03232 0.06746 0.03746 0.00000 62 2S -0.03253 0.05720 -0.13964 -0.08088 -0.00000 63 2PX -0.06678 0.14176 -0.23626 -0.14461 -0.00000 64 2PY -0.04039 0.08070 -0.14381 -0.06834 0.00000 65 2PZ -0.00000 0.00000 -0.00000 0.00000 0.21570 66 3S 0.00554 0.01822 -0.12037 -0.05029 -0.00000 67 3PX -0.00954 0.02706 -0.06674 -0.06526 -0.00000 68 3PY -0.00421 0.02568 -0.03773 -0.00910 0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00000 0.13639 70 4XX -0.00458 0.00751 0.00409 -0.00858 -0.00000 71 4YY 0.00090 -0.00281 0.00034 0.01132 0.00000 72 4ZZ 0.00176 -0.00417 0.00566 0.00252 0.00000 73 4XY -0.00479 0.00972 -0.01219 0.00061 0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00973 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00677 76 6 C 1S -0.00313 0.00854 -0.01471 -0.00080 0.00000 77 2S 0.00853 -0.02025 0.03927 0.00360 -0.00000 78 2PX 0.01468 -0.03913 0.05690 0.01275 0.00000 79 2PY -0.00081 0.00359 -0.01256 -0.00116 0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00590 81 3S -0.00573 -0.00677 0.04208 -0.01937 -0.00000 82 3PX 0.00060 -0.01203 0.02217 -0.00796 -0.00000 83 3PY -0.00785 0.01200 -0.03747 0.00749 0.00000 84 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00083 85 4XX -0.00185 0.00405 -0.01021 -0.00395 -0.00000 86 4YY 0.00111 -0.00213 0.00461 0.00252 -0.00000 87 4ZZ 0.00010 0.00009 0.00042 0.00003 -0.00000 88 4XY -0.00090 0.00223 -0.00326 -0.00149 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00767 90 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00787 91 7 C 1S -0.00300 0.00514 -0.00708 0.00243 0.00000 92 2S 0.00501 -0.01068 0.01438 -0.00459 -0.00000 93 2PX 0.00623 -0.01355 0.01074 -0.02175 -0.00000 94 2PY -0.00522 0.01179 -0.02469 -0.01300 -0.00000 95 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.13029 96 3S 0.02276 -0.03446 0.05953 -0.02472 -0.00000 97 3PX 0.01047 -0.01556 0.01237 -0.02157 -0.00000 98 3PY -0.00920 0.01389 -0.01551 0.00323 -0.00000 99 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.10871 100 4XX -0.00009 -0.00001 -0.00074 -0.00107 -0.00000 101 4YY 0.00002 -0.00001 0.00098 0.00100 -0.00000 102 4ZZ -0.00041 0.00048 -0.00028 0.00009 -0.00000 103 4XY -0.00018 0.00070 -0.00122 -0.00155 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00011 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00237 106 8 H 1S -0.00145 0.00316 -0.00280 0.00549 0.00000 107 2S 0.00113 -0.00130 0.00055 0.00010 0.00000 108 9 H 1S -0.00815 0.01954 -0.03205 -0.01369 -0.00000 109 2S -0.01159 0.02510 -0.05700 -0.01813 -0.00000 110 10 H 1S 0.01329 -0.02864 0.02774 0.03653 0.00000 111 2S 0.01459 -0.02624 0.04213 0.06468 0.00000 112 11 H 1S -0.06289 0.12192 0.23429 -0.13192 -0.00000 113 2S -0.01441 0.02882 0.17854 -0.09636 -0.00000 114 12 H 1S 0.01138 -0.02640 -0.02072 -0.03780 -0.00000 115 2S 0.01353 -0.02552 -0.04356 -0.07460 -0.00000 116 13 H 1S -0.00053 0.00108 -0.00026 0.00178 0.00747 117 2S 0.00001 -0.00014 -0.00382 -0.00424 0.02422 118 14 H 1S 0.00303 -0.00832 0.00179 -0.01515 -0.00000 119 2S 0.00348 -0.00869 0.00520 -0.02369 -0.00000 120 15 H 1S -0.00053 0.00108 -0.00026 0.00178 -0.00747 121 2S 0.00001 -0.00014 -0.00382 -0.00424 -0.02422 51 52 53 54 55 51 3S 0.22509 52 3PX 0.01986 0.05043 53 3PY -0.02196 -0.00661 0.03664 54 3PZ -0.00000 0.00000 0.00000 0.13482 55 4XX 0.00455 0.00225 -0.00399 -0.00000 0.00133 56 4YY -0.00253 -0.00001 0.00357 0.00000 -0.00068 57 4ZZ -0.01168 -0.00123 0.00076 0.00000 -0.00004 58 4XY -0.00504 -0.00586 0.00110 0.00000 -0.00037 59 4XZ -0.00000 -0.00000 0.00000 -0.00462 -0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00270 -0.00000 61 5 C 1S 0.00417 0.00861 0.00607 0.00000 -0.00417 62 2S 0.02345 -0.03653 -0.00957 -0.00000 0.00714 63 2PX 0.10935 -0.06338 -0.05903 -0.00000 -0.00257 64 2PY 0.10202 -0.04284 -0.00161 0.00000 0.01040 65 2PZ 0.00000 -0.00000 0.00000 0.14026 0.00000 66 3S -0.00862 -0.03153 -0.00070 0.00000 0.00418 67 3PX 0.01948 -0.01676 -0.02131 -0.00000 -0.00002 68 3PY 0.03299 -0.01130 0.00238 0.00000 0.00253 69 3PZ 0.00000 0.00000 0.00000 0.08937 0.00000 70 4XX 0.00863 0.00176 -0.00285 -0.00000 0.00064 71 4YY -0.00601 0.00008 0.00297 0.00000 -0.00077 72 4ZZ -0.00217 0.00145 0.00025 0.00000 -0.00027 73 4XY 0.00748 -0.00362 -0.00119 0.00000 -0.00039 74 4XZ 0.00000 -0.00000 0.00000 0.00645 -0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00422 -0.00000 76 6 C 1S -0.00557 -0.00030 -0.00756 -0.00000 -0.00185 77 2S -0.00704 0.01148 0.01145 0.00000 0.00405 78 2PX -0.04251 0.02246 0.03735 0.00000 0.01021 79 2PY -0.02000 0.00634 0.00606 0.00000 -0.00393 80 2PZ -0.00000 0.00000 0.00000 -0.00141 -0.00000 81 3S 0.01287 0.01355 0.00322 0.00000 0.00463 82 3PX -0.01430 0.00922 0.00777 0.00000 0.00360 83 3PY 0.00361 -0.00835 0.00507 0.00000 -0.00142 84 3PZ 0.00000 -0.00000 0.00000 -0.00303 -0.00000 85 4XX 0.00466 -0.00353 -0.00136 0.00000 0.00027 86 4YY -0.00352 0.00175 0.00037 -0.00000 -0.00036 87 4ZZ -0.00003 0.00013 -0.00032 -0.00000 -0.00017 88 4XY 0.00238 -0.00128 -0.00194 -0.00000 -0.00031 89 4XZ 0.00000 -0.00000 -0.00000 0.00493 -0.00000 90 4YZ -0.00000 0.00000 -0.00000 -0.00562 -0.00000 91 7 C 1S 0.02006 -0.00946 0.00481 0.00000 0.00013 92 2S -0.02590 0.01211 -0.00483 -0.00000 -0.00061 93 2PX -0.03982 0.00395 -0.01291 -0.00000 0.00075 94 2PY 0.02056 -0.01159 -0.01663 -0.00000 0.00204 95 2PZ 0.00000 -0.00000 -0.00000 -0.09827 0.00000 96 3S -0.04389 0.02596 -0.00660 -0.00000 0.00064 97 3PX -0.01740 0.00332 -0.00469 -0.00000 0.00180 98 3PY 0.01890 -0.00425 0.00001 -0.00000 0.00139 99 3PZ 0.00000 -0.00000 -0.00000 -0.07899 0.00000 100 4XX 0.00036 -0.00074 -0.00118 -0.00000 0.00007 101 4YY 0.00047 0.00059 0.00106 0.00000 0.00008 102 4ZZ 0.00099 -0.00030 0.00016 -0.00000 -0.00003 103 4XY -0.00028 -0.00047 -0.00179 -0.00000 -0.00029 104 4XZ -0.00000 -0.00000 -0.00000 -0.00064 -0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00171 0.00000 106 8 H 1S 0.01530 -0.00032 0.00164 0.00000 0.00083 107 2S 0.01430 -0.00230 0.00245 0.00000 0.00186 108 9 H 1S 0.03184 -0.01572 -0.02013 -0.00000 -0.00238 109 2S 0.02912 -0.02166 -0.01970 -0.00000 -0.00234 110 10 H 1S -0.05801 0.00980 0.00523 0.00000 -0.00483 111 2S -0.04657 0.01257 0.01216 0.00000 -0.00591 112 11 H 1S 0.11506 0.08790 -0.04489 -0.00000 0.00963 113 2S 0.03693 0.06215 -0.02842 -0.00000 0.00739 114 12 H 1S -0.02293 -0.00122 0.00375 0.00000 0.00062 115 2S -0.02055 -0.00766 -0.01050 -0.00000 0.00232 116 13 H 1S -0.00142 0.00029 -0.00113 0.00580 -0.00002 117 2S -0.00228 -0.00077 -0.00243 0.01768 0.00018 118 14 H 1S 0.00250 -0.00476 -0.00122 -0.00000 0.00046 119 2S -0.00090 -0.00110 -0.00517 -0.00000 0.00121 120 15 H 1S -0.00142 0.00029 -0.00113 -0.00580 -0.00002 121 2S -0.00228 -0.00077 -0.00243 -0.01768 0.00018 56 57 58 59 60 56 4YY 0.00109 57 4ZZ 0.00019 0.00092 58 4XY 0.00013 0.00023 0.00143 59 4XZ 0.00000 0.00000 0.00000 0.00035 60 4YZ 0.00000 0.00000 0.00000 0.00014 0.00052 61 5 C 1S 0.00042 0.00177 -0.00499 -0.00000 0.00000 62 2S -0.00245 -0.00419 0.00965 0.00000 -0.00000 63 2PX -0.00239 -0.00489 0.01016 0.00000 -0.00000 64 2PY -0.01284 -0.00377 -0.00164 -0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 -0.01038 -0.00466 66 3S -0.00083 -0.00210 0.00996 0.00000 -0.00000 67 3PX -0.00124 -0.00088 0.00372 0.00000 -0.00000 68 3PY -0.00391 -0.00113 -0.00123 -0.00000 -0.00000 69 3PZ -0.00000 -0.00000 -0.00000 -0.00666 -0.00334 70 4XX -0.00058 -0.00032 -0.00054 -0.00000 -0.00000 71 4YY 0.00088 0.00010 0.00040 0.00000 0.00000 72 4ZZ 0.00006 0.00028 -0.00038 -0.00000 0.00000 73 4XY 0.00010 -0.00035 0.00045 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00039 75 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00004 76 6 C 1S 0.00111 0.00010 0.00091 0.00000 0.00000 77 2S -0.00213 0.00009 -0.00227 -0.00000 -0.00000 78 2PX -0.00463 -0.00041 -0.00326 -0.00000 -0.00000 79 2PY 0.00252 0.00002 0.00144 0.00000 0.00000 80 2PZ -0.00000 -0.00000 -0.00000 -0.00773 -0.00802 81 3S -0.00352 -0.00003 -0.00231 -0.00000 -0.00000 82 3PX -0.00180 -0.00011 -0.00125 -0.00000 -0.00000 83 3PY 0.00039 -0.00033 0.00197 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00499 -0.00573 85 4XX -0.00036 -0.00017 0.00031 0.00000 -0.00000 86 4YY 0.00040 0.00010 0.00004 0.00000 0.00000 87 4ZZ 0.00010 0.00003 0.00001 0.00000 0.00000 88 4XY -0.00004 -0.00001 0.00004 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 -0.00000 -0.00035 -0.00012 90 4YZ 0.00000 0.00000 0.00000 0.00012 0.00002 91 7 C 1S -0.00014 -0.00040 -0.00032 -0.00000 -0.00000 92 2S 0.00043 0.00044 0.00102 0.00000 0.00000 93 2PX -0.00096 0.00019 0.00114 0.00000 -0.00000 94 2PY -0.00247 -0.00010 0.00135 0.00000 -0.00000 95 2PZ -0.00000 -0.00000 0.00000 -0.00113 -0.00173 96 3S 0.00082 0.00115 -0.00002 0.00000 0.00000 97 3PX -0.00116 0.00032 -0.00013 -0.00000 -0.00000 98 3PY -0.00179 -0.00039 0.00112 0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 -0.00047 -0.00200 100 4XX 0.00001 -0.00002 -0.00024 -0.00000 0.00000 101 4YY -0.00009 0.00000 0.00003 0.00000 0.00000 102 4ZZ 0.00001 -0.00000 0.00000 0.00000 0.00000 103 4XY 0.00010 0.00003 0.00022 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00007 0.00031 105 4YZ 0.00000 0.00000 0.00000 0.00037 0.00046 106 8 H 1S -0.00034 -0.00003 -0.00080 -0.00000 -0.00000 107 2S -0.00084 -0.00010 -0.00209 -0.00000 -0.00000 108 9 H 1S 0.00015 -0.00005 0.00107 0.00000 0.00000 109 2S -0.00010 -0.00032 0.00221 0.00000 -0.00000 110 10 H 1S 0.00777 0.00078 0.00490 0.00000 0.00000 111 2S 0.00699 0.00106 0.00190 0.00000 0.00000 112 11 H 1S -0.00428 -0.00617 -0.01294 -0.00000 -0.00000 113 2S -0.00333 -0.00197 -0.00993 -0.00000 -0.00000 114 12 H 1S 0.00198 0.00047 0.00859 0.00000 0.00000 115 2S -0.00163 0.00096 0.00786 0.00000 -0.00000 116 13 H 1S -0.00009 -0.00003 0.00007 -0.00057 -0.00154 117 2S -0.00024 0.00000 0.00046 -0.00079 -0.00106 118 14 H 1S 0.00039 -0.00011 -0.00086 -0.00000 0.00000 119 2S -0.00023 0.00003 -0.00119 -0.00000 -0.00000 120 15 H 1S -0.00009 -0.00003 0.00007 0.00057 0.00154 121 2S -0.00024 0.00000 0.00046 0.00079 0.00106 61 62 63 64 65 61 5 C 1S 2.05226 62 2S -0.06541 0.33683 63 2PX -0.00003 0.00008 0.41239 64 2PY 0.00553 -0.00401 0.00007 0.43549 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.31063 66 3S -0.16890 0.26704 0.00012 -0.03404 -0.00000 67 3PX -0.00015 0.00031 0.12604 0.00022 0.00000 68 3PY 0.00437 -0.02738 -0.00007 0.14321 0.00000 69 3PZ 0.00000 -0.00000 0.00000 0.00000 0.20048 70 4XX -0.01638 -0.00419 0.00004 0.01335 0.00000 71 4YY -0.02099 0.00421 -0.00003 -0.02093 -0.00000 72 4ZZ -0.01109 -0.01617 -0.00001 0.00097 0.00000 73 4XY -0.00000 0.00001 0.01731 0.00003 -0.00000 74 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00006 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00872 76 6 C 1S 0.01597 -0.03254 0.06684 -0.04040 -0.00000 77 2S -0.03232 0.05716 -0.14188 0.08063 0.00000 78 2PX -0.06741 0.13954 -0.23609 0.14367 0.00000 79 2PY 0.03745 -0.08088 0.14423 -0.06833 -0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.21801 81 3S 0.00402 0.02376 -0.10912 0.10198 0.00000 82 3PX -0.00888 0.03712 -0.06336 0.04357 0.00000 83 3PY 0.00619 -0.00980 0.05913 -0.00189 0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00000 0.14240 85 4XX -0.00417 0.00714 0.00257 0.01041 0.00000 86 4YY 0.00042 -0.00245 0.00242 -0.01283 -0.00000 87 4ZZ 0.00177 -0.00419 0.00488 -0.00378 -0.00000 88 4XY 0.00496 -0.00960 0.01010 0.00169 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.01038 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00456 91 7 C 1S -0.00296 0.00801 -0.00907 0.01223 0.00000 92 2S 0.00828 -0.01928 0.02635 -0.03153 -0.00000 93 2PX 0.00473 -0.01181 0.01401 -0.00780 -0.00000 94 2PY -0.01380 0.03632 -0.03324 0.04438 0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00422 96 3S -0.00477 -0.00962 -0.00950 -0.06334 -0.00000 97 3PX -0.00806 0.00736 -0.02266 0.01826 0.00000 98 3PY -0.00473 0.01873 -0.02184 0.04966 0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00456 100 4XX -0.00023 0.00081 -0.00125 0.00067 0.00000 101 4YY -0.00045 0.00096 -0.00333 0.00316 -0.00000 102 4ZZ 0.00014 0.00000 0.00036 -0.00032 -0.00000 103 4XY 0.00192 -0.00414 0.00806 -0.00581 -0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00325 105 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.01134 106 8 H 1S -0.00762 0.01790 -0.02809 0.01931 0.00000 107 2S -0.01185 0.02489 -0.05017 0.03955 0.00000 108 9 H 1S 0.01248 -0.02756 0.04651 -0.00389 -0.00000 109 2S 0.01346 -0.02444 0.08088 -0.00037 -0.00000 110 10 H 1S -0.06250 0.12089 -0.00008 -0.27005 -0.00000 111 2S -0.01363 0.02714 -0.00016 -0.20497 -0.00000 112 11 H 1S 0.01253 -0.02767 -0.04660 -0.00405 0.00000 113 2S 0.01357 -0.02469 -0.08093 -0.00076 0.00000 114 12 H 1S -0.00763 0.01788 0.02820 0.01931 0.00000 115 2S -0.01194 0.02506 0.04981 0.03970 0.00000 116 13 H 1S 0.00015 -0.00033 -0.00042 -0.00059 0.02220 117 2S -0.00036 0.00118 0.00249 0.00461 0.02893 118 14 H 1S -0.00008 0.00042 -0.00008 0.00111 0.00000 119 2S -0.00152 0.00388 -0.00720 0.00934 0.00000 120 15 H 1S 0.00015 -0.00033 -0.00042 -0.00059 -0.02220 121 2S -0.00036 0.00118 0.00249 0.00461 -0.02893 66 67 68 69 70 66 3S 0.23123 67 3PX 0.00037 0.04460 68 3PY -0.03139 0.00005 0.04971 69 3PZ -0.00000 0.00000 0.00000 0.12993 70 4XX -0.00496 0.00003 0.00453 0.00000 0.00126 71 4YY 0.00647 -0.00006 -0.00680 -0.00000 -0.00097 72 4ZZ -0.01169 -0.00001 0.00151 0.00000 0.00031 73 4XY 0.00000 0.00409 -0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00006 -0.00000 75 4YZ 0.00000 0.00000 -0.00000 0.00548 -0.00000 76 6 C 1S 0.00535 0.00991 -0.00432 -0.00000 -0.00457 77 2S 0.01850 -0.02782 0.02588 0.00000 0.00749 78 2PX 0.12007 -0.06645 0.03781 0.00000 -0.00412 79 2PY -0.05021 0.06352 -0.00891 0.00000 -0.00855 80 2PZ -0.00000 0.00000 0.00000 0.13842 -0.00000 81 3S -0.00794 -0.02027 0.03295 0.00000 0.00860 82 3PX 0.03205 -0.01662 0.01152 0.00000 -0.00172 83 3PY -0.00087 0.02072 0.00223 0.00000 -0.00287 84 3PZ -0.00000 0.00000 0.00000 0.09114 -0.00000 85 4XX 0.00418 0.00008 0.00253 0.00000 0.00064 86 4YY -0.00084 0.00123 -0.00391 -0.00000 -0.00058 87 4ZZ -0.00212 0.00089 -0.00114 -0.00000 -0.00032 88 4XY -0.00989 0.00368 0.00123 0.00000 0.00054 89 4XZ -0.00000 0.00000 0.00000 0.00665 0.00000 90 4YZ -0.00000 0.00000 -0.00000 -0.00326 -0.00000 91 7 C 1S -0.00400 -0.00543 -0.00167 -0.00000 0.00112 92 2S -0.01047 0.01438 -0.00824 -0.00000 -0.00246 93 2PX -0.03793 0.02742 -0.00309 -0.00000 0.00005 94 2PY 0.03443 -0.03575 0.00268 0.00000 0.00383 95 2PZ 0.00000 -0.00000 0.00000 -0.00569 0.00000 96 3S 0.00595 0.00465 -0.01971 -0.00000 -0.00353 97 3PX -0.00216 0.00081 0.00431 0.00000 0.00084 98 3PY 0.01892 -0.01670 0.01184 0.00000 0.00202 99 3PZ 0.00000 -0.00000 0.00000 -0.00785 0.00000 100 4XX 0.00063 -0.00183 -0.00021 -0.00000 0.00009 101 4YY 0.00040 -0.00025 0.00126 -0.00000 0.00018 102 4ZZ 0.00009 -0.00003 -0.00006 -0.00000 0.00003 103 4XY -0.00488 0.00339 -0.00175 -0.00000 0.00015 104 4XZ -0.00000 0.00000 -0.00000 -0.00252 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 -0.00749 0.00000 106 8 H 1S 0.03242 -0.02716 0.00321 0.00000 0.00020 107 2S 0.03086 -0.03183 0.00919 0.00000 0.00107 108 9 H 1S -0.04418 0.01205 -0.00102 -0.00000 0.00815 109 2S -0.03321 0.02089 -0.00036 -0.00000 0.00500 110 10 H 1S 0.11829 -0.00015 -0.09696 -0.00000 -0.01054 111 2S 0.03688 -0.00031 -0.06757 -0.00000 -0.00811 112 11 H 1S -0.04451 -0.01194 -0.00098 0.00000 0.00814 113 2S -0.03359 -0.02059 -0.00033 0.00000 0.00497 114 12 H 1S 0.03308 0.02850 0.00331 -0.00000 0.00022 115 2S 0.03145 0.03276 0.00920 0.00000 0.00111 116 13 H 1S -0.00263 0.00024 -0.00030 0.01710 0.00008 117 2S 0.00008 0.00150 0.00141 0.02080 0.00034 118 14 H 1S -0.00261 -0.00101 -0.00364 -0.00000 0.00013 119 2S 0.00267 -0.00356 0.00098 0.00000 0.00060 120 15 H 1S -0.00263 0.00024 -0.00030 -0.01710 0.00008 121 2S 0.00008 0.00150 0.00141 -0.02080 0.00034 71 72 73 74 75 71 4YY 0.00177 72 4ZZ -0.00015 0.00091 73 4XY -0.00000 -0.00000 0.00106 74 4XZ 0.00000 -0.00000 0.00000 0.00060 75 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00028 76 6 C 1S 0.00090 0.00176 0.00479 0.00000 0.00000 77 2S -0.00281 -0.00417 -0.00972 -0.00000 -0.00000 78 2PX -0.00031 -0.00565 -0.01217 -0.00000 0.00000 79 2PY 0.01129 0.00250 -0.00065 -0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00000 -0.00975 0.00679 81 3S -0.00599 -0.00217 -0.00745 -0.00000 -0.00000 82 3PX -0.00018 -0.00146 -0.00361 -0.00000 0.00000 83 3PY 0.00303 0.00025 0.00120 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00644 0.00424 85 4XX -0.00077 -0.00027 0.00039 0.00000 -0.00000 86 4YY 0.00088 0.00006 -0.00010 -0.00000 0.00000 87 4ZZ 0.00011 0.00028 0.00035 -0.00000 0.00000 88 4XY -0.00041 0.00038 0.00045 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00001 0.00030 90 4YZ 0.00000 0.00000 -0.00000 -0.00038 -0.00004 91 7 C 1S -0.00178 0.00010 0.00106 0.00000 -0.00000 92 2S 0.00426 0.00012 -0.00200 -0.00000 0.00000 93 2PX 0.00102 -0.00018 -0.00108 -0.00000 0.00000 94 2PY -0.00938 0.00022 0.00596 0.00000 -0.00000 95 2PZ -0.00000 0.00000 0.00000 -0.01078 0.00248 96 3S 0.00471 0.00015 -0.00372 -0.00000 0.00000 97 3PX -0.00129 -0.00028 -0.00161 -0.00000 -0.00000 98 3PY -0.00446 -0.00013 0.00170 -0.00000 -0.00000 99 3PZ -0.00000 0.00000 0.00000 -0.00801 0.00125 100 4XX -0.00030 0.00002 0.00022 0.00000 -0.00000 101 4YY -0.00001 -0.00010 -0.00033 -0.00000 -0.00000 102 4ZZ -0.00010 0.00003 0.00013 0.00000 -0.00000 103 4XY 0.00006 0.00014 0.00036 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 105 4YZ -0.00000 -0.00000 -0.00000 0.00029 -0.00027 106 8 H 1S -0.00219 -0.00010 0.00073 0.00000 -0.00000 107 2S -0.00340 -0.00037 -0.00013 -0.00000 -0.00000 108 9 H 1S -0.00531 0.00069 0.00383 0.00000 -0.00000 109 2S -0.00407 0.00097 0.00555 0.00000 -0.00000 110 10 H 1S 0.01605 -0.00616 -0.00002 0.00000 0.00000 111 2S 0.01237 -0.00193 -0.00002 0.00000 0.00000 112 11 H 1S -0.00528 0.00069 -0.00383 -0.00000 -0.00000 113 2S -0.00402 0.00097 -0.00555 -0.00000 -0.00000 114 12 H 1S -0.00220 -0.00011 -0.00068 -0.00000 -0.00000 115 2S -0.00347 -0.00038 0.00017 -0.00000 -0.00000 116 13 H 1S -0.00017 0.00000 0.00028 0.00011 0.00009 117 2S -0.00064 -0.00001 0.00033 0.00080 0.00031 118 14 H 1S -0.00031 0.00003 -0.00056 -0.00000 -0.00000 119 2S -0.00121 -0.00003 -0.00064 -0.00000 -0.00000 120 15 H 1S -0.00017 0.00000 0.00028 -0.00011 -0.00009 121 2S -0.00064 -0.00001 0.00033 -0.00080 -0.00031 76 77 78 79 80 76 6 C 1S 2.05188 77 2S -0.06465 0.33531 78 2PX 0.00377 -0.00187 0.43251 79 2PY 0.00582 -0.00787 0.00803 0.40624 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.32191 81 3S -0.16648 0.26208 -0.01446 -0.03421 -0.00000 82 3PX 0.00286 -0.02155 0.14351 0.01506 0.00000 83 3PY 0.00415 -0.01850 0.00807 0.11336 0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00000 0.20799 85 4XX -0.02000 0.00237 -0.00460 -0.01709 -0.00000 86 4YY -0.01749 -0.00208 -0.00209 0.01429 0.00000 87 4ZZ -0.01106 -0.01618 0.00084 0.00041 0.00000 88 4XY -0.00230 0.00427 -0.01858 -0.00096 0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00725 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00459 91 7 C 1S 0.01647 -0.03329 -0.00164 -0.08054 -0.00000 92 2S -0.03389 0.05981 -0.00138 0.17172 0.00000 93 2PX -0.00193 0.00265 0.01667 0.00332 0.00000 94 2PY 0.07467 -0.15696 0.00041 -0.31124 -0.00000 95 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.21887 96 3S 0.00420 0.02311 0.03753 0.14330 0.00000 97 3PX 0.00337 0.00488 0.03397 -0.02665 -0.00000 98 3PY 0.01197 -0.03990 0.02125 -0.10488 -0.00000 99 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.15078 100 4XX 0.00272 -0.00668 0.00006 -0.01026 -0.00000 101 4YY -0.00645 0.01116 0.00045 0.00412 -0.00000 102 4ZZ 0.00170 -0.00403 -0.00091 -0.00579 -0.00000 103 4XY -0.00003 -0.00023 -0.01365 -0.00242 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00032 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.01185 106 8 H 1S 0.01140 -0.02656 0.02062 -0.03797 -0.00000 107 2S 0.01343 -0.02541 0.04390 -0.07406 -0.00000 108 9 H 1S -0.06286 0.12184 -0.23416 -0.13209 -0.00000 109 2S -0.01434 0.02865 -0.17840 -0.09698 -0.00000 110 10 H 1S 0.01329 -0.02859 -0.02762 0.03648 0.00000 111 2S 0.01457 -0.02615 -0.04189 0.06467 0.00000 112 11 H 1S -0.00819 0.01968 0.03203 -0.01346 -0.00000 113 2S -0.01170 0.02536 0.05686 -0.01753 -0.00000 114 12 H 1S -0.00144 0.00293 0.00270 0.00534 0.00000 115 2S 0.00137 -0.00193 -0.00033 -0.00118 -0.00000 116 13 H 1S 0.00191 -0.00480 -0.00137 -0.00924 0.00439 117 2S 0.00180 -0.00456 -0.00255 -0.01335 -0.00152 118 14 H 1S -0.00158 0.00283 0.00228 0.00529 0.00000 119 2S 0.00046 -0.00086 0.00949 -0.00896 -0.00000 120 15 H 1S 0.00191 -0.00480 -0.00137 -0.00924 -0.00439 121 2S 0.00180 -0.00456 -0.00255 -0.01335 0.00152 81 82 83 84 85 81 3S 0.22553 82 3PX -0.02071 0.05081 83 3PY -0.02080 0.00578 0.03775 84 3PZ -0.00000 0.00000 0.00000 0.13538 85 4XX 0.00456 -0.00218 -0.00403 -0.00000 0.00133 86 4YY -0.00250 -0.00002 0.00362 0.00000 -0.00068 87 4ZZ -0.01166 0.00125 0.00074 0.00000 -0.00004 88 4XY 0.00502 -0.00587 -0.00109 0.00000 0.00037 89 4XZ 0.00000 -0.00000 0.00000 0.00467 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00260 -0.00000 91 7 C 1S -0.00244 0.00129 -0.01597 -0.00000 0.00327 92 2S 0.03518 0.00875 0.04831 0.00000 -0.00789 93 2PX 0.00666 0.02051 -0.01703 -0.00000 -0.00010 94 2PY -0.09886 0.00497 -0.07304 -0.00000 0.01181 95 2PZ -0.00000 0.00000 -0.00000 0.13234 0.00000 96 3S 0.00237 0.02127 0.03650 0.00000 -0.00870 97 3PX 0.00757 0.01451 -0.01340 -0.00000 0.00087 98 3PY -0.01690 0.00703 -0.01918 0.00000 0.00437 99 3PZ -0.00000 0.00000 0.00000 0.09245 0.00000 100 4XX -0.00559 0.00021 -0.00268 -0.00000 0.00036 101 4YY 0.00917 -0.00075 0.00094 -0.00000 -0.00004 102 4ZZ -0.00277 -0.00062 -0.00168 -0.00000 0.00026 103 4XY 0.00089 -0.00401 -0.00163 -0.00000 0.00024 104 4XZ 0.00000 -0.00000 -0.00000 -0.00080 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 -0.00801 -0.00000 106 8 H 1S -0.02282 0.00331 0.00281 0.00000 0.00064 107 2S -0.02041 0.00931 -0.01110 -0.00000 0.00230 108 9 H 1S 0.11494 -0.08775 -0.04491 -0.00000 0.00967 109 2S 0.03684 -0.06179 -0.02871 -0.00000 0.00744 110 10 H 1S -0.05785 -0.01025 0.00544 0.00000 -0.00484 111 2S -0.04653 -0.01325 0.01247 0.00000 -0.00592 112 11 H 1S 0.03141 0.01588 -0.02051 -0.00000 -0.00238 113 2S 0.02876 0.02191 -0.02009 -0.00000 -0.00236 114 12 H 1S 0.01582 0.00186 0.00131 0.00000 0.00082 115 2S 0.01418 0.00373 0.00165 0.00000 0.00189 116 13 H 1S -0.00617 0.00297 -0.00507 0.00476 0.00028 117 2S -0.00424 0.00126 -0.00524 0.00112 0.00065 118 14 H 1S 0.01231 -0.00141 0.00681 0.00000 -0.00014 119 2S 0.00103 0.00206 -0.00169 -0.00000 0.00033 120 15 H 1S -0.00617 0.00297 -0.00507 -0.00476 0.00028 121 2S -0.00424 0.00126 -0.00524 -0.00112 0.00065 86 87 88 89 90 86 4YY 0.00110 87 4ZZ 0.00019 0.00091 88 4XY -0.00014 -0.00023 0.00142 89 4XZ -0.00000 -0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 -0.00000 -0.00013 0.00052 91 7 C 1S -0.00686 0.00193 0.00037 0.00000 -0.00000 92 2S 0.01253 -0.00454 -0.00033 0.00000 0.00000 93 2PX -0.00007 -0.00044 0.01202 0.00000 -0.00000 94 2PY -0.00750 0.00611 -0.00167 -0.00000 -0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00060 0.01223 96 3S 0.01105 -0.00227 -0.00373 -0.00000 0.00000 97 3PX -0.00163 -0.00017 0.00230 0.00000 -0.00000 98 3PY -0.00258 0.00140 -0.00188 -0.00000 -0.00000 99 3PZ 0.00000 0.00000 -0.00000 0.00007 0.00837 100 4XX -0.00015 0.00025 -0.00022 -0.00000 -0.00000 101 4YY 0.00001 -0.00046 0.00008 -0.00000 -0.00000 102 4ZZ -0.00049 0.00029 0.00004 -0.00000 -0.00000 103 4XY -0.00006 -0.00000 0.00121 0.00000 -0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00031 105 4YZ -0.00000 -0.00000 -0.00000 -0.00036 0.00008 106 8 H 1S 0.00197 0.00045 -0.00854 -0.00000 0.00000 107 2S -0.00164 0.00095 -0.00783 -0.00000 -0.00000 108 9 H 1S -0.00430 -0.00616 0.01289 0.00000 -0.00000 109 2S -0.00335 -0.00196 0.00988 0.00000 -0.00000 110 10 H 1S 0.00776 0.00078 -0.00493 -0.00000 0.00000 111 2S 0.00699 0.00106 -0.00195 -0.00000 0.00000 112 11 H 1S 0.00014 -0.00005 -0.00105 -0.00000 0.00000 113 2S -0.00011 -0.00032 -0.00217 -0.00000 0.00000 114 12 H 1S -0.00029 -0.00006 0.00082 0.00000 -0.00000 115 2S -0.00082 -0.00011 0.00207 0.00000 -0.00000 116 13 H 1S 0.00011 0.00001 0.00054 0.00058 -0.00161 117 2S -0.00016 0.00003 0.00066 0.00083 -0.00208 118 14 H 1S -0.00006 -0.00019 -0.00053 -0.00000 -0.00000 119 2S -0.00043 0.00001 -0.00140 -0.00000 -0.00000 120 15 H 1S 0.00011 0.00001 0.00054 -0.00058 0.00161 121 2S -0.00016 0.00003 0.00066 -0.00083 0.00208 91 92 93 94 95 91 7 C 1S 2.05166 92 2S -0.06374 0.33294 93 2PX 0.00586 -0.00587 0.40853 94 2PY 0.00348 -0.01397 -0.01392 0.41653 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.33704 96 3S -0.16479 0.25575 -0.02609 -0.00927 -0.00000 97 3PX 0.00326 -0.02465 0.11388 0.00928 0.00000 98 3PY -0.00805 0.02175 -0.03550 0.15421 0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00000 0.22810 100 4XX -0.01942 0.00113 -0.00461 0.01561 0.00000 101 4YY -0.01828 -0.00055 -0.00140 -0.01036 -0.00000 102 4ZZ -0.01090 -0.01647 0.00064 -0.00110 -0.00000 103 4XY 0.00219 -0.00383 0.02047 -0.00002 -0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00693 105 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 106 8 H 1S -0.06084 0.11577 -0.23341 0.13065 0.00000 107 2S -0.01153 0.02122 -0.19021 0.10804 0.00000 108 9 H 1S 0.01385 -0.03012 0.01475 0.04193 0.00000 109 2S 0.01491 -0.02731 0.03025 0.06665 0.00000 110 10 H 1S -0.00827 0.01972 0.00226 -0.03437 -0.00000 111 2S -0.01123 0.02443 0.00857 -0.05604 -0.00000 112 11 H 1S -0.00055 0.00041 0.00328 -0.00305 -0.00000 113 2S 0.00161 -0.00288 0.00178 -0.00505 -0.00000 114 12 H 1S -0.00697 0.01552 0.02944 0.01192 0.00000 115 2S -0.01090 0.02217 0.05523 0.02739 0.00000 116 13 H 1S -0.00437 0.00998 0.01076 0.01470 -0.03067 117 2S -0.00412 0.00883 0.01376 0.02093 -0.04302 118 14 H 1S 0.00568 -0.01321 -0.01467 -0.01631 -0.00000 119 2S 0.00129 -0.00429 -0.03439 0.00614 0.00000 120 15 H 1S -0.00437 0.00998 0.01076 0.01470 0.03067 121 2S -0.00412 0.00883 0.01376 0.02093 0.04302 96 97 98 99 100 96 3S 0.22463 97 3PX -0.01934 0.03878 98 3PY 0.01540 -0.00497 0.06991 99 3PZ 0.00000 0.00000 0.00000 0.15654 100 4XX 0.00241 -0.00082 0.00518 0.00000 0.00111 101 4YY -0.00047 -0.00044 -0.00263 -0.00000 -0.00039 102 4ZZ -0.01164 0.00111 -0.00178 -0.00000 -0.00004 103 4XY -0.00568 0.00483 -0.00233 -0.00000 -0.00029 104 4XZ -0.00000 0.00000 -0.00000 0.00413 -0.00000 105 4YZ -0.00000 -0.00000 -0.00000 -0.00208 -0.00000 106 8 H 1S 0.10650 -0.06639 0.07441 0.00000 0.00868 107 2S 0.03137 -0.04590 0.05503 0.00000 0.00729 108 9 H 1S -0.06043 -0.00158 0.00755 0.00000 0.00055 109 2S -0.04910 0.00279 0.01528 0.00000 0.00167 110 10 H 1S 0.03983 -0.01009 -0.02998 -0.00000 -0.00085 111 2S 0.03399 -0.01010 -0.03404 -0.00000 -0.00164 112 11 H 1S 0.02218 0.00850 -0.00325 -0.00000 0.00056 113 2S 0.02012 0.01113 -0.00523 -0.00000 0.00095 114 12 H 1S 0.03063 0.01901 0.01322 0.00000 -0.00275 115 2S 0.02659 0.02339 0.01807 0.00000 -0.00244 116 13 H 1S 0.00755 0.00011 0.00267 -0.01899 0.00056 117 2S 0.00808 0.00374 0.00545 -0.02825 0.00060 118 14 H 1S -0.00658 0.00637 0.00550 0.00000 0.00041 119 2S 0.00454 -0.00231 0.00518 0.00000 0.00165 120 15 H 1S 0.00755 0.00011 0.00267 0.01899 0.00056 121 2S 0.00808 0.00374 0.00545 0.02825 0.00060 101 102 103 104 105 101 4YY 0.00076 102 4ZZ 0.00016 0.00095 103 4XY -0.00001 0.00023 0.00164 104 4XZ 0.00000 0.00000 0.00000 0.00038 105 4YZ 0.00000 0.00000 -0.00000 0.00026 0.00061 106 8 H 1S -0.00255 -0.00640 -0.01398 -0.00000 -0.00000 107 2S -0.00228 -0.00203 -0.01172 -0.00000 -0.00000 108 9 H 1S 0.00242 0.00077 0.00908 0.00000 0.00000 109 2S -0.00053 0.00098 0.00779 0.00000 -0.00000 110 10 H 1S -0.00125 -0.00005 0.00170 0.00000 -0.00000 111 2S -0.00062 -0.00023 0.00201 0.00000 -0.00000 112 11 H 1S 0.00019 -0.00002 -0.00090 -0.00000 0.00000 113 2S 0.00010 -0.00010 -0.00193 -0.00000 0.00000 114 12 H 1S 0.00088 -0.00030 0.00156 0.00000 0.00000 115 2S 0.00041 -0.00059 0.00280 0.00000 -0.00000 116 13 H 1S -0.00112 -0.00014 -0.00033 -0.00113 -0.00069 117 2S -0.00094 -0.00036 0.00019 -0.00152 -0.00098 118 14 H 1S 0.00013 0.00026 -0.00093 -0.00000 0.00000 119 2S -0.00065 -0.00019 -0.00246 -0.00000 -0.00000 120 15 H 1S -0.00112 -0.00014 -0.00033 0.00113 0.00069 121 2S -0.00094 -0.00036 0.00019 0.00152 0.00098 106 107 108 109 110 106 8 H 1S 0.21457 107 2S 0.15291 0.12747 108 9 H 1S -0.02106 -0.01981 0.21267 109 2S -0.01793 -0.01757 0.14087 0.10691 110 10 H 1S -0.00948 -0.02026 -0.02013 -0.01785 0.21301 111 2S -0.01784 -0.02732 -0.01717 -0.01517 0.14153 112 11 H 1S 0.00195 0.00746 -0.01086 -0.02088 -0.02002 113 2S 0.00378 0.01299 -0.02087 -0.02875 -0.01759 114 12 H 1S -0.01284 -0.02115 0.00207 0.00438 -0.00951 115 2S -0.02017 -0.02851 0.00756 0.01354 -0.02045 116 13 H 1S 0.00313 -0.00001 0.00311 0.00554 -0.00026 117 2S 0.00223 -0.00067 0.00541 0.00707 -0.00352 118 14 H 1S 0.00102 0.01097 -0.00266 -0.00392 -0.00139 119 2S 0.02299 0.02544 -0.00438 -0.00491 -0.00652 120 15 H 1S 0.00313 -0.00001 0.00311 0.00554 -0.00026 121 2S 0.00223 -0.00067 0.00541 0.00707 -0.00352 111 112 113 114 115 111 2S 0.10780 112 11 H 1S -0.01696 0.21268 113 2S -0.01474 0.14079 0.10672 114 12 H 1S -0.01791 -0.02129 -0.01866 0.21346 115 2S -0.02770 -0.01961 -0.01772 0.15258 0.12749 116 13 H 1S -0.00048 -0.00049 -0.00097 0.00002 0.00562 117 2S -0.00391 -0.00132 -0.00155 0.00860 0.01100 118 14 H 1S -0.00277 0.00496 0.00942 0.00427 -0.00370 119 2S -0.00831 0.00999 0.01305 0.00274 -0.00352 120 15 H 1S -0.00048 -0.00049 -0.00097 0.00002 0.00562 121 2S -0.00391 -0.00132 -0.00155 0.00860 0.01100 116 117 118 119 120 116 13 H 1S 0.18670 117 2S 0.06758 0.03484 118 14 H 1S -0.02834 -0.02262 0.18502 119 2S -0.02224 -0.00835 0.06365 0.03235 120 15 H 1S -0.03176 -0.02744 -0.02834 -0.02224 0.18670 121 2S -0.02744 -0.01497 -0.02262 -0.00835 0.06758 121 121 2S 0.03484 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05743 2 2S -0.02564 0.39477 3 2PX 0.00000 0.00000 0.53659 4 2PY 0.00000 0.00000 -0.00000 0.54215 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53645 6 3S -0.03559 0.35479 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16913 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.18256 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.16445 10 4XX -0.00095 0.00292 0.00000 0.00000 0.00000 11 4YY -0.00078 -0.00214 0.00000 0.00000 0.00000 12 4ZZ -0.00095 0.00288 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 -0.00003 0.00000 -0.00041 -0.00000 17 2S -0.00007 0.00153 0.00000 0.01575 0.00000 18 2PX 0.00000 -0.00000 0.00002 -0.00000 -0.00000 19 2PY -0.00078 0.01686 0.00000 0.06363 0.00000 20 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00033 21 3S 0.00040 -0.00654 -0.00000 0.00531 0.00000 22 3PX -0.00000 0.00000 -0.00629 0.00000 0.00000 23 3PY 0.00148 -0.01373 -0.00000 0.00064 0.00000 24 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00504 25 4XX 0.00000 -0.00021 -0.00000 -0.00074 -0.00000 26 4YY -0.00011 0.00333 0.00000 0.00578 0.00000 27 4ZZ 0.00000 -0.00010 -0.00000 -0.00046 0.00000 28 4XY 0.00000 -0.00000 0.00109 -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 0.00098 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.00002 -0.00005 -0.00000 33 2PX 0.00000 -0.00001 -0.00001 -0.00008 -0.00000 34 2PY 0.00000 -0.00007 -0.00004 -0.00019 -0.00000 35 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 36 3S 0.00006 -0.00107 -0.00002 -0.00180 -0.00000 37 3PX 0.00005 -0.00075 0.00009 -0.00159 -0.00000 38 3PY 0.00001 -0.00043 -0.00081 -0.00113 -0.00000 39 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 40 4XX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 41 4YY -0.00000 0.00000 0.00000 0.00002 0.00000 42 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 43 4XY -0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 2S -0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 49 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 51 3S -0.00000 0.00001 -0.00000 0.00002 0.00000 52 3PX -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 53 3PY -0.00000 0.00003 -0.00000 0.00006 0.00000 54 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 55 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 56 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 57 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 58 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 60 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 62 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 63 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 64 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 67 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 68 3PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 71 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 2S -0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 79 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00000 0.00001 0.00001 0.00002 0.00000 82 3PX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 83 3PY -0.00000 0.00004 0.00002 0.00008 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 88 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00005 -0.00000 93 2PX 0.00000 -0.00001 -0.00000 -0.00009 -0.00000 94 2PY 0.00000 -0.00007 -0.00006 -0.00019 -0.00000 95 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 96 3S 0.00005 -0.00091 -0.00027 -0.00154 -0.00000 97 3PX 0.00003 -0.00048 0.00013 -0.00128 -0.00000 98 3PY -0.00003 0.00025 0.00040 -0.00044 -0.00000 99 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00023 100 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 4YY -0.00000 0.00000 0.00000 0.00002 0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 103 4XY -0.00000 0.00000 0.00000 0.00001 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 2S 0.00001 -0.00021 -0.00002 -0.00032 -0.00000 108 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S 0.00001 -0.00023 0.00008 -0.00034 -0.00000 116 13 H 1S -0.00122 0.02187 0.01887 0.00948 0.05694 117 2S 0.00018 -0.00295 0.00493 0.00269 0.01536 118 14 H 1S -0.00122 0.02170 0.07552 0.00958 0.00000 119 2S 0.00031 -0.00459 0.01940 0.00306 0.00000 120 15 H 1S -0.00122 0.02187 0.01887 0.00948 0.05694 121 2S 0.00018 -0.00295 0.00493 0.00269 0.01536 6 7 8 9 10 6 3S 0.56455 7 3PX 0.00000 0.19836 8 3PY 0.00000 -0.00000 0.23335 9 3PZ 0.00000 -0.00000 0.00000 0.18815 10 4XX 0.00318 0.00000 0.00000 0.00000 0.00111 11 4YY -0.00238 0.00000 0.00000 0.00000 -0.00007 12 4ZZ 0.00305 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 C 1S 0.00012 0.00000 -0.00259 -0.00000 0.00000 17 2S -0.00477 0.00000 0.02382 0.00000 -0.00021 18 2PX -0.00000 0.00134 -0.00000 -0.00000 -0.00000 19 2PY 0.04368 0.00000 0.06370 0.00000 -0.00041 20 2PZ 0.00000 0.00000 0.00000 0.00242 -0.00000 21 3S -0.03240 -0.00000 -0.00402 -0.00000 -0.00068 22 3PX 0.00000 -0.01211 0.00000 0.00000 0.00000 23 3PY -0.03095 -0.00000 -0.00091 0.00000 -0.00021 24 3PZ -0.00000 -0.00000 -0.00000 -0.00705 -0.00000 25 4XX -0.00227 -0.00000 -0.00403 -0.00000 0.00001 26 4YY 0.00805 0.00000 0.00700 0.00000 -0.00002 27 4ZZ -0.00063 -0.00000 -0.00201 -0.00000 0.00000 28 4XY -0.00000 0.00136 -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 0.00120 -0.00000 31 3 C 1S 0.00003 0.00002 0.00007 0.00000 -0.00000 32 2S -0.00049 -0.00044 -0.00127 -0.00000 0.00000 33 2PX -0.00068 -0.00004 -0.00218 -0.00000 -0.00000 34 2PY -0.00376 -0.00000 -0.00479 -0.00000 0.00001 35 2PZ -0.00000 -0.00000 -0.00000 -0.00051 0.00000 36 3S -0.00579 0.00022 -0.00770 -0.00000 0.00004 37 3PX -0.00393 0.00002 -0.00579 -0.00000 0.00000 38 3PY -0.00553 -0.00110 -0.00402 -0.00000 0.00015 39 3PZ -0.00000 -0.00000 -0.00000 -0.00191 0.00000 40 4XX -0.00014 0.00001 -0.00031 -0.00000 0.00000 41 4YY 0.00021 0.00006 0.00051 0.00000 -0.00000 42 4ZZ 0.00003 0.00001 0.00004 -0.00000 -0.00000 43 4XY -0.00000 0.00000 0.00007 0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00000 46 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 2S 0.00001 0.00000 0.00003 0.00000 -0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 -0.00000 49 2PY 0.00005 -0.00000 0.00012 0.00000 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 51 3S 0.00020 -0.00003 0.00039 0.00000 -0.00000 52 3PX 0.00002 -0.00000 -0.00004 -0.00000 0.00000 53 3PY 0.00072 -0.00007 0.00117 0.00000 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 -0.00009 0.00000 55 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 56 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 58 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 65 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 66 3S -0.00000 -0.00000 0.00008 0.00000 0.00000 67 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 68 3PY -0.00001 -0.00000 0.00012 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 70 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 2S 0.00001 0.00000 0.00003 0.00000 -0.00000 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00005 0.00001 0.00012 0.00000 -0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 81 3S 0.00023 0.00010 0.00042 0.00000 0.00000 82 3PX -0.00001 -0.00000 -0.00010 -0.00000 -0.00000 83 3PY 0.00085 0.00018 0.00134 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 85 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 91 7 C 1S 0.00003 0.00003 0.00007 0.00000 0.00000 92 2S -0.00052 -0.00069 -0.00123 -0.00000 -0.00000 93 2PX -0.00053 0.00009 -0.00233 -0.00000 -0.00000 94 2PY -0.00387 -0.00104 -0.00462 -0.00000 0.00000 95 2PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 96 3S -0.00481 -0.00142 -0.00635 -0.00000 0.00000 97 3PX -0.00259 0.00003 -0.00490 -0.00000 0.00002 98 3PY -0.00319 0.00089 -0.00186 -0.00000 0.00008 99 3PZ -0.00000 0.00000 -0.00000 0.00029 0.00000 100 4XX -0.00014 -0.00002 -0.00029 -0.00000 0.00000 101 4YY 0.00022 0.00006 0.00051 0.00000 -0.00000 102 4ZZ 0.00003 0.00001 0.00004 0.00000 0.00000 103 4XY 0.00002 0.00002 0.00007 0.00000 -0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S -0.00031 -0.00043 -0.00018 -0.00000 0.00000 107 2S -0.00247 -0.00073 -0.00149 -0.00000 0.00004 108 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 2S -0.00002 -0.00000 -0.00005 -0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 112 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 2S -0.00002 -0.00000 -0.00005 -0.00000 0.00000 114 12 H 1S -0.00025 -0.00004 -0.00023 -0.00000 0.00000 115 2S -0.00225 0.00080 -0.00179 -0.00000 0.00002 116 13 H 1S 0.03695 0.02141 0.01105 0.06238 -0.00023 117 2S -0.01121 0.00847 0.00512 0.02441 -0.00037 118 14 H 1S 0.03965 0.08529 0.01051 0.00000 0.00560 119 2S -0.01499 0.03204 0.00566 0.00000 0.00203 120 15 H 1S 0.03695 0.02141 0.01105 0.06238 -0.00023 121 2S -0.01121 0.00847 0.00512 0.02441 -0.00037 11 12 13 14 15 11 4YY 0.00072 12 4ZZ -0.00008 0.00113 13 4XY 0.00000 -0.00000 0.00106 14 4XZ -0.00000 -0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00155 16 2 C 1S -0.00014 0.00000 -0.00000 -0.00000 -0.00000 17 2S 0.00261 -0.00024 -0.00000 0.00000 0.00000 18 2PX -0.00000 -0.00000 0.00158 0.00000 -0.00000 19 2PY 0.00120 -0.00041 0.00000 0.00000 -0.00000 20 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00213 21 3S 0.00235 -0.00035 0.00000 -0.00000 0.00000 22 3PX 0.00000 -0.00000 0.00089 0.00000 -0.00000 23 3PY 0.00036 -0.00015 0.00000 0.00000 -0.00000 24 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00205 25 4XX -0.00002 0.00000 0.00000 0.00000 -0.00000 26 4YY 0.00004 -0.00001 -0.00000 -0.00000 0.00000 27 4ZZ -0.00005 0.00001 0.00000 -0.00000 -0.00000 28 4XY -0.00000 0.00000 -0.00016 -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 -0.00012 31 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 33 2PX 0.00002 -0.00000 0.00002 0.00000 0.00000 34 2PY 0.00002 -0.00000 0.00005 0.00000 0.00000 35 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00001 36 3S -0.00002 -0.00000 0.00005 0.00000 -0.00000 37 3PX 0.00005 0.00002 0.00002 0.00000 0.00000 38 3PY 0.00005 -0.00008 0.00019 0.00000 -0.00000 39 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00017 40 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 41 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 42 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 45 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 47 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 48 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 51 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 52 3PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 53 3PY -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 54 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 55 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 56 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 57 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 60 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 62 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 63 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 64 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 66 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 67 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 68 3PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 70 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 71 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 73 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 75 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 79 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 80 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 82 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 85 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 86 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 91 7 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00003 0.00000 0.00005 0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 0.00001 96 3S -0.00001 0.00002 0.00006 0.00000 -0.00000 97 3PX 0.00005 -0.00001 0.00001 0.00000 -0.00000 98 3PY 0.00008 -0.00004 0.00015 0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 0.00004 0.00017 100 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 101 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 106 8 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 2S -0.00001 -0.00000 -0.00005 -0.00000 -0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 11 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S -0.00001 0.00000 -0.00005 -0.00000 -0.00000 116 13 H 1S -0.00050 0.00290 0.00047 0.00228 0.00160 117 2S -0.00031 0.00110 0.00005 0.00023 0.00021 118 14 H 1S -0.00048 -0.00080 0.00187 0.00000 -0.00000 119 2S -0.00027 -0.00112 0.00021 0.00000 -0.00000 120 15 H 1S -0.00050 0.00290 0.00047 0.00228 0.00160 121 2S -0.00031 0.00110 0.00005 0.00023 0.00021 16 17 18 19 20 16 2 C 1S 2.05011 17 2S -0.01416 0.33974 18 2PX 0.00000 0.00000 0.45272 19 2PY 0.00000 0.00000 0.00000 0.29136 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41502 21 3S -0.02960 0.20953 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08392 -0.00000 -0.00000 23 3PY 0.00000 0.00000 -0.00000 0.00423 0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00000 0.15916 25 4XX -0.00142 -0.00068 0.00000 0.00000 0.00000 26 4YY -0.00133 -0.00274 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01145 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 -0.00047 -0.00177 -0.00049 -0.00000 32 2S -0.00047 0.01042 0.02896 0.00736 0.00000 33 2PX -0.00191 0.03112 0.04915 0.02097 0.00000 34 2PY -0.00067 0.01154 0.02526 0.00028 0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00000 0.02016 36 3S -0.00001 0.00952 0.01838 0.00792 0.00000 37 3PX -0.00083 0.01667 0.00528 0.00809 0.00000 38 3PY -0.00026 0.00214 0.01245 0.00066 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00000 0.02886 40 4XX -0.00011 0.00191 -0.00066 0.00141 0.00000 41 4YY 0.00001 -0.00045 -0.00020 -0.00019 -0.00000 42 4ZZ 0.00000 -0.00033 -0.00059 -0.00021 0.00000 43 4XY -0.00012 0.00155 0.00259 0.00007 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00161 45 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00068 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00010 -0.00012 -0.00000 48 2PX 0.00000 -0.00006 -0.00006 -0.00007 -0.00000 49 2PY 0.00000 -0.00032 -0.00027 -0.00017 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 51 3S 0.00001 -0.00121 0.00007 -0.00179 -0.00000 52 3PX -0.00005 0.00008 0.00007 0.00056 0.00000 53 3PY 0.00016 -0.00342 -0.00022 -0.00191 -0.00000 54 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00126 55 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 56 4YY -0.00000 0.00000 0.00002 0.00002 -0.00000 57 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 58 4XY -0.00000 0.00002 0.00004 0.00004 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00000 63 2PX -0.00000 0.00000 -0.00001 -0.00000 0.00000 64 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00003 66 3S 0.00004 -0.00058 -0.00000 -0.00096 -0.00000 67 3PX 0.00000 -0.00000 -0.00022 0.00000 0.00000 68 3PY 0.00007 -0.00070 -0.00000 -0.00077 0.00000 69 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00131 70 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 72 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 73 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00010 -0.00012 -0.00000 78 2PX 0.00000 -0.00006 -0.00006 -0.00007 -0.00000 79 2PY 0.00000 -0.00032 -0.00027 -0.00017 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 81 3S 0.00001 -0.00116 0.00023 -0.00192 -0.00000 82 3PX -0.00005 0.00003 0.00008 0.00078 0.00000 83 3PY 0.00015 -0.00325 0.00000 -0.00232 -0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00132 85 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 86 4YY -0.00000 0.00000 0.00002 0.00002 -0.00000 87 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00000 0.00002 0.00004 0.00004 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00002 91 7 C 1S 0.00000 -0.00047 -0.00178 -0.00049 -0.00000 92 2S -0.00047 0.01045 0.02910 0.00739 0.00000 93 2PX -0.00191 0.03121 0.04900 0.02095 0.00000 94 2PY -0.00067 0.01157 0.02531 0.00028 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 0.02027 96 3S -0.00003 0.01027 0.01781 0.00731 0.00000 97 3PX -0.00082 0.01721 0.00517 0.00716 0.00000 98 3PY -0.00031 0.00288 0.01338 0.00152 0.00000 99 3PZ -0.00000 0.00000 0.00000 0.00000 0.02914 100 4XX -0.00011 0.00193 -0.00064 0.00138 0.00000 101 4YY 0.00001 -0.00045 -0.00023 -0.00019 0.00000 102 4ZZ 0.00000 -0.00034 -0.00059 -0.00021 0.00000 103 4XY -0.00012 0.00156 0.00260 0.00006 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00161 105 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00070 106 8 H 1S 0.00000 -0.00016 -0.00073 -0.00002 0.00000 107 2S 0.00017 -0.00247 -0.01003 -0.00011 0.00000 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 0.00011 0.00019 0.00011 0.00000 110 10 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 111 2S 0.00000 -0.00000 -0.00000 0.00001 0.00000 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 0.00011 0.00019 0.00011 0.00000 114 12 H 1S 0.00000 -0.00016 -0.00073 -0.00002 -0.00000 115 2S 0.00017 -0.00242 -0.01000 -0.00011 -0.00000 116 13 H 1S 0.00000 -0.00014 -0.00005 -0.00046 -0.00021 117 2S 0.00007 -0.00085 -0.00056 -0.00256 -0.00224 118 14 H 1S 0.00000 -0.00013 -0.00020 -0.00045 -0.00000 119 2S 0.00004 -0.00062 -0.00235 -0.00281 -0.00000 120 15 H 1S 0.00000 -0.00014 -0.00005 -0.00046 -0.00021 121 2S 0.00007 -0.00085 -0.00056 -0.00256 -0.00224 21 22 23 24 25 21 3S 0.25085 22 3PX 0.00000 0.06262 23 3PY 0.00000 0.00000 0.01962 24 3PZ 0.00000 -0.00000 0.00000 0.19249 25 4XX -0.00024 0.00000 0.00000 0.00000 0.00142 26 4YY -0.00320 0.00000 0.00000 0.00000 -0.00044 27 4ZZ -0.00636 0.00000 0.00000 0.00000 0.00012 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 0.00023 -0.00081 0.00016 0.00000 -0.00012 32 2S 0.00742 0.01278 0.00379 0.00000 0.00168 33 2PX 0.03632 0.00819 0.00346 0.00000 -0.00075 34 2PY 0.00644 0.00835 0.00637 0.00000 0.00209 35 2PZ 0.00000 0.00000 0.00000 0.03225 0.00000 36 3S -0.00036 0.00150 0.00019 0.00000 0.00261 37 3PX 0.02197 -0.00072 -0.00064 0.00000 0.00014 38 3PY -0.00516 0.00546 0.00794 0.00000 0.00117 39 3PZ -0.00000 0.00000 0.00000 0.04811 0.00000 40 4XX 0.00178 -0.00047 -0.00054 -0.00000 0.00015 41 4YY -0.00099 -0.00018 0.00013 -0.00000 -0.00010 42 4ZZ -0.00051 -0.00036 -0.00010 -0.00000 -0.00004 43 4XY 0.00084 0.00025 -0.00003 0.00000 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00112 -0.00000 45 4YZ -0.00000 0.00000 -0.00000 0.00051 -0.00000 46 4 C 1S -0.00001 0.00004 -0.00019 -0.00000 0.00000 47 2S -0.00068 -0.00094 0.00185 0.00000 -0.00000 48 2PX -0.00189 -0.00072 0.00027 -0.00000 -0.00000 49 2PY -0.00244 -0.00133 0.00544 0.00000 -0.00002 50 2PZ -0.00000 -0.00000 0.00000 -0.00108 -0.00000 51 3S -0.00273 -0.00021 0.00143 0.00000 -0.00007 52 3PX -0.00183 0.00018 0.00050 -0.00000 0.00001 53 3PY -0.00860 -0.00001 0.00381 0.00000 -0.00013 54 3PZ -0.00000 -0.00000 0.00000 -0.00529 0.00000 55 4XX 0.00002 0.00009 -0.00024 -0.00000 0.00000 56 4YY 0.00006 0.00002 0.00022 -0.00000 0.00000 57 4ZZ 0.00001 -0.00000 -0.00005 -0.00000 0.00000 58 4XY 0.00021 0.00008 0.00004 0.00000 -0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 61 5 C 1S 0.00004 -0.00000 0.00009 0.00000 -0.00000 62 2S -0.00085 0.00000 -0.00109 -0.00000 0.00000 63 2PX 0.00000 -0.00063 0.00000 0.00000 -0.00000 64 2PY -0.00174 0.00000 -0.00058 0.00000 0.00000 65 2PZ -0.00000 0.00000 0.00000 -0.00142 0.00000 66 3S -0.00527 0.00000 -0.00316 -0.00000 0.00001 67 3PX -0.00000 -0.00149 -0.00000 0.00000 0.00000 68 3PY -0.00414 0.00000 0.00021 0.00000 -0.00001 69 3PZ -0.00000 0.00000 0.00000 -0.00705 -0.00000 70 4XX 0.00002 0.00000 -0.00006 -0.00000 0.00000 71 4YY -0.00001 -0.00000 0.00024 0.00000 -0.00000 72 4ZZ 0.00001 -0.00000 0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00005 0.00000 -0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 -0.00001 -0.00000 76 6 C 1S -0.00001 0.00005 -0.00019 -0.00000 0.00000 77 2S -0.00067 -0.00117 0.00180 0.00000 -0.00000 78 2PX -0.00191 -0.00070 0.00023 0.00000 -0.00000 79 2PY -0.00244 -0.00204 0.00536 0.00000 -0.00002 80 2PZ -0.00000 -0.00000 0.00000 -0.00122 -0.00000 81 3S -0.00283 -0.00068 0.00147 0.00000 -0.00007 82 3PX -0.00188 0.00017 0.00023 0.00000 0.00002 83 3PY -0.00867 -0.00076 0.00398 0.00000 -0.00016 84 3PZ -0.00000 0.00000 0.00000 -0.00585 -0.00000 85 4XX 0.00003 0.00010 -0.00024 -0.00000 0.00000 86 4YY 0.00005 0.00000 0.00022 -0.00000 0.00000 87 4ZZ 0.00001 0.00000 -0.00005 -0.00000 0.00000 88 4XY 0.00021 0.00007 0.00004 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00022 0.00000 91 7 C 1S 0.00022 -0.00108 0.00010 0.00000 -0.00012 92 2S 0.00747 0.01509 0.00412 0.00000 0.00166 93 2PX 0.03590 0.00761 0.00363 -0.00000 -0.00076 94 2PY 0.00642 0.01087 0.00613 0.00000 0.00204 95 2PZ 0.00000 0.00000 0.00000 0.03163 0.00000 96 3S 0.00108 0.00555 0.00113 0.00000 0.00234 97 3PX 0.02148 -0.00071 -0.00009 -0.00000 -0.00003 98 3PY -0.00505 0.00681 0.00691 0.00000 0.00096 99 3PZ -0.00000 0.00000 0.00000 0.04730 0.00000 100 4XX 0.00179 -0.00022 -0.00052 -0.00000 0.00014 101 4YY -0.00101 -0.00039 0.00014 -0.00000 -0.00010 102 4ZZ -0.00051 -0.00044 -0.00012 -0.00000 -0.00004 103 4XY 0.00083 0.00022 -0.00004 0.00000 -0.00011 104 4XZ 0.00000 0.00000 0.00000 0.00112 -0.00000 105 4YZ -0.00000 -0.00000 -0.00000 0.00053 -0.00000 106 8 H 1S -0.00441 -0.00415 -0.00030 0.00000 0.00010 107 2S -0.01254 -0.01471 -0.00064 0.00000 0.00064 108 9 H 1S 0.00010 0.00021 -0.00008 -0.00000 0.00000 109 2S 0.00126 0.00196 -0.00063 -0.00000 0.00000 110 10 H 1S 0.00001 -0.00000 0.00001 0.00000 -0.00000 111 2S 0.00018 -0.00000 0.00043 0.00000 -0.00000 112 11 H 1S 0.00010 0.00020 -0.00008 -0.00000 0.00000 113 2S 0.00125 0.00189 -0.00064 -0.00000 0.00000 114 12 H 1S -0.00448 -0.00591 -0.00030 -0.00000 0.00010 115 2S -0.01254 -0.01777 -0.00066 -0.00000 0.00065 116 13 H 1S -0.00057 -0.00074 -0.00095 -0.00316 0.00000 117 2S -0.00011 -0.00134 0.00109 -0.00706 0.00012 118 14 H 1S -0.00186 -0.00304 -0.00217 -0.00000 0.00001 119 2S -0.00207 -0.00476 0.00126 0.00000 0.00023 120 15 H 1S -0.00057 -0.00074 -0.00095 -0.00316 0.00000 121 2S -0.00011 -0.00134 0.00109 -0.00706 0.00012 26 27 28 29 30 26 4YY 0.00251 27 4ZZ -0.00003 0.00096 28 4XY 0.00000 -0.00000 0.00113 29 4XZ -0.00000 0.00000 0.00000 0.00098 30 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00039 31 3 C 1S 0.00001 0.00000 -0.00011 -0.00000 0.00000 32 2S -0.00039 -0.00030 0.00143 0.00000 -0.00000 33 2PX -0.00049 -0.00055 0.00193 0.00000 -0.00000 34 2PY -0.00038 -0.00013 -0.00010 -0.00000 -0.00000 35 2PZ -0.00000 0.00000 -0.00000 0.00175 0.00028 36 3S -0.00158 -0.00042 0.00049 0.00000 -0.00000 37 3PX -0.00128 -0.00031 0.00008 0.00000 -0.00000 38 3PY -0.00065 -0.00000 0.00001 0.00000 -0.00000 39 3PZ -0.00000 -0.00000 0.00000 0.00135 0.00016 40 4XX -0.00021 -0.00002 -0.00010 -0.00000 -0.00000 41 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00001 -0.00003 -0.00000 0.00000 43 4XY 0.00000 -0.00003 0.00003 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00000 46 4 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 47 2S 0.00002 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00001 -0.00000 0.00000 0.00000 0.00000 49 2PY 0.00011 -0.00000 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 51 3S 0.00019 0.00001 0.00008 0.00000 0.00000 52 3PX -0.00001 -0.00001 0.00002 0.00000 0.00000 53 3PY 0.00047 0.00002 0.00011 -0.00000 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00015 0.00005 55 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 58 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 59 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 62 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 63 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 64 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 65 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 66 3S -0.00001 0.00001 0.00000 -0.00000 -0.00000 67 3PX -0.00000 0.00000 -0.00004 -0.00000 -0.00000 68 3PY 0.00001 0.00001 0.00000 -0.00000 -0.00000 69 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00002 70 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 72 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 75 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00002 -0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 -0.00000 0.00001 -0.00000 0.00000 79 2PY 0.00011 -0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 81 3S 0.00021 0.00001 0.00006 0.00000 0.00000 82 3PX -0.00005 -0.00000 0.00002 0.00000 -0.00000 83 3PY 0.00053 0.00001 0.00008 -0.00000 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00014 0.00005 85 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00001 0.00000 -0.00012 -0.00000 0.00000 92 2S -0.00040 -0.00029 0.00146 0.00000 -0.00000 93 2PX -0.00049 -0.00053 0.00187 0.00000 -0.00000 94 2PY -0.00039 -0.00011 -0.00008 0.00000 -0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00178 0.00028 96 3S -0.00135 -0.00045 0.00053 0.00000 -0.00000 97 3PX -0.00097 -0.00035 0.00007 0.00000 -0.00000 98 3PY -0.00052 -0.00004 0.00005 0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 0.00137 0.00017 100 4XX -0.00020 -0.00002 -0.00009 -0.00000 -0.00000 101 4YY 0.00003 0.00000 0.00000 -0.00000 0.00000 102 4ZZ 0.00001 0.00001 -0.00003 -0.00000 0.00000 103 4XY 0.00001 -0.00003 0.00003 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00000 106 8 H 1S -0.00001 0.00000 -0.00000 0.00000 -0.00000 107 2S -0.00028 0.00007 -0.00004 0.00000 -0.00000 108 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 110 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2S -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 114 12 H 1S -0.00001 0.00000 -0.00001 -0.00000 -0.00000 115 2S -0.00029 0.00008 -0.00004 -0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 0.00002 0.00000 0.00005 117 2S -0.00028 0.00006 0.00004 0.00001 0.00010 118 14 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000 119 2S -0.00039 0.00005 0.00017 0.00000 -0.00000 120 15 H 1S 0.00000 0.00000 0.00002 0.00000 0.00005 121 2S -0.00028 0.00006 0.00004 0.00001 0.00010 31 32 33 34 35 31 3 C 1S 2.05163 32 2S -0.01385 0.33116 33 2PX 0.00000 0.00000 0.41016 34 2PY 0.00000 0.00000 -0.00000 0.41505 35 2PZ 0.00000 0.00000 -0.00000 0.00000 0.33859 36 3S -0.03081 0.21049 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06449 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.08986 0.00000 39 3PZ 0.00000 0.00000 -0.00000 0.00000 0.13013 40 4XX -0.00154 0.00076 0.00000 0.00000 0.00000 41 4YY -0.00145 -0.00039 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01166 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00045 -0.00000 -0.00230 -0.00000 47 2S -0.00045 0.01001 0.00000 0.03776 0.00000 48 2PX 0.00000 0.00000 0.00148 0.00000 -0.00000 49 2PY -0.00248 0.04149 0.00000 0.09420 0.00000 50 2PZ -0.00000 0.00000 -0.00000 0.00000 0.02025 51 3S -0.00010 0.01117 0.00000 0.02430 0.00000 52 3PX -0.00000 -0.00000 0.00467 0.00000 -0.00000 53 3PY -0.00193 0.02614 -0.00000 0.01435 0.00000 54 3PZ -0.00000 0.00000 -0.00000 0.00000 0.02944 55 4XX 0.00000 -0.00057 0.00000 -0.00137 -0.00000 56 4YY -0.00024 0.00358 -0.00000 0.00280 0.00000 57 4ZZ 0.00000 -0.00033 -0.00000 -0.00071 0.00000 58 4XY -0.00000 0.00000 0.00179 -0.00000 -0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 60 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00182 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00005 -0.00025 -0.00000 63 2PX 0.00000 -0.00010 -0.00004 -0.00027 -0.00000 64 2PY 0.00000 -0.00022 -0.00007 -0.00054 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 3S -0.00002 -0.00052 -0.00121 -0.00190 -0.00000 67 3PX 0.00005 -0.00102 -0.00039 -0.00308 -0.00000 68 3PY -0.00003 -0.00101 -0.00022 -0.00037 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00022 70 4XX 0.00000 -0.00001 0.00000 -0.00002 -0.00000 71 4YY -0.00000 0.00002 0.00001 0.00010 0.00000 72 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY -0.00000 0.00001 0.00000 0.00006 0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00001 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 78 2PX 0.00000 -0.00002 -0.00002 -0.00003 -0.00000 79 2PY 0.00000 -0.00000 -0.00003 0.00001 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 81 3S 0.00003 -0.00054 -0.00102 -0.00027 -0.00000 82 3PX 0.00006 -0.00069 -0.00029 -0.00058 -0.00000 83 3PY 0.00002 -0.00018 -0.00058 0.00021 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00126 85 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 87 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 88 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00007 -0.00030 -0.00000 -0.00000 93 2PX 0.00000 -0.00029 -0.00088 -0.00000 -0.00000 94 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 95 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00008 96 3S -0.00002 -0.00055 -0.00283 0.00000 0.00000 97 3PX -0.00001 -0.00139 -0.00305 0.00000 0.00000 98 3PY -0.00000 0.00000 0.00000 -0.00044 -0.00000 99 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00201 100 4XX -0.00000 0.00002 0.00015 0.00000 0.00000 101 4YY 0.00000 -0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 103 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00001 105 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00000 0.00009 0.00036 0.00003 0.00000 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 0.00011 0.00002 0.00034 0.00000 112 11 H 1S 0.00000 -0.00019 -0.00009 -0.00051 -0.00000 113 2S 0.00019 -0.00277 -0.00140 -0.00620 -0.00000 114 12 H 1S -0.00199 0.03144 0.07476 0.02403 0.00000 115 2S -0.00110 0.01014 0.04382 0.01444 0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 -0.00006 -0.00010 0.00005 -0.00014 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00000 0.00008 0.00012 0.00021 0.00000 120 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 2S 0.00000 -0.00006 -0.00010 0.00005 -0.00014 36 37 38 39 40 36 3S 0.23491 37 3PX 0.00000 0.03935 38 3PY 0.00000 -0.00000 0.07158 39 3PZ 0.00000 -0.00000 0.00000 0.15621 40 4XX 0.00180 0.00000 0.00000 0.00000 0.00112 41 4YY -0.00044 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00750 0.00000 0.00000 0.00000 -0.00001 43 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 C 1S 0.00029 0.00000 -0.00150 -0.00000 0.00000 47 2S 0.00696 0.00000 0.02200 0.00000 -0.00048 48 2PX -0.00000 0.00737 0.00000 0.00000 0.00000 49 2PY 0.03345 -0.00000 0.02151 0.00000 -0.00119 50 2PZ 0.00000 -0.00000 0.00000 0.03330 -0.00000 51 3S 0.00040 0.00000 0.01173 0.00000 -0.00129 52 3PX -0.00000 0.00786 0.00000 -0.00000 -0.00000 53 3PY 0.02165 -0.00000 0.00250 0.00000 -0.00109 54 3PZ 0.00000 -0.00000 0.00000 0.05092 -0.00000 55 4XX -0.00195 0.00000 -0.00188 -0.00000 0.00002 56 4YY 0.00359 -0.00000 0.00112 -0.00000 -0.00002 57 4ZZ -0.00051 -0.00000 -0.00060 -0.00000 0.00000 58 4XY 0.00000 0.00035 -0.00000 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00129 -0.00000 61 5 C 1S -0.00003 -0.00008 0.00009 0.00000 -0.00000 62 2S -0.00041 0.00061 -0.00252 -0.00000 0.00000 63 2PX 0.00031 0.00031 -0.00182 -0.00000 0.00000 64 2PY -0.00329 0.00155 -0.00544 -0.00000 0.00000 65 2PZ -0.00000 0.00000 -0.00000 -0.00015 0.00000 66 3S 0.00135 -0.00023 -0.00528 -0.00000 0.00003 67 3PX -0.00044 0.00001 -0.00448 -0.00000 0.00009 68 3PY -0.00498 0.00121 -0.00353 -0.00000 -0.00002 69 3PZ -0.00000 0.00000 -0.00000 -0.00130 0.00000 70 4XX -0.00014 0.00004 -0.00023 -0.00000 0.00000 71 4YY 0.00026 -0.00014 0.00060 0.00000 -0.00000 72 4ZZ 0.00000 -0.00001 0.00001 -0.00000 0.00000 73 4XY 0.00011 0.00002 0.00010 -0.00000 -0.00000 74 4XZ 0.00000 0.00000 -0.00000 0.00014 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00004 -0.00000 76 6 C 1S 0.00004 0.00007 0.00003 0.00000 -0.00000 77 2S -0.00073 -0.00098 -0.00044 -0.00000 -0.00000 78 2PX -0.00142 -0.00069 -0.00064 -0.00000 0.00000 79 2PY -0.00040 -0.00101 0.00000 0.00000 -0.00000 80 2PZ -0.00000 -0.00000 0.00000 -0.00138 -0.00000 81 3S -0.00393 -0.00323 -0.00168 -0.00000 0.00001 82 3PX -0.00403 -0.00065 -0.00093 0.00000 0.00006 83 3PY -0.00084 -0.00120 0.00003 -0.00000 -0.00006 84 3PZ -0.00000 0.00000 -0.00000 -0.00686 -0.00000 85 4XX 0.00002 0.00013 -0.00007 -0.00000 0.00000 86 4YY 0.00001 -0.00006 0.00004 0.00000 0.00000 87 4ZZ 0.00001 0.00001 0.00001 0.00000 -0.00000 88 4XY -0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00001 -0.00000 91 7 C 1S -0.00002 -0.00001 0.00000 0.00000 -0.00000 92 2S -0.00044 -0.00124 -0.00000 -0.00000 0.00002 93 2PX -0.00304 -0.00332 -0.00000 -0.00000 0.00015 94 2PY -0.00000 -0.00000 -0.00026 -0.00000 -0.00000 95 2PZ -0.00000 -0.00000 -0.00000 -0.00200 -0.00000 96 3S 0.00032 -0.00349 0.00000 0.00000 0.00027 97 3PX -0.00421 -0.00268 0.00000 -0.00000 0.00063 98 3PY -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 99 3PZ -0.00000 -0.00000 -0.00000 -0.00932 0.00000 100 4XX 0.00028 0.00067 0.00000 0.00000 0.00000 101 4YY -0.00009 -0.00020 0.00000 0.00000 -0.00000 102 4ZZ -0.00000 -0.00001 0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 -0.00008 -0.00000 -0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00015 -0.00000 105 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 8 H 1S 0.00007 0.00020 0.00002 0.00000 -0.00000 107 2S 0.00088 0.00200 0.00024 0.00000 -0.00002 108 9 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 109 2S 0.00022 0.00030 0.00006 0.00000 0.00000 110 10 H 1S 0.00008 -0.00003 0.00026 0.00000 -0.00000 111 2S 0.00095 -0.00031 0.00257 0.00000 -0.00000 112 11 H 1S -0.00399 0.00006 -0.00125 -0.00000 0.00000 113 2S -0.01200 -0.00067 -0.00562 -0.00000 0.00012 114 12 H 1S 0.04282 0.02825 0.02005 0.00000 0.00322 115 2S 0.02632 0.02199 0.01695 0.00000 0.00303 116 13 H 1S 0.00002 0.00004 -0.00019 -0.00022 0.00000 117 2S 0.00047 0.00005 -0.00009 -0.00037 0.00001 118 14 H 1S 0.00002 0.00000 0.00013 0.00000 0.00000 119 2S 0.00042 0.00045 0.00113 0.00000 0.00000 120 15 H 1S 0.00002 0.00004 -0.00019 -0.00022 0.00000 121 2S 0.00047 0.00005 -0.00009 -0.00037 0.00001 41 42 43 44 45 41 4YY 0.00077 42 4ZZ 0.00006 0.00095 43 4XY -0.00000 0.00000 0.00162 44 4XZ 0.00000 0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 46 4 C 1S -0.00022 0.00000 0.00000 0.00000 -0.00000 47 2S 0.00319 -0.00029 0.00000 -0.00000 0.00000 48 2PX -0.00000 0.00000 0.00201 0.00000 0.00000 49 2PY 0.00153 -0.00066 0.00000 -0.00000 -0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00173 51 3S 0.00297 -0.00061 -0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00059 0.00000 0.00000 53 3PY 0.00033 -0.00069 0.00000 -0.00000 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00121 55 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00000 57 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 58 4XY -0.00000 -0.00000 -0.00032 -0.00000 -0.00000 59 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 60 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00002 61 5 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S 0.00001 -0.00000 0.00002 0.00000 0.00000 63 2PX 0.00002 -0.00000 0.00004 0.00000 0.00000 64 2PY 0.00003 -0.00000 0.00006 0.00000 0.00000 65 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00002 66 3S 0.00003 0.00000 0.00014 0.00000 -0.00000 67 3PX 0.00001 -0.00000 0.00005 0.00000 -0.00000 68 3PY 0.00017 -0.00001 0.00011 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 -0.00004 0.00022 70 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 71 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 75 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 77 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 78 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 81 3S 0.00001 0.00001 0.00001 0.00000 0.00000 82 3PX -0.00003 0.00001 -0.00001 -0.00000 -0.00000 83 3PY 0.00002 0.00000 0.00002 0.00000 0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00001 0.00001 85 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 2PX -0.00001 0.00000 -0.00000 -0.00000 -0.00000 94 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00001 0.00000 96 3S -0.00008 0.00000 -0.00000 -0.00000 -0.00000 97 3PX -0.00019 -0.00000 -0.00000 0.00000 -0.00000 98 3PY -0.00000 -0.00000 -0.00007 -0.00000 0.00000 99 3PZ -0.00000 -0.00000 -0.00000 0.00015 0.00000 100 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 103 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 106 8 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 110 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 112 11 H 1S 0.00003 0.00000 0.00007 0.00000 0.00000 113 2S -0.00005 0.00006 0.00031 0.00000 0.00000 114 12 H 1S -0.00051 -0.00076 0.00350 0.00000 -0.00000 115 2S -0.00085 -0.00073 0.00070 0.00000 -0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 118 14 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 119 2S -0.00001 -0.00000 0.00000 0.00000 -0.00000 120 15 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 121 2S -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 46 47 48 49 50 46 4 C 1S 2.05191 47 2S -0.01418 0.33544 48 2PX 0.00000 0.00000 0.43274 49 2PY 0.00000 0.00000 0.00000 0.40667 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32080 51 3S -0.03073 0.21331 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08160 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06413 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11807 55 4XX -0.00158 0.00168 0.00000 0.00000 0.00000 56 4YY -0.00138 -0.00148 0.00000 0.00000 0.00000 57 4ZZ -0.00087 -0.01150 0.00000 0.00000 0.00000 58 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00043 -0.00180 -0.00058 -0.00000 62 2S -0.00043 0.00952 0.02916 0.00975 0.00000 63 2PX -0.00178 0.02960 0.04829 0.02472 0.00000 64 2PY -0.00062 0.00973 0.02459 0.00048 0.00000 65 2PZ -0.00000 0.00000 0.00000 0.00000 0.01978 66 3S 0.00031 0.00593 0.02524 0.00609 0.00000 67 3PX -0.00100 0.01265 0.00630 0.01181 0.00000 68 3PY -0.00025 0.00693 0.00683 -0.00104 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 0.02987 70 4XX -0.00012 0.00175 -0.00095 0.00188 0.00000 71 4YY 0.00001 -0.00035 -0.00007 -0.00030 0.00000 72 4ZZ 0.00000 -0.00030 -0.00057 -0.00015 0.00000 73 4XY -0.00012 0.00156 0.00251 -0.00002 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00124 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00050 76 6 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 77 2S 0.00000 -0.00007 -0.00031 0.00000 -0.00000 78 2PX 0.00000 -0.00031 -0.00095 0.00000 0.00000 79 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00001 81 3S -0.00003 -0.00035 -0.00263 -0.00000 -0.00000 82 3PX 0.00001 -0.00180 -0.00340 -0.00000 -0.00000 83 3PY 0.00000 -0.00000 -0.00000 0.00024 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 85 4XX -0.00000 0.00003 0.00017 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 87 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00002 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 94 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 96 3S 0.00004 -0.00071 -0.00145 -0.00035 -0.00000 97 3PX 0.00006 -0.00093 -0.00073 -0.00090 -0.00000 98 3PY 0.00003 -0.00048 -0.00064 -0.00004 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00138 100 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 106 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 0.00011 0.00037 0.00002 0.00000 110 10 H 1S 0.00000 -0.00018 -0.00021 -0.00041 -0.00000 111 2S 0.00018 -0.00261 -0.00250 -0.00561 -0.00000 112 11 H 1S -0.00206 0.03337 0.07494 0.02436 0.00000 113 2S -0.00133 0.01372 0.04109 0.01280 0.00000 114 12 H 1S 0.00000 -0.00016 -0.00012 -0.00047 -0.00000 115 2S 0.00017 -0.00254 -0.00198 -0.00707 -0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 118 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 51 52 53 54 55 51 3S 0.22509 52 3PX 0.00000 0.05043 53 3PY 0.00000 0.00000 0.03664 54 3PZ 0.00000 -0.00000 0.00000 0.13482 55 4XX 0.00286 0.00000 0.00000 0.00000 0.00133 56 4YY -0.00160 0.00000 0.00000 0.00000 -0.00023 57 4ZZ -0.00736 0.00000 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 61 5 C 1S 0.00024 -0.00090 -0.00037 -0.00000 -0.00011 62 2S 0.00763 0.01707 0.00258 0.00000 0.00167 63 2PX 0.02293 0.00599 0.01068 0.00000 -0.00060 64 2PY 0.01235 0.00775 -0.00018 0.00000 0.00228 65 2PZ 0.00000 0.00000 0.00000 0.03072 0.00000 66 3S -0.00468 0.01638 0.00021 -0.00000 0.00126 67 3PX 0.01012 -0.00076 0.00612 0.00000 -0.00001 68 3PY 0.00990 0.00325 0.00090 0.00000 0.00070 69 3PZ 0.00000 -0.00000 0.00000 0.04850 0.00000 70 4XX 0.00261 -0.00057 0.00079 0.00000 0.00016 71 4YY -0.00153 -0.00003 -0.00043 -0.00000 -0.00019 72 4ZZ -0.00050 -0.00053 -0.00005 -0.00000 -0.00003 73 4XY 0.00055 0.00014 -0.00008 0.00000 -0.00010 74 4XZ 0.00000 0.00000 0.00000 0.00085 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00032 -0.00000 76 6 C 1S -0.00003 0.00001 -0.00000 -0.00000 -0.00000 77 2S -0.00036 -0.00172 0.00000 0.00000 0.00003 78 2PX -0.00266 -0.00344 0.00000 0.00000 0.00017 79 2PY 0.00000 0.00000 0.00020 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 81 3S 0.00206 -0.00415 0.00000 0.00000 0.00032 82 3PX -0.00438 -0.00393 0.00000 0.00000 0.00064 83 3PY -0.00000 -0.00000 0.00081 0.00000 0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00048 0.00000 85 4XX 0.00032 0.00063 -0.00000 0.00000 0.00000 86 4YY -0.00011 -0.00017 0.00000 -0.00000 -0.00000 87 4ZZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 88 4XY -0.00000 -0.00000 -0.00007 -0.00000 0.00000 89 4XZ -0.00000 -0.00000 -0.00000 0.00017 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 91 7 C 1S 0.00003 0.00006 0.00002 0.00000 0.00000 92 2S -0.00053 -0.00072 -0.00017 -0.00000 -0.00000 93 2PX -0.00097 -0.00023 -0.00054 -0.00000 0.00000 94 2PY -0.00029 -0.00048 0.00019 0.00000 -0.00000 95 2PZ -0.00000 -0.00000 0.00000 -0.00125 -0.00000 96 3S -0.00381 -0.00431 -0.00063 -0.00000 0.00002 97 3PX -0.00289 -0.00077 -0.00086 -0.00000 0.00012 98 3PY -0.00181 -0.00078 -0.00000 0.00000 -0.00006 99 3PZ -0.00000 -0.00000 0.00000 -0.00685 -0.00000 100 4XX 0.00001 0.00005 -0.00005 -0.00000 0.00000 101 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 102 4ZZ 0.00001 0.00001 0.00000 -0.00000 -0.00000 103 4XY 0.00000 -0.00002 0.00002 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00001 0.00000 106 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 107 2S 0.00015 0.00006 0.00004 0.00000 0.00000 108 9 H 1S 0.00007 0.00014 0.00003 0.00000 -0.00000 109 2S 0.00087 0.00167 0.00024 0.00000 -0.00002 110 10 H 1S -0.00385 -0.00100 -0.00078 -0.00000 -0.00002 111 2S -0.01143 -0.00289 -0.00408 -0.00000 -0.00048 112 11 H 1S 0.04338 0.03921 0.01156 0.00000 0.00358 113 2S 0.02602 0.03136 0.00828 0.00000 0.00304 114 12 H 1S -0.00152 -0.00010 0.00061 0.00000 0.00000 115 2S -0.00504 -0.00135 -0.00385 -0.00000 0.00017 116 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 117 2S -0.00001 0.00000 -0.00004 0.00007 0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00000 0.00000 -0.00003 -0.00000 0.00000 120 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 2S -0.00001 0.00000 -0.00004 0.00007 0.00000 56 57 58 59 60 56 4YY 0.00109 57 4ZZ 0.00006 0.00092 58 4XY -0.00000 -0.00000 0.00143 59 4XZ -0.00000 -0.00000 0.00000 0.00035 60 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00052 61 5 C 1S 0.00000 0.00000 -0.00013 -0.00000 0.00000 62 2S -0.00031 -0.00030 0.00155 0.00000 -0.00000 63 2PX -0.00046 -0.00049 0.00209 0.00000 -0.00000 64 2PY -0.00034 -0.00022 -0.00005 0.00000 -0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00133 0.00034 66 3S -0.00021 -0.00048 0.00073 0.00000 -0.00000 67 3PX -0.00050 -0.00032 0.00015 0.00000 -0.00000 68 3PY -0.00056 -0.00024 0.00008 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00088 0.00026 70 4XX -0.00014 -0.00003 -0.00014 -0.00000 -0.00000 71 4YY 0.00004 0.00000 0.00001 -0.00000 0.00000 72 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 73 4XY 0.00000 -0.00003 0.00004 -0.00000 0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 76 6 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 77 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 78 2PX -0.00001 -0.00000 0.00000 0.00000 -0.00000 79 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00002 -0.00000 81 3S -0.00011 -0.00000 0.00000 0.00000 -0.00000 82 3PX -0.00017 -0.00001 0.00000 0.00000 -0.00000 83 3PY -0.00000 0.00000 -0.00007 -0.00000 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00018 -0.00000 85 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 92 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 93 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 96 3S 0.00001 0.00001 0.00000 -0.00000 0.00000 97 3PX -0.00006 0.00001 0.00000 0.00000 -0.00000 98 3PY 0.00004 0.00001 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 100 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 101 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 102 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 103 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 8 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 108 9 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 10 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 111 2S 0.00072 0.00007 0.00009 0.00000 0.00000 112 11 H 1S -0.00087 -0.00073 0.00328 0.00000 -0.00000 113 2S -0.00124 -0.00069 0.00060 0.00000 -0.00000 114 12 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 115 2S -0.00018 0.00006 0.00031 0.00000 -0.00000 116 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 117 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 118 14 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 119 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 120 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05226 62 2S -0.01433 0.33683 63 2PX 0.00000 0.00000 0.41239 64 2PY 0.00000 0.00000 -0.00000 0.43549 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.31063 66 3S -0.03112 0.21691 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07181 -0.00000 -0.00000 68 3PY 0.00000 0.00000 0.00000 0.08159 0.00000 69 3PZ 0.00000 0.00000 -0.00000 0.00000 0.11423 70 4XX -0.00130 -0.00298 0.00000 0.00000 0.00000 71 4YY -0.00166 0.00299 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01148 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00043 -0.00178 -0.00062 -0.00000 77 2S -0.00043 0.00952 0.02963 0.00972 0.00000 78 2PX -0.00180 0.02914 0.04826 0.02456 0.00000 79 2PY -0.00058 0.00975 0.02466 0.00048 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.01999 81 3S 0.00023 0.00773 0.02288 0.01235 0.00000 82 3PX -0.00093 0.01735 0.00599 0.00788 0.00000 83 3PY -0.00037 0.00264 0.01070 -0.00022 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.03119 85 4XX -0.00011 0.00167 -0.00060 0.00228 0.00000 86 4YY 0.00000 -0.00031 -0.00047 -0.00034 -0.00000 87 4ZZ 0.00000 -0.00030 -0.00049 -0.00022 0.00000 88 4XY -0.00013 0.00154 0.00208 -0.00006 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00133 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00034 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00007 -0.00010 -0.00022 -0.00000 93 2PX 0.00000 -0.00005 -0.00004 -0.00006 -0.00000 94 2PY 0.00000 -0.00025 -0.00026 -0.00054 -0.00000 95 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00001 96 3S -0.00003 -0.00050 0.00030 -0.00343 -0.00000 97 3PX -0.00008 0.00055 0.00031 0.00147 0.00000 98 3PY 0.00008 -0.00243 -0.00176 -0.00530 -0.00000 99 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 100 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY -0.00000 0.00001 0.00002 0.00003 -0.00000 102 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 103 4XY -0.00000 0.00002 0.00004 0.00006 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00002 106 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00000 0.00011 0.00021 0.00020 0.00000 108 9 H 1S 0.00000 -0.00017 -0.00063 -0.00000 -0.00000 109 2S 0.00017 -0.00243 -0.00847 -0.00000 -0.00000 110 10 H 1S -0.00205 0.03309 0.00000 0.09974 0.00000 111 2S -0.00126 0.01292 0.00000 0.05447 0.00000 112 11 H 1S 0.00000 -0.00017 -0.00063 -0.00000 -0.00000 113 2S 0.00017 -0.00246 -0.00848 -0.00001 -0.00000 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00000 0.00011 0.00021 0.00020 0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 2S -0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 2S -0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.23123 67 3PX 0.00000 0.04460 68 3PY 0.00000 -0.00000 0.04971 69 3PZ 0.00000 -0.00000 0.00000 0.12993 70 4XX -0.00312 0.00000 0.00000 0.00000 0.00126 71 4YY 0.00408 0.00000 0.00000 0.00000 -0.00032 72 4ZZ -0.00737 0.00000 0.00000 0.00000 0.00010 73 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00030 -0.00104 -0.00026 -0.00000 -0.00012 77 2S 0.00602 0.01300 0.00698 0.00000 0.00175 78 2PX 0.02518 0.00628 0.00684 0.00000 -0.00096 79 2PY 0.00608 0.01150 -0.00102 0.00000 0.00188 80 2PZ 0.00000 0.00000 0.00000 0.03031 0.00000 81 3S -0.00431 0.01053 0.00988 0.00000 0.00260 82 3PX 0.01666 -0.00075 0.00331 0.00000 -0.00056 83 3PY 0.00026 0.00595 0.00084 0.00000 0.00079 84 3PZ 0.00000 0.00000 0.00000 0.04946 0.00000 85 4XX 0.00127 -0.00003 0.00070 0.00000 0.00016 86 4YY -0.00021 -0.00050 -0.00056 -0.00000 -0.00014 87 4ZZ -0.00049 -0.00032 -0.00024 -0.00000 -0.00003 88 4XY 0.00072 0.00014 0.00008 0.00000 -0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00088 -0.00000 90 4YZ -0.00000 -0.00000 -0.00000 0.00025 -0.00000 91 7 C 1S -0.00002 0.00005 -0.00003 -0.00000 0.00000 92 2S -0.00054 -0.00108 -0.00107 -0.00000 -0.00001 93 2PX -0.00119 -0.00038 -0.00025 -0.00000 0.00000 94 2PY -0.00187 -0.00288 -0.00029 -0.00000 -0.00002 95 2PZ -0.00000 -0.00000 -0.00000 -0.00019 -0.00000 96 3S 0.00095 -0.00071 -0.00522 -0.00000 -0.00014 97 3PX -0.00033 0.00001 0.00109 0.00000 0.00004 98 3PY -0.00501 -0.00424 -0.00331 -0.00000 -0.00022 99 3PZ -0.00000 -0.00000 -0.00000 -0.00125 -0.00000 100 4XX 0.00003 0.00008 -0.00002 -0.00000 0.00000 101 4YY 0.00002 0.00002 0.00016 -0.00000 0.00000 102 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 103 4XY 0.00014 0.00005 0.00011 0.00000 -0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00000 105 4YZ 0.00000 0.00000 -0.00000 0.00023 0.00000 106 8 H 1S 0.00007 0.00015 0.00002 0.00000 0.00000 107 2S 0.00092 0.00157 0.00056 0.00000 0.00000 108 9 H 1S -0.00293 -0.00217 -0.00001 -0.00000 0.00011 109 2S -0.00815 -0.00847 -0.00001 -0.00000 0.00061 110 10 H 1S 0.04460 0.00000 0.04994 0.00000 -0.00124 111 2S 0.02598 0.00000 0.03937 0.00000 -0.00285 112 11 H 1S -0.00295 -0.00215 -0.00001 -0.00000 0.00011 113 2S -0.00824 -0.00835 -0.00001 -0.00000 0.00060 114 12 H 1S 0.00007 0.00016 0.00002 -0.00000 0.00000 115 2S 0.00094 0.00161 0.00056 0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00001 0.00000 118 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00001 0.00001 0.00000 71 72 73 74 75 71 4YY 0.00177 72 4ZZ -0.00005 0.00091 73 4XY 0.00000 0.00000 0.00106 74 4XZ -0.00000 0.00000 0.00000 0.00060 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 76 6 C 1S 0.00001 0.00000 -0.00012 -0.00000 0.00000 77 2S -0.00035 -0.00030 0.00156 0.00000 -0.00000 78 2PX -0.00006 -0.00057 0.00251 0.00000 0.00000 79 2PY -0.00030 -0.00015 -0.00002 -0.00000 -0.00000 80 2PZ -0.00000 0.00000 -0.00000 0.00125 0.00050 81 3S -0.00152 -0.00050 0.00055 0.00000 -0.00000 82 3PX -0.00007 -0.00053 0.00014 0.00000 0.00000 83 3PY -0.00043 -0.00005 -0.00008 -0.00000 -0.00000 84 3PZ -0.00000 -0.00000 -0.00000 0.00085 0.00032 85 4XX -0.00019 -0.00003 -0.00010 -0.00000 -0.00000 86 4YY 0.00004 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00003 -0.00000 0.00000 88 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 92 2S 0.00002 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00000 0.00000 0.00000 0.00000 94 2PY 0.00010 -0.00000 0.00006 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 3S 0.00028 0.00000 0.00011 0.00000 0.00000 97 3PX -0.00012 -0.00001 0.00003 0.00000 -0.00000 98 3PY 0.00057 0.00001 0.00011 -0.00000 0.00000 99 3PZ 0.00000 -0.00000 0.00000 0.00014 0.00004 100 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 101 4YY -0.00000 -0.00000 0.00000 0.00000 -0.00000 102 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 103 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 108 9 H 1S -0.00001 0.00000 -0.00001 -0.00000 -0.00000 109 2S -0.00026 0.00006 -0.00004 -0.00000 -0.00000 110 10 H 1S 0.00732 -0.00072 -0.00000 -0.00000 0.00000 111 2S 0.00534 -0.00068 -0.00000 -0.00000 0.00000 112 11 H 1S -0.00001 0.00000 -0.00001 0.00000 -0.00000 113 2S -0.00025 0.00006 -0.00004 0.00000 -0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S -0.00002 -0.00000 0.00000 -0.00000 -0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 119 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 120 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05188 77 2S -0.01416 0.33531 78 2PX 0.00000 0.00000 0.43251 79 2PY 0.00000 0.00000 -0.00000 0.40624 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32191 81 3S -0.03068 0.21288 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.08176 -0.00000 -0.00000 83 3PY 0.00000 0.00000 -0.00000 0.06459 0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 0.11850 85 4XX -0.00158 0.00168 0.00000 0.00000 0.00000 86 4YY -0.00138 -0.00148 0.00000 0.00000 0.00000 87 4ZZ -0.00087 -0.01149 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00044 -0.00000 -0.00248 -0.00000 92 2S -0.00045 0.00996 -0.00000 0.04140 0.00000 93 2PX 0.00000 -0.00000 0.00153 -0.00000 -0.00000 94 2PY -0.00230 0.03785 -0.00000 0.09434 0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00000 0.02007 96 3S 0.00024 0.00752 0.00000 0.03470 0.00000 97 3PX -0.00000 -0.00000 0.00744 0.00000 0.00000 98 3PY -0.00145 0.02153 -0.00000 0.02087 0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00000 0.03302 100 4XX 0.00000 -0.00048 -0.00000 -0.00119 -0.00000 101 4YY -0.00022 0.00320 0.00000 0.00155 -0.00000 102 4ZZ 0.00000 -0.00029 -0.00000 -0.00067 0.00000 103 4XY -0.00000 -0.00000 0.00201 -0.00000 -0.00000 104 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00175 106 8 H 1S 0.00000 -0.00017 -0.00012 -0.00047 -0.00000 107 2S 0.00017 -0.00253 -0.00199 -0.00702 -0.00000 108 9 H 1S -0.00206 0.03335 0.07490 0.02439 0.00000 109 2S -0.00132 0.01364 0.04106 0.01289 0.00000 110 10 H 1S 0.00000 -0.00018 -0.00021 -0.00041 -0.00000 111 2S 0.00018 -0.00260 -0.00249 -0.00561 -0.00000 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 0.00011 0.00037 0.00002 0.00000 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00000 0.00000 -0.00001 -0.00000 120 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 82 83 84 85 81 3S 0.22553 82 3PX 0.00000 0.05081 83 3PY 0.00000 -0.00000 0.03775 84 3PZ 0.00000 -0.00000 0.00000 0.13538 85 4XX 0.00288 0.00000 0.00000 0.00000 0.00133 86 4YY -0.00157 0.00000 0.00000 0.00000 -0.00023 87 4ZZ -0.00734 0.00000 0.00000 0.00000 -0.00001 88 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 C 1S -0.00014 0.00000 -0.00193 -0.00000 0.00000 92 2S 0.01145 0.00000 0.02607 0.00000 -0.00057 93 2PX -0.00000 0.00449 0.00000 0.00000 -0.00000 94 2PY 0.02394 -0.00000 0.01453 0.00000 -0.00137 95 2PZ 0.00000 -0.00000 0.00000 0.02898 -0.00000 96 3S 0.00128 0.00000 0.02190 0.00000 -0.00200 97 3PX -0.00000 0.00787 0.00000 0.00000 -0.00000 98 3PY 0.01014 -0.00000 0.00232 0.00000 -0.00183 99 3PZ 0.00000 -0.00000 0.00000 0.05017 -0.00000 100 4XX -0.00128 0.00000 -0.00112 -0.00000 0.00002 101 4YY 0.00300 -0.00000 0.00039 -0.00000 -0.00000 102 4ZZ -0.00063 -0.00000 -0.00071 -0.00000 0.00000 103 4XY 0.00000 0.00061 -0.00000 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00123 -0.00000 106 8 H 1S -0.00151 -0.00026 0.00046 0.00000 0.00000 107 2S -0.00501 -0.00164 -0.00407 -0.00000 0.00017 108 9 H 1S 0.04334 0.03914 0.01156 0.00000 0.00359 109 2S 0.02596 0.03118 0.00836 0.00000 0.00306 110 10 H 1S -0.00384 -0.00105 -0.00081 -0.00000 -0.00002 111 2S -0.01142 -0.00304 -0.00419 -0.00000 -0.00048 112 11 H 1S 0.00007 0.00014 0.00003 0.00000 -0.00000 113 2S 0.00086 0.00169 0.00025 0.00000 -0.00002 114 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 115 2S 0.00015 0.00010 0.00003 0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00000 -0.00000 0.00001 0.00000 -0.00000 119 2S 0.00001 0.00000 -0.00004 -0.00000 0.00000 120 15 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 121 2S -0.00001 0.00000 -0.00005 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00110 87 4ZZ 0.00006 0.00091 88 4XY 0.00000 0.00000 0.00142 89 4XZ 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 91 7 C 1S -0.00024 0.00000 0.00000 -0.00000 -0.00000 92 2S 0.00359 -0.00033 -0.00000 -0.00000 0.00000 93 2PX 0.00000 0.00000 0.00177 0.00000 0.00000 94 2PY 0.00282 -0.00071 0.00000 -0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00181 96 3S 0.00362 -0.00052 -0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 98 3PY 0.00109 -0.00059 0.00000 -0.00000 0.00000 99 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00128 100 4XX -0.00002 0.00000 0.00000 0.00000 -0.00000 101 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00000 102 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 103 4XY -0.00000 -0.00000 -0.00032 -0.00000 -0.00000 104 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00002 106 8 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 107 2S -0.00018 0.00006 0.00031 0.00000 -0.00000 108 9 H 1S -0.00087 -0.00072 0.00327 0.00000 -0.00000 109 2S -0.00125 -0.00069 0.00060 0.00000 -0.00000 110 10 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 111 2S 0.00072 0.00007 0.00009 0.00000 0.00000 112 11 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 115 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 117 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 118 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 121 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 91 92 93 94 95 91 7 C 1S 2.05166 92 2S -0.01396 0.33294 93 2PX 0.00000 0.00000 0.40853 94 2PY 0.00000 0.00000 0.00000 0.41653 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.33704 96 3S -0.03036 0.20774 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.06488 -0.00000 -0.00000 98 3PY 0.00000 0.00000 0.00000 0.08786 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12996 100 4XX -0.00154 0.00080 0.00000 0.00000 0.00000 101 4YY -0.00145 -0.00039 0.00000 0.00000 0.00000 102 4ZZ -0.00086 -0.01170 0.00000 0.00000 0.00000 103 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00199 0.03169 0.07466 0.02413 0.00000 107 2S -0.00106 0.01011 0.04378 0.01436 0.00000 108 9 H 1S 0.00000 -0.00019 -0.00009 -0.00052 -0.00000 109 2S 0.00019 -0.00272 -0.00137 -0.00631 -0.00000 110 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 0.00010 0.00002 0.00035 0.00000 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00000 0.00009 0.00036 0.00003 0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 117 2S -0.00000 0.00007 0.00009 0.00020 -0.00014 118 14 H 1S 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 119 2S 0.00001 -0.00018 -0.00015 0.00031 0.00000 120 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 121 2S -0.00000 0.00007 0.00009 0.00020 -0.00014 96 97 98 99 100 96 3S 0.22463 97 3PX 0.00000 0.03878 98 3PY 0.00000 0.00000 0.06991 99 3PZ 0.00000 -0.00000 0.00000 0.15654 100 4XX 0.00152 0.00000 0.00000 0.00000 0.00111 101 4YY -0.00029 0.00000 0.00000 0.00000 -0.00013 102 4ZZ -0.00733 0.00000 0.00000 0.00000 -0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.04015 0.02961 0.01916 0.00000 0.00322 107 2S 0.02210 0.02316 0.01603 0.00000 0.00300 108 9 H 1S -0.00401 0.00012 -0.00123 -0.00000 0.00000 109 2S -0.01205 -0.00049 -0.00560 -0.00000 0.00012 110 10 H 1S 0.00008 -0.00003 0.00025 0.00000 -0.00000 111 2S 0.00101 -0.00028 0.00248 0.00000 -0.00000 112 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 113 2S 0.00021 0.00030 0.00008 0.00000 0.00000 114 12 H 1S 0.00006 0.00017 0.00002 0.00000 -0.00000 115 2S 0.00079 0.00180 0.00022 0.00000 -0.00002 116 13 H 1S 0.00003 0.00000 0.00004 -0.00009 0.00000 117 2S 0.00037 0.00022 0.00049 -0.00085 0.00000 118 14 H 1S -0.00017 0.00005 0.00045 0.00000 0.00000 119 2S 0.00062 -0.00005 0.00139 0.00000 0.00004 120 15 H 1S 0.00003 0.00000 0.00004 -0.00009 0.00000 121 2S 0.00037 0.00022 0.00049 -0.00085 0.00000 101 102 103 104 105 101 4YY 0.00076 102 4ZZ 0.00005 0.00095 103 4XY 0.00000 -0.00000 0.00164 104 4XZ -0.00000 -0.00000 0.00000 0.00038 105 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00061 106 8 H 1S -0.00052 -0.00075 0.00355 0.00000 -0.00000 107 2S -0.00085 -0.00071 0.00071 0.00000 -0.00000 108 9 H 1S 0.00003 0.00000 0.00007 0.00000 0.00000 109 2S -0.00006 0.00006 0.00031 0.00000 -0.00000 110 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 112 11 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00001 -0.00000 0.00000 -0.00000 -0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00004 -0.00000 -0.00001 -0.00000 -0.00000 120 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 2S -0.00001 -0.00000 0.00000 -0.00000 -0.00000 106 107 108 109 110 106 8 H 1S 0.21457 107 2S 0.10066 0.12747 108 9 H 1S -0.00001 -0.00068 0.21267 109 2S -0.00061 -0.00284 0.09273 0.10691 110 10 H 1S -0.00000 -0.00000 -0.00001 -0.00061 0.21301 111 2S -0.00000 -0.00012 -0.00059 -0.00246 0.09317 112 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 113 2S 0.00000 0.00001 -0.00000 -0.00012 -0.00060 114 12 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 115 2S -0.00000 -0.00012 0.00000 0.00001 -0.00000 116 13 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 117 2S 0.00001 -0.00002 0.00000 0.00000 -0.00000 118 14 H 1S 0.00000 0.00054 -0.00000 -0.00000 -0.00000 119 2S 0.00113 0.00515 -0.00000 -0.00001 -0.00000 120 15 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 121 2S 0.00001 -0.00002 0.00000 0.00000 -0.00000 111 112 113 114 115 111 2S 0.10780 112 11 H 1S -0.00058 0.21268 113 2S -0.00239 0.09268 0.10672 114 12 H 1S -0.00000 -0.00001 -0.00064 0.21346 115 2S -0.00012 -0.00067 -0.00287 0.10044 0.12749 116 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00010 117 2S -0.00000 -0.00000 -0.00000 0.00015 0.00118 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 119 2S -0.00000 0.00000 0.00000 0.00000 -0.00006 120 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00010 121 2S -0.00000 -0.00000 -0.00000 0.00015 0.00118 116 117 118 119 120 116 13 H 1S 0.18670 117 2S 0.04448 0.03484 118 14 H 1S -0.00060 -0.00356 0.18502 119 2S -0.00350 -0.00347 0.04190 0.03235 120 15 H 1S -0.00067 -0.00432 -0.00060 -0.00350 0.18670 121 2S -0.00432 -0.00621 -0.00356 -0.00347 0.04448 121 121 2S 0.03484 Gross orbital populations: 1 1 1 N 1S 1.99164 2 2S 0.77968 3 2PX 0.84251 4 2PY 0.84231 5 2PZ 0.84124 6 3S 0.90596 7 3PX 0.53165 8 3PY 0.49902 9 3PZ 0.52059 10 4XX 0.01138 11 4YY -0.00049 12 4ZZ 0.01083 13 4XY 0.00704 14 4XZ 0.00598 15 4YZ 0.00960 16 2 C 1S 1.99177 17 2S 0.70929 18 2PX 0.79196 19 2PY 0.55573 20 2PZ 0.67321 21 3S 0.43738 22 3PX 0.14622 23 3PY 0.04053 24 3PZ 0.46215 25 4XX 0.00571 26 4YY 0.00970 27 4ZZ -0.02401 28 4XY 0.01155 29 4XZ 0.00747 30 4YZ 0.00381 31 3 C 1S 1.99186 32 2S 0.71013 33 2PX 0.73364 34 2PY 0.74928 35 2PZ 0.57031 36 3S 0.52557 37 3PX 0.19389 38 3PY 0.23467 39 3PZ 0.42646 40 4XX 0.00821 41 4YY 0.00359 42 4ZZ -0.02480 43 4XY 0.01395 44 4XZ 0.00324 45 4YZ 0.00490 46 4 C 1S 1.99188 47 2S 0.71564 48 2PX 0.76378 49 2PY 0.73511 50 2PZ 0.54303 51 3S 0.53938 52 3PX 0.23954 53 3PY 0.18526 54 3PZ 0.40010 55 4XX 0.01072 56 4YY 0.00334 57 4ZZ -0.02435 58 4XY 0.01233 59 4XZ 0.00274 60 4YZ 0.00438 61 5 C 1S 1.99191 62 2S 0.71779 63 2PX 0.74456 64 2PY 0.76495 65 2PZ 0.52817 66 3S 0.53790 67 3PX 0.16812 68 3PY 0.25206 69 3PZ 0.39366 70 4XX 0.00069 71 4YY 0.01516 72 4ZZ -0.02429 73 4XY 0.01044 74 4XZ 0.00499 75 4YZ 0.00210 76 6 C 1S 1.99188 77 2S 0.71544 78 2PX 0.76359 79 2PY 0.73462 80 2PZ 0.54463 81 3S 0.53908 82 3PX 0.23942 83 3PY 0.18585 84 3PZ 0.40069 85 4XX 0.01076 86 4YY 0.00337 87 4ZZ -0.02434 88 4XY 0.01225 89 4XZ 0.00274 90 4YZ 0.00434 91 7 C 1S 1.99186 92 2S 0.71216 93 2PX 0.73109 94 2PY 0.75097 95 2PZ 0.56806 96 3S 0.51533 97 3PX 0.19840 98 3PY 0.24109 99 3PZ 0.42668 100 4XX 0.00825 101 4YY 0.00359 102 4ZZ -0.02482 103 4XY 0.01404 104 4XZ 0.00323 105 4YZ 0.00501 106 8 H 1S 0.52662 107 2S 0.30110 108 9 H 1S 0.52286 109 2S 0.27832 110 10 H 1S 0.52350 111 2S 0.27867 112 11 H 1S 0.52290 113 2S 0.27809 114 12 H 1S 0.52519 115 2S 0.30055 116 13 H 1S 0.45991 117 2S 0.09768 118 14 H 1S 0.45906 119 2S 0.10132 120 15 H 1S 0.45991 121 2S 0.09768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.886911 0.141617 -0.056436 0.002562 0.000197 0.003396 2 C 0.141617 4.850798 0.527145 -0.022712 -0.031505 -0.025869 3 C -0.056436 0.527145 4.911984 0.540779 -0.038107 -0.035945 4 C 0.002562 -0.022712 0.540779 4.821765 0.531722 -0.025789 5 C 0.000197 -0.031505 -0.038107 0.531722 4.843161 0.534996 6 C 0.003396 -0.025869 -0.035945 -0.025789 0.534996 4.826056 7 C -0.042011 0.538466 -0.040041 -0.035064 -0.038280 0.539311 8 H -0.006169 -0.049621 0.003872 0.000257 0.003787 -0.023702 9 H -0.000077 0.003214 0.000609 0.003495 -0.032827 0.363384 10 H 0.000003 0.000637 0.003964 -0.034871 0.363981 -0.035162 11 H -0.000075 0.003106 -0.033896 0.363690 -0.032832 0.003508 12 H -0.004281 -0.054435 0.359517 -0.022956 0.003861 0.000283 13 H 0.292168 -0.019692 -0.000568 0.000015 0.000021 -0.000056 14 H 0.288956 -0.018988 0.002570 -0.000033 0.000010 -0.000030 15 H 0.292168 -0.019692 -0.000568 0.000015 0.000021 -0.000056 7 8 9 10 11 12 1 N -0.042011 -0.006169 -0.000077 0.000003 -0.000075 -0.004281 2 C 0.538466 -0.049621 0.003214 0.000637 0.003106 -0.054435 3 C -0.040041 0.003872 0.000609 0.003964 -0.033896 0.359517 4 C -0.035064 0.000257 0.003495 -0.034871 0.363690 -0.022956 5 C -0.038280 0.003787 -0.032827 0.363981 -0.032832 0.003861 6 C 0.539311 -0.023702 0.363384 -0.035162 0.003508 0.000283 7 C 4.891591 0.353533 -0.033728 0.003967 0.000619 0.003536 8 H 0.353533 0.543355 -0.004146 -0.000120 0.000009 -0.000125 9 H -0.033728 -0.004146 0.505036 -0.003664 -0.000126 0.000009 10 H 0.003967 -0.000120 -0.003664 0.507143 -0.003579 -0.000121 11 H 0.000619 0.000009 -0.000126 -0.003579 0.504762 -0.004189 12 H 0.003536 -0.000125 0.000009 -0.000121 -0.004189 0.541832 13 H 0.000416 -0.000015 0.000002 -0.000000 -0.000001 0.001435 14 H 0.002218 0.006826 -0.000009 -0.000000 0.000002 -0.000058 15 H 0.000416 -0.000015 0.000002 -0.000000 -0.000001 0.001435 13 14 15 1 N 0.292168 0.288956 0.292168 2 C -0.019692 -0.018988 -0.019692 3 C -0.000568 0.002570 -0.000568 4 C 0.000015 -0.000033 0.000015 5 C 0.000021 0.000010 0.000021 6 C -0.000056 -0.000030 -0.000056 7 C 0.000416 0.002218 0.000416 8 H -0.000015 0.006826 -0.000015 9 H 0.000002 -0.000009 0.000002 10 H -0.000000 -0.000000 -0.000000 11 H -0.000001 0.000002 -0.000001 12 H 0.001435 -0.000058 0.001435 13 H 0.310507 -0.011127 -0.015523 14 H -0.011127 0.301168 -0.011127 15 H -0.015523 -0.011127 0.310507 Mulliken charges: 1 1 N -0.798930 2 C 0.177529 3 C -0.144880 4 C -0.122874 5 C -0.108206 6 C -0.124327 7 C -0.144949 8 H 0.172272 9 H 0.198825 10 H 0.197823 11 H 0.199005 12 H 0.174256 13 H 0.442417 14 H 0.439621 15 H 0.442417 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.525525 2 C 0.177529 3 C 0.029376 4 C 0.076131 5 C 0.089618 6 C 0.074498 7 C 0.027323 Electronic spatial extent (au): = 719.7989 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0303 Y= 7.2895 Z= 0.0000 Tot= 7.2895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7604 YY= -5.2283 ZZ= -41.0740 XY= 0.0472 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4061 YY= 20.1259 ZZ= -15.7198 XY= 0.0472 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4630 YYY= 65.6752 ZZZ= -0.0000 XYY= 0.0934 XXY= 4.6860 XXZ= -0.0000 XZZ= 1.6265 YZZ= 12.9453 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.0954 YYYY= -317.4464 ZZZZ= -44.7436 XXXY= -4.1749 XXXZ= 0.0000 YYYX= -0.1121 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -108.4645 XXZZ= -62.2036 YYZZ= -89.4716 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 4.4997 N-N= 2.745328728620D+02 E-N=-1.205863150288D+03 KE= 2.843890645368D+02 Symmetry A' KE= 2.751329961875D+02 Symmetry A" KE= 9.256068349270D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.675853 21.959161 2 O -10.428094 15.884980 3 O -10.375224 15.882601 4 O -10.373686 15.882510 5 O -10.358120 15.882503 6 O -10.357797 15.882416 7 O -10.353814 15.883835 8 O -1.188090 1.845231 9 O -1.004523 1.503950 10 O -0.906134 1.564787 11 O -0.905562 1.632294 12 O -0.795320 1.354718 13 O -0.780558 1.563368 14 O -0.770494 1.363816 15 O -0.740548 1.508529 16 O -0.701826 1.294565 17 O -0.652073 1.295626 18 O -0.603060 1.448421 19 O -0.597100 1.283349 20 O -0.582376 1.222534 21 O -0.522436 0.981105 22 O -0.520541 1.409048 23 O -0.508613 1.382069 24 O -0.415568 1.156914 25 O -0.409644 1.126199 26 V -0.182495 1.348903 27 V -0.174262 1.223043 28 V -0.169604 1.367290 29 V -0.117290 1.170476 30 V -0.101017 1.255899 31 V -0.079727 1.637376 32 V -0.012998 1.710352 33 V -0.007768 1.550659 34 V -0.002761 1.039494 35 V 0.015529 1.391540 36 V 0.032022 1.344765 37 V 0.049009 1.323243 38 V 0.121027 1.549333 39 V 0.136373 1.534256 40 V 0.149727 1.753429 41 V 0.152702 1.632602 42 V 0.296019 1.547024 43 V 0.354024 2.729179 44 V 0.356212 1.995058 45 V 0.367908 1.983471 46 V 0.376919 2.086171 47 V 0.386793 2.019837 48 V 0.414747 1.982591 49 V 0.421886 2.314681 50 V 0.429774 1.999283 51 V 0.441963 2.078131 52 V 0.460207 1.993688 53 V 0.461649 1.982377 54 V 0.494817 2.129183 55 V 0.501526 2.218321 56 V 0.521298 2.499485 57 V 0.559983 2.051287 58 V 0.586929 2.951274 59 V 0.599497 2.139369 60 V 0.601720 2.013632 61 V 0.611873 2.907362 62 V 0.635562 2.658690 63 V 0.676433 2.694913 64 V 0.682849 2.703605 65 V 0.703354 2.623727 66 V 0.720861 2.519217 67 V 0.777204 2.584964 68 V 0.782571 2.534292 69 V 0.804537 2.417691 70 V 0.807599 2.622249 71 V 0.901814 2.219846 72 V 0.942783 2.190798 73 V 0.948513 2.203862 74 V 0.978739 2.323613 75 V 1.008435 2.258799 76 V 1.082888 2.390836 77 V 1.140425 2.520721 78 V 1.194042 2.534843 79 V 1.264901 2.504556 80 V 1.271892 2.584399 81 V 1.299660 2.639017 82 V 1.327437 2.649594 83 V 1.344047 2.676292 84 V 1.387998 2.750144 85 V 1.570670 3.173566 86 V 1.583440 3.132158 87 V 1.623869 3.113047 88 V 1.659970 3.127159 89 V 1.660557 3.050730 90 V 1.709468 3.094315 91 V 1.759043 3.307990 92 V 1.793860 3.455497 93 V 1.848685 3.566607 94 V 1.863163 3.576383 95 V 1.921008 3.490756 96 V 1.930437 3.409528 97 V 1.972924 3.382458 98 V 1.978703 3.540732 99 V 2.031028 3.456130 100 V 2.077813 3.739750 101 V 2.111327 3.514145 102 V 2.120714 3.558938 103 V 2.167548 3.633330 104 V 2.174228 3.794618 105 V 2.382295 4.014017 106 V 2.388843 4.097891 107 V 2.432615 3.872660 108 V 2.500616 4.345219 109 V 2.517245 4.423639 110 V 2.530805 4.405339 111 V 2.555332 4.493254 112 V 2.650037 4.344650 113 V 2.835562 4.845393 114 V 3.153336 5.164498 115 V 3.555285 10.060888 116 V 3.882718 10.133471 117 V 3.940348 10.147477 118 V 3.946201 10.142206 119 V 4.155779 10.116784 120 V 4.169965 10.097123 121 V 4.483805 10.386357 Total kinetic energy from orbitals= 2.843890645368D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H8N(+1) Storage needed: 44734 in NPA, 59167 in NBO ( 104856325 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99961 -14.52866 2 N 1 S Val( 2S) 1.41604 -0.91393 3 N 1 S Ryd( 3S) 0.00008 1.37687 4 N 1 S Ryd( 4S) 0.00001 3.40246 5 N 1 px Val( 2p) 1.50149 -0.54139 6 N 1 px Ryd( 3p) 0.00153 0.65416 7 N 1 py Val( 2p) 1.40210 -0.51893 8 N 1 py Ryd( 3p) 0.00115 0.50070 9 N 1 pz Val( 2p) 1.49822 -0.53966 10 N 1 pz Ryd( 3p) 0.00006 0.58143 11 N 1 dxy Ryd( 3d) 0.00070 1.76092 12 N 1 dxz Ryd( 3d) 0.00066 1.78068 13 N 1 dyz Ryd( 3d) 0.00115 1.59865 14 N 1 dx2y2 Ryd( 3d) 0.00060 2.00022 15 N 1 dz2 Ryd( 3d) 0.00061 1.88982 16 C 2 S Cor( 1S) 1.99886 -10.29786 17 C 2 S Val( 2S) 0.87859 -0.37049 18 C 2 S Ryd( 3S) 0.00084 0.80784 19 C 2 S Ryd( 4S) 0.00005 3.98292 20 C 2 px Val( 2p) 1.11204 -0.25444 21 C 2 px Ryd( 3p) 0.00453 0.66701 22 C 2 py Val( 2p) 0.76864 -0.23801 23 C 2 py Ryd( 3p) 0.00393 0.88670 24 C 2 pz Val( 2p) 1.14630 -0.31261 25 C 2 pz Ryd( 3p) 0.00259 0.47383 26 C 2 dxy Ryd( 3d) 0.00064 2.20714 27 C 2 dxz Ryd( 3d) 0.00080 1.71190 28 C 2 dyz Ryd( 3d) 0.00032 1.69989 29 C 2 dx2y2 Ryd( 3d) 0.00138 2.16394 30 C 2 dz2 Ryd( 3d) 0.00046 2.07774 31 C 3 S Cor( 1S) 1.99905 -10.23211 32 C 3 S Val( 2S) 0.97597 -0.35986 33 C 3 S Ryd( 3S) 0.00066 0.96492 34 C 3 S Ryd( 4S) 0.00003 3.91799 35 C 3 px Val( 2p) 1.14714 -0.22680 36 C 3 px Ryd( 3p) 0.00405 0.84296 37 C 3 py Val( 2p) 1.11110 -0.22503 38 C 3 py Ryd( 3p) 0.00436 0.64662 39 C 3 pz Val( 2p) 1.00056 -0.27622 40 C 3 pz Ryd( 3p) 0.00072 0.46441 41 C 3 dxy Ryd( 3d) 0.00091 2.17347 42 C 3 dxz Ryd( 3d) 0.00036 1.66525 43 C 3 dyz Ryd( 3d) 0.00048 1.71554 44 C 3 dx2y2 Ryd( 3d) 0.00052 2.20928 45 C 3 dz2 Ryd( 3d) 0.00047 2.10930 46 C 4 S Cor( 1S) 1.99915 -10.21973 47 C 4 S Val( 2S) 0.98728 -0.34797 48 C 4 S Ryd( 3S) 0.00060 0.99353 49 C 4 S Ryd( 4S) 0.00002 3.91189 50 C 4 px Val( 2p) 1.17784 -0.20885 51 C 4 px Ryd( 3p) 0.00535 0.85653 52 C 4 py Val( 2p) 1.06719 -0.19524 53 C 4 py Ryd( 3p) 0.00455 0.65220 54 C 4 pz Val( 2p) 0.95418 -0.25571 55 C 4 pz Ryd( 3p) 0.00039 0.47722 56 C 4 dxy Ryd( 3d) 0.00078 2.18473 57 C 4 dxz Ryd( 3d) 0.00038 1.66563 58 C 4 dyz Ryd( 3d) 0.00043 1.73500 59 C 4 dx2y2 Ryd( 3d) 0.00073 2.20047 60 C 4 dz2 Ryd( 3d) 0.00045 2.09662 61 C 5 S Cor( 1S) 1.99915 -10.21508 62 C 5 S Val( 2S) 0.99213 -0.34602 63 C 5 S Ryd( 3S) 0.00048 1.00404 64 C 5 S Ryd( 4S) 0.00003 3.91077 65 C 5 px Val( 2p) 1.04251 -0.18736 66 C 5 px Ryd( 3p) 0.00413 0.55417 67 C 5 py Val( 2p) 1.21223 -0.20778 68 C 5 py Ryd( 3p) 0.00532 0.96377 69 C 5 pz Val( 2p) 0.92985 -0.25087 70 C 5 pz Ryd( 3p) 0.00033 0.48297 71 C 5 dxy Ryd( 3d) 0.00066 2.21237 72 C 5 dxz Ryd( 3d) 0.00045 1.77217 73 C 5 dyz Ryd( 3d) 0.00037 1.63507 74 C 5 dx2y2 Ryd( 3d) 0.00089 2.18343 75 C 5 dz2 Ryd( 3d) 0.00045 2.10062 76 C 6 S Cor( 1S) 1.99915 -10.21936 77 C 6 S Val( 2S) 0.98676 -0.34769 78 C 6 S Ryd( 3S) 0.00060 0.99696 79 C 6 S Ryd( 4S) 0.00002 3.90618 80 C 6 px Val( 2p) 1.17805 -0.20886 81 C 6 px Ryd( 3p) 0.00536 0.85794 82 C 6 py Val( 2p) 1.06679 -0.19515 83 C 6 py Ryd( 3p) 0.00455 0.65208 84 C 6 pz Val( 2p) 0.95679 -0.25567 85 C 6 pz Ryd( 3p) 0.00042 0.47720 86 C 6 dxy Ryd( 3d) 0.00077 2.18469 87 C 6 dxz Ryd( 3d) 0.00038 1.66578 88 C 6 dyz Ryd( 3d) 0.00042 1.73447 89 C 6 dx2y2 Ryd( 3d) 0.00073 2.20043 90 C 6 dz2 Ryd( 3d) 0.00045 2.09591 91 C 7 S Cor( 1S) 1.99906 -10.23350 92 C 7 S Val( 2S) 0.97612 -0.36082 93 C 7 S Ryd( 3S) 0.00063 0.97509 94 C 7 S Ryd( 4S) 0.00003 3.90511 95 C 7 px Val( 2p) 1.14342 -0.22699 96 C 7 px Ryd( 3p) 0.00406 0.84307 97 C 7 py Val( 2p) 1.11226 -0.22650 98 C 7 py Ryd( 3p) 0.00419 0.65385 99 C 7 pz Val( 2p) 0.99860 -0.27653 100 C 7 pz Ryd( 3p) 0.00065 0.45942 101 C 7 dxy Ryd( 3d) 0.00091 2.17758 102 C 7 dxz Ryd( 3d) 0.00036 1.66313 103 C 7 dyz Ryd( 3d) 0.00049 1.71483 104 C 7 dx2y2 Ryd( 3d) 0.00052 2.20368 105 C 7 dz2 Ryd( 3d) 0.00047 2.10764 106 H 8 S Val( 1S) 0.74545 -0.07296 107 H 8 S Ryd( 2S) 0.00078 0.41882 108 H 9 S Val( 1S) 0.72548 -0.02956 109 H 9 S Ryd( 2S) 0.00059 0.43228 110 H 10 S Val( 1S) 0.72738 -0.02483 111 H 10 S Ryd( 2S) 0.00057 0.43727 112 H 11 S Val( 1S) 0.72558 -0.02957 113 H 11 S Ryd( 2S) 0.00059 0.43217 114 H 12 S Val( 1S) 0.74214 -0.06948 115 H 12 S Ryd( 2S) 0.00080 0.40779 116 H 13 S Val( 1S) 0.50123 -0.12918 117 H 13 S Ryd( 2S) 0.00099 0.38201 118 H 14 S Val( 1S) 0.50351 -0.13297 119 H 14 S Ryd( 2S) 0.00107 0.39516 120 H 15 S Val( 1S) 0.50123 -0.12918 121 H 15 S Ryd( 2S) 0.00099 0.38201 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.82401 1.99961 5.81785 0.00655 7.82401 C 2 0.08004 1.99886 3.90557 0.01553 5.91996 C 3 -0.24638 1.99905 4.23477 0.01256 6.24638 C 4 -0.19933 1.99915 4.18649 0.01369 6.19933 C 5 -0.18897 1.99915 4.17672 0.01310 6.18897 C 6 -0.20123 1.99915 4.18838 0.01370 6.20123 C 7 -0.24176 1.99906 4.23039 0.01231 6.24176 H 8 0.25377 0.00000 0.74545 0.00078 0.74623 H 9 0.27393 0.00000 0.72548 0.00059 0.72607 H 10 0.27205 0.00000 0.72738 0.00057 0.72795 H 11 0.27384 0.00000 0.72558 0.00059 0.72616 H 12 0.25707 0.00000 0.74214 0.00080 0.74293 H 13 0.49779 0.00000 0.50123 0.00099 0.50221 H 14 0.49542 0.00000 0.50351 0.00107 0.50458 H 15 0.49779 0.00000 0.50123 0.00099 0.50221 ======================================================================= * Total * 1.00000 13.99404 35.91217 0.09380 50.00000 Natural Population -------------------------------------------------------- Core 13.99404 ( 99.9574% of 14) Valence 35.91217 ( 99.7560% of 36) Natural Minimal Basis 49.90620 ( 99.8124% of 50) Natural Rydberg Basis 0.09380 ( 0.1876% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.42)2p( 4.40) C 2 [core]2S( 0.88)2p( 3.03)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.20)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.18)3p( 0.01) C 6 [core]2S( 0.99)2p( 3.20)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.25)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.74) H 13 1S( 0.50) H 14 1S( 0.50) H 15 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 46.90264 3.09736 7 15 0 3 3 3 0.44 2(2) 1.90 46.90264 3.09736 7 15 0 3 3 3 0.44 3(1) 1.80 46.90264 3.09736 7 15 0 3 3 3 0.44 4(2) 1.80 46.90264 3.09736 7 15 0 3 3 3 0.44 5(1) 1.70 47.43739 2.56261 7 16 0 2 2 3 0.44 6(2) 1.70 47.43739 2.56261 7 16 0 2 2 3 0.44 7(1) 1.60 48.74464 1.25536 7 18 0 0 0 3 0.43 8(2) 1.60 48.72581 1.27419 7 18 0 0 0 3 0.44 9(3) 1.60 48.74464 1.25536 7 18 0 0 0 3 0.43 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. 10(1) 1.50 48.03667 1.96333 7 17 0 1 0 5 0.73 11(2) 1.50 46.63828 3.36172 7 17 0 1 1 7 1.41 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 12(3) 1.50 47.94208 2.05792 7 17 0 1 0 6 0.74 13(4) 1.50 47.09608 2.90392 7 17 0 1 1 5 0.73 14(5) 1.50 48.01784 1.98216 7 17 0 1 0 5 0.73 15(6) 1.50 47.94208 2.05792 7 17 0 1 0 6 0.74 16(7) 1.50 48.01784 1.98216 7 17 0 1 0 5 0.73 17(8) 1.50 48.01784 1.98216 7 17 0 1 0 5 0.73 18(9) 1.50 47.94208 2.05792 7 17 0 1 0 6 0.74 19(1) 1.60 48.74464 1.25536 7 18 0 0 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 13.99405 ( 99.957% of 14) Valence Lewis 34.75059 ( 96.529% of 36) ================== ============================ Total Lewis 48.74464 ( 97.489% of 50) ----------------------------------------------------- Valence non-Lewis 1.19067 ( 2.381% of 50) Rydberg non-Lewis 0.06469 ( 0.129% of 50) ================== ============================ Total non-Lewis 1.25536 ( 2.511% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99510) BD ( 1) N 1 - C 2 ( 65.94%) 0.8120* N 1 s( 30.44%)p 2.28( 69.54%)d 0.00( 0.02%) -0.0001 -0.5517 -0.0034 -0.0016 -0.0012 0.0011 0.8338 -0.0099 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0138 0.0077 ( 34.06%) 0.5836* C 2 s( 23.23%)p 3.30( 76.63%)d 0.01( 0.15%) 0.0001 -0.4814 0.0220 0.0024 0.0002 0.0013 -0.8749 -0.0277 0.0000 0.0000 0.0001 0.0000 0.0000 0.0332 0.0187 2. (1.99137) BD ( 1) N 1 - H 13 ( 75.17%) 0.8670* N 1 s( 23.05%)p 3.34( 76.89%)d 0.00( 0.05%) -0.0001 0.4801 -0.0017 -0.0004 0.4096 -0.0032 0.3183 0.0136 0.7069 0.0013 0.0066 0.0146 0.0117 0.0022 0.0106 ( 24.83%) 0.4983* H 13 s(100.00%) 1.0000 0.0044 3. (1.99404) BD ( 1) N 1 - H 14 ( 74.98%) 0.8659* N 1 s( 23.39%)p 3.27( 76.56%)d 0.00( 0.05%) 0.0001 -0.4837 0.0007 0.0006 0.8147 -0.0075 -0.3188 -0.0147 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0141 0.0109 ( 25.02%) 0.5002* H 14 s(100.00%) -1.0000 -0.0038 4. (1.99137) BD ( 1) N 1 - H 15 ( 75.17%) 0.8670* N 1 s( 23.05%)p 3.34( 76.89%)d 0.00( 0.05%) -0.0001 0.4801 -0.0017 -0.0004 0.4096 -0.0032 0.3183 0.0136 -0.7069 -0.0013 0.0066 -0.0146 -0.0117 0.0022 0.0106 ( 24.83%) 0.4983* H 15 s(100.00%) 1.0000 0.0044 5. (1.98005) BD ( 1) C 2 - C 3 ( 51.59%) 0.7182* C 2 s( 38.33%)p 1.61( 61.64%)d 0.00( 0.03%) -0.0002 0.6191 0.0055 0.0008 0.7073 0.0055 -0.3405 0.0097 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0113 -0.0102 ( 48.41%) 0.6958* C 3 s( 33.53%)p 1.98( 66.42%)d 0.00( 0.05%) 0.0000 0.5790 -0.0107 0.0004 -0.6906 0.0013 0.4319 0.0274 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0076 -0.0123 6. (1.98026) BD ( 1) C 2 - C 7 ( 51.56%) 0.7180* C 2 s( 38.38%)p 1.60( 61.58%)d 0.00( 0.03%) -0.0002 0.6195 0.0055 0.0007 -0.7067 -0.0058 -0.3410 0.0101 0.0000 0.0000 0.0109 0.0000 0.0000 0.0111 -0.0099 ( 48.44%) 0.6960* C 7 s( 33.58%)p 1.98( 66.38%)d 0.00( 0.05%) -0.0000 0.5794 -0.0104 0.0003 0.6907 -0.0013 0.4312 0.0272 0.0000 0.0000 0.0156 0.0000 0.0000 0.0077 -0.0123 7. (1.72927) BD ( 2) C 2 - C 7 ( 55.63%) 0.7459* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0196 0.0000 -0.0112 -0.0064 0.0000 0.0000 ( 44.37%) 0.6661* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0015 0.0000 0.0211 0.0042 0.0000 0.0000 8. (1.97607) BD ( 1) C 3 - C 4 ( 51.32%) 0.7164* C 3 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) 0.0003 -0.6020 0.0074 -0.0009 -0.0056 -0.0308 0.7976 0.0105 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0149 0.0113 ( 48.68%) 0.6977* C 4 s( 33.87%)p 1.95( 66.08%)d 0.00( 0.05%) -0.0001 -0.5819 0.0110 0.0000 -0.0103 -0.0326 -0.8120 -0.0163 0.0000 0.0000 0.0026 0.0000 0.0000 0.0174 0.0119 9. (1.64968) BD ( 2) C 3 - C 4 ( 51.72%) 0.7192* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0115 0.0000 -0.0104 -0.0148 0.0000 0.0000 ( 48.28%) 0.6948* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0071 0.0000 -0.0116 0.0180 0.0000 0.0000 10. (1.98152) BD ( 1) C 3 - H 12 ( 62.87%) 0.7929* C 3 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) -0.0003 0.5492 0.0141 -0.0010 0.7218 -0.0019 0.4197 -0.0221 0.0000 0.0000 0.0177 0.0000 0.0000 0.0082 -0.0130 ( 37.13%) 0.6094* H 12 s(100.00%) 1.0000 0.0013 11. (1.98431) BD ( 1) C 4 - C 5 ( 50.25%) 0.7089* C 4 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0000 0.5894 -0.0062 0.0010 -0.6930 0.0042 -0.4130 -0.0358 0.0000 0.0000 0.0131 0.0000 0.0000 0.0106 -0.0116 ( 49.75%) 0.7053* C 5 s( 34.37%)p 1.91( 65.59%)d 0.00( 0.04%) -0.0000 0.5862 -0.0080 0.0004 0.7064 0.0291 0.3945 -0.0207 0.0000 0.0000 0.0162 0.0000 0.0000 0.0064 -0.0116 12. (1.98209) BD ( 1) C 4 - H 11 ( 63.68%) 0.7980* C 4 s( 31.35%)p 2.19( 68.60%)d 0.00( 0.05%) -0.0003 0.5597 0.0131 -0.0007 0.7197 -0.0150 -0.4096 0.0063 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0102 -0.0123 ( 36.32%) 0.6027* H 11 s(100.00%) 1.0000 0.0013 13. (1.98407) BD ( 1) C 5 - C 6 ( 49.74%) 0.7053* C 5 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.04%) -0.0000 0.5862 -0.0079 0.0005 -0.7063 -0.0291 0.3946 -0.0208 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0063 -0.0115 ( 50.26%) 0.7089* C 6 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) -0.0000 0.5896 -0.0061 0.0010 0.6930 -0.0042 -0.4128 -0.0358 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0106 -0.0116 14. (1.60962) BD ( 2) C 5 - C 6 ( 48.99%) 0.6999* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 -0.0090 0.0197 0.0000 0.0000 ( 51.01%) 0.7142* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0117 0.0000 0.0205 0.0028 0.0000 0.0000 15. (1.98277) BD ( 1) C 5 - H 10 ( 63.61%) 0.7976* C 5 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0003 -0.5586 -0.0124 0.0006 0.0001 0.0000 0.8289 -0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.0123 ( 36.39%) 0.6032* H 10 s(100.00%) -1.0000 -0.0013 16. (1.97622) BD ( 1) C 6 - C 7 ( 48.63%) 0.6974* C 6 s( 33.86%)p 1.95( 66.09%)d 0.00( 0.05%) 0.0001 0.5818 -0.0112 -0.0001 -0.0107 -0.0325 0.8121 0.0165 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0175 -0.0119 ( 51.37%) 0.7167* C 7 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) -0.0003 0.6020 -0.0069 0.0010 -0.0068 -0.0308 -0.7975 -0.0105 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0150 -0.0114 17. (1.98198) BD ( 1) C 6 - H 9 ( 63.68%) 0.7980* C 6 s( 31.33%)p 2.19( 68.61%)d 0.00( 0.05%) 0.0003 -0.5596 -0.0132 0.0006 0.7197 -0.0150 0.4097 -0.0061 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0102 0.0123 ( 36.32%) 0.6026* H 9 s(100.00%) -1.0000 -0.0013 18. (1.98078) BD ( 1) C 7 - H 8 ( 62.69%) 0.7918* C 7 s( 30.13%)p 2.32( 69.81%)d 0.00( 0.06%) 0.0003 -0.5487 -0.0136 0.0011 0.7216 -0.0017 -0.4206 0.0232 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0083 0.0129 ( 37.31%) 0.6108* H 8 s(100.00%) -1.0000 -0.0014 19. (1.99961) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 20. (1.99886) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (0.00175) RY*( 1) N 1 s( 0.01%)p 1.00( 81.78%)d 0.22( 18.21%) -0.0000 -0.0001 0.0064 -0.0048 -0.0155 -0.9042 0.0012 0.0027 0.0000 0.0000 0.4254 0.0000 0.0000 -0.0170 0.0290 27. (0.00082) RY*( 2) N 1 s( 0.00%)p 1.00( 1.61%)d61.25( 98.39%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0186 -0.1254 0.0000 0.1267 0.9838 0.0000 0.0000 28. (0.00019) RY*( 3) N 1 s( 23.85%)p 3.04( 72.58%)d 0.15( 3.57%) -0.0000 -0.0220 0.4821 -0.0751 -0.0008 -0.0044 -0.0054 0.8519 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0714 0.1719 29. (0.00005) RY*( 4) N 1 s( 0.00%)p 1.00( 74.93%)d 0.33( 25.07%) 30. (0.00003) RY*( 5) N 1 s( 10.49%)p 0.01( 0.15%)d 8.52( 89.36%) 31. (0.00002) RY*( 6) N 1 s( 58.90%)p 0.45( 26.79%)d 0.24( 14.31%) 32. (0.00001) RY*( 7) N 1 s( 0.00%)p 1.00( 23.54%)d 3.25( 76.46%) 33. (0.00001) RY*( 8) N 1 s( 0.91%)p19.95( 18.06%)d89.50( 81.03%) 34. (0.00000) RY*( 9) N 1 s( 89.33%)p 0.00( 0.18%)d 0.12( 10.48%) 35. (0.00001) RY*(10) N 1 s( 16.58%)p 0.03( 0.50%)d 5.00( 82.93%) 36. (0.00473) RY*( 1) C 2 s( 0.18%)p99.99( 94.38%)d30.75( 5.44%) -0.0000 0.0005 0.0420 0.0019 -0.0042 0.9711 0.0019 0.0293 0.0000 0.0000 0.2327 0.0000 0.0000 0.0090 0.0117 37. (0.00368) RY*( 2) C 2 s( 8.77%)p 8.99( 78.91%)d 1.40( 12.32%) -0.0000 -0.0198 0.2936 -0.0335 0.0004 -0.0416 0.0043 0.8873 0.0000 0.0000 -0.0070 0.0000 0.0000 0.3471 0.0518 38. (0.00227) RY*( 3) C 2 s( 0.00%)p 1.00( 92.82%)d 0.08( 7.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.9632 0.0000 0.0325 0.2659 0.0000 0.0000 39. (0.00093) RY*( 4) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0471 0.0000 0.9977 0.0476 0.0000 0.0000 40. (0.00035) RY*( 5) C 2 s( 44.45%)p 0.45( 20.06%)d 0.80( 35.49%) -0.0000 0.0208 0.6655 -0.0351 0.0014 -0.0419 0.0449 -0.4436 0.0000 0.0000 0.0765 0.0000 0.0000 0.5243 0.2723 41. (0.00018) RY*( 6) C 2 s( 35.09%)p 0.05( 1.81%)d 1.80( 63.10%) 0.0000 -0.0019 0.5905 0.0465 0.0061 -0.1018 -0.0144 0.0868 -0.0000 -0.0000 0.3358 -0.0000 -0.0000 -0.7197 -0.0176 42. (0.00015) RY*( 7) C 2 s( 0.00%)p 1.00( 6.96%)d13.37( 93.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.2638 0.0000 -0.0584 0.9628 0.0000 0.0000 43. (0.00014) RY*( 8) C 2 s( 8.18%)p 0.53( 4.34%)d10.70( 87.48%) 0.0000 0.0010 0.2854 0.0181 -0.0156 0.2076 -0.0012 -0.0057 -0.0000 -0.0000 -0.9093 -0.0000 -0.0000 -0.2192 0.0050 44. (0.00005) RY*( 9) C 2 s( 84.60%)p 0.00( 0.17%)d 0.18( 15.23%) 45. (0.00001) RY*(10) C 2 s( 18.79%)p 0.03( 0.48%)d 4.30( 80.73%) 46. (0.00416) RY*( 1) C 3 s( 0.04%)p99.99( 93.68%)d99.99( 6.28%) -0.0000 0.0099 0.0164 -0.0059 -0.0304 -0.7005 -0.0121 -0.6671 -0.0000 -0.0000 0.2177 -0.0000 -0.0000 0.1200 -0.0321 47. (0.00254) RY*( 2) C 3 s( 0.66%)p99.99( 96.18%)d 4.79( 3.16%) -0.0000 -0.0132 0.0786 0.0162 -0.0220 0.6631 0.0216 -0.7219 0.0000 0.0000 -0.1424 0.0000 0.0000 0.1062 0.0091 48. (0.00100) RY*( 3) C 3 s( 0.00%)p 1.00( 51.77%)d 0.93( 48.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.7194 0.0000 -0.4187 0.5541 0.0000 0.0000 49. (0.00034) RY*( 4) C 3 s( 0.00%)p 1.00( 39.92%)d 1.51( 60.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.6318 0.0000 -0.0632 0.7725 0.0000 0.0000 50. (0.00025) RY*( 5) C 3 s( 96.78%)p 0.01( 0.74%)d 0.03( 2.49%) -0.0000 0.0033 0.9777 0.1092 -0.0177 -0.0039 -0.0085 0.0835 0.0000 0.0000 0.1481 0.0000 0.0000 0.0468 0.0270 51. (0.00007) RY*( 6) C 3 s( 5.24%)p 0.75( 3.92%)d17.34( 90.85%) 52. (0.00003) RY*( 7) C 3 s( 56.15%)p 0.01( 0.49%)d 0.77( 43.36%) 53. (0.00002) RY*( 8) C 3 s( 1.89%)p 2.68( 5.08%)d49.09( 93.03%) 54. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 8.34%)d10.98( 91.66%) 55. (0.00001) RY*(10) C 3 s( 39.28%)p 0.00( 0.02%)d 1.55( 60.70%) 56. (0.00490) RY*( 1) C 4 s( 0.41%)p99.99( 93.05%)d15.84( 6.53%) 0.0000 -0.0133 0.0617 0.0120 0.0277 0.8699 -0.0183 -0.4155 0.0000 0.0000 0.2202 0.0000 0.0000 -0.1283 0.0198 57. (0.00282) RY*( 2) C 4 s( 0.19%)p99.99( 98.25%)d 8.26( 1.56%) -0.0000 -0.0013 0.0434 0.0027 0.0191 -0.4370 0.0339 -0.8888 -0.0000 -0.0000 -0.0329 -0.0000 -0.0000 -0.1205 0.0006 58. (0.00059) RY*( 3) C 4 s( 0.00%)p 1.00( 18.84%)d 4.31( 81.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.4340 0.0000 0.3889 0.8126 0.0000 0.0000 59. (0.00026) RY*( 4) C 4 s( 0.00%)p 1.00( 68.54%)d 0.46( 31.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.8279 0.0000 -0.5279 -0.1895 0.0000 0.0000 60. (0.00022) RY*( 5) C 4 s( 92.06%)p 0.00( 0.08%)d 0.09( 7.86%) -0.0000 0.0023 0.9571 0.0680 -0.0148 -0.0045 0.0172 0.0148 0.0000 0.0000 -0.0645 0.0000 0.0000 0.2728 0.0068 61. (0.00008) RY*( 6) C 4 s( 4.91%)p 0.35( 1.72%)d19.02( 93.37%) 62. (0.00004) RY*( 7) C 4 s( 43.58%)p 0.02( 0.84%)d 1.28( 55.59%) 63. (0.00001) RY*( 8) C 4 s( 50.35%)p 0.00( 0.02%)d 0.99( 49.63%) 64. (0.00001) RY*( 9) C 4 s( 8.54%)p 0.72( 6.14%)d 9.99( 85.32%) 65. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 12.66%)d 6.90( 87.34%) 66. (0.00473) RY*( 1) C 5 s( 0.60%)p99.99( 92.20%)d11.91( 7.20%) -0.0000 -0.0134 0.0753 0.0140 0.0001 -0.0020 -0.0328 -0.9596 -0.0000 -0.0000 0.0006 -0.0000 -0.0000 0.2674 0.0215 67. (0.00257) RY*( 2) C 5 s( 0.00%)p 1.00( 98.45%)d 0.02( 1.55%) 0.0000 0.0000 0.0002 0.0001 0.0380 -0.9915 0.0001 0.0019 -0.0000 -0.0000 0.1247 -0.0000 -0.0000 -0.0009 0.0002 68. (0.00053) RY*( 3) C 5 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0353 0.0000 0.9992 -0.0145 0.0000 0.0000 69. (0.00023) RY*( 4) C 5 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.9312 0.0000 0.0382 0.3624 0.0000 0.0000 70. (0.00015) RY*( 5) C 5 s( 90.67%)p 0.00( 0.05%)d 0.10( 9.29%) 0.0000 0.0045 0.9439 0.1254 -0.0000 0.0009 0.0211 0.0049 0.0000 0.0000 0.0031 0.0000 0.0000 -0.2642 0.1519 71. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 1.61%)d61.25( 98.39%) 72. (0.00004) RY*( 7) C 5 s( 59.69%)p 0.01( 0.40%)d 0.67( 39.92%) 73. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 74. (0.00001) RY*( 9) C 5 s( 20.29%)p 0.33( 6.66%)d 3.60( 73.06%) 75. (0.00001) RY*(10) C 5 s( 28.80%)p 0.03( 0.75%)d 2.45( 70.45%) 76. (0.00491) RY*( 1) C 6 s( 0.43%)p99.99( 93.09%)d15.00( 6.47%) 0.0000 -0.0132 0.0632 0.0123 -0.0276 -0.8707 -0.0182 -0.4143 -0.0000 -0.0000 -0.2191 -0.0000 -0.0000 -0.1279 0.0196 77. (0.00280) RY*( 2) C 6 s( 0.15%)p99.99( 98.27%)d10.26( 1.58%) -0.0000 -0.0014 0.0391 0.0025 -0.0191 0.4357 0.0340 -0.8896 -0.0000 -0.0000 0.0325 -0.0000 -0.0000 -0.1214 0.0004 78. (0.00055) RY*( 3) C 6 s( 0.00%)p 1.00( 17.59%)d 4.68( 82.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.4193 0.0000 -0.4115 0.8092 0.0000 0.0000 79. (0.00027) RY*( 4) C 6 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.8373 0.0000 0.5197 -0.1696 0.0000 0.0000 80. (0.00022) RY*( 5) C 6 s( 91.20%)p 0.00( 0.07%)d 0.10( 8.74%) -0.0000 0.0022 0.9530 0.0608 0.0144 0.0080 0.0180 0.0089 0.0000 0.0000 0.0570 0.0000 0.0000 0.2900 0.0030 81. (0.00008) RY*( 6) C 6 s( 6.18%)p 0.28( 1.75%)d14.91( 92.07%) 82. (0.00004) RY*( 7) C 6 s( 41.58%)p 0.02( 0.80%)d 1.39( 57.62%) 83. (0.00001) RY*( 8) C 6 s( 52.38%)p 0.00( 0.03%)d 0.91( 47.59%) 84. (0.00001) RY*( 9) C 6 s( 8.12%)p 0.75( 6.09%)d10.57( 85.79%) 85. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 12.34%)d 7.10( 87.66%) 86. (0.00406) RY*( 1) C 7 s( 0.02%)p99.99( 93.14%)d99.99( 6.84%) -0.0000 0.0105 0.0043 -0.0093 0.0288 0.7490 -0.0140 -0.6078 0.0000 0.0000 -0.2349 0.0000 0.0000 0.1102 -0.0326 87. (0.00242) RY*( 2) C 7 s( 0.70%)p99.99( 96.76%)d 3.63( 2.54%) -0.0000 -0.0131 0.0814 0.0142 0.0252 -0.6083 0.0203 -0.7724 -0.0000 -0.0000 0.1132 -0.0000 -0.0000 0.1121 0.0059 88. (0.00111) RY*( 3) C 7 s( 0.00%)p 1.00( 48.23%)d 1.07( 51.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0125 0.6944 0.0000 0.4286 0.5779 0.0000 0.0000 89. (0.00033) RY*( 4) C 7 s( 0.00%)p 1.00( 43.27%)d 1.31( 56.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.6578 0.0000 0.0524 0.7514 0.0000 0.0000 90. (0.00025) RY*( 5) C 7 s( 96.35%)p 0.01( 0.69%)d 0.03( 2.96%) -0.0000 0.0032 0.9748 0.1149 0.0176 0.0053 -0.0076 0.0804 0.0000 0.0000 -0.1675 0.0000 0.0000 0.0257 0.0302 91. (0.00007) RY*( 6) C 7 s( 5.97%)p 0.57( 3.41%)d15.18( 90.62%) 92. (0.00003) RY*( 7) C 7 s( 53.15%)p 0.01( 0.30%)d 0.88( 46.55%) 93. (0.00002) RY*( 8) C 7 s( 1.76%)p 3.27( 5.77%)d52.41( 92.46%) 94. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 8.55%)d10.70( 91.45%) 95. (0.00001) RY*(10) C 7 s( 42.09%)p 0.00( 0.03%)d 1.38( 57.89%) 96. (0.00078) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 97. (0.00059) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 98. (0.00057) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 99. (0.00059) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 100. (0.00080) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 101. (0.00100) RY*( 1) H 13 s(100.00%) -0.0044 1.0000 102. (0.00108) RY*( 1) H 14 s(100.00%) -0.0038 1.0000 103. (0.00100) RY*( 1) H 15 s(100.00%) -0.0044 1.0000 104. (0.03204) BD*( 1) N 1 - C 2 ( 34.06%) 0.5836* N 1 s( 30.44%)p 2.28( 69.54%)d 0.00( 0.02%) 0.0001 0.5517 0.0034 0.0016 0.0012 -0.0011 -0.8338 0.0099 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0138 -0.0077 ( 65.94%) -0.8120* C 2 s( 23.23%)p 3.30( 76.63%)d 0.01( 0.15%) -0.0001 0.4814 -0.0220 -0.0024 -0.0002 -0.0013 0.8749 0.0277 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0332 -0.0187 105. (0.00898) BD*( 1) N 1 - H 13 ( 24.83%) 0.4983* N 1 s( 23.05%)p 3.34( 76.89%)d 0.00( 0.05%) 0.0001 -0.4801 0.0017 0.0004 -0.4096 0.0032 -0.3183 -0.0136 -0.7069 -0.0013 -0.0066 -0.0146 -0.0117 -0.0022 -0.0106 ( 75.17%) -0.8670* H 13 s(100.00%) -1.0000 -0.0044 106. (0.00626) BD*( 1) N 1 - H 14 ( 25.02%) 0.5002* N 1 s( 23.39%)p 3.27( 76.56%)d 0.00( 0.05%) -0.0001 0.4837 -0.0007 -0.0006 -0.8147 0.0075 0.3188 0.0147 -0.0000 -0.0000 -0.0132 -0.0000 -0.0000 0.0141 -0.0109 ( 74.98%) -0.8659* H 14 s(100.00%) 1.0000 0.0038 107. (0.00898) BD*( 1) N 1 - H 15 ( 24.83%) 0.4983* N 1 s( 23.05%)p 3.34( 76.89%)d 0.00( 0.05%) 0.0001 -0.4801 0.0017 0.0004 -0.4096 0.0032 -0.3183 -0.0136 0.7069 0.0013 -0.0066 0.0146 0.0117 -0.0022 -0.0106 ( 75.17%) -0.8670* H 15 s(100.00%) -1.0000 -0.0044 108. (0.01958) BD*( 1) C 2 - C 3 ( 48.41%) 0.6958* C 2 s( 38.33%)p 1.61( 61.64%)d 0.00( 0.03%) 0.0002 -0.6191 -0.0055 -0.0008 -0.7073 -0.0055 0.3405 -0.0097 -0.0000 -0.0000 0.0109 -0.0000 -0.0000 -0.0113 0.0102 ( 51.59%) -0.7182* C 3 s( 33.53%)p 1.98( 66.42%)d 0.00( 0.05%) -0.0000 -0.5790 0.0107 -0.0004 0.6906 -0.0013 -0.4319 -0.0274 -0.0000 -0.0000 0.0156 -0.0000 -0.0000 -0.0076 0.0123 109. (0.01934) BD*( 1) C 2 - C 7 ( 48.44%) 0.6960* C 2 s( 38.38%)p 1.60( 61.58%)d 0.00( 0.03%) 0.0002 -0.6195 -0.0055 -0.0007 0.7067 0.0058 0.3410 -0.0101 -0.0000 -0.0000 -0.0109 -0.0000 -0.0000 -0.0111 0.0099 ( 51.56%) -0.7180* C 7 s( 33.58%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 -0.5794 0.0104 -0.0003 -0.6907 0.0013 -0.4312 -0.0272 -0.0000 -0.0000 -0.0156 -0.0000 -0.0000 -0.0077 0.0123 110. (0.41605) BD*( 2) C 2 - C 7 ( 44.37%) 0.6661* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0196 -0.0000 0.0112 0.0064 -0.0000 -0.0000 ( 55.63%) -0.7459* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0015 -0.0000 -0.0211 -0.0042 -0.0000 -0.0000 111. (0.01175) BD*( 1) C 3 - C 4 ( 48.68%) 0.6977* C 3 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) -0.0003 0.6020 -0.0074 0.0009 0.0056 0.0308 -0.7976 -0.0105 -0.0000 -0.0000 0.0032 -0.0000 -0.0000 -0.0149 -0.0113 ( 51.32%) -0.7164* C 4 s( 33.87%)p 1.95( 66.08%)d 0.00( 0.05%) 0.0001 0.5819 -0.0110 -0.0000 0.0103 0.0326 0.8120 0.0163 -0.0000 -0.0000 -0.0026 -0.0000 -0.0000 -0.0174 -0.0119 112. (0.30563) BD*( 2) C 3 - C 4 ( 48.28%) 0.6948* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0115 -0.0000 0.0104 0.0148 -0.0000 -0.0000 ( 51.72%) -0.7192* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0071 -0.0000 0.0116 -0.0180 -0.0000 -0.0000 113. (0.01008) BD*( 1) C 3 - H 12 ( 37.13%) 0.6094* C 3 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) 0.0003 -0.5492 -0.0141 0.0010 -0.7218 0.0019 -0.4197 0.0221 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 -0.0082 0.0130 ( 62.87%) -0.7929* H 12 s(100.00%) -1.0000 -0.0013 114. (0.01249) BD*( 1) C 4 - C 5 ( 49.75%) 0.7053* C 4 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) 0.0000 -0.5894 0.0062 -0.0010 0.6930 -0.0042 0.4130 0.0358 -0.0000 -0.0000 -0.0131 -0.0000 -0.0000 -0.0106 0.0116 ( 50.25%) -0.7089* C 5 s( 34.37%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 -0.5862 0.0080 -0.0004 -0.7064 -0.0291 -0.3945 0.0207 -0.0000 -0.0000 -0.0162 -0.0000 -0.0000 -0.0064 0.0116 115. (0.00891) BD*( 1) C 4 - H 11 ( 36.32%) 0.6027* C 4 s( 31.35%)p 2.19( 68.60%)d 0.00( 0.05%) 0.0003 -0.5597 -0.0131 0.0007 -0.7197 0.0150 0.4096 -0.0063 -0.0000 -0.0000 0.0164 -0.0000 -0.0000 -0.0102 0.0123 ( 63.68%) -0.7980* H 11 s(100.00%) -1.0000 -0.0013 116. (0.01245) BD*( 1) C 5 - C 6 ( 50.26%) 0.7089* C 5 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.04%) -0.0000 0.5862 -0.0079 0.0005 -0.7063 -0.0291 0.3946 -0.0208 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0063 -0.0115 ( 49.74%) -0.7053* C 6 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) -0.0000 0.5896 -0.0061 0.0010 0.6930 -0.0042 -0.4128 -0.0358 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0106 -0.0116 117. (0.27778) BD*( 2) C 5 - C 6 ( 51.01%) 0.7142* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 -0.0090 0.0197 0.0000 0.0000 ( 48.99%) -0.6999* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0117 0.0000 0.0205 0.0028 0.0000 0.0000 118. (0.00927) BD*( 1) C 5 - H 10 ( 36.39%) 0.6032* C 5 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) -0.0003 0.5586 0.0124 -0.0006 -0.0001 -0.0000 -0.8289 0.0158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0195 -0.0123 ( 63.61%) -0.7976* H 10 s(100.00%) 1.0000 0.0013 119. (0.01186) BD*( 1) C 6 - C 7 ( 51.37%) 0.7167* C 6 s( 33.86%)p 1.95( 66.09%)d 0.00( 0.05%) 0.0001 0.5818 -0.0112 -0.0001 -0.0107 -0.0325 0.8121 0.0165 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0175 -0.0119 ( 48.63%) -0.6974* C 7 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) -0.0003 0.6020 -0.0069 0.0010 -0.0068 -0.0308 -0.7975 -0.0105 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0150 -0.0114 120. (0.00891) BD*( 1) C 6 - H 9 ( 36.32%) 0.6026* C 6 s( 31.33%)p 2.19( 68.61%)d 0.00( 0.05%) -0.0003 0.5596 0.0132 -0.0006 -0.7197 0.0150 -0.4097 0.0061 -0.0000 -0.0000 0.0164 -0.0000 -0.0000 0.0102 -0.0123 ( 63.68%) -0.7980* H 9 s(100.00%) 1.0000 0.0013 121. (0.01032) BD*( 1) C 7 - H 8 ( 37.31%) 0.6108* C 7 s( 30.13%)p 2.32( 69.81%)d 0.00( 0.06%) -0.0003 0.5487 0.0136 -0.0011 -0.7216 0.0017 0.4206 -0.0232 -0.0000 -0.0000 -0.0180 -0.0000 -0.0000 0.0083 -0.0129 ( 62.69%) -0.7918* H 8 s(100.00%) 1.0000 0.0014 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - H 13 35.3 35.3 36.5 39.2 2.7 -- -- -- 3. BD ( 1) N 1 - H 14 90.0 160.5 90.0 157.6 3.0 -- -- -- 4. BD ( 1) N 1 - H 15 144.7 35.3 143.5 39.2 2.7 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 330.0 90.0 335.1 5.1 90.0 146.3 3.7 6. BD ( 1) C 2 - C 7 90.0 210.0 90.0 204.9 5.1 90.0 33.6 3.6 7. BD ( 2) C 2 - C 7 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 272.6 2.6 90.0 87.0 3.0 9. BD ( 2) C 3 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - H 12 90.0 30.0 90.0 28.9 1.1 -- -- -- 11. BD ( 1) C 4 - C 5 90.0 210.0 90.0 213.1 3.1 90.0 26.9 3.1 13. BD ( 1) C 5 - C 6 90.0 150.0 90.0 153.1 3.1 90.0 326.9 3.1 14. BD ( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 90.0 90.0 93.0 3.0 90.0 267.3 2.7 18. BD ( 1) C 7 - H 8 90.0 150.0 90.0 151.1 1.1 -- -- -- 110. BD*( 2) C 2 - C 7 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) C 3 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 46. RY*( 1) C 3 0.61 2.01 0.031 1. BD ( 1) N 1 - C 2 / 86. RY*( 1) C 7 0.57 2.02 0.030 1. BD ( 1) N 1 - C 2 /111. BD*( 1) C 3 - C 4 1.10 1.33 0.034 1. BD ( 1) N 1 - C 2 /119. BD*( 1) C 6 - C 7 1.08 1.33 0.034 2. BD ( 1) N 1 - H 13 / 38. RY*( 3) C 2 0.96 1.45 0.033 2. BD ( 1) N 1 - H 13 /109. BD*( 1) C 2 - C 7 1.16 1.24 0.034 2. BD ( 1) N 1 - H 13 /110. BD*( 2) C 2 - C 7 1.72 0.73 0.035 3. BD ( 1) N 1 - H 14 / 36. RY*( 1) C 2 1.49 1.66 0.044 3. BD ( 1) N 1 - H 14 /108. BD*( 1) C 2 - C 3 2.68 1.24 0.052 4. BD ( 1) N 1 - H 15 / 38. RY*( 3) C 2 0.96 1.45 0.033 4. BD ( 1) N 1 - H 15 /109. BD*( 1) C 2 - C 7 1.16 1.24 0.034 4. BD ( 1) N 1 - H 15 /110. BD*( 2) C 2 - C 7 1.72 0.73 0.035 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) N 1 0.71 1.73 0.031 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 0.96 1.96 0.039 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 1.33 1.44 0.039 5. BD ( 1) C 2 - C 3 / 86. RY*( 1) C 7 0.64 1.93 0.032 5. BD ( 1) C 2 - C 3 / 87. RY*( 2) C 7 0.72 1.47 0.029 5. BD ( 1) C 2 - C 3 /106. BD*( 1) N 1 - H 14 0.92 0.99 0.027 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 2 - C 7 3.41 1.22 0.058 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - C 4 1.72 1.25 0.041 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 12 0.89 1.17 0.029 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 11 1.50 1.21 0.038 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 7 - H 8 1.76 1.17 0.041 6. BD ( 1) C 2 - C 7 / 46. RY*( 1) C 3 0.73 1.92 0.034 6. BD ( 1) C 2 - C 7 / 47. RY*( 2) C 3 0.55 1.47 0.026 6. BD ( 1) C 2 - C 7 / 76. RY*( 1) C 6 0.97 1.96 0.039 6. BD ( 1) C 2 - C 7 / 77. RY*( 2) C 6 1.31 1.44 0.039 6. BD ( 1) C 2 - C 7 /105. BD*( 1) N 1 - H 13 0.59 0.99 0.022 6. BD ( 1) C 2 - C 7 /107. BD*( 1) N 1 - H 15 0.59 0.99 0.022 6. BD ( 1) C 2 - C 7 /108. BD*( 1) C 2 - C 3 3.49 1.22 0.058 6. BD ( 1) C 2 - C 7 /113. BD*( 1) C 3 - H 12 1.78 1.17 0.041 6. BD ( 1) C 2 - C 7 /119. BD*( 1) C 6 - C 7 1.79 1.25 0.042 6. BD ( 1) C 2 - C 7 /120. BD*( 1) C 6 - H 9 1.50 1.21 0.038 6. BD ( 1) C 2 - C 7 /121. BD*( 1) C 7 - H 8 0.90 1.17 0.029 7. BD ( 2) C 2 - C 7 / 27. RY*( 2) N 1 0.64 2.08 0.035 7. BD ( 2) C 2 - C 7 / 48. RY*( 3) C 3 1.38 1.51 0.044 7. BD ( 2) C 2 - C 7 / 78. RY*( 3) C 6 0.64 1.97 0.034 7. BD ( 2) C 2 - C 7 /105. BD*( 1) N 1 - H 13 1.87 0.56 0.031 7. BD ( 2) C 2 - C 7 /107. BD*( 1) N 1 - H 15 1.87 0.56 0.031 7. BD ( 2) C 2 - C 7 /112. BD*( 2) C 3 - C 4 18.27 0.30 0.066 7. BD ( 2) C 2 - C 7 /117. BD*( 2) C 5 - C 6 13.92 0.31 0.059 8. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 1.61 1.60 0.046 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.55 1.96 0.029 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.74 1.95 0.034 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 1.34 1.41 0.039 8. BD ( 1) C 3 - C 4 /104. BD*( 1) N 1 - C 2 5.23 0.89 0.061 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 2 - C 3 2.49 1.19 0.049 8. BD ( 1) C 3 - C 4 /113. BD*( 1) C 3 - H 12 1.10 1.14 0.032 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - C 5 1.52 1.22 0.039 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 11 0.78 1.18 0.027 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 1.78 1.18 0.041 9. BD ( 2) C 3 - C 4 / 69. RY*( 4) C 5 1.06 1.01 0.032 9. BD ( 2) C 3 - C 4 /110. BD*( 2) C 2 - C 7 20.84 0.24 0.064 9. BD ( 2) C 3 - C 4 /117. BD*( 2) C 5 - C 6 17.66 0.28 0.064 10. BD ( 1) C 3 - H 12 / 37. RY*( 2) C 2 1.27 1.82 0.043 10. BD ( 1) C 3 - H 12 / 56. RY*( 1) C 4 1.27 1.78 0.043 10. BD ( 1) C 3 - H 12 /104. BD*( 1) N 1 - C 2 0.53 0.74 0.018 10. BD ( 1) C 3 - H 12 /109. BD*( 1) C 2 - C 7 3.92 1.05 0.057 10. BD ( 1) C 3 - H 12 /111. BD*( 1) C 3 - C 4 0.80 1.07 0.026 10. BD ( 1) C 3 - H 12 /114. BD*( 1) C 4 - C 5 2.96 1.08 0.050 11. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 1.55 1.43 0.042 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.63 1.92 0.031 11. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 1.51 1.40 0.041 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 3 - C 4 1.60 1.21 0.039 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - H 12 2.16 1.13 0.044 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 4 - H 11 0.91 1.17 0.029 11. BD ( 1) C 4 - C 5 /116. BD*( 1) C 5 - C 6 1.51 1.22 0.038 11. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 0.84 1.17 0.028 11. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 9 1.92 1.17 0.042 12. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 0.90 1.72 0.035 12. BD ( 1) C 4 - H 11 / 66. RY*( 1) C 5 1.11 1.78 0.040 12. BD ( 1) C 4 - H 11 /108. BD*( 1) C 2 - C 3 3.82 1.02 0.056 12. BD ( 1) C 4 - H 11 /111. BD*( 1) C 3 - C 4 0.60 1.05 0.022 12. BD ( 1) C 4 - H 11 /114. BD*( 1) C 4 - C 5 0.63 1.06 0.023 12. BD ( 1) C 4 - H 11 /116. BD*( 1) C 5 - C 6 3.25 1.06 0.052 13. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.63 1.92 0.031 13. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 1.51 1.40 0.041 13. BD ( 1) C 5 - C 6 / 86. RY*( 1) C 7 0.54 1.89 0.029 13. BD ( 1) C 5 - C 6 / 87. RY*( 2) C 7 1.44 1.42 0.041 13. BD ( 1) C 5 - C 6 /114. BD*( 1) C 4 - C 5 1.51 1.21 0.038 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - H 11 1.92 1.17 0.042 13. BD ( 1) C 5 - C 6 /118. BD*( 1) C 5 - H 10 0.84 1.17 0.028 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 6 - C 7 1.61 1.20 0.039 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 9 0.92 1.17 0.029 13. BD ( 1) C 5 - C 6 /121. BD*( 1) C 7 - H 8 2.20 1.13 0.045 14. BD ( 2) C 5 - C 6 / 59. RY*( 4) C 4 1.33 1.23 0.040 14. BD ( 2) C 5 - C 6 / 89. RY*( 4) C 7 1.28 1.55 0.044 14. BD ( 2) C 5 - C 6 /110. BD*( 2) C 2 - C 7 26.16 0.23 0.070 14. BD ( 2) C 5 - C 6 /112. BD*( 2) C 3 - C 4 20.00 0.26 0.065 15. BD ( 1) C 5 - H 10 / 56. RY*( 1) C 4 1.07 1.75 0.039 15. BD ( 1) C 5 - H 10 / 76. RY*( 1) C 6 1.07 1.75 0.039 15. BD ( 1) C 5 - H 10 /111. BD*( 1) C 3 - C 4 3.46 1.04 0.054 15. BD ( 1) C 5 - H 10 /114. BD*( 1) C 4 - C 5 0.59 1.05 0.022 15. BD ( 1) C 5 - H 10 /116. BD*( 1) C 5 - C 6 0.59 1.05 0.022 15. BD ( 1) C 5 - H 10 /119. BD*( 1) C 6 - C 7 3.47 1.04 0.054 16. BD ( 1) C 6 - C 7 / 36. RY*( 1) C 2 1.46 1.60 0.043 16. BD ( 1) C 6 - C 7 / 37. RY*( 2) C 2 0.69 1.96 0.033 16. BD ( 1) C 6 - C 7 / 66. RY*( 1) C 5 0.75 1.95 0.034 16. BD ( 1) C 6 - C 7 / 67. RY*( 2) C 5 1.33 1.41 0.039 16. BD ( 1) C 6 - C 7 /104. BD*( 1) N 1 - C 2 5.22 0.89 0.061 16. BD ( 1) C 6 - C 7 /109. BD*( 1) C 2 - C 7 2.47 1.19 0.048 16. BD ( 1) C 6 - C 7 /116. BD*( 1) C 5 - C 6 1.52 1.23 0.039 16. BD ( 1) C 6 - C 7 /118. BD*( 1) C 5 - H 10 1.77 1.18 0.041 16. BD ( 1) C 6 - C 7 /120. BD*( 1) C 6 - H 9 0.79 1.18 0.027 16. BD ( 1) C 6 - C 7 /121. BD*( 1) C 7 - H 8 1.11 1.14 0.032 17. BD ( 1) C 6 - H 9 / 66. RY*( 1) C 5 1.11 1.78 0.040 17. BD ( 1) C 6 - H 9 / 86. RY*( 1) C 7 0.94 1.73 0.036 17. BD ( 1) C 6 - H 9 /109. BD*( 1) C 2 - C 7 3.83 1.02 0.056 17. BD ( 1) C 6 - H 9 /114. BD*( 1) C 4 - C 5 3.25 1.06 0.052 17. BD ( 1) C 6 - H 9 /116. BD*( 1) C 5 - C 6 0.63 1.06 0.023 17. BD ( 1) C 6 - H 9 /119. BD*( 1) C 6 - C 7 0.59 1.05 0.022 18. BD ( 1) C 7 - H 8 / 37. RY*( 2) C 2 1.23 1.82 0.042 18. BD ( 1) C 7 - H 8 / 76. RY*( 1) C 6 1.29 1.78 0.043 18. BD ( 1) C 7 - H 8 /104. BD*( 1) N 1 - C 2 0.52 0.75 0.018 18. BD ( 1) C 7 - H 8 /108. BD*( 1) C 2 - C 3 3.87 1.05 0.057 18. BD ( 1) C 7 - H 8 /116. BD*( 1) C 5 - C 6 2.92 1.08 0.050 18. BD ( 1) C 7 - H 8 /119. BD*( 1) C 6 - C 7 0.79 1.07 0.026 19. CR ( 1) N 1 / 37. RY*( 2) C 2 1.00 15.65 0.112 19. CR ( 1) N 1 / 40. RY*( 5) C 2 1.09 15.65 0.117 20. CR ( 1) C 2 / 47. RY*( 2) C 3 1.68 10.90 0.121 20. CR ( 1) C 2 / 87. RY*( 2) C 7 1.66 10.90 0.120 20. CR ( 1) C 2 /104. BD*( 1) N 1 - C 2 1.32 10.35 0.105 20. CR ( 1) C 2 /108. BD*( 1) C 2 - C 3 0.62 10.65 0.073 20. CR ( 1) C 2 /109. BD*( 1) C 2 - C 7 0.62 10.65 0.073 20. CR ( 1) C 2 /113. BD*( 1) C 3 - H 12 0.57 10.60 0.070 20. CR ( 1) C 2 /121. BD*( 1) C 7 - H 8 0.58 10.60 0.070 21. CR ( 1) C 3 / 36. RY*( 1) C 2 1.57 11.00 0.118 21. CR ( 1) C 3 / 37. RY*( 2) C 2 0.72 11.36 0.081 21. CR ( 1) C 3 / 57. RY*( 2) C 4 1.71 10.81 0.121 21. CR ( 1) C 3 /104. BD*( 1) N 1 - C 2 0.98 10.29 0.090 21. CR ( 1) C 3 /109. BD*( 1) C 2 - C 7 0.87 10.59 0.086 21. CR ( 1) C 3 /114. BD*( 1) C 4 - C 5 0.59 10.62 0.071 22. CR ( 1) C 4 / 46. RY*( 1) C 3 0.51 11.27 0.067 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.93 10.82 0.090 22. CR ( 1) C 4 / 50. RY*( 5) C 3 0.50 11.12 0.067 22. CR ( 1) C 4 / 67. RY*( 2) C 5 1.54 10.80 0.115 22. CR ( 1) C 4 / 99. RY*( 1) H 11 0.53 10.65 0.067 22. CR ( 1) C 4 /108. BD*( 1) C 2 - C 3 0.79 10.57 0.082 22. CR ( 1) C 4 /113. BD*( 1) C 3 - H 12 0.61 10.52 0.072 22. CR ( 1) C 4 /116. BD*( 1) C 5 - C 6 0.61 10.61 0.072 22. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.53 10.57 0.067 23. CR ( 1) C 5 / 57. RY*( 2) C 4 1.40 10.79 0.110 23. CR ( 1) C 5 / 77. RY*( 2) C 6 1.39 10.79 0.110 23. CR ( 1) C 5 / 98. RY*( 1) H 10 0.53 10.65 0.067 23. CR ( 1) C 5 /111. BD*( 1) C 3 - C 4 0.63 10.59 0.073 23. CR ( 1) C 5 /115. BD*( 1) C 4 - H 11 0.55 10.56 0.068 23. CR ( 1) C 5 /119. BD*( 1) C 6 - C 7 0.64 10.59 0.074 23. CR ( 1) C 5 /120. BD*( 1) C 6 - H 9 0.55 10.56 0.068 24. CR ( 1) C 6 / 67. RY*( 2) C 5 1.55 10.79 0.115 24. CR ( 1) C 6 / 87. RY*( 2) C 7 1.05 10.82 0.095 24. CR ( 1) C 6 / 97. RY*( 1) H 9 0.53 10.65 0.067 24. CR ( 1) C 6 /109. BD*( 1) C 2 - C 7 0.79 10.57 0.082 24. CR ( 1) C 6 /114. BD*( 1) C 4 - C 5 0.61 10.61 0.072 24. CR ( 1) C 6 /118. BD*( 1) C 5 - H 10 0.53 10.57 0.067 24. CR ( 1) C 6 /121. BD*( 1) C 7 - H 8 0.63 10.52 0.073 25. CR ( 1) C 7 / 36. RY*( 1) C 2 1.80 11.00 0.126 25. CR ( 1) C 7 / 37. RY*( 2) C 2 0.54 11.36 0.070 25. CR ( 1) C 7 / 77. RY*( 2) C 6 1.70 10.81 0.121 25. CR ( 1) C 7 /104. BD*( 1) N 1 - C 2 0.98 10.29 0.091 25. CR ( 1) C 7 /108. BD*( 1) C 2 - C 3 0.87 10.59 0.086 25. CR ( 1) C 7 /116. BD*( 1) C 5 - C 6 0.58 10.62 0.071 110. BD*( 2) C 2 - C 7 / 39. RY*( 4) C 2 0.51 1.87 0.060 110. BD*( 2) C 2 - C 7 / 88. RY*( 3) C 7 1.74 1.28 0.092 110. BD*( 2) C 2 - C 7 /105. BD*( 1) N 1 - H 13 0.64 0.28 0.026 110. BD*( 2) C 2 - C 7 /107. BD*( 1) N 1 - H 15 0.64 0.28 0.026 110. BD*( 2) C 2 - C 7 /112. BD*( 2) C 3 - C 4 93.49 0.03 0.074 110. BD*( 2) C 2 - C 7 /117. BD*( 2) C 5 - C 6 68.70 0.04 0.079 112. BD*( 2) C 3 - C 4 / 49. RY*( 4) C 3 1.30 1.34 0.095 112. BD*( 2) C 3 - C 4 / 58. RY*( 3) C 4 0.67 1.65 0.076 112. BD*( 2) C 3 - C 4 / 59. RY*( 4) C 4 0.64 0.97 0.057 112. BD*( 2) C 3 - C 4 /117. BD*( 2) C 5 - C 6 170.68 0.01 0.077 117. BD*( 2) C 5 - C 6 / 69. RY*( 4) C 5 1.54 0.73 0.080 117. BD*( 2) C 5 - C 6 / 79. RY*( 4) C 6 1.66 0.94 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8N) 1. BD ( 1) N 1 - C 2 1.99510 -0.95568 111(v),119(v),46(v),86(v) 2. BD ( 1) N 1 - H 13 1.99137 -0.88574 110(v),109(v),38(v) 3. BD ( 1) N 1 - H 14 1.99404 -0.88836 108(v),36(v) 4. BD ( 1) N 1 - H 15 1.99137 -0.88574 110(v),109(v),38(v) 5. BD ( 1) C 2 - C 3 1.98005 -0.86796 109(g),121(v),111(g),115(v) 57(v),56(v),106(v),113(g) 87(v),26(v),86(v) 6. BD ( 1) C 2 - C 7 1.98026 -0.86807 108(g),119(g),113(v),120(v) 77(v),76(v),121(g),46(v) 105(v),107(v),47(v) 7. BD ( 2) C 2 - C 7 1.72927 -0.43049 112(v),117(v),105(v),107(v) 48(v),78(v),27(v) 8. BD ( 1) C 3 - C 4 1.97607 -0.83564 104(v),108(g),118(v),36(v) 114(g),67(v),113(g),115(g) 66(v),37(v) 9. BD ( 2) C 3 - C 4 1.64968 -0.39981 110(v),117(v),69(v) 10. BD ( 1) C 3 - H 12 1.98152 -0.69027 109(v),114(v),56(v),37(v) 111(g),104(v) 11. BD ( 1) C 4 - C 5 1.98431 -0.82604 113(v),120(v),111(g),47(v) 77(v),116(g),115(g),118(g) 76(v) 12. BD ( 1) C 4 - H 11 1.98209 -0.66660 108(v),116(v),66(v),46(v) 114(g),111(g) 13. BD ( 1) C 5 - C 6 1.98407 -0.82577 121(v),115(v),119(g),57(v) 114(g),87(v),120(g),118(g) 56(v),86(v) 14. BD ( 2) C 5 - C 6 1.60962 -0.38747 110(v),112(v),59(v),89(v) 15. BD ( 1) C 5 - H 10 1.98277 -0.66211 119(v),111(v),56(v),76(v) 116(g),114(g) 16. BD ( 1) C 6 - C 7 1.97622 -0.83636 104(v),109(g),118(v),116(g) 36(v),67(v),121(g),120(g) 66(v),37(v) 17. BD ( 1) C 6 - H 9 1.98198 -0.66639 109(v),114(v),66(v),86(v) 116(g),119(g) 18. BD ( 1) C 7 - H 8 1.98078 -0.69224 108(v),116(v),76(v),37(v) 119(g),104(v) 19. CR ( 1) N 1 1.99961 -14.52876 40(v),37(v) 20. CR ( 1) C 2 1.99886 -10.29823 47(v),87(v),104(g),108(g) 109(g),121(v),113(v) 21. CR ( 1) C 3 1.99906 -10.23257 57(v),36(v),104(v),109(v) 37(v),114(v) 22. CR ( 1) C 4 1.99916 -10.22000 67(v),47(v),108(v),113(v) 116(v),118(v),99(v),46(v) 50(v) 23. CR ( 1) C 5 1.99915 -10.21543 57(v),77(v),119(v),111(v) 115(v),120(v),98(v) 24. CR ( 1) C 6 1.99915 -10.21964 67(v),87(v),109(v),121(v) 114(v),118(v),97(v) 25. CR ( 1) C 7 1.99906 -10.23399 36(v),77(v),104(v),108(v) 116(v),37(v) 26. RY*( 1) N 1 0.00175 0.85806 27. RY*( 2) N 1 0.00082 1.65412 28. RY*( 3) N 1 0.00019 0.77374 29. RY*( 4) N 1 0.00005 0.74632 30. RY*( 5) N 1 0.00003 2.12086 31. RY*( 6) N 1 0.00002 1.37873 32. RY*( 7) N 1 0.00001 1.55657 33. RY*( 8) N 1 0.00001 1.59698 34. RY*( 9) N 1 0.00000 3.11092 35. RY*( 10) N 1 0.00001 1.74201 36. RY*( 1) C 2 0.00473 0.76787 37. RY*( 2) C 2 0.00368 1.12493 38. RY*( 3) C 2 0.00227 0.56240 39. RY*( 4) C 2 0.00093 1.70888 40. RY*( 5) C 2 0.00035 1.11843 41. RY*( 6) C 2 0.00018 1.68350 42. RY*( 7) C 2 0.00015 1.61564 43. RY*( 8) C 2 0.00014 2.01187 44. RY*( 9) C 2 0.00005 3.71771 45. RY*( 10) C 2 0.00001 2.35607 46. RY*( 1) C 3 0.00416 1.05253 47. RY*( 2) C 3 0.00254 0.60290 48. RY*( 3) C 3 0.00100 1.07822 49. RY*( 4) C 3 0.00034 1.20440 50. RY*( 5) C 3 0.00025 0.89949 51. RY*( 6) C 3 0.00007 2.22068 52. RY*( 7) C 3 0.00003 3.19343 53. RY*( 8) C 3 0.00002 2.04897 54. RY*( 9) C 3 0.00000 1.56290 55. RY*( 10) C 3 0.00001 2.83076 56. RY*( 1) C 4 0.00490 1.09075 57. RY*( 2) C 4 0.00282 0.57258 58. RY*( 3) C 4 0.00059 1.52168 59. RY*( 4) C 4 0.00026 0.83938 60. RY*( 5) C 4 0.00022 1.01199 61. RY*( 6) C 4 0.00008 2.13652 62. RY*( 7) C 4 0.00004 3.05570 63. RY*( 8) C 4 0.00001 3.01512 64. RY*( 9) C 4 0.00001 1.99604 65. RY*( 10) C 4 0.00000 1.51659 66. RY*( 1) C 5 0.00473 1.10962 67. RY*( 2) C 5 0.00257 0.57527 68. RY*( 3) C 5 0.00053 1.77028 69. RY*( 4) C 5 0.00023 0.60592 70. RY*( 5) C 5 0.00015 0.95179 71. RY*( 6) C 5 0.00009 2.17780 72. RY*( 7) C 5 0.00004 3.34583 73. RY*( 8) C 5 0.00000 1.51408 74. RY*( 9) C 5 0.00001 2.16019 75. RY*( 10) C 5 0.00001 2.59177 76. RY*( 1) C 6 0.00491 1.09010 77. RY*( 2) C 6 0.00280 0.57370 78. RY*( 3) C 6 0.00055 1.53996 79. RY*( 4) C 6 0.00027 0.81773 80. RY*( 5) C 6 0.00022 1.03224 81. RY*( 6) C 6 0.00008 2.13552 82. RY*( 7) C 6 0.00004 3.01250 83. RY*( 8) C 6 0.00001 3.04633 84. RY*( 9) C 6 0.00001 1.98650 85. RY*( 10) C 6 0.00000 1.52010 86. RY*( 1) C 7 0.00406 1.06564 87. RY*( 2) C 7 0.00242 0.59704 88. RY*( 3) C 7 0.00111 1.12196 89. RY*( 4) C 7 0.00033 1.15788 90. RY*( 5) C 7 0.00025 0.90316 91. RY*( 6) C 7 0.00007 2.23726 92. RY*( 7) C 7 0.00003 3.15981 93. RY*( 8) C 7 0.00002 2.00657 94. RY*( 9) C 7 0.00000 1.55629 95. RY*( 10) C 7 0.00001 2.88083 96. RY*( 1) H 8 0.00078 0.41809 97. RY*( 1) H 9 0.00059 0.43158 98. RY*( 1) H 10 0.00057 0.43656 99. RY*( 1) H 11 0.00059 0.43147 100. RY*( 1) H 12 0.00080 0.40708 101. RY*( 1) H 13 0.00100 0.37936 102. RY*( 1) H 14 0.00108 0.39288 103. RY*( 1) H 15 0.00100 0.37936 104. BD*( 1) N 1 - C 2 0.03204 0.05449 105. BD*( 1) N 1 - H 13 0.00898 0.12457 106. BD*( 1) N 1 - H 14 0.00626 0.12191 107. BD*( 1) N 1 - H 15 0.00898 0.12457 108. BD*( 1) C 2 - C 3 0.01958 0.35378 109. BD*( 1) C 2 - C 7 0.01934 0.35492 110. BD*( 2) C 2 - C 7 0.41605 -0.15868 112(v),117(v),88(g),105(v) 107(v),39(g) 111. BD*( 1) C 3 - C 4 0.01175 0.37920 112. BD*( 2) C 3 - C 4 0.30563 -0.13224 117(v),110(v),49(g),58(g) 59(g) 113. BD*( 1) C 3 - H 12 0.01008 0.30473 114. BD*( 1) C 4 - C 5 0.01249 0.38920 115. BD*( 1) C 4 - H 11 0.00891 0.34045 116. BD*( 1) C 5 - C 6 0.01245 0.38932 117. BD*( 2) C 5 - C 6 0.27778 -0.11948 112(v),110(v),79(g),69(g) 118. BD*( 1) C 5 - H 10 0.00927 0.34572 119. BD*( 1) C 6 - C 7 0.01186 0.37893 120. BD*( 1) C 6 - H 9 0.00891 0.34035 121. BD*( 1) C 7 - H 8 0.01032 0.30224 ------------------------------- Total Lewis 48.74464 ( 97.4893%) Valence non-Lewis 1.19067 ( 2.3813%) Rydberg non-Lewis 0.06469 ( 0.1294%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H8N1(1+)\AVANAARTSEN\03-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C6H8N(+1)\\1,1\N\C,1,1.52\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,- 179.9999983,0\C,4,1.4245,3,120.,2,-0.00000256,0\C,5,1.4245,4,120.,3,0. 00000171,0\C,2,1.4245,3,120.,4,0.00000148,0\H,7,1.09,2,120.,3,180.,0\H ,6,1.09,7,120.,2,-180.,0\H,5,1.09,4,120.,3,180.,0\H,4,1.09,3,120.,2,18 0.,0\H,3,1.09,4,120.,5,-180.,0\H,1,1.07,2,109.47122063,3,-60.,0\H,1,1. 07,2,109.47122063,3,179.9999991,0\H,1,1.07,2,109.47122063,3,60.,0\\Ver sion=ES64L-G16RevB.01\State=1-A'\HF=-287.9450651\RMSD=4.503e-09\Dipole =0.0119395,0.,-2.8678925\Quadrupole=-3.2758437,-11.6872655,14.9631092, 0.,-0.0350699,-0.0000001\PG=CS [SG(C6H6N1),X(H2)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 34.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:46:37 2019.