Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/107133/Gau-617039.inp" -scrdir="/scratch/webmo-1704971/107133/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 617041. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Feb-2024 ****************************************** ----------------------------------------------------------------- #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; ------------------ C7H6O benzaldehyde ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.40017 B2 1.39678 B3 1.39416 B4 1.40087 B5 1.39067 B6 1.08579 B7 1.48033 B8 1.21622 B9 1.11331 B10 1.08821 B11 1.08638 B12 1.08683 B13 1.08653 A1 120.36532 A2 119.69004 A3 120.16442 A4 119.97733 A5 121.58534 A6 120.27357 A7 124.80144 A8 114.5497 A9 119.49983 A10 120.17173 A11 119.82481 A12 119.94275 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.400166 3 6 0 1.205170 0.000000 2.106255 4 6 0 2.413219 0.000000 1.410343 5 6 0 2.418592 0.000000 0.009488 6 6 0 1.204629 0.000000 -0.694857 7 1 0 1.235097 0.000000 -1.780215 8 6 0 3.705679 0.000000 -0.721797 9 8 0 3.815855 0.000000 -1.933021 10 1 0 4.608118 0.000000 -0.069828 11 1 0 3.358287 0.000000 1.949829 12 1 0 1.200864 0.000000 3.192623 13 1 0 -0.942880 0.000000 1.940701 14 1 0 -0.941506 0.000000 -0.542325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400166 0.000000 3 C 2.426674 1.396781 0.000000 4 C 2.795119 2.413240 1.394158 0.000000 5 C 2.418611 2.789906 2.422566 1.400865 0.000000 6 C 1.390668 2.416662 2.801112 2.427459 1.403499 7 H 2.166710 3.411787 3.886586 3.401123 2.145623 8 C 3.775321 4.270221 3.774974 2.493286 1.480328 9 O 4.277536 5.066644 4.809514 3.625668 2.392840 10 H 4.608647 4.836903 4.039232 2.647355 2.190961 11 H 3.883288 3.402972 2.158792 1.088209 2.155910 12 H 3.410999 2.157539 1.086377 2.155534 3.408110 13 H 2.157625 1.086831 2.154421 3.397746 3.876736 14 H 1.086532 2.158636 3.409281 3.881636 3.405108 6 7 8 9 10 6 C 0.000000 7 H 1.085786 0.000000 8 C 2.501195 2.687754 0.000000 9 O 2.889905 2.585277 1.216224 0.000000 10 H 3.460404 3.781890 1.113310 2.024640 0.000000 11 H 3.410661 4.291989 2.694118 3.909718 2.375099 12 H 3.887482 4.972956 4.647234 5.754164 4.717305 13 H 3.399701 4.311474 5.357052 6.136064 5.903881 14 H 2.151549 2.503992 4.650650 4.956462 5.569702 11 12 13 14 11 H 0.000000 12 H 2.489781 0.000000 13 H 4.301177 2.482529 0.000000 14 H 4.969814 4.305763 2.483027 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741052 -1.726858 0.000000 2 6 0 0.593445 -2.150631 0.000000 3 6 0 1.631173 -1.215689 0.000000 4 6 0 1.333527 0.146325 0.000000 5 6 0 -0.000000 0.575428 -0.000000 6 6 0 -1.038728 -0.368423 -0.000000 7 1 0 -2.063960 -0.010890 -0.000000 8 6 0 -0.307439 2.023479 -0.000000 9 8 0 -1.428509 2.495075 -0.000000 10 1 0 0.587083 2.686268 -0.000000 11 1 0 2.133744 0.883788 0.000000 12 1 0 2.665286 -1.548592 0.000000 13 1 0 0.823257 -3.212887 0.000000 14 1 0 -1.542897 -2.460067 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2306899 1.5596145 1.2013982 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5660513912 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") (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') (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=59233413. 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) = -345.573442036 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14518 -10.27477 -10.21061 -10.20988 -10.20617 Alpha occ. eigenvalues -- -10.20563 -10.20494 -10.20436 -1.03984 -0.86890 Alpha occ. eigenvalues -- -0.77265 -0.75996 -0.65361 -0.62008 -0.57531 Alpha occ. eigenvalues -- -0.52529 -0.48545 -0.46286 -0.44170 -0.43504 Alpha occ. eigenvalues -- -0.42463 -0.40541 -0.36969 -0.36394 -0.35612 Alpha occ. eigenvalues -- -0.26690 -0.26386 -0.25518 Alpha virt. eigenvalues -- -0.06292 -0.01424 0.03976 0.08706 0.11529 Alpha virt. eigenvalues -- 0.14877 0.15274 0.16012 0.17513 0.17955 Alpha virt. eigenvalues -- 0.25485 0.26200 0.29397 0.31299 0.33127 Alpha virt. eigenvalues -- 0.36544 0.49568 0.49908 0.52612 0.53363 Alpha virt. eigenvalues -- 0.53622 0.55062 0.55549 0.57907 0.58424 Alpha virt. eigenvalues -- 0.59866 0.60353 0.62639 0.62871 0.64864 Alpha virt. eigenvalues -- 0.68992 0.69711 0.75898 0.80463 0.81376 Alpha virt. eigenvalues -- 0.81974 0.82438 0.83929 0.86877 0.88564 Alpha virt. eigenvalues -- 0.92517 0.93151 0.96744 0.98219 0.99540 Alpha virt. eigenvalues -- 1.04857 1.08084 1.11813 1.13983 1.16457 Alpha virt. eigenvalues -- 1.23852 1.24684 1.30654 1.31730 1.41906 Alpha virt. eigenvalues -- 1.42545 1.43983 1.45422 1.47768 1.49306 Alpha virt. eigenvalues -- 1.53731 1.59135 1.71647 1.75535 1.75655 Alpha virt. eigenvalues -- 1.79740 1.84745 1.88271 1.90352 1.95782 Alpha virt. eigenvalues -- 1.97880 2.00609 2.03632 2.05231 2.13296 Alpha virt. eigenvalues -- 2.13544 2.14124 2.19910 2.27553 2.29313 Alpha virt. eigenvalues -- 2.31535 2.35011 2.35542 2.52538 2.57488 Alpha virt. eigenvalues -- 2.58501 2.60131 2.66481 2.71751 2.72318 Alpha virt. eigenvalues -- 2.73173 2.82896 2.91743 2.97311 3.12189 Alpha virt. eigenvalues -- 3.40349 3.90170 4.06853 4.09337 4.10558 Alpha virt. eigenvalues -- 4.21198 4.31255 4.39072 4.68914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14518 -10.27477 -10.21061 -10.20988 -10.20617 1 1 C 1S 0.00001 -0.00003 0.00050 0.05130 -0.01577 2 2S 0.00003 -0.00014 -0.00023 0.00193 -0.00061 3 2PX -0.00003 0.00002 -0.00003 -0.00033 -0.00003 4 2PY 0.00001 -0.00000 -0.00002 0.00006 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00059 0.00223 0.00391 0.00777 -0.00496 7 3PX 0.00043 0.00026 0.00162 0.00380 -0.00202 8 3PY -0.00035 0.00112 0.00157 0.00154 -0.00195 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00001 -0.00001 -0.00087 0.00027 11 4YY -0.00001 0.00003 -0.00001 -0.00075 0.00019 12 4ZZ 0.00002 -0.00005 -0.00010 -0.00071 0.00021 13 4XY 0.00001 -0.00000 -0.00001 0.00012 -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 -0.00000 0.00002 0.02284 0.98852 -0.07215 17 2S -0.00002 0.00007 0.00121 0.04945 -0.00426 18 2PX 0.00003 -0.00003 -0.00005 -0.00004 -0.00020 19 2PY -0.00001 -0.00001 -0.00005 0.00021 -0.00028 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00007 -0.00138 -0.00416 -0.01822 0.01041 22 3PX 0.00008 0.00011 0.00053 0.00095 0.00059 23 3PY 0.00035 -0.00112 -0.00223 -0.00433 0.00489 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00000 -0.00020 -0.00914 0.00027 26 4YY 0.00000 -0.00000 -0.00015 -0.00926 0.00039 27 4ZZ -0.00001 0.00001 -0.00019 -0.00949 0.00048 28 4XY 0.00001 -0.00001 0.00002 0.00003 -0.00012 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 -0.00005 0.06342 0.07087 0.98774 32 2S 0.00009 -0.00023 0.00250 0.00292 0.04965 33 2PX 0.00000 0.00000 0.00013 0.00027 -0.00029 34 2PY -0.00003 0.00005 -0.00030 0.00021 0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00127 0.00313 0.00788 0.00731 -0.02068 37 3PX 0.00042 -0.00149 -0.00342 -0.00401 0.00543 38 3PY -0.00048 0.00107 0.00255 -0.00027 -0.00173 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 -0.00001 -0.00081 -0.00095 -0.00919 41 4YY -0.00003 0.00005 -0.00104 -0.00101 -0.00905 42 4ZZ 0.00003 -0.00008 -0.00083 -0.00089 -0.00943 43 4XY 0.00001 -0.00003 -0.00000 -0.00013 0.00006 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 0.98912 -0.02728 -0.06047 47 2S -0.00001 0.00004 0.04959 -0.00130 -0.00372 48 2PX -0.00007 0.00006 -0.00016 0.00001 -0.00003 49 2PY 0.00009 -0.00018 -0.00013 0.00007 0.00038 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00164 -0.00377 -0.01913 -0.00335 0.01099 52 3PX -0.00028 0.00116 0.00381 0.00173 -0.00264 53 3PY -0.00084 0.00184 0.00308 0.00147 -0.00422 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00007 -0.00925 0.00025 0.00032 56 4YY 0.00004 -0.00006 -0.00919 0.00032 0.00015 57 4ZZ 0.00002 -0.00002 -0.00949 0.00029 0.00036 58 4XY -0.00001 0.00002 -0.00008 0.00001 0.00009 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 -0.00002 0.00200 0.05188 -0.00235 -0.03114 62 2S -0.00009 -0.00007 0.00199 -0.00033 -0.00138 63 2PX 0.00008 -0.00005 -0.00034 -0.00001 0.00003 64 2PY 0.00001 -0.00030 0.00018 0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00112 0.00413 0.00764 0.00322 -0.00469 67 3PX -0.00215 0.00247 0.00299 0.00056 -0.00160 68 3PY -0.00016 0.00096 -0.00411 -0.00268 0.00252 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00005 -0.00025 -0.00091 0.00007 0.00037 71 4YY 0.00005 -0.00058 -0.00073 0.00002 0.00035 72 4ZZ -0.00005 -0.00016 -0.00070 -0.00005 0.00036 73 4XY 0.00010 0.00001 0.00002 0.00001 -0.00002 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 -0.00001 0.00221 0.00267 -0.01043 77 2S 0.00002 -0.00009 0.00017 0.00022 -0.00073 78 2PX -0.00000 0.00006 -0.00005 -0.00002 -0.00003 79 2PY -0.00001 -0.00004 -0.00003 0.00005 -0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00084 -0.00018 -0.00367 -0.00391 0.00375 82 3PX -0.00080 -0.00029 -0.00224 -0.00230 0.00227 83 3PY -0.00111 0.00184 0.00113 0.00071 -0.00121 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00006 0.00009 0.00003 -0.00000 0.00009 86 4YY 0.00002 0.00003 0.00002 0.00003 0.00010 87 4ZZ 0.00001 -0.00004 -0.00000 0.00000 0.00002 88 4XY -0.00007 0.00009 0.00002 -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 0.00000 91 7 H 1S 0.00009 -0.00013 -0.00008 -0.00008 0.00009 92 2S -0.00035 -0.00027 -0.00057 -0.00049 0.00066 93 8 C 1S 0.00000 0.99284 -0.00012 0.00000 0.00006 94 2S 0.00050 0.04883 -0.00015 -0.00002 -0.00006 95 2PX 0.00002 -0.00082 -0.00002 -0.00000 0.00000 96 2PY -0.00002 0.00022 -0.00003 -0.00003 0.00001 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00372 -0.00814 0.00145 0.00109 -0.00067 99 3PX 0.00371 -0.00381 0.00009 0.00002 0.00052 100 3PY -0.00062 0.00166 -0.00061 -0.00045 0.00005 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00080 -0.00854 0.00003 0.00002 -0.00003 103 4YY -0.00020 -0.00922 0.00005 0.00002 -0.00001 104 4ZZ -0.00004 -0.00968 -0.00004 -0.00000 -0.00003 105 4XY 0.00034 -0.00047 -0.00002 -0.00000 -0.00002 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.99273 -0.00011 -0.00002 0.00000 -0.00002 109 2S 0.02557 0.00055 -0.00008 0.00001 -0.00007 110 2PX 0.00107 -0.00004 -0.00001 -0.00001 -0.00000 111 2PY -0.00046 0.00003 0.00001 -0.00000 -0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.01465 -0.00394 0.00025 -0.00011 0.00055 114 3PX 0.00162 -0.00211 0.00005 -0.00003 0.00013 115 3PY -0.00086 0.00078 -0.00007 0.00006 -0.00002 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00774 -0.00019 -0.00006 0.00000 -0.00004 118 4YY -0.00811 0.00030 -0.00002 0.00001 -0.00006 119 4ZZ -0.00822 0.00051 -0.00007 0.00000 -0.00004 120 4XY -0.00026 0.00025 -0.00001 0.00001 -0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.00009 -0.00018 -0.00003 -0.00001 -0.00004 124 2S -0.00062 0.00253 -0.00005 0.00003 -0.00005 125 11 H 1S 0.00007 -0.00014 -0.00047 -0.00007 0.00008 126 2S 0.00008 -0.00051 0.00086 -0.00052 0.00078 127 12 H 1S 0.00001 0.00002 0.00002 0.00000 -0.00048 128 2S -0.00011 0.00045 0.00093 0.00088 0.00069 129 13 H 1S 0.00003 -0.00006 -0.00008 -0.00047 0.00008 130 2S 0.00010 -0.00026 -0.00038 0.00097 0.00078 131 14 H 1S 0.00004 -0.00001 0.00005 0.00001 -0.00006 132 2S 0.00007 0.00022 0.00055 0.00086 -0.00057 6 7 8 9 10 O O O O O Eigenvalues -- -10.20563 -10.20494 -10.20436 -1.03984 -0.86890 1 1 C 1S 0.08794 0.80738 -0.56852 -0.00146 -0.08880 2 2S 0.00435 0.04016 -0.02911 0.00262 0.17001 3 2PX 0.00004 0.00019 -0.00014 0.00000 0.04312 4 2PY -0.00010 -0.00005 -0.00037 0.00171 0.04060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00299 -0.01063 0.01965 -0.00337 0.10540 7 3PX -0.00155 -0.00169 0.00446 -0.00187 0.00534 8 3PY -0.00066 -0.00043 0.00559 0.00080 0.00302 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00085 -0.00762 0.00505 -0.00015 0.00282 11 4YY -0.00084 -0.00772 0.00490 0.00018 0.00293 12 4ZZ -0.00085 -0.00785 0.00526 -0.00025 -0.01001 13 4XY 0.00003 -0.00003 0.00013 0.00002 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00680 -0.04455 0.02773 -0.00082 -0.08955 17 2S -0.00060 -0.00264 0.00190 0.00111 0.17143 18 2PX 0.00003 0.00027 -0.00013 0.00015 -0.01112 19 2PY -0.00005 -0.00015 0.00010 0.00068 0.05751 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00352 0.00498 -0.00993 0.00525 0.10913 22 3PX -0.00050 -0.00162 0.00196 -0.00398 -0.00057 23 3PY 0.00183 0.00155 -0.00472 0.00480 0.00792 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00005 0.00006 0.00005 0.00291 26 4YY 0.00003 0.00027 -0.00008 0.00002 0.00305 27 4ZZ -0.00003 0.00029 -0.00009 -0.00018 -0.01019 28 4XY -0.00001 -0.00000 -0.00005 0.00005 0.00011 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 0.03058 0.00882 -0.00382 -0.00086 -0.09165 32 2S 0.00160 0.00041 -0.00049 0.00323 0.17527 33 2PX -0.00001 0.00003 0.00000 -0.00065 -0.05662 34 2PY 0.00001 0.00001 -0.00002 0.00031 0.02125 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00356 -0.00106 0.00683 -0.02385 0.11305 37 3PX 0.00188 0.00038 -0.00367 0.00673 -0.00598 38 3PY -0.00050 -0.00018 0.00128 -0.01325 0.00461 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00023 -0.00002 -0.00004 0.00008 0.00280 41 4YY -0.00017 -0.00006 -0.00001 -0.00044 0.00319 42 4ZZ -0.00026 -0.00010 -0.00007 0.00010 -0.01037 43 4XY -0.00003 0.00004 -0.00000 0.00019 -0.00027 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 -0.05269 0.01074 0.00735 -0.00413 -0.09713 47 2S -0.00318 0.00052 0.00068 0.00769 0.18598 48 2PX 0.00037 -0.00004 -0.00006 -0.00522 -0.04794 49 2PY -0.00005 0.00003 0.00000 0.00408 -0.03653 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00758 -0.00108 -0.00694 0.03356 0.11371 52 3PX -0.00305 0.00053 0.00298 -0.00710 -0.00411 53 3PY -0.00065 -0.00027 0.00295 -0.02443 0.00215 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00006 0.00003 0.00009 0.00032 0.00335 56 4YY 0.00022 -0.00003 0.00002 0.00062 0.00314 57 4ZZ 0.00032 -0.00012 0.00004 -0.00038 -0.01100 58 4XY 0.00011 -0.00004 -0.00003 -0.00043 -0.00035 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 0.94932 -0.22560 -0.17296 -0.02084 -0.10093 62 2S 0.04770 -0.01157 -0.00926 0.03790 0.19446 63 2PX 0.00012 0.00011 0.00019 -0.01258 0.01634 64 2PY 0.00003 0.00020 0.00026 0.02363 -0.05002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01781 0.00549 0.01306 0.01780 0.11511 67 3PX -0.00044 -0.00024 -0.00086 -0.02413 0.00503 68 3PY 0.00116 -0.00133 -0.00643 0.01951 -0.01929 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00877 0.00188 0.00123 -0.00010 0.00312 71 4YY -0.00887 0.00197 0.00131 0.00654 0.00117 72 4ZZ -0.00909 0.00208 0.00146 -0.00249 -0.01086 73 4XY 0.00001 -0.00005 -0.00010 -0.00361 0.00082 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 0.26981 0.52958 0.79519 -0.00740 -0.09145 77 2S 0.01294 0.02615 0.04046 0.01320 0.17502 78 2PX -0.00020 0.00014 0.00039 0.00349 0.05920 79 2PY -0.00017 0.00028 -0.00024 0.00797 -0.01443 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00333 -0.00456 -0.02333 0.00317 0.10855 82 3PX 0.00254 -0.00047 -0.00717 0.00364 0.00455 83 3PY 0.00073 -0.00151 0.00264 -0.00121 -0.00252 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00289 -0.00507 -0.00726 0.00030 0.00305 86 4YY -0.00286 -0.00514 -0.00700 0.00105 0.00314 87 4ZZ -0.00279 -0.00522 -0.00745 -0.00101 -0.01036 88 4XY -0.00013 0.00005 0.00004 0.00036 0.00026 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 H 1S -0.00013 -0.00021 -0.00041 0.00467 0.03304 92 2S 0.00079 0.00096 -0.00002 0.00501 0.00081 93 8 C 1S -0.00217 0.00050 0.00039 -0.11859 -0.01606 94 2S -0.00036 -0.00006 -0.00002 0.23044 0.03092 95 2PX -0.00004 0.00004 0.00002 -0.16883 0.03670 96 2PY 0.00029 -0.00006 -0.00008 0.06528 -0.05126 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00423 -0.00036 0.00083 0.06376 0.03224 99 3PX -0.00033 -0.00009 0.00049 0.04048 0.00489 100 3PY -0.00180 -0.00010 -0.00038 0.00520 -0.01343 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00017 0.00004 0.00009 0.01787 -0.00361 103 4YY -0.00048 0.00017 0.00015 -0.01263 0.00641 104 4ZZ -0.00014 -0.00002 0.00001 -0.01962 -0.00133 105 4XY 0.00010 -0.00001 -0.00004 -0.01591 0.00088 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00004 -0.00002 -0.00001 -0.19474 0.02245 109 2S 0.00015 -0.00006 -0.00004 0.42373 -0.05036 110 2PX 0.00003 -0.00002 -0.00003 0.14891 -0.01150 111 2PY -0.00003 0.00002 -0.00001 -0.06497 -0.00267 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.00119 0.00026 0.00032 0.40347 -0.04973 114 3PX -0.00019 0.00008 0.00008 0.05126 -0.00248 115 3PY 0.00040 -0.00005 0.00004 -0.02668 -0.00008 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00019 -0.00005 -0.00005 0.00666 -0.00034 118 4YY 0.00014 -0.00005 -0.00004 -0.00749 0.00114 119 4ZZ 0.00006 -0.00006 -0.00001 -0.00659 0.00023 120 4XY 0.00003 -0.00000 0.00000 -0.00929 -0.00005 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.00006 0.00002 -0.00003 0.02766 0.00911 124 2S 0.00011 0.00019 -0.00000 -0.01649 0.00280 125 11 H 1S 0.00000 0.00002 -0.00012 0.00297 0.03719 126 2S 0.00026 0.00006 -0.00094 0.00636 0.00195 127 12 H 1S -0.00007 -0.00001 0.00010 0.00033 0.03393 128 2S -0.00030 0.00001 0.00083 -0.00213 0.00307 129 13 H 1S 0.00004 0.00001 -0.00011 0.00045 0.03338 130 2S 0.00045 0.00028 -0.00094 0.00165 0.00375 131 14 H 1S -0.00011 -0.00035 0.00033 0.00042 0.03259 132 2S -0.00017 0.00119 0.00035 0.00010 0.00272 11 12 13 14 15 O O O O O Eigenvalues -- -0.77265 -0.75996 -0.65361 -0.62008 -0.57531 1 1 C 1S 0.08521 -0.10154 -0.00165 -0.09945 -0.03697 2 2S -0.16688 0.20071 0.00363 0.20477 0.07714 3 2PX -0.06387 -0.03360 0.09515 -0.01650 -0.15931 4 2PY 0.03742 0.06638 -0.12461 -0.07546 0.04150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.12547 0.14757 0.01279 0.16133 0.08374 7 3PX -0.00468 -0.01131 0.02503 -0.02600 -0.04843 8 3PY 0.00694 0.00166 -0.02764 -0.04346 0.00410 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00736 -0.00446 0.00839 0.00042 -0.00376 11 4YY 0.00433 0.00726 -0.00756 -0.00390 0.00339 12 4ZZ 0.00859 -0.00980 0.00001 -0.00808 -0.00250 13 4XY 0.00114 0.00008 -0.00197 0.00502 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 0.12253 0.01971 -0.09772 0.02603 0.05266 17 2S -0.24165 -0.03907 0.20114 -0.05388 -0.10933 18 2PX 0.02008 -0.11035 -0.02110 -0.19241 0.05152 19 2PY -0.02533 -0.02700 -0.05781 -0.02394 0.01375 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.17589 -0.02967 0.15777 -0.04179 -0.08550 22 3PX 0.00262 -0.01699 0.00511 -0.04782 0.01725 23 3PY 0.00654 -0.00157 -0.04457 0.00269 0.01883 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00326 0.00341 -0.00197 0.00489 0.00748 26 4YY -0.00089 -0.00393 0.00036 -0.00384 -0.00308 27 4ZZ 0.01218 0.00191 -0.00795 0.00209 0.00441 28 4XY 0.00098 -0.00972 -0.00269 -0.00743 0.00451 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 0.05429 0.12130 0.03611 0.07262 -0.06827 32 2S -0.10660 -0.23947 -0.07399 -0.15006 0.14179 33 2PX 0.04173 0.00770 -0.04377 -0.00103 0.14421 34 2PY 0.08140 -0.04666 -0.13354 0.14428 0.01613 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.07401 -0.18055 -0.03914 -0.11095 0.14352 37 3PX 0.00337 -0.01003 -0.02050 -0.02217 0.06469 38 3PY 0.01701 -0.00400 -0.01764 0.05053 0.01056 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00526 0.00074 0.00333 -0.00474 0.00145 41 4YY 0.00355 -0.00425 -0.00169 0.00740 -0.00306 42 4ZZ 0.00544 0.01179 0.00314 0.00580 -0.00503 43 4XY -0.00716 0.00271 0.00830 -0.00269 -0.00324 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 -0.06726 0.10177 0.05672 -0.09584 0.01616 47 2S 0.13258 -0.20123 -0.11558 0.19696 -0.03175 48 2PX -0.06711 -0.03751 -0.05625 0.01389 0.17658 49 2PY 0.06974 0.06509 0.09717 0.09137 -0.04698 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.09844 -0.15227 -0.09375 0.16889 -0.04294 52 3PX -0.00787 -0.01231 -0.02904 0.01762 0.04868 53 3PY 0.02285 0.00091 0.03232 0.05873 0.01080 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00818 0.00462 0.00297 0.00070 -0.00713 56 4YY -0.00538 -0.00753 -0.00103 -0.00398 0.00939 57 4ZZ -0.00662 0.00986 0.00489 -0.00789 0.00177 58 4XY -0.00223 -0.00005 -0.00434 0.00516 -0.00303 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 -0.12692 -0.02388 -0.04550 0.03066 0.06408 62 2S 0.25201 0.04713 0.09597 -0.06353 -0.13470 63 2PX 0.02410 -0.11287 0.01149 0.20391 -0.06237 64 2PY 0.02704 -0.02701 0.18120 0.02301 0.15343 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.17694 0.03977 0.05362 -0.06192 -0.10764 67 3PX -0.00264 -0.01816 -0.01508 0.03113 -0.02138 68 3PY 0.00940 -0.00155 0.04159 -0.00874 -0.00673 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00112 -0.00345 -0.00953 0.00473 -0.00211 71 4YY -0.00092 0.00340 0.00596 -0.00198 0.01015 72 4ZZ -0.01170 -0.00224 -0.00318 0.00230 0.00464 73 4XY -0.00030 0.00962 -0.00243 -0.00587 0.00298 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 -0.02664 -0.12278 0.07867 0.06719 -0.03332 77 2S 0.05256 0.24252 -0.15959 -0.13781 0.07180 78 2PX 0.03133 0.01241 0.01221 -0.00451 -0.15074 79 2PY 0.09865 -0.04345 0.04731 -0.16084 -0.10051 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.03960 0.18257 -0.13591 -0.12146 0.04447 82 3PX 0.00081 -0.00937 0.01324 0.01984 -0.07603 83 3PY 0.01139 -0.00456 0.00342 -0.05423 -0.02165 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00471 -0.00084 -0.00190 -0.00472 -0.00537 86 4YY -0.00319 0.00453 0.00404 0.00659 0.00469 87 4ZZ -0.00264 -0.01191 0.00685 0.00562 -0.00182 88 4XY 0.00829 -0.00276 0.00330 -0.00362 -0.00628 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 H 1S 0.01729 0.06986 -0.05787 -0.07307 0.07626 92 2S 0.00084 0.00874 -0.01715 -0.01722 0.02046 93 8 C 1S -0.05165 -0.00232 -0.10688 0.00095 -0.08984 94 2S 0.10467 0.00497 0.22327 -0.00344 0.19176 95 2PX 0.07817 -0.00256 0.13909 0.03816 0.11902 96 2PY -0.09940 -0.02558 -0.08503 0.07050 0.04334 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.07222 0.00193 0.19254 0.00249 0.20658 99 3PX 0.02288 -0.00210 0.06108 0.02808 0.05920 100 3PY -0.01615 -0.00047 -0.02218 0.00963 -0.00308 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00632 -0.00222 -0.00738 0.00427 -0.00303 103 4YY 0.00911 0.00244 0.00516 -0.00382 -0.00242 104 4ZZ -0.00410 0.00004 -0.00825 -0.00020 -0.00662 105 4XY 0.00237 0.00212 0.00692 -0.00405 0.01060 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.03705 0.00862 0.05445 -0.01166 0.04959 109 2S -0.08559 -0.01968 -0.12620 0.02452 -0.11343 110 2PX -0.00619 -0.00488 0.04187 0.00779 0.08878 111 2PY -0.01292 -0.00827 -0.02069 0.03842 -0.00319 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.08173 -0.02231 -0.13886 0.04837 -0.15006 114 3PX 0.00384 -0.00245 0.02898 0.00753 0.04711 115 3PY -0.00775 -0.00475 -0.01303 0.01867 -0.00420 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00051 -0.00042 0.00610 0.00050 0.01018 118 4YY 0.00154 0.00119 0.00089 -0.00393 -0.00049 119 4ZZ -0.00058 -0.00012 -0.00129 -0.00023 -0.00125 120 4XY -0.00169 -0.00059 -0.00343 0.00257 -0.00144 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.03438 -0.00475 0.10316 0.03031 0.13159 124 2S 0.00646 -0.00414 0.03065 0.01611 0.06172 125 11 H 1S 0.04277 -0.06105 -0.03213 0.10918 0.03447 126 2S 0.00684 -0.01004 -0.00612 0.03520 0.02127 127 12 H 1S -0.02984 -0.07160 -0.02781 -0.07804 0.12098 128 2S -0.00529 -0.01222 -0.00656 -0.02512 0.05381 129 13 H 1S -0.06884 -0.01176 0.09564 -0.02843 -0.04725 130 2S -0.01132 -0.00179 0.02502 -0.00931 -0.01745 131 14 H 1S -0.04697 0.05910 0.00707 0.10656 0.07360 132 2S -0.00830 0.00965 0.00340 0.03399 0.03425 16 17 18 19 20 O O O O O Eigenvalues -- -0.52529 -0.48545 -0.46286 -0.44170 -0.43504 1 1 C 1S -0.00559 0.05131 0.02619 -0.00058 -0.02370 2 2S 0.01150 -0.10603 -0.05067 0.00148 0.05380 3 2PX 0.08486 -0.01925 0.22247 -0.03174 0.19451 4 2PY 0.15920 0.14619 -0.03734 -0.10159 0.20688 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00500 -0.14777 -0.08390 -0.02957 0.10330 7 3PX 0.03306 0.00553 0.05989 0.01134 0.06421 8 3PY 0.05361 0.03148 -0.01284 -0.07555 0.06345 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00253 -0.00262 0.00318 -0.00625 -0.00771 11 4YY -0.00174 0.00565 -0.00367 0.00764 -0.00020 12 4ZZ -0.00083 0.00394 0.00251 -0.00008 -0.00091 13 4XY 0.00312 -0.01200 -0.01011 0.00501 -0.00641 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 0.02321 -0.04299 -0.03452 0.02576 -0.00269 17 2S -0.04813 0.08776 0.07190 -0.05813 0.00743 18 2PX -0.00127 0.15102 -0.18057 -0.07592 -0.09460 19 2PY 0.22797 -0.11941 -0.02625 -0.24484 0.05997 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.05852 0.11735 0.10364 -0.08992 0.01049 22 3PX 0.00095 0.05898 -0.06376 -0.01981 0.01056 23 3PY 0.08105 -0.03218 -0.00349 -0.07191 0.02326 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00014 -0.01043 -0.00693 0.00269 0.00618 26 4YY -0.00275 0.00907 0.00352 0.00420 -0.00809 27 4ZZ 0.00144 -0.00351 -0.00258 0.00109 0.00012 28 4XY 0.00182 -0.00378 -0.00606 -0.00557 -0.01074 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 -0.01872 0.04097 0.02846 0.00326 0.01391 32 2S 0.03907 -0.08463 -0.05813 -0.01112 -0.03376 33 2PX -0.14594 -0.06125 -0.07019 0.25730 0.19986 34 2PY 0.01990 -0.12220 0.21324 0.06171 -0.13486 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.03542 -0.11744 -0.07980 -0.03316 -0.04742 37 3PX -0.04232 -0.00777 -0.02543 0.07042 0.06573 38 3PY 0.01646 -0.03440 0.07568 -0.00867 -0.01304 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00180 -0.00387 -0.00771 0.00423 0.01285 41 4YY -0.00667 0.00717 0.00780 0.00073 -0.00662 42 4ZZ -0.00179 0.00315 0.00222 -0.00054 0.00020 43 4XY -0.00174 0.00710 0.00602 -0.01224 0.00326 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 0.03113 -0.02905 -0.02908 0.00938 0.02432 47 2S -0.06465 0.05516 0.06325 -0.01733 -0.05506 48 2PX -0.12089 -0.01642 0.23718 -0.05349 0.17987 49 2PY -0.13376 0.17975 -0.09842 -0.06544 0.21787 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.08564 0.12302 0.03473 -0.03428 -0.10983 52 3PX -0.05175 -0.03523 0.09507 0.01450 0.07639 53 3PY -0.03400 0.05645 -0.03566 -0.07201 0.06330 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00387 0.00432 -0.00628 0.00782 0.00823 56 4YY 0.00173 -0.00444 0.00440 -0.00924 -0.00020 57 4ZZ 0.00196 -0.00301 -0.00169 0.00110 0.00092 58 4XY -0.00231 0.00949 0.01224 -0.00586 0.00696 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 0.01703 0.03207 0.04729 -0.03572 0.00055 62 2S -0.03729 -0.06752 -0.10094 0.07543 0.00017 63 2PX 0.04363 0.12548 -0.19902 -0.06639 -0.08615 64 2PY -0.08363 -0.10837 -0.03609 -0.24514 0.04587 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.04987 -0.09852 -0.12239 0.13457 -0.02154 67 3PX 0.00682 -0.00142 -0.01322 0.01819 0.03890 68 3PY -0.05995 0.00204 -0.02443 -0.02010 0.01423 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00767 0.00980 0.00556 -0.00196 -0.00554 71 4YY 0.00985 -0.00564 0.00196 -0.00292 0.00502 72 4ZZ 0.00052 0.00227 0.00279 -0.00198 0.00019 73 4XY 0.00002 0.01013 0.00223 0.00621 0.01026 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 0.00720 -0.06106 -0.02853 -0.00772 -0.01057 77 2S -0.01261 0.12754 0.05642 0.01649 0.02539 78 2PX 0.13485 -0.10656 -0.02672 0.22384 0.20573 79 2PY -0.11994 -0.04482 0.15865 0.10942 -0.12583 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.04703 0.16281 0.11242 0.09052 0.04543 82 3PX 0.03609 -0.02918 -0.00636 0.08962 0.08309 83 3PY -0.04069 -0.04535 0.06639 -0.00072 0.00955 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00311 0.00726 0.00402 -0.00036 -0.01153 86 4YY -0.00073 -0.01119 -0.00487 -0.00283 0.00600 87 4ZZ 0.00057 -0.00420 -0.00262 -0.00041 -0.00027 88 4XY -0.00276 -0.00692 -0.00623 0.01294 -0.00267 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 H 1S -0.09157 0.10686 0.07309 -0.10087 -0.12919 92 2S -0.06022 0.06846 0.03157 -0.08631 -0.10337 93 8 C 1S -0.04685 0.01821 -0.03192 0.00529 0.00694 94 2S 0.10093 -0.04526 0.07501 -0.00753 -0.01760 95 2PX 0.09369 0.13224 -0.08885 0.01183 0.01197 96 2PY 0.17372 0.22728 0.08588 0.21447 -0.07975 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.13310 -0.05899 0.08597 -0.05296 -0.00412 99 3PX 0.04645 0.05628 -0.04668 -0.02460 -0.00594 100 3PY 0.03997 0.08310 0.00497 0.10015 -0.03933 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00125 0.00580 -0.00061 0.00017 -0.00111 103 4YY -0.00153 -0.00041 -0.00468 0.00309 0.00157 104 4ZZ -0.00384 0.00131 -0.00394 -0.00037 0.00104 105 4XY 0.00472 0.00091 0.00715 0.00159 0.00072 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.02628 -0.01930 0.04921 0.01235 -0.01514 109 2S -0.05500 0.03814 -0.09950 -0.01845 0.03121 110 2PX 0.11238 -0.01149 0.18758 0.12645 -0.07852 111 2PY 0.07078 0.16665 -0.07499 0.11956 -0.00665 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.10058 0.09354 -0.23020 -0.08588 0.06623 114 3PX 0.05439 -0.00108 0.08644 0.05910 -0.03792 115 3PY 0.04105 0.08554 -0.03448 0.07146 -0.00287 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.01241 0.00098 0.01579 0.01290 -0.00578 118 4YY -0.00408 -0.01001 0.00496 -0.00423 0.00021 119 4ZZ 0.00117 -0.00045 0.00103 0.00237 -0.00037 120 4XY 0.00372 0.01123 -0.00483 0.00599 -0.00054 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.12661 0.11109 0.02825 0.06955 -0.02248 124 2S 0.06883 0.08651 0.03048 0.06111 -0.00529 125 11 H 1S -0.11957 0.09677 0.09848 -0.06029 0.14868 126 2S -0.06836 0.07675 0.07233 -0.04028 0.13489 127 12 H 1S -0.05614 -0.05523 -0.10933 0.13632 0.12961 128 2S -0.04020 -0.03479 -0.07882 0.12009 0.12004 129 13 H 1S -0.13681 0.12838 0.03109 0.10865 -0.04650 130 2S -0.08372 0.08796 0.01761 0.10315 -0.04294 131 14 H 1S -0.08103 -0.10074 -0.10982 0.05750 -0.14952 132 2S -0.05124 -0.06329 -0.08297 0.04625 -0.13851 21 22 23 24 25 O O O O O Eigenvalues -- -0.42463 -0.40541 -0.36969 -0.36394 -0.35612 1 1 C 1S -0.00090 0.00000 -0.00188 0.00000 -0.00328 2 2S -0.00004 0.00000 0.00025 0.00000 0.01445 3 2PX -0.12123 0.00000 0.05472 0.00000 0.23615 4 2PY 0.12102 0.00000 -0.25341 0.00000 0.01683 5 2PZ 0.00000 0.10621 0.00000 -0.19817 0.00000 6 3S 0.00758 0.00000 0.00127 0.00000 -0.02400 7 3PX -0.01046 0.00000 0.03756 0.00000 0.07455 8 3PY 0.03861 0.00000 -0.09042 0.00000 -0.01728 9 3PZ 0.00000 0.05340 0.00000 -0.12239 0.00000 10 4XX -0.00479 0.00000 0.01305 0.00000 0.00130 11 4YY 0.00526 0.00000 -0.00901 0.00000 -0.00823 12 4ZZ -0.00035 0.00000 -0.00066 0.00000 0.00086 13 4XY 0.00122 0.00000 0.01184 0.00000 -0.01873 14 4XZ 0.00000 0.00300 0.00000 -0.00729 0.00000 15 4YZ 0.00000 0.00449 0.00000 -0.00447 0.00000 16 2 C 1S 0.00115 0.00000 -0.00621 0.00000 -0.00227 17 2S -0.00425 0.00000 0.02258 0.00000 0.00557 18 2PX 0.15023 0.00000 -0.02783 0.00000 -0.25629 19 2PY -0.05110 0.00000 0.26653 0.00000 -0.02732 20 2PZ 0.00000 0.09471 0.00000 -0.21838 0.00000 21 3S -0.01232 0.00000 -0.00748 0.00000 0.00637 22 3PX 0.06475 0.00000 -0.00106 0.00000 -0.09463 23 3PY -0.00751 0.00000 0.06789 0.00000 -0.01131 24 3PZ 0.00000 0.05446 0.00000 -0.12798 0.00000 25 4XX -0.00291 0.00000 0.01329 0.00000 0.00510 26 4YY 0.00475 0.00000 -0.02275 0.00000 -0.00623 27 4ZZ -0.00026 0.00000 0.00103 0.00000 -0.00002 28 4XY -0.00048 0.00000 0.01137 0.00000 -0.00918 29 4XZ 0.00000 -0.00103 0.00000 0.00146 0.00000 30 4YZ 0.00000 0.00483 0.00000 -0.00847 0.00000 31 3 C 1S 0.01345 0.00000 -0.00525 0.00000 0.00484 32 2S -0.02487 0.00000 0.00859 0.00000 -0.01789 33 2PX -0.02090 0.00000 -0.00819 0.00000 0.21843 34 2PY -0.10906 0.00000 -0.25327 0.00000 0.03380 35 2PZ 0.00000 0.10739 0.00000 -0.20677 0.00000 36 3S -0.07723 0.00000 0.01925 0.00000 0.01211 37 3PX 0.00879 0.00000 -0.00829 0.00000 0.05670 38 3PY -0.05592 0.00000 -0.08750 0.00000 0.02732 39 3PZ 0.00000 0.05593 0.00000 -0.12349 0.00000 40 4XX -0.00145 0.00000 0.01307 0.00000 0.01517 41 4YY 0.00203 0.00000 -0.01133 0.00000 -0.00767 42 4ZZ 0.00142 0.00000 -0.00066 0.00000 -0.00076 43 4XY 0.00176 0.00000 0.00508 0.00000 -0.01473 44 4XZ 0.00000 -0.00462 0.00000 0.00847 0.00000 45 4YZ 0.00000 0.00300 0.00000 -0.00122 0.00000 46 4 C 1S -0.01784 0.00000 0.00985 0.00000 -0.00668 47 2S 0.03440 0.00000 -0.02835 0.00000 0.01990 48 2PX -0.06135 0.00000 -0.02189 0.00000 -0.23629 49 2PY 0.11597 0.00000 0.24010 0.00000 0.00362 50 2PZ 0.00000 0.14904 0.00000 -0.16586 0.00000 51 3S 0.12762 0.00000 0.01583 0.00000 0.02274 52 3PX -0.03829 0.00000 -0.04749 0.00000 -0.08291 53 3PY 0.01950 0.00000 0.06742 0.00000 0.02815 54 3PZ 0.00000 0.08484 0.00000 -0.09874 0.00000 55 4XX 0.00398 0.00000 0.00963 0.00000 0.00122 56 4YY -0.00321 0.00000 -0.00302 0.00000 -0.00764 57 4ZZ -0.00144 0.00000 -0.00037 0.00000 0.00039 58 4XY 0.00309 0.00000 0.01015 0.00000 -0.01836 59 4XZ 0.00000 -0.00717 0.00000 0.00309 0.00000 60 4YZ 0.00000 -0.00120 0.00000 0.00755 0.00000 61 5 C 1S 0.00271 0.00000 -0.01526 0.00000 0.00179 62 2S -0.00803 0.00000 0.03551 0.00000 -0.00487 63 2PX 0.10299 0.00000 -0.00696 0.00000 0.27112 64 2PY -0.03700 0.00000 -0.12829 0.00000 0.04554 65 2PZ 0.00000 0.22922 0.00000 -0.09570 0.00000 66 3S 0.02016 0.00000 0.02266 0.00000 -0.00177 67 3PX -0.06000 0.00000 -0.03614 0.00000 0.05850 68 3PY -0.03823 0.00000 0.03471 0.00000 0.01747 69 3PZ 0.00000 0.11866 0.00000 -0.06439 0.00000 70 4XX 0.00301 0.00000 0.01017 0.00000 0.00634 71 4YY -0.00028 0.00000 -0.01541 0.00000 -0.00573 72 4ZZ -0.00030 0.00000 -0.00033 0.00000 -0.00017 73 4XY -0.00521 0.00000 0.00755 0.00000 -0.00969 74 4XZ 0.00000 -0.00077 0.00000 -0.00382 0.00000 75 4YZ 0.00000 0.00263 0.00000 0.01216 0.00000 76 6 C 1S 0.00165 0.00000 0.00749 0.00000 0.00301 77 2S 0.00242 0.00000 -0.02124 0.00000 -0.01392 78 2PX 0.03915 0.00000 -0.04645 0.00000 -0.24404 79 2PY -0.15048 0.00000 0.25994 0.00000 -0.04718 80 2PZ 0.00000 0.14527 0.00000 -0.15444 0.00000 81 3S -0.06829 0.00000 0.01647 0.00000 0.00411 82 3PX -0.03874 0.00000 0.00524 0.00000 -0.07642 83 3PY -0.08746 0.00000 0.06510 0.00000 -0.04831 84 3PZ 0.00000 0.08620 0.00000 -0.08074 0.00000 85 4XX -0.00478 0.00000 0.01205 0.00000 0.01491 86 4YY 0.00132 0.00000 -0.00666 0.00000 -0.00764 87 4ZZ 0.00091 0.00000 -0.00025 0.00000 -0.00074 88 4XY 0.00058 0.00000 0.00280 0.00000 -0.01731 89 4XZ 0.00000 0.00716 0.00000 -0.00626 0.00000 90 4YZ 0.00000 0.00202 0.00000 0.00585 0.00000 91 7 H 1S -0.05462 0.00000 0.07801 0.00000 0.15905 92 2S -0.06906 0.00000 0.07200 0.00000 0.16190 93 8 C 1S -0.02323 0.00000 0.02340 0.00000 -0.00003 94 2S 0.06628 0.00000 -0.04933 0.00000 0.00215 95 2PX -0.31873 0.00000 -0.06320 0.00000 -0.05093 96 2PY 0.03298 0.00000 0.15644 0.00000 0.01410 97 2PZ 0.00000 0.30246 0.00000 0.20406 0.00000 98 3S -0.00747 0.00000 -0.13643 0.00000 -0.01749 99 3PX -0.00702 0.00000 -0.01899 0.00000 0.01528 100 3PY -0.00585 0.00000 0.08391 0.00000 0.00736 101 3PZ 0.00000 0.16855 0.00000 0.12652 0.00000 102 4XX 0.00075 0.00000 0.00076 0.00000 0.00356 103 4YY -0.01398 0.00000 0.00131 0.00000 -0.00540 104 4ZZ -0.00550 0.00000 -0.00049 0.00000 -0.00121 105 4XY -0.01327 0.00000 -0.00483 0.00000 -0.00915 106 4XZ 0.00000 -0.01474 0.00000 -0.01717 0.00000 107 4YZ 0.00000 -0.00066 0.00000 0.00941 0.00000 108 9 O 1S 0.06541 0.00000 0.01068 0.00000 0.00740 109 2S -0.13709 0.00000 -0.01974 0.00000 -0.01665 110 2PX 0.38147 0.00000 0.13925 0.00000 0.07095 111 2PY -0.22161 0.00000 0.07502 0.00000 -0.05123 112 2PZ 0.00000 0.33754 0.00000 0.32847 0.00000 113 3S -0.26102 0.00000 -0.05569 0.00000 -0.02042 114 3PX 0.20881 0.00000 0.07769 0.00000 0.04219 115 3PY -0.12401 0.00000 0.04582 0.00000 -0.03483 116 3PZ 0.00000 0.20250 0.00000 0.20864 0.00000 117 4XX 0.02094 0.00000 0.00940 0.00000 0.00191 118 4YY 0.00630 0.00000 -0.00334 0.00000 0.00056 119 4ZZ -0.00205 0.00000 0.00011 0.00000 -0.00092 120 4XY -0.01661 0.00000 0.00338 0.00000 -0.00263 121 4XZ 0.00000 0.02127 0.00000 0.01878 0.00000 122 4YZ 0.00000 -0.01001 0.00000 -0.00795 0.00000 123 10 H 1S -0.11713 0.00000 0.00168 0.00000 -0.03284 124 2S -0.12748 0.00000 0.01326 0.00000 -0.05284 125 11 H 1S 0.03733 0.00000 0.09832 0.00000 -0.13026 126 2S 0.02496 0.00000 0.11605 0.00000 -0.14891 127 12 H 1S -0.00740 0.00000 0.06001 0.00000 0.14854 128 2S -0.00775 0.00000 0.06082 0.00000 0.16414 129 13 H 1S 0.05173 0.00000 -0.19282 0.00000 -0.01833 130 2S 0.04882 0.00000 -0.20502 0.00000 -0.02017 131 14 H 1S 0.00644 0.00000 0.10061 0.00000 -0.14021 132 2S 0.01334 0.00000 0.10545 0.00000 -0.15193 26 27 28 29 30 O O O V V Eigenvalues -- -0.26690 -0.26386 -0.25518 -0.06292 -0.01424 1 1 C 1S 0.00000 0.00000 -0.00388 0.00000 0.00000 2 2S 0.00000 0.00000 0.01419 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00289 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03771 0.00000 0.00000 5 2PZ 0.33535 -0.03584 0.00000 -0.06253 0.32817 6 3S 0.00000 0.00000 -0.04877 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01817 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.01899 0.00000 0.00000 9 3PZ 0.23639 -0.02822 0.00000 -0.07768 0.42996 10 4XX 0.00000 0.00000 0.00022 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.00251 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00080 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00371 0.00000 0.00000 14 4XZ 0.00446 0.01157 0.00000 0.01464 0.00221 15 4YZ 0.00335 -0.01372 0.00000 -0.01489 -0.01647 16 2 C 1S 0.00000 0.00000 -0.00533 0.00000 0.00000 17 2S 0.00000 0.00000 0.01029 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.00595 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00239 0.00000 0.00000 20 2PZ 0.18080 0.26529 0.00000 0.27119 -0.02001 21 3S 0.00000 0.00000 0.02381 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00637 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01761 0.00000 0.00000 24 3PZ 0.12812 0.18899 0.00000 0.31160 -0.02459 25 4XX 0.00000 0.00000 -0.00131 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00124 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.00030 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00050 0.00000 0.00000 29 4XZ -0.01584 0.00969 0.00000 0.00006 -0.02974 30 4YZ -0.00056 0.00606 0.00000 -0.00589 -0.00572 31 3 C 1S 0.00000 0.00000 -0.00648 0.00000 0.00000 32 2S 0.00000 0.00000 0.01571 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.01724 0.00000 0.00000 34 2PY 0.00000 0.00000 0.04421 0.00000 0.00000 35 2PZ -0.14973 0.29788 0.00000 -0.09275 -0.30492 36 3S 0.00000 0.00000 0.00895 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00466 0.00000 0.00000 38 3PY 0.00000 0.00000 0.02810 0.00000 0.00000 39 3PZ -0.10308 0.21513 0.00000 -0.12667 -0.40718 40 4XX 0.00000 0.00000 -0.00301 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00093 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00259 0.00000 0.00000 44 4XZ -0.00282 -0.00671 0.00000 -0.00737 -0.00331 45 4YZ -0.01615 -0.00562 0.00000 -0.01917 0.01836 46 4 C 1S 0.00000 0.00000 0.00502 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00879 0.00000 0.00000 48 2PX 0.00000 0.00000 0.05978 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.02865 0.00000 0.00000 50 2PZ -0.33156 0.02937 0.00000 -0.20211 0.32663 51 3S 0.00000 0.00000 -0.04118 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06266 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.01663 0.00000 0.00000 54 3PZ -0.24265 0.01613 0.00000 -0.20181 0.44007 55 4XX 0.00000 0.00000 -0.00395 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00387 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00058 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00508 0.00000 0.00000 59 4XZ 0.00443 0.01220 0.00000 -0.01023 -0.00159 60 4YZ 0.00213 -0.01412 0.00000 0.01009 0.01699 61 5 C 1S 0.00000 0.00000 -0.03657 0.00000 0.00000 62 2S 0.00000 0.00000 0.06647 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.04952 0.00000 0.00000 64 2PY 0.00000 0.00000 0.21820 0.00000 0.00000 65 2PZ -0.17972 -0.27715 0.00000 0.19458 -0.03558 66 3S 0.00000 0.00000 0.34246 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.03022 0.00000 0.00000 68 3PY 0.00000 0.00000 0.15293 0.00000 0.00000 69 3PZ -0.12051 -0.19351 0.00000 0.23279 -0.05087 70 4XX 0.00000 0.00000 -0.00521 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00282 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00201 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00249 0.00000 0.00000 74 4XZ -0.01672 0.00863 0.00000 -0.00265 0.03018 75 4YZ -0.00189 0.00533 0.00000 0.02556 0.00595 76 6 C 1S 0.00000 0.00000 0.00110 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00149 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.05743 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.03656 0.00000 0.00000 80 2PZ 0.16393 -0.29497 0.00000 -0.21524 -0.30352 81 3S 0.00000 0.00000 0.03238 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.06938 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.10382 0.00000 0.00000 84 3PZ 0.11726 -0.20276 0.00000 -0.25059 -0.39435 85 4XX 0.00000 0.00000 -0.00450 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00491 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00048 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 89 4XZ -0.00229 -0.00742 0.00000 0.00519 0.00249 90 4YZ -0.01631 -0.00558 0.00000 0.01090 -0.01914 91 7 H 1S 0.00000 0.00000 0.00373 0.00000 0.00000 92 2S 0.00000 0.00000 -0.07109 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 94 2S 0.00000 0.00000 0.01495 0.00000 0.00000 95 2PX 0.00000 0.00000 -0.05027 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.12892 0.00000 0.00000 97 2PZ -0.00334 0.00687 0.00000 0.33079 0.00338 98 3S 0.00000 0.00000 -0.04930 0.00000 0.00000 99 3PX 0.00000 0.00000 -0.03602 0.00000 0.00000 100 3PY 0.00000 0.00000 0.08492 0.00000 0.00000 101 3PZ -0.00906 0.00373 0.00000 0.31306 0.02236 102 4XX 0.00000 0.00000 -0.03059 0.00000 0.00000 103 4YY 0.00000 0.00000 0.02676 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00153 0.00000 0.00000 105 4XY 0.00000 0.00000 -0.03703 0.00000 0.00000 106 4XZ -0.00958 -0.01147 0.00000 0.02315 0.00358 107 4YZ 0.00884 0.01474 0.00000 -0.01695 0.00371 108 9 O 1S 0.00000 0.00000 -0.00103 0.00000 0.00000 109 2S 0.00000 0.00000 0.00986 0.00000 0.00000 110 2PX 0.00000 0.00000 0.22473 0.00000 0.00000 111 2PY 0.00000 0.00000 0.53155 0.00000 0.00000 112 2PZ 0.12113 0.19249 0.00000 -0.32377 0.01708 113 3S 0.00000 0.00000 -0.03161 0.00000 0.00000 114 3PX 0.00000 0.00000 0.15207 0.00000 0.00000 115 3PY 0.00000 0.00000 0.37911 0.00000 0.00000 116 3PZ 0.09437 0.14077 0.00000 -0.31618 -0.00155 117 4XX 0.00000 0.00000 0.01346 0.00000 0.00000 118 4YY 0.00000 0.00000 -0.01056 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00256 0.00000 0.00000 120 4XY 0.00000 0.00000 0.01211 0.00000 0.00000 121 4XZ 0.00522 0.00849 0.00000 -0.00183 0.00058 122 4YZ -0.00218 -0.00236 0.00000 0.00072 0.00186 123 10 H 1S 0.00000 0.00000 -0.17655 0.00000 0.00000 124 2S 0.00000 0.00000 -0.26969 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 -0.00969 0.00000 0.00000 126 2S 0.00000 0.00000 -0.04408 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 -0.02135 0.00000 0.00000 128 2S 0.00000 0.00000 -0.03085 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00619 0.00000 0.00000 130 2S 0.00000 0.00000 0.00884 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 -0.02273 0.00000 0.00000 132 2S 0.00000 0.00000 -0.03180 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.03976 0.08706 0.11529 0.14877 0.15274 1 1 C 1S 0.00000 0.04170 -0.03397 -0.04329 -0.01222 2 2S 0.00000 -0.06409 0.06554 0.03158 0.03556 3 2PX 0.00000 0.09161 -0.13546 -0.13312 0.06651 4 2PY 0.00000 0.10156 -0.07691 -0.11713 0.05106 5 2PZ 0.20447 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.70660 0.44783 1.27126 0.01267 7 3PX 0.00000 0.24065 -0.42452 -0.16386 0.24842 8 3PY 0.00000 0.11438 -0.34471 -0.24619 -0.10584 9 3PZ 0.29084 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00846 0.00039 0.00608 -0.00052 11 4YY 0.00000 -0.00296 -0.00702 -0.00338 -0.00400 12 4ZZ 0.00000 0.00099 0.00066 -0.00523 0.00160 13 4XY 0.00000 0.01779 -0.01240 -0.00354 0.00307 14 4XZ -0.01828 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00760 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.04308 -0.00844 0.00837 0.07266 17 2S 0.00000 -0.07543 -0.00180 0.01314 -0.09568 18 2PX 0.00000 -0.04500 -0.02762 0.01205 -0.06139 19 2PY 0.00000 0.17294 -0.07206 0.07191 0.21837 20 2PZ -0.29815 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.60935 0.41791 -0.55285 -1.41480 22 3PX 0.00000 -0.08181 0.05611 0.30657 -0.23999 23 3PY 0.00000 0.44927 0.00561 0.01602 0.65454 24 3PZ -0.45251 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.01364 0.00113 -0.00415 0.00300 26 4YY 0.00000 0.02156 0.00180 -0.00087 0.00186 27 4ZZ 0.00000 -0.00024 -0.00167 0.00318 0.00443 28 4XY 0.00000 -0.00762 0.00862 0.00305 -0.00055 29 4XZ -0.00074 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.01184 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.04493 -0.00348 0.06788 -0.03794 32 2S 0.00000 -0.06806 0.02985 -0.10994 0.06555 33 2PX 0.00000 -0.16078 -0.07596 -0.22884 0.00766 34 2PY 0.00000 0.06413 0.03939 0.02183 0.00104 35 2PZ 0.23610 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.79110 -0.28946 -1.10077 0.60570 37 3PX 0.00000 -0.32391 0.05471 -0.93232 0.06537 38 3PY 0.00000 0.07363 0.13814 0.11475 -0.28415 39 3PZ 0.32487 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.01930 -0.00113 0.00269 0.00153 41 4YY 0.00000 -0.01349 -0.00383 0.00619 -0.00691 42 4ZZ 0.00000 0.00107 0.00279 0.00114 -0.00007 43 4XY 0.00000 -0.01019 -0.00915 -0.00410 -0.00064 44 4XZ 0.01441 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.01159 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.04410 0.03667 -0.03739 -0.04245 47 2S 0.00000 -0.08240 -0.05249 0.09396 0.05425 48 2PX 0.00000 -0.09715 -0.17617 -0.00014 0.05505 49 2PY 0.00000 -0.08578 -0.12730 -0.00060 0.15561 50 2PZ -0.01398 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.50850 -0.66216 0.10952 0.89723 52 3PX 0.00000 -0.21132 -0.59751 0.56108 0.04082 53 3PY 0.00000 -0.36039 -0.46331 0.06343 0.49150 54 3PZ 0.02908 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00336 -0.00534 -0.00646 -0.01868 56 4YY 0.00000 0.00563 0.00611 -0.00338 0.01480 57 4ZZ 0.00000 -0.00070 0.00286 0.00235 -0.00129 58 4XY 0.00000 0.01750 0.00067 0.01505 -0.00942 59 4XZ 0.02074 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.01429 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.01039 -0.01939 0.02099 0.01756 62 2S 0.00000 -0.02927 0.06042 -0.06006 -0.02056 63 2PX 0.00000 0.00033 -0.05205 -0.03650 -0.04296 64 2PY 0.00000 -0.01424 0.04363 -0.02152 0.15643 65 2PZ -0.28613 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00430 -0.15087 0.12551 -0.37794 67 3PX 0.00000 0.02022 0.14733 0.23042 -0.10860 68 3PY 0.00000 0.10524 0.38454 -0.34692 0.25371 69 3PZ -0.37187 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.01145 0.00460 0.01239 0.02081 71 4YY 0.00000 0.01680 -0.01223 -0.00479 -0.01899 72 4ZZ 0.00000 -0.00272 0.00305 -0.00208 0.00218 73 4XY 0.00000 -0.01093 -0.01686 -0.00563 0.00885 74 4XZ -0.00467 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.01739 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.03369 -0.00471 -0.02675 -0.03936 77 2S 0.00000 -0.07441 -0.02328 0.04910 0.05673 78 2PX 0.00000 0.05335 -0.14994 -0.13736 -0.09837 79 2PY 0.00000 -0.02821 -0.00529 0.08618 0.08890 80 2PZ 0.03784 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.22240 0.60897 0.31910 0.78402 82 3PX 0.00000 0.17430 -0.05331 -0.47380 -0.27680 83 3PY 0.00000 -0.21215 0.10066 0.46500 0.23071 84 3PZ 0.05636 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.01488 -0.00690 -0.00846 -0.01592 86 4YY 0.00000 -0.00457 0.01484 0.00206 0.01358 87 4ZZ 0.00000 -0.00218 -0.00326 0.00068 -0.00126 88 4XY 0.00000 -0.01038 0.01207 0.00577 -0.00905 89 4XZ -0.01278 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.02043 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.05744 -0.03881 -0.04307 -0.04412 92 2S 0.00000 0.49619 -0.50080 -0.85569 -0.80864 93 8 C 1S 0.00000 -0.00875 0.07085 -0.04781 0.05759 94 2S 0.00000 0.02942 -0.10902 0.06663 -0.10655 95 2PX 0.00000 -0.02158 -0.19570 0.12651 -0.10382 96 2PY 0.00000 -0.09483 -0.13276 0.10686 -0.00540 97 2PZ 0.38291 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.07141 -1.08856 0.87237 -0.74491 99 3PX 0.00000 -0.07525 -0.58218 0.25435 -0.24312 100 3PY 0.00000 -0.09185 -0.29152 0.16001 -0.08620 101 3PZ 0.47321 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 -0.00350 0.00396 -0.00599 0.00761 103 4YY 0.00000 -0.00394 0.00925 -0.00159 0.00894 104 4ZZ 0.00000 0.00283 0.00087 0.00001 -0.00523 105 4XY 0.00000 -0.00216 0.00134 0.01183 0.00003 106 4XZ 0.01635 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00812 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00000 0.00330 -0.00466 0.00490 -0.00894 109 2S 0.00000 -0.01327 0.02910 -0.00654 0.02707 110 2PX 0.00000 0.02182 0.05422 -0.07779 0.02715 111 2PY 0.00000 0.05579 0.03506 -0.03458 -0.02040 112 2PZ -0.25756 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.01069 -0.04910 -0.07999 0.05328 114 3PX 0.00000 0.02187 0.08745 -0.10112 0.06549 115 3PY 0.00000 0.06159 0.11021 -0.06599 0.00418 116 3PZ -0.29617 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 -0.00132 0.00389 0.00312 -0.00022 118 4YY 0.00000 -0.00113 0.00762 0.00004 0.00367 119 4ZZ 0.00000 -0.00163 0.00274 0.00364 -0.00124 120 4XY 0.00000 0.00008 -0.00140 -0.00203 -0.00098 121 4XZ 0.00517 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00052 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 -0.02194 0.05200 -0.01184 0.05155 124 2S 0.00000 0.12354 1.27027 -0.80273 0.71873 125 11 H 1S 0.00000 0.06567 0.01796 0.01016 -0.05776 126 2S 0.00000 0.82892 1.11973 -0.45294 -0.91540 127 12 H 1S 0.00000 0.06853 0.01430 0.04355 -0.00433 128 2S 0.00000 0.92528 0.20272 1.53022 -0.37486 129 13 H 1S 0.00000 0.07388 -0.00451 -0.00474 0.04030 130 2S 0.00000 0.97975 -0.23326 0.21704 1.46353 131 14 H 1S 0.00000 0.05801 -0.05587 -0.01835 0.00116 132 2S 0.00000 0.76821 -0.91276 -0.92805 0.17039 36 37 38 39 40 V V V V V Eigenvalues -- 0.16012 0.17513 0.17955 0.25485 0.26200 1 1 C 1S 0.00000 -0.07650 0.05239 -0.01186 0.01858 2 2S 0.00000 0.15963 -0.12596 0.01009 0.00126 3 2PX 0.00000 -0.05132 0.05211 -0.07709 -0.12904 4 2PY 0.00000 0.00106 0.15248 -0.06470 0.03918 5 2PZ 0.25984 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.78460 -0.14668 0.30560 -0.74146 7 3PX 0.00000 -0.66645 0.60807 -0.23857 -1.18365 8 3PY 0.00000 -0.29969 1.01114 -0.37339 0.25559 9 3PZ 0.49804 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00326 0.01733 -0.00263 0.02923 11 4YY 0.00000 -0.01480 -0.00094 0.00398 -0.03194 12 4ZZ 0.00000 0.00324 -0.00431 -0.00068 0.00348 13 4XY 0.00000 0.01326 -0.00910 0.01620 -0.00311 14 4XZ -0.00888 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01273 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.01890 -0.07955 -0.00553 -0.07479 17 2S 0.00000 -0.05822 0.18391 0.00566 0.07827 18 2PX 0.00000 0.06910 0.01727 0.05807 -0.04204 19 2PY 0.00000 0.02598 -0.06016 -0.01522 0.25103 20 2PZ -0.25452 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.07488 0.51339 0.27192 2.20143 22 3PX 0.00000 0.16854 0.20893 0.34842 -0.25829 23 3PY 0.00000 0.44641 -1.03461 -0.12134 1.37695 24 3PZ -0.46623 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.01329 -0.02180 -0.00955 -0.01195 26 4YY 0.00000 -0.00520 -0.00092 0.01010 0.00692 27 4ZZ 0.00000 -0.00309 0.00590 0.00024 -0.00162 28 4XY 0.00000 -0.01463 -0.01111 0.00210 -0.00261 29 4XZ -0.00400 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.01451 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.03599 0.06637 -0.01028 0.01552 32 2S 0.00000 -0.04329 -0.16304 0.02117 0.01932 33 2PX 0.00000 0.00895 -0.06215 -0.11729 0.08311 34 2PY 0.00000 -0.04292 0.07672 0.17696 0.10259 35 2PZ 0.24796 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -1.01957 -0.24508 0.47838 -0.87185 37 3PX 0.00000 0.08317 -0.97621 -0.41929 0.99410 38 3PY 0.00000 -0.34678 0.47575 0.98357 0.78916 39 3PZ 0.48976 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00900 0.00605 -0.00287 0.01793 41 4YY 0.00000 0.00935 0.01480 0.00045 -0.02364 42 4ZZ 0.00000 0.00223 -0.00559 0.00067 0.00516 43 4XY 0.00000 -0.00119 0.01226 0.01133 0.03376 44 4XZ 0.01315 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00592 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.05523 -0.04772 0.02597 0.06871 47 2S 0.00000 0.07909 0.13488 -0.07044 -0.11543 48 2PX 0.00000 0.07961 0.07703 0.13775 0.07580 49 2PY 0.00000 0.03600 0.05631 0.04367 0.09616 50 2PZ -0.26908 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 1.04236 -0.11445 -0.15550 -1.19876 52 3PX 0.00000 0.29002 0.78774 -0.25691 0.44316 53 3PY 0.00000 -0.30580 0.58143 1.20744 -0.16330 54 3PZ -0.55450 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00337 -0.00958 -0.01268 0.02192 56 4YY 0.00000 -0.01184 -0.01224 0.02633 -0.00911 57 4ZZ 0.00000 -0.00046 0.00768 -0.00546 -0.00222 58 4XY 0.00000 0.00991 -0.00046 -0.02350 -0.02556 59 4XZ -0.02030 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.01045 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.01921 -0.01344 0.00958 -0.12202 62 2S 0.00000 0.02751 -0.03284 0.05626 0.18936 63 2PX 0.00000 -0.09362 -0.06005 -0.00100 0.04162 64 2PY 0.00000 -0.00449 0.09169 0.09886 0.00391 65 2PZ 0.39264 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.17934 1.06697 -1.02420 2.13978 67 3PX 0.00000 0.10102 0.10363 -0.61029 0.14037 68 3PY 0.00000 0.69787 -0.35436 -0.23943 -0.02920 69 3PZ 0.65095 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00158 0.01793 -0.00084 0.00058 71 4YY 0.00000 -0.01201 -0.00739 0.01319 -0.02523 72 4ZZ 0.00000 0.00178 -0.00521 0.00099 0.00675 73 4XY 0.00000 -0.02556 -0.00558 0.04996 0.01276 74 4XZ -0.00032 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00498 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.09527 -0.00151 -0.00268 0.04830 77 2S 0.00000 -0.20948 0.05036 0.05194 -0.08222 78 2PX 0.00000 0.14899 -0.04320 0.23588 -0.10959 79 2PY 0.00000 -0.03349 -0.01879 0.08777 0.05334 80 2PZ -0.29603 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.81415 -0.71850 -0.44540 -0.84027 82 3PX 0.00000 1.08637 -0.71849 0.59321 -0.31520 83 3PY 0.00000 -0.01486 0.19009 -0.28489 -0.11696 84 3PZ -0.55858 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00231 -0.01191 0.00009 -0.00033 86 4YY 0.00000 0.02498 0.00107 -0.00756 0.00605 87 4ZZ 0.00000 -0.00557 0.00575 0.00443 -0.00016 88 4XY 0.00000 0.00094 0.00253 -0.00572 0.02679 89 4XZ 0.02192 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00122 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.04638 -0.05452 0.04369 -0.04680 92 2S 0.00000 1.54047 -0.50881 0.91699 -0.07086 93 8 C 1S 0.00000 0.02212 0.04509 0.05523 0.04391 94 2S 0.00000 -0.03660 -0.06930 -0.06100 -0.07261 95 2PX 0.00000 -0.12579 -0.12452 0.09039 0.02260 96 2PY 0.00000 -0.01736 -0.05359 -0.02628 0.22922 97 2PZ -0.15498 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.36016 -0.43535 -1.12067 -0.56247 99 3PX 0.00000 -0.91326 -0.50387 1.39916 0.04261 100 3PY 0.00000 0.42021 -0.01903 -0.79532 0.58404 101 3PZ -0.34138 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 -0.00559 0.00370 0.02471 0.00021 103 4YY 0.00000 0.01531 0.01247 -0.00616 0.01551 104 4ZZ 0.00000 0.00450 -0.00049 -0.02040 -0.00647 105 4XY 0.00000 0.01049 0.00554 -0.02876 -0.00271 106 4XZ -0.00478 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.02134 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00000 0.04461 0.00791 -0.08407 -0.00814 109 2S 0.00000 -0.05373 0.01418 0.07478 0.04064 110 2PX 0.00000 -0.00443 0.00007 0.19537 -0.01016 111 2PY 0.00000 0.07821 0.00054 -0.02674 -0.11636 112 2PZ 0.09874 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.76393 -0.25437 1.63606 0.01822 114 3PX 0.00000 -0.24138 -0.04526 0.64669 -0.01553 115 3PY 0.00000 0.13977 0.05927 -0.20495 -0.17567 116 3PZ 0.13883 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00264 0.00321 -0.01552 0.01136 118 4YY 0.00000 0.02532 0.01517 -0.04604 0.00275 119 4ZZ 0.00000 0.01831 0.00937 -0.05300 0.00401 120 4XY 0.00000 0.01488 0.00159 -0.01013 0.00333 121 4XZ -0.00367 0.00000 0.00000 0.00000 0.00000 122 4YZ -0.00107 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.03590 0.05801 0.02639 0.03446 124 2S 0.00000 0.63566 0.79653 0.01574 -0.20362 125 11 H 1S 0.00000 -0.00756 -0.07093 -0.08138 -0.03769 126 2S 0.00000 -0.59146 -1.08415 -0.64499 0.09838 127 12 H 1S 0.00000 -0.01046 0.04529 -0.00381 -0.02333 128 2S 0.00000 0.15764 1.25017 0.69082 -0.38472 129 13 H 1S 0.00000 0.01577 -0.03350 0.02718 0.05430 130 2S 0.00000 0.36803 -1.27474 -0.21576 0.82155 131 14 H 1S 0.00000 -0.02343 0.03940 0.02789 -0.01017 132 2S 0.00000 -1.00724 1.30417 -0.58173 -0.40422 41 42 43 44 45 V V V V V Eigenvalues -- 0.29397 0.31299 0.33127 0.36544 0.49568 1 1 C 1S -0.07937 0.01666 0.03600 0.02782 0.01154 2 2S 0.08212 -0.02574 -0.03427 -0.08045 -0.07188 3 2PX 0.18182 0.14538 -0.02702 -0.13647 0.24985 4 2PY 0.07321 -0.22237 -0.08976 -0.09748 -0.37736 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.54155 -0.59215 -0.85024 -0.02907 -0.01950 7 3PX 0.88803 0.79796 0.28696 -0.66966 0.84774 8 3PY 0.45283 -1.03376 -1.50473 -0.17085 -0.95932 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00176 -0.00191 -0.03535 0.00972 0.02215 11 4YY -0.00670 0.00550 0.03644 -0.00102 -0.01139 12 4ZZ 0.00074 -0.00174 0.00126 -0.00557 -0.00665 13 4XY 0.03002 -0.01044 0.00419 0.03040 -0.00034 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 0.00118 0.01354 0.01988 -0.04891 0.00202 17 2S -0.00265 0.00476 -0.01224 0.03218 -0.01949 18 2PX 0.24020 0.02838 0.18567 0.08954 -0.13620 19 2PY 0.02493 0.07102 0.01373 0.10485 -0.04105 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.06713 -0.88630 -0.72297 1.48660 -0.03373 22 3PX 1.91017 0.53075 0.03122 0.18059 2.00419 23 3PY 0.23567 0.47157 -0.20586 0.82561 0.38975 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01114 0.03135 0.00149 -0.02116 0.00926 26 4YY -0.01031 -0.03230 0.00022 0.01205 -0.01211 27 4ZZ 0.00009 0.00030 0.00023 0.00071 0.00041 28 4XY -0.04202 0.00155 0.03065 -0.00447 -0.03329 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 0.06113 0.05869 -0.03275 0.01892 -0.01770 32 2S -0.05648 -0.06599 0.05818 -0.09246 0.04689 33 2PX 0.16552 0.04373 -0.16185 0.13872 0.07298 34 2PY 0.10320 -0.17384 -0.01746 -0.00369 0.46203 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -2.01153 -1.66652 0.22764 0.12145 0.05554 37 3PX 0.86941 0.23836 -0.80372 0.47462 0.29920 38 3PY 0.35572 -1.01687 0.42367 1.30430 1.19977 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.01504 -0.02206 -0.00556 0.02730 -0.02003 41 4YY 0.02088 0.02911 -0.00015 -0.01508 -0.00059 42 4ZZ 0.00015 -0.00189 0.00196 -0.00904 0.01075 43 4XY 0.01412 0.00721 0.03432 0.01357 -0.01354 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 0.00410 -0.02536 0.06994 0.01047 0.03458 47 2S 0.01575 0.01378 -0.04761 0.04159 -0.12678 48 2PX -0.02194 0.22874 0.11418 -0.01283 0.13972 49 2PY -0.13986 -0.18986 0.09331 0.16939 -0.03058 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.58575 1.01444 -2.45158 -1.55518 -0.12662 52 3PX 0.06686 1.03475 1.42532 0.58889 -1.28862 53 3PY -1.05106 -0.94593 -0.43291 0.96284 1.45866 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00680 0.03119 0.00827 0.01352 -0.02235 56 4YY -0.00868 -0.03018 -0.00711 -0.01991 0.05473 57 4ZZ 0.00040 -0.00087 0.00136 0.00231 -0.01976 58 4XY -0.03150 0.00232 -0.01409 0.02010 -0.02253 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 0.01157 -0.05954 -0.03508 0.09819 -0.00563 62 2S 0.00120 0.08084 0.00619 -0.17912 -0.12854 63 2PX 0.20475 0.03064 0.28550 0.14949 -0.06573 64 2PY 0.11623 -0.14326 0.13217 -0.33813 -0.05894 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.50761 1.97664 1.14765 -1.69422 0.40306 67 3PX 1.24769 -0.31848 2.44028 1.35722 -1.33235 68 3PY 0.51694 -0.94645 1.33118 -1.80054 0.08067 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00932 -0.03031 -0.01787 -0.00253 -0.04297 71 4YY -0.00719 0.03808 -0.00471 0.02797 0.00333 72 4ZZ 0.00040 -0.00019 0.00591 -0.01720 0.00655 73 4XY 0.00402 -0.00422 0.00963 -0.01466 0.05657 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 -0.00279 -0.00332 -0.08675 -0.02525 -0.03271 77 2S -0.01241 0.03000 0.03034 0.02032 0.02056 78 2PX -0.02481 -0.08074 0.09474 0.02808 0.06268 79 2PY 0.18862 -0.13309 -0.20165 0.06647 0.08334 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.48810 0.02193 3.37911 0.58770 0.29630 82 3PX -0.02427 -0.91678 1.30988 -0.04230 -0.39363 83 3PY 1.59309 -1.58383 -0.06510 0.60875 -1.89318 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00065 0.03375 -0.00051 0.02643 0.01424 86 4YY 0.00284 -0.03808 -0.00695 -0.02166 -0.06233 87 4ZZ -0.00034 0.00320 0.00030 -0.00284 0.02349 88 4XY -0.03586 0.01032 -0.00841 -0.01330 0.01916 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 H 1S 0.07080 0.07260 0.02555 0.06473 -0.04893 92 2S -0.53663 -0.25519 0.30478 -0.41497 0.05390 93 8 C 1S 0.01913 0.00474 0.02704 -0.08581 -0.02575 94 2S -0.03534 0.11002 -0.07206 0.05522 -0.13061 95 2PX 0.06313 -0.00710 -0.03718 -0.10464 -0.23480 96 2PY 0.04409 -0.23785 0.05699 -0.41364 0.02218 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.30374 -0.65132 -0.28627 2.27024 0.70591 99 3PX -0.08142 0.57119 -1.67158 -0.71040 -0.19563 100 3PY -0.06923 -0.54905 0.78881 -1.62421 0.72882 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.01034 -0.00259 0.01660 0.00865 -0.02829 103 4YY 0.00208 -0.00371 -0.00421 -0.04505 -0.04445 104 4ZZ -0.00727 0.00326 0.00214 0.01970 0.02876 105 4XY -0.00942 0.00403 -0.03437 -0.00219 -0.03401 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.01203 -0.04265 0.04154 0.03080 0.03927 109 2S 0.02255 0.08612 0.03650 -0.02741 -0.07806 110 2PX 0.05898 0.01988 0.00853 -0.01046 -0.12122 111 2PY -0.00507 -0.03054 -0.09935 0.14975 -0.11796 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.12052 0.74517 -1.30970 -0.64930 -0.65512 114 3PX 0.08920 0.32818 -0.41207 -0.16140 -0.37845 115 3PY -0.04516 -0.06349 0.07245 0.46287 0.10772 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00278 0.01117 0.01155 -0.00681 -0.00153 118 4YY -0.00152 -0.00812 0.03536 0.01386 -0.00438 119 4ZZ -0.00578 -0.01013 0.04908 0.02857 0.02285 120 4XY 0.00459 -0.02536 0.02323 -0.00678 -0.00112 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00269 0.07008 -0.07453 -0.05709 -0.27342 124 2S 0.06707 0.46214 0.57317 0.78198 -0.24126 125 11 H 1S -0.09492 -0.00318 -0.03501 -0.01778 0.01932 126 2S 0.67056 -0.42616 -0.11934 -0.75574 0.04465 127 12 H 1S -0.09401 -0.08253 -0.08514 0.06128 -0.05715 128 2S -0.25869 -0.09530 0.64201 -0.19034 0.09797 129 13 H 1S 0.01858 -0.11660 -0.05033 0.06939 0.00375 130 2S -0.15762 0.45109 -0.04393 0.32362 -0.03468 131 14 H 1S 0.11200 -0.04093 0.01323 0.11273 0.04604 132 2S 0.39187 -0.04075 -0.37078 -0.54461 -0.05616 46 47 48 49 50 V V V V V Eigenvalues -- 0.49908 0.52612 0.53363 0.53622 0.55062 1 1 C 1S 0.00000 -0.09390 0.00458 0.00000 -0.01025 2 2S 0.00000 0.00824 -0.25019 0.00000 0.22963 3 2PX 0.00000 0.07271 -0.15554 0.00000 0.07609 4 2PY 0.00000 0.07760 -0.07859 0.00000 0.15861 5 2PZ -0.26380 0.00000 0.00000 0.43577 0.00000 6 3S 0.00000 3.29429 0.88135 0.00000 1.05685 7 3PX 0.00000 2.55980 -1.13972 0.00000 -0.16816 8 3PY 0.00000 0.78290 2.07818 0.00000 1.12771 9 3PZ 0.14717 0.00000 0.00000 -0.40548 0.00000 10 4XX 0.00000 -0.02644 0.01600 0.00000 0.03668 11 4YY 0.00000 -0.00408 -0.02338 0.00000 0.02579 12 4ZZ 0.00000 0.01781 -0.00992 0.00000 -0.00672 13 4XY 0.00000 0.02323 0.01935 0.00000 -0.05978 14 4XZ -0.00586 0.00000 0.00000 0.02028 0.00000 15 4YZ -0.01376 0.00000 0.00000 -0.00042 0.00000 16 2 C 1S 0.00000 0.08891 0.01345 0.00000 0.01559 17 2S 0.00000 -0.17579 -0.19581 0.00000 0.26013 18 2PX 0.00000 0.26461 -0.34129 0.00000 -0.17247 19 2PY 0.00000 -0.16548 -0.20293 0.00000 0.14442 20 2PZ -0.28103 0.00000 0.00000 0.49247 0.00000 21 3S 0.00000 -2.97420 -0.58537 0.00000 -1.26025 22 3PX 0.00000 1.38333 -1.80803 0.00000 -0.55392 23 3PY 0.00000 -2.00237 -0.84084 0.00000 -1.10248 24 3PZ 0.21232 0.00000 0.00000 -0.36998 0.00000 25 4XX 0.00000 -0.02366 -0.05139 0.00000 0.04656 26 4YY 0.00000 0.02520 0.01188 0.00000 -0.02125 27 4ZZ 0.00000 -0.01635 0.00266 0.00000 0.00334 28 4XY 0.00000 -0.01326 -0.01329 0.00000 0.01732 29 4XZ 0.00095 0.00000 0.00000 -0.00594 0.00000 30 4YZ -0.00549 0.00000 0.00000 0.02980 0.00000 31 3 C 1S 0.00000 -0.07386 -0.02788 0.00000 -0.02052 32 2S 0.00000 -0.05548 -0.16113 0.00000 0.22180 33 2PX 0.00000 -0.03549 0.05929 0.00000 -0.16000 34 2PY 0.00000 -0.00518 -0.03263 0.00000 0.05149 35 2PZ -0.27197 0.00000 0.00000 0.43626 0.00000 36 3S 0.00000 3.26830 1.00276 0.00000 1.20135 37 3PX 0.00000 -1.88882 -1.43685 0.00000 -1.04379 38 3PY 0.00000 1.93032 -2.00698 0.00000 -0.52459 39 3PZ 0.14057 0.00000 0.00000 -0.42822 0.00000 40 4XX 0.00000 0.00892 -0.00549 0.00000 -0.02001 41 4YY 0.00000 -0.01636 -0.03301 0.00000 0.07384 42 4ZZ 0.00000 0.00525 0.00769 0.00000 -0.00344 43 4XY 0.00000 0.00102 -0.03889 0.00000 0.02627 44 4XZ 0.01309 0.00000 0.00000 -0.01668 0.00000 45 4YZ -0.01319 0.00000 0.00000 -0.01316 0.00000 46 4 C 1S 0.00000 0.07881 0.04276 0.00000 0.04387 47 2S 0.00000 -0.19866 -0.25082 0.00000 0.08922 48 2PX 0.00000 0.08936 0.41546 0.00000 0.18057 49 2PY 0.00000 0.17350 -0.09986 0.00000 -0.28882 50 2PZ -0.48567 0.00000 0.00000 -0.01215 0.00000 51 3S 0.00000 -3.00368 -0.93786 0.00000 -1.76761 52 3PX 0.00000 1.04416 1.85503 0.00000 1.55138 53 3PY 0.00000 2.52124 -1.06425 0.00000 0.59045 54 3PZ 0.45366 0.00000 0.00000 0.16994 0.00000 55 4XX 0.00000 -0.00269 0.00540 0.00000 0.02787 56 4YY 0.00000 -0.02023 -0.00692 0.00000 0.00526 57 4ZZ 0.00000 -0.00772 -0.01629 0.00000 -0.00921 58 4XY 0.00000 0.03260 0.03164 0.00000 -0.04503 59 4XZ 0.01169 0.00000 0.00000 0.01409 0.00000 60 4YZ 0.01540 0.00000 0.00000 0.00153 0.00000 61 5 C 1S 0.00000 -0.08638 -0.03265 0.00000 -0.03686 62 2S 0.00000 -0.01953 -0.21488 0.00000 0.02635 63 2PX 0.00000 -0.11777 0.24733 0.00000 0.15998 64 2PY 0.00000 -0.10975 0.11422 0.00000 -0.48672 65 2PZ -0.35968 0.00000 0.00000 -0.03491 0.00000 66 3S 0.00000 2.56258 0.97070 0.00000 0.10996 67 3PX 0.00000 -0.49374 2.74051 0.00000 1.76643 68 3PY 0.00000 -3.27792 -0.27894 0.00000 -1.57874 69 3PZ 0.05658 0.00000 0.00000 -0.19872 0.00000 70 4XX 0.00000 -0.02929 -0.08613 0.00000 -0.02239 71 4YY 0.00000 -0.02941 0.00702 0.00000 -0.07372 72 4ZZ 0.00000 0.02776 0.01971 0.00000 0.03582 73 4XY 0.00000 -0.03052 0.02153 0.00000 0.02039 74 4XZ -0.00136 0.00000 0.00000 -0.00077 0.00000 75 4YZ -0.00017 0.00000 0.00000 0.00037 0.00000 76 6 C 1S 0.00000 0.10519 0.00088 0.00000 0.03657 77 2S 0.00000 -0.20623 -0.26392 0.00000 0.05550 78 2PX 0.00000 -0.30830 -0.08375 0.00000 0.04311 79 2PY 0.00000 -0.10188 0.15497 0.00000 -0.15967 80 2PZ -0.41410 0.00000 0.00000 0.07546 0.00000 81 3S 0.00000 -3.20744 -0.16359 0.00000 -1.00815 82 3PX 0.00000 -2.60820 0.23011 0.00000 -0.84988 83 3PY 0.00000 -0.05673 2.26145 0.00000 1.56717 84 3PZ 0.37089 0.00000 0.00000 0.06464 0.00000 85 4XX 0.00000 0.02490 -0.00039 0.00000 -0.00699 86 4YY 0.00000 -0.00355 -0.06591 0.00000 0.04319 87 4ZZ 0.00000 -0.02493 0.01056 0.00000 -0.00999 88 4XY 0.00000 -0.01926 -0.01324 0.00000 0.04121 89 4XZ -0.01438 0.00000 0.00000 -0.00973 0.00000 90 4YZ 0.00774 0.00000 0.00000 -0.00707 0.00000 91 7 H 1S 0.00000 0.23512 0.02817 0.00000 -0.09837 92 2S 0.00000 -1.09953 -0.44877 0.00000 -0.54095 93 8 C 1S 0.00000 -0.00944 0.02770 0.00000 -0.03419 94 2S 0.00000 -0.11284 -0.19049 0.00000 -0.40080 95 2PX 0.00000 -0.13665 0.15981 0.00000 -0.05167 96 2PY 0.00000 0.14610 -0.06909 0.00000 0.24901 97 2PZ -0.55914 0.00000 0.00000 -0.67064 0.00000 98 3S 0.00000 1.63232 0.35877 0.00000 2.05320 99 3PX 0.00000 0.37421 -0.80968 0.00000 -0.40783 100 3PY 0.00000 -0.94472 -0.16672 0.00000 -1.65279 101 3PZ 0.61949 0.00000 0.00000 0.85340 0.00000 102 4XX 0.00000 -0.02821 0.03310 0.00000 -0.01097 103 4YY 0.00000 0.01533 -0.01793 0.00000 -0.08213 104 4ZZ 0.00000 0.00044 -0.01096 0.00000 0.01340 105 4XY 0.00000 0.02656 -0.06088 0.00000 -0.02056 106 4XZ 0.00870 0.00000 0.00000 0.01515 0.00000 107 4YZ 0.01270 0.00000 0.00000 0.00770 0.00000 108 9 O 1S 0.00000 0.00387 -0.00230 0.00000 0.01683 109 2S 0.00000 0.01996 0.06733 0.00000 -0.07431 110 2PX 0.00000 -0.08120 0.13522 0.00000 0.07704 111 2PY 0.00000 0.03877 -0.07468 0.00000 0.12732 112 2PZ -0.03640 0.00000 0.00000 -0.04498 0.00000 113 3S 0.00000 0.00257 -0.45945 0.00000 -0.28612 114 3PX 0.00000 -0.01774 -0.06384 0.00000 -0.12926 115 3PY 0.00000 0.11146 0.05500 0.00000 0.30158 116 3PZ -0.06266 0.00000 0.00000 -0.09351 0.00000 117 4XX 0.00000 0.03093 -0.02416 0.00000 -0.01822 118 4YY 0.00000 0.00344 0.01639 0.00000 -0.02301 119 4ZZ 0.00000 0.00934 0.03039 0.00000 0.00749 120 4XY 0.00000 -0.01286 0.03186 0.00000 0.01412 121 4XZ -0.03536 0.00000 0.00000 -0.04178 0.00000 122 4YZ 0.01158 0.00000 0.00000 0.02069 0.00000 123 10 H 1S 0.00000 0.07872 -0.09638 0.00000 -0.11361 124 2S 0.00000 -0.07281 0.52532 0.00000 0.48465 125 11 H 1S 0.00000 0.14658 0.17588 0.00000 -0.09522 126 2S 0.00000 -1.15477 -0.43387 0.00000 -0.58921 127 12 H 1S 0.00000 -0.03426 0.04061 0.00000 -0.16044 128 2S 0.00000 0.85831 0.17438 0.00000 0.49677 129 13 H 1S 0.00000 0.18923 0.08801 0.00000 -0.12596 130 2S 0.00000 -0.99881 -0.29394 0.00000 -0.15802 131 14 H 1S 0.00000 -0.06766 0.09489 0.00000 -0.13354 132 2S 0.00000 0.88175 0.06434 0.00000 0.41002 51 52 53 54 55 V V V V V Eigenvalues -- 0.55549 0.57907 0.58424 0.59866 0.60353 1 1 C 1S 0.04164 -0.04541 0.00000 0.03679 -0.06433 2 2S -0.29766 -0.18796 0.00000 -0.06691 -0.38291 3 2PX -0.18040 0.27990 0.00000 -0.28944 -0.19418 4 2PY 0.03908 -0.14754 0.00000 0.16669 0.26525 5 2PZ 0.00000 0.00000 -0.49820 0.00000 0.00000 6 3S -1.20454 0.75442 0.00000 0.46035 0.66393 7 3PX -0.18377 -0.30149 0.00000 0.49742 0.26254 8 3PY -1.49415 0.73135 0.00000 -0.32479 0.08729 9 3PZ 0.00000 0.00000 0.48898 0.00000 0.00000 10 4XX -0.02845 -0.06792 0.00000 0.05401 -0.08704 11 4YY -0.02090 -0.04965 0.00000 0.02721 -0.12284 12 4ZZ 0.00410 0.04233 0.00000 -0.03430 0.06591 13 4XY 0.00131 -0.02062 0.00000 -0.03598 -0.00516 14 4XZ 0.00000 0.00000 -0.01781 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.04069 0.00000 0.00000 16 2 C 1S -0.06188 0.05392 0.00000 -0.04033 -0.03753 17 2S -0.18657 -0.32379 0.00000 -0.30172 -0.32981 18 2PX 0.16447 -0.02855 0.00000 -0.47041 0.39648 19 2PY 0.11407 -0.16497 0.00000 -0.05881 0.12098 20 2PZ 0.00000 0.00000 0.01521 0.00000 0.00000 21 3S 1.59000 0.02134 0.00000 0.04503 -0.05228 22 3PX 0.22512 -0.16517 0.00000 0.82055 -0.66094 23 3PY 1.13331 -0.48475 0.00000 -0.05430 -0.50617 24 3PZ 0.00000 0.00000 -0.01275 0.00000 0.00000 25 4XX -0.05538 0.05690 0.00000 -0.09583 -0.07948 26 4YY -0.04415 -0.03237 0.00000 -0.07419 -0.10021 27 4ZZ 0.03622 -0.02420 0.00000 0.05297 0.05453 28 4XY -0.00537 0.02732 0.00000 0.02260 -0.02066 29 4XZ 0.00000 0.00000 0.03005 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00868 0.00000 0.00000 31 3 C 1S 0.06966 -0.05245 0.00000 -0.06217 0.01871 32 2S -0.38788 -0.21280 0.00000 -0.35449 -0.02101 33 2PX 0.20770 -0.21921 0.00000 0.06570 0.16962 34 2PY -0.03877 -0.29944 0.00000 0.36569 0.35812 35 2PZ 0.00000 0.00000 0.52506 0.00000 0.00000 36 3S -1.17323 0.78096 0.00000 0.44917 0.53982 37 3PX 1.29384 -0.21939 0.00000 -0.19074 -0.46689 38 3PY 0.09717 0.21867 0.00000 -0.18679 -0.54814 39 3PZ 0.00000 0.00000 -0.52132 0.00000 0.00000 40 4XX -0.01093 -0.09145 0.00000 -0.08982 0.01958 41 4YY -0.00119 -0.04743 0.00000 -0.11848 0.04008 42 4ZZ -0.01515 0.04917 0.00000 0.06596 -0.02253 43 4XY 0.00926 0.00135 0.00000 0.01487 0.04155 44 4XZ 0.00000 0.00000 -0.03531 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02783 0.00000 0.00000 46 4 C 1S -0.05717 -0.01799 0.00000 0.03373 0.03156 47 2S -0.37283 -0.23956 0.00000 -0.16499 0.25345 48 2PX 0.12413 -0.26775 0.00000 -0.18231 0.02862 49 2PY -0.17871 0.20563 0.00000 0.39278 -0.09673 50 2PZ 0.00000 0.00000 0.51559 0.00000 0.00000 51 3S 2.05638 -0.24548 0.00000 -0.05058 -0.40784 52 3PX -1.29306 0.82100 0.00000 0.37133 0.16517 53 3PY -0.16003 -0.15221 0.00000 -0.17912 0.17424 54 3PZ 0.00000 0.00000 -0.52464 0.00000 0.00000 55 4XX -0.05213 -0.06952 0.00000 -0.00891 0.05957 56 4YY -0.07009 -0.05040 0.00000 0.03609 0.05356 57 4ZZ 0.03641 0.03770 0.00000 -0.01752 -0.03246 58 4XY -0.00918 -0.01498 0.00000 -0.02191 -0.01382 59 4XZ 0.00000 0.00000 -0.01773 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.04022 0.00000 0.00000 61 5 C 1S -0.01099 0.03739 0.00000 0.00273 0.00883 62 2S -0.43666 -0.32838 0.00000 0.19425 0.18709 63 2PX -0.21023 0.01643 0.00000 0.00764 0.16714 64 2PY 0.07181 0.01718 0.00000 -0.09961 -0.15129 65 2PZ 0.00000 0.00000 -0.04374 0.00000 0.00000 66 3S -1.20489 0.85991 0.00000 -0.06760 0.28384 67 3PX -0.80006 0.37204 0.00000 -0.01992 -0.07390 68 3PY 0.62072 -0.14908 0.00000 -0.09932 0.10827 69 3PZ 0.00000 0.00000 0.04073 0.00000 0.00000 70 4XX -0.08869 0.05295 0.00000 0.03869 0.02977 71 4YY -0.11002 -0.02017 0.00000 0.01903 0.04925 72 4ZZ 0.05210 -0.02837 0.00000 -0.00991 -0.01992 73 4XY -0.01636 0.02048 0.00000 -0.02209 0.01936 74 4XZ 0.00000 0.00000 0.02949 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00813 0.00000 0.00000 76 6 C 1S -0.01778 -0.01723 0.00000 0.01414 0.02601 77 2S -0.36295 -0.21041 0.00000 0.19515 -0.16543 78 2PX -0.18327 0.19471 0.00000 0.01757 0.04139 79 2PY -0.27007 0.32120 0.00000 -0.21592 0.43997 80 2PZ 0.00000 0.00000 -0.54905 0.00000 0.00000 81 3S 1.78940 -0.25200 0.00000 -0.22574 -0.18190 82 3PX 0.81920 -0.49516 0.00000 -0.12550 -0.30586 83 3PY -0.79179 0.12056 0.00000 0.22366 -0.22961 84 3PZ 0.00000 0.00000 0.54971 0.00000 0.00000 85 4XX -0.04068 -0.06860 0.00000 0.03155 -0.02324 86 4YY -0.00366 -0.04152 0.00000 0.03622 0.02787 87 4ZZ 0.00708 0.03489 0.00000 -0.01838 -0.00947 88 4XY 0.01779 -0.00037 0.00000 0.00944 -0.00795 89 4XZ 0.00000 0.00000 -0.03660 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.02751 0.00000 0.00000 91 7 H 1S -0.11923 -0.26543 0.00000 0.07423 -0.01288 92 2S 0.35623 -0.15083 0.00000 -0.00778 -0.11163 93 8 C 1S 0.00287 -0.00896 0.00000 -0.00530 -0.01104 94 2S -0.28916 -0.03026 0.00000 0.15593 0.07442 95 2PX -0.06284 -0.00275 0.00000 -0.01318 0.02505 96 2PY 0.35617 -0.04662 0.00000 -0.02216 -0.14337 97 2PZ 0.00000 0.00000 -0.03310 0.00000 0.00000 98 3S 0.13247 0.04199 0.00000 -0.25320 -0.07894 99 3PX 0.28409 -0.02297 0.00000 0.14870 -0.09926 100 3PY -0.32195 -0.08841 0.00000 -0.19501 0.24877 101 3PZ 0.00000 0.00000 0.02501 0.00000 0.00000 102 4XX -0.02991 0.00520 0.00000 -0.00199 0.00965 103 4YY -0.02415 -0.02782 0.00000 0.02340 -0.02237 104 4ZZ 0.00104 0.00647 0.00000 -0.00387 0.01023 105 4XY 0.00540 0.00425 0.00000 0.03980 -0.01542 106 4XZ 0.00000 0.00000 -0.00781 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.00533 0.00000 0.00000 108 9 O 1S 0.00133 -0.00060 0.00000 -0.00469 0.00222 109 2S -0.03773 -0.01276 0.00000 -0.01638 -0.00439 110 2PX 0.01340 0.01052 0.00000 -0.01709 -0.01423 111 2PY 0.06221 0.02832 0.00000 0.08860 -0.04568 112 2PZ 0.00000 0.00000 -0.04934 0.00000 0.00000 113 3S 0.17790 0.03294 0.00000 0.23931 -0.09342 114 3PX 0.00383 0.02348 0.00000 0.09213 -0.02431 115 3PY 0.01432 0.00625 0.00000 -0.03916 0.01132 116 3PZ 0.00000 0.00000 0.03068 0.00000 0.00000 117 4XX 0.00938 -0.00831 0.00000 0.00657 -0.01109 118 4YY -0.01495 0.00169 0.00000 -0.00099 -0.00078 119 4ZZ -0.00927 -0.00186 0.00000 -0.01975 0.00545 120 4XY 0.00513 -0.00544 0.00000 -0.01414 -0.00195 121 4XZ 0.00000 0.00000 -0.00265 0.00000 0.00000 122 4YZ 0.00000 0.00000 -0.00630 0.00000 0.00000 123 10 H 1S -0.03440 -0.00955 0.00000 0.15178 -0.08169 124 2S -0.16108 0.05834 0.00000 -0.00937 0.03878 125 11 H 1S -0.24128 -0.29150 0.00000 0.03070 0.13395 126 2S 0.36395 -0.14791 0.00000 -0.10810 -0.03632 127 12 H 1S 0.04765 -0.35652 0.00000 -0.38041 0.03731 128 2S -0.58587 0.20768 0.00000 0.07463 0.12975 129 13 H 1S -0.22266 -0.02675 0.00000 -0.30169 -0.31589 130 2S 0.41601 -0.19138 0.00000 -0.07357 -0.12248 131 14 H 1S -0.02532 -0.31890 0.00000 0.09766 -0.39652 132 2S -0.50584 0.19530 0.00000 0.03138 0.13158 56 57 58 59 60 V V V V V Eigenvalues -- 0.62639 0.62871 0.64864 0.68992 0.69711 1 1 C 1S 0.00000 -0.01660 0.00000 0.00000 -0.00826 2 2S 0.00000 0.29346 0.00000 0.00000 -0.00386 3 2PX 0.00000 -0.17361 0.00000 0.00000 0.08047 4 2PY 0.00000 0.35123 0.00000 0.00000 -0.12742 5 2PZ -0.00680 0.00000 -0.58211 0.46606 0.00000 6 3S 0.00000 -0.35534 0.00000 0.00000 0.68861 7 3PX 0.00000 0.07547 0.00000 0.00000 0.70296 8 3PY 0.00000 0.04664 0.00000 0.00000 -0.22301 9 3PZ -0.08360 0.00000 0.94325 -0.87550 0.00000 10 4XX 0.00000 0.04583 0.00000 0.00000 -0.00796 11 4YY 0.00000 -0.01628 0.00000 0.00000 0.01092 12 4ZZ 0.00000 0.00306 0.00000 0.00000 -0.00048 13 4XY 0.00000 0.01824 0.00000 0.00000 -0.04529 14 4XZ -0.03531 0.00000 -0.01822 0.01500 0.00000 15 4YZ 0.01269 0.00000 -0.00068 0.01638 0.00000 16 2 C 1S 0.00000 -0.00205 0.00000 0.00000 0.00232 17 2S 0.00000 -0.02411 0.00000 0.00000 0.02638 18 2PX 0.00000 -0.07380 0.00000 0.00000 0.06872 19 2PY 0.00000 -0.01940 0.00000 0.00000 0.05286 20 2PZ -0.72614 0.00000 0.04551 -0.44069 0.00000 21 3S 0.00000 -0.13051 0.00000 0.00000 -0.24434 22 3PX 0.00000 -0.35056 0.00000 0.00000 1.07440 23 3PY 0.00000 -0.17349 0.00000 0.00000 -0.13698 24 3PZ 0.99058 0.00000 -0.07548 0.99453 0.00000 25 4XX 0.00000 -0.01450 0.00000 0.00000 0.01291 26 4YY 0.00000 -0.00426 0.00000 0.00000 -0.02277 27 4ZZ 0.00000 0.00533 0.00000 0.00000 0.00369 28 4XY 0.00000 0.00580 0.00000 0.00000 -0.00451 29 4XZ 0.01159 0.00000 0.02614 -0.00241 0.00000 30 4YZ -0.04159 0.00000 0.00669 0.01413 0.00000 31 3 C 1S 0.00000 -0.00091 0.00000 0.00000 -0.00903 32 2S 0.00000 -0.25002 0.00000 0.00000 -0.02334 33 2PX 0.00000 0.01607 0.00000 0.00000 0.07182 34 2PY 0.00000 -0.25748 0.00000 0.00000 0.07844 35 2PZ 0.07771 0.00000 0.52579 0.50469 0.00000 36 3S 0.00000 0.42431 0.00000 0.00000 0.36224 37 3PX 0.00000 -0.17307 0.00000 0.00000 -0.07040 38 3PY 0.00000 -0.12405 0.00000 0.00000 1.16177 39 3PZ -0.20897 0.00000 -0.86353 -0.95488 0.00000 40 4XX 0.00000 -0.04769 0.00000 0.00000 0.00874 41 4YY 0.00000 0.00188 0.00000 0.00000 -0.00490 42 4ZZ 0.00000 0.00627 0.00000 0.00000 -0.00028 43 4XY 0.00000 -0.00381 0.00000 0.00000 0.00176 44 4XZ 0.02432 0.00000 -0.01638 -0.02078 0.00000 45 4YZ 0.02485 0.00000 -0.00972 0.00777 0.00000 46 4 C 1S 0.00000 -0.04523 0.00000 0.00000 0.00183 47 2S 0.00000 -0.25789 0.00000 0.00000 0.00172 48 2PX 0.00000 0.03455 0.00000 0.00000 -0.15567 49 2PY 0.00000 -0.12550 0.00000 0.00000 0.06281 50 2PZ 0.41017 0.00000 -0.55175 -0.15482 0.00000 51 3S 0.00000 0.23126 0.00000 0.00000 -0.69343 52 3PX 0.00000 0.12166 0.00000 0.00000 -0.36705 53 3PY 0.00000 -0.16809 0.00000 0.00000 0.78827 54 3PZ -0.43336 0.00000 0.92568 0.19124 0.00000 55 4XX 0.00000 -0.08190 0.00000 0.00000 -0.00146 56 4YY 0.00000 -0.07699 0.00000 0.00000 -0.00938 57 4ZZ 0.00000 0.04711 0.00000 0.00000 -0.00173 58 4XY 0.00000 0.00596 0.00000 0.00000 0.05007 59 4XZ -0.01585 0.00000 0.01568 0.00834 0.00000 60 4YZ -0.00367 0.00000 -0.00049 -0.02590 0.00000 61 5 C 1S 0.00000 0.00322 0.00000 0.00000 0.00120 62 2S 0.00000 0.01601 0.00000 0.00000 -0.06783 63 2PX 0.00000 -0.43452 0.00000 0.00000 -0.25977 64 2PY 0.00000 -0.19567 0.00000 0.00000 -0.28443 65 2PZ 0.14160 0.00000 0.06903 -0.61892 0.00000 66 3S 0.00000 0.48528 0.00000 0.00000 0.36293 67 3PX 0.00000 0.82367 0.00000 0.00000 -0.14210 68 3PY 0.00000 0.65961 0.00000 0.00000 0.38334 69 3PZ -0.13023 0.00000 -0.11069 0.95455 0.00000 70 4XX 0.00000 -0.00361 0.00000 0.00000 -0.02707 71 4YY 0.00000 0.03104 0.00000 0.00000 0.02987 72 4ZZ 0.00000 -0.01120 0.00000 0.00000 -0.00973 73 4XY 0.00000 0.01600 0.00000 0.00000 -0.02994 74 4XZ 0.00759 0.00000 -0.02080 -0.00748 0.00000 75 4YZ -0.03172 0.00000 -0.00509 0.01638 0.00000 76 6 C 1S 0.00000 0.06056 0.00000 0.00000 0.00661 77 2S 0.00000 0.36118 0.00000 0.00000 -0.12194 78 2PX 0.00000 -0.02568 0.00000 0.00000 -0.14562 79 2PY 0.00000 0.26864 0.00000 0.00000 -0.28951 80 2PZ 0.46528 0.00000 0.49936 -0.08020 0.00000 81 3S 0.00000 -0.39984 0.00000 0.00000 0.29360 82 3PX 0.00000 0.12347 0.00000 0.00000 -0.23371 83 3PY 0.00000 -0.02285 0.00000 0.00000 -0.01628 84 3PZ -0.52548 0.00000 -0.82166 0.07319 0.00000 85 4XX 0.00000 0.10508 0.00000 0.00000 -0.00853 86 4YY 0.00000 0.10666 0.00000 0.00000 -0.00006 87 4ZZ 0.00000 -0.06258 0.00000 0.00000 -0.00851 88 4XY 0.00000 0.00028 0.00000 0.00000 0.05583 89 4XZ 0.01646 0.00000 0.01481 0.00694 0.00000 90 4YZ 0.00439 0.00000 0.01111 -0.02650 0.00000 91 7 H 1S 0.00000 0.36973 0.00000 0.00000 -0.14515 92 2S 0.00000 0.01208 0.00000 0.00000 -0.10856 93 8 C 1S 0.00000 -0.00776 0.00000 0.00000 0.05121 94 2S 0.00000 -0.10810 0.00000 0.00000 -0.45916 95 2PX 0.00000 -0.00758 0.00000 0.00000 0.79401 96 2PY 0.00000 -0.18612 0.00000 0.00000 -0.40915 97 2PZ -0.43122 0.00000 0.04372 0.29666 0.00000 98 3S 0.00000 0.15196 0.00000 0.00000 -0.19258 99 3PX 0.00000 -0.30327 0.00000 0.00000 -0.66024 100 3PY 0.00000 0.76467 0.00000 0.00000 0.67753 101 3PZ 0.63690 0.00000 -0.01487 -0.68075 0.00000 102 4XX 0.00000 0.00077 0.00000 0.00000 0.10800 103 4YY 0.00000 -0.05788 0.00000 0.00000 -0.05880 104 4ZZ 0.00000 0.02095 0.00000 0.00000 -0.05824 105 4XY 0.00000 -0.05659 0.00000 0.00000 -0.04901 106 4XZ 0.01602 0.00000 0.01578 -0.01938 0.00000 107 4YZ 0.01675 0.00000 0.01051 -0.01248 0.00000 108 9 O 1S 0.00000 0.00681 0.00000 0.00000 -0.04223 109 2S 0.00000 0.04752 0.00000 0.00000 0.11954 110 2PX 0.00000 -0.01446 0.00000 0.00000 0.32132 111 2PY 0.00000 -0.22554 0.00000 0.00000 -0.12647 112 2PZ -0.05592 0.00000 0.09431 0.07295 0.00000 113 3S 0.00000 -0.46708 0.00000 0.00000 -0.13275 114 3PX 0.00000 -0.15530 0.00000 0.00000 0.25539 115 3PY 0.00000 0.04458 0.00000 0.00000 -0.15604 116 3PZ -0.05935 0.00000 -0.07256 0.05819 0.00000 117 4XX 0.00000 -0.00297 0.00000 0.00000 -0.14066 118 4YY 0.00000 -0.00240 0.00000 0.00000 0.03021 119 4ZZ 0.00000 0.03778 0.00000 0.00000 0.04898 120 4XY 0.00000 0.01123 0.00000 0.00000 0.08578 121 4XZ -0.02348 0.00000 0.00387 0.01238 0.00000 122 4YZ 0.02064 0.00000 0.01173 -0.02569 0.00000 123 10 H 1S 0.00000 -0.34791 0.00000 0.00000 0.00584 124 2S 0.00000 -0.02878 0.00000 0.00000 -0.08588 125 11 H 1S 0.00000 -0.28107 0.00000 0.00000 0.12108 126 2S 0.00000 0.07829 0.00000 0.00000 -0.15447 127 12 H 1S 0.00000 -0.07535 0.00000 0.00000 -0.00288 128 2S 0.00000 0.03155 0.00000 0.00000 0.15793 129 13 H 1S 0.00000 -0.01518 0.00000 0.00000 -0.02756 130 2S 0.00000 -0.04674 0.00000 0.00000 -0.09311 131 14 H 1S 0.00000 0.04428 0.00000 0.00000 -0.11045 132 2S 0.00000 0.10582 0.00000 0.00000 0.27790 61 62 63 64 65 V V V V V Eigenvalues -- 0.75898 0.80463 0.81376 0.81974 0.82438 1 1 C 1S 0.00000 0.00349 -0.01531 -0.00023 0.01649 2 2S 0.00000 -0.09940 0.09909 -0.02300 0.03831 3 2PX 0.00000 0.20027 -0.20826 0.07420 0.44527 4 2PY 0.00000 0.00444 -0.04847 0.04645 0.46994 5 2PZ -0.27845 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.39727 -0.70388 -0.22125 -2.81625 7 3PX 0.00000 -0.74399 0.68605 -0.19284 -2.61683 8 3PY 0.00000 -0.55680 -0.04251 -0.43526 -2.58813 9 3PZ 0.92086 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.02889 0.01493 0.04965 -0.04604 11 4YY 0.00000 -0.01788 -0.01425 -0.06434 -0.03527 12 4ZZ 0.00000 0.00559 0.01662 0.00300 0.01241 13 4XY 0.00000 0.01279 -0.02002 -0.01022 0.01648 14 4XZ 0.01225 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00480 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00400 0.01957 0.03211 -0.01910 17 2S 0.00000 -0.17137 0.07585 -0.11435 0.04691 18 2PX 0.00000 0.06551 -0.02915 -0.10857 0.12100 19 2PY 0.00000 -0.13061 0.19483 0.47944 -0.67489 20 2PZ 0.30899 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 1.03836 0.10567 -0.20854 2.51945 22 3PX 0.00000 -0.11495 0.08730 0.31098 -0.72619 23 3PY 0.00000 0.87223 -0.18829 -1.69025 3.68999 24 3PZ -0.88237 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00098 -0.03443 -0.03735 0.06508 26 4YY 0.00000 0.01849 0.08927 0.04943 0.02011 27 4ZZ 0.00000 -0.01625 -0.02815 -0.03396 -0.00595 28 4XY 0.00000 -0.01033 0.01397 -0.05532 0.00153 29 4XZ -0.00277 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.01202 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00734 0.01110 -0.01676 0.00793 32 2S 0.00000 -0.04970 0.12153 -0.02738 0.01794 33 2PX 0.00000 -0.17902 -0.30194 0.27483 -0.46371 34 2PY 0.00000 0.09303 0.16393 -0.09566 0.15205 35 2PZ -0.25379 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.87740 -1.77870 0.50441 -2.40998 37 3PX 0.00000 1.03769 1.60482 -1.19763 2.82921 38 3PY 0.00000 -0.36000 -1.21710 0.26453 -0.82282 39 3PZ 0.86819 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00115 0.03554 0.00210 -0.04334 41 4YY 0.00000 -0.03197 -0.06071 0.00285 -0.03367 42 4ZZ 0.00000 0.00239 0.00509 0.01058 0.01527 43 4XY 0.00000 -0.01051 0.04838 0.03719 -0.03184 44 4XZ -0.01330 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00146 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.01252 -0.03203 -0.00452 0.00900 47 2S 0.00000 0.36153 -0.00500 -0.06548 -0.13725 48 2PX 0.00000 0.24165 0.52097 0.09698 0.10171 49 2PY 0.00000 0.36484 0.55643 0.03651 0.10225 50 2PZ 0.37736 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -1.23744 2.47046 0.43143 2.58305 52 3PX 0.00000 -0.24283 -2.55383 -0.51537 -1.43962 53 3PY 0.00000 -1.32108 -2.73841 -0.12113 -1.25937 54 3PZ -1.21419 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.01211 0.00690 0.03225 0.03076 56 4YY 0.00000 0.04620 0.02304 -0.05266 0.04610 57 4ZZ 0.00000 0.02522 0.02515 0.00827 -0.03837 58 4XY 0.00000 0.00558 -0.08451 -0.02087 0.02601 59 4XZ -0.01138 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.01306 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.01221 -0.01137 0.00330 -0.01090 62 2S 0.00000 0.40217 -0.27622 0.17240 -0.03688 63 2PX 0.00000 -0.32821 0.16155 0.03792 0.11405 64 2PY 0.00000 0.05599 -0.38272 -0.21502 -0.24106 65 2PZ -0.79312 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -1.79609 -0.03936 -1.07198 -1.66387 67 3PX 0.00000 2.28119 -1.59867 -0.40430 -0.97771 68 3PY 0.00000 -0.26898 3.22459 1.99193 2.23478 69 3PZ 1.85857 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.03687 -0.05940 -0.00249 -0.02402 71 4YY 0.00000 -0.00167 -0.02784 -0.01667 -0.05647 72 4ZZ 0.00000 0.00791 0.02026 0.01478 0.02736 73 4XY 0.00000 0.04231 0.02200 -0.02947 -0.01748 74 4XZ 0.00220 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.02218 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.01140 0.00002 -0.03338 -0.01130 77 2S 0.00000 0.03731 -0.20726 0.16915 -0.01588 78 2PX 0.00000 -0.01599 -0.06117 -0.69246 -0.50257 79 2PY 0.00000 0.01949 0.00987 0.19881 0.15855 80 2PZ 0.42792 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 1.58325 0.95810 0.60531 2.17011 82 3PX 0.00000 0.34645 0.75331 2.52480 2.86547 83 3PY 0.00000 0.23325 -0.60410 -0.69077 -1.24020 84 3PZ -1.29550 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.04772 -0.00664 -0.03916 0.00105 86 4YY 0.00000 0.03804 -0.02455 0.04457 0.05851 87 4ZZ 0.00000 -0.03343 0.00326 0.04117 -0.00565 88 4XY 0.00000 0.02545 0.01771 0.07178 -0.02094 89 4XZ 0.01850 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00669 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.05299 -0.00923 -0.42130 -0.14686 92 2S 0.00000 -0.24233 0.41422 1.86847 1.54897 93 8 C 1S 0.00000 -0.01043 -0.02345 0.02010 0.00283 94 2S 0.00000 0.48895 0.14350 0.44515 -0.12954 95 2PX 0.00000 0.46705 0.08912 -0.13074 -0.11761 96 2PY 0.00000 0.57765 -0.20990 -0.07178 -0.15028 97 2PZ -0.04089 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.06566 -2.73793 -1.44594 -0.76209 99 3PX 0.00000 -2.05807 0.70760 0.01881 0.45310 100 3PY 0.00000 -2.09852 1.57658 0.72125 0.77797 101 3PZ -0.39479 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.04056 -0.09336 0.10546 0.02030 103 4YY 0.00000 0.04576 -0.05067 0.01019 -0.05294 104 4ZZ 0.00000 0.03840 0.05979 -0.01615 -0.00359 105 4XY 0.00000 -0.09838 0.08912 -0.02438 0.01715 106 4XZ -0.01410 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00826 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00000 0.01563 -0.01545 0.00323 -0.00487 109 2S 0.00000 -0.07524 0.16488 -0.23014 0.00327 110 2PX 0.00000 0.15972 -0.29037 0.25298 0.06567 111 2PY 0.00000 -0.03542 0.10213 -0.02749 -0.01153 112 2PZ 0.04882 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.55810 0.44813 0.40009 0.18899 114 3PX 0.00000 -0.28644 0.66101 -0.42153 -0.02441 115 3PY 0.00000 0.46697 -0.45970 0.04572 -0.06704 116 3PZ 0.03703 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 -0.00956 0.09600 -0.09021 -0.01909 118 4YY 0.00000 -0.09638 0.09694 -0.07471 0.01112 119 4ZZ 0.00000 0.00762 0.02685 -0.10075 -0.00598 120 4XY 0.00000 0.05948 -0.04198 0.00359 -0.01519 121 4XZ -0.00937 0.00000 0.00000 0.00000 0.00000 122 4YZ -0.01638 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 -0.34998 -0.06357 0.12311 0.13236 124 2S 0.00000 2.18518 -0.50046 -0.17710 -0.55223 125 11 H 1S 0.00000 -0.13164 -0.39134 -0.07242 0.10021 126 2S 0.00000 0.79780 2.23732 0.28959 0.53118 127 12 H 1S 0.00000 0.11209 0.13345 -0.17314 0.11692 128 2S 0.00000 -0.62521 -0.89663 0.80481 -1.36543 129 13 H 1S 0.00000 0.02559 0.22573 0.34362 -0.23176 130 2S 0.00000 0.26012 -0.46247 -1.36401 1.92616 131 14 H 1S 0.00000 -0.01641 -0.11974 0.01482 0.21744 132 2S 0.00000 -0.46042 0.54114 -0.20477 -1.79702 66 67 68 69 70 V V V V V Eigenvalues -- 0.83929 0.86877 0.88564 0.92517 0.93151 1 1 C 1S -0.03448 0.00244 0.01153 -0.00010 -0.01475 2 2S 0.17853 -0.22523 -0.29873 -0.10564 -0.78944 3 2PX -0.43487 0.24774 0.21923 0.46024 -0.09851 4 2PY -0.39946 -0.02292 0.32325 -0.26472 0.24351 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.51787 0.66485 0.53236 0.28271 3.17132 7 3PX 1.36174 -1.15295 0.03707 -2.50869 1.23939 8 3PY 1.40810 0.94523 -0.96303 2.28113 -1.47931 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03188 -0.03320 0.02030 -0.06836 -0.03588 11 4YY 0.01843 0.03098 -0.02052 0.06433 -0.07592 12 4ZZ 0.04691 -0.01997 -0.04216 -0.01171 0.00476 13 4XY -0.10625 0.04588 0.09758 0.01884 -0.06347 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 -0.00203 -0.00363 0.01212 -0.01106 -0.00849 17 2S -0.06063 -0.00471 -0.48222 -0.68750 -0.43426 18 2PX -0.03131 0.19030 -0.13599 0.28361 -0.59019 19 2PY -0.03676 -0.02874 0.50788 0.21595 -0.06455 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.30190 0.37842 0.57412 2.87962 1.93657 22 3PX 0.53420 -1.22991 0.33840 -2.08293 4.09452 23 3PY 0.16814 -0.05518 -0.94114 -0.61052 0.81367 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.01671 0.02336 -0.10569 0.00319 -0.03363 26 4YY 0.00493 -0.03048 0.09746 -0.09709 -0.03060 27 4ZZ 0.00333 0.00817 -0.05791 -0.00192 0.00413 28 4XY 0.06335 -0.00820 -0.05029 -0.02572 0.10376 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 0.03167 -0.00627 0.01074 -0.01212 0.00589 32 2S -0.29101 0.17151 -0.25541 -0.75375 0.33574 33 2PX -0.60872 0.16595 -0.33352 -0.20805 -0.21806 34 2PY 0.10523 0.05467 0.18303 -0.02109 -0.60866 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.16017 -0.16156 0.39492 2.90823 -1.30178 37 3PX 1.99357 -0.22511 0.37945 0.47040 1.55852 38 3PY -0.11489 -0.63451 -0.69696 0.15398 4.22384 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.06515 -0.05052 0.07830 -0.09457 -0.01250 41 4YY -0.06564 0.04045 -0.07065 -0.01438 0.05569 42 4ZZ -0.04755 0.02585 -0.04282 -0.00099 -0.00107 43 4XY -0.05580 0.06322 -0.05154 0.02142 -0.08512 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 -0.00121 -0.02248 -0.00272 -0.00248 0.00643 47 2S -0.21392 0.06431 0.07764 -0.19437 0.62583 48 2PX 0.02871 0.38828 -0.21917 0.18300 0.29092 49 2PY -0.06815 0.20729 0.02575 -0.29745 -0.21215 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.71911 0.01765 -0.40692 0.72809 -2.24928 52 3PX -0.49830 -1.03648 1.06454 -1.25329 -2.26920 53 3PY -0.06556 -0.79814 -0.36691 1.22731 1.87031 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.01142 -0.04571 -0.02234 0.02979 0.09346 56 4YY 0.01803 -0.00725 0.03427 -0.05259 0.00259 57 4ZZ -0.02192 0.04705 -0.01034 -0.00480 -0.00724 58 4XY 0.04539 -0.09394 0.00603 0.00126 0.04386 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 0.00211 -0.00207 -0.00624 0.00762 0.00631 62 2S 0.15148 0.12600 -0.06547 0.55207 0.35643 63 2PX -0.03769 -0.08988 -0.05367 0.13487 0.01994 64 2PY 0.03208 -0.03855 0.13081 -0.06458 -0.04580 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.55901 -0.73960 0.58421 -2.35455 -1.72414 67 3PX 0.02024 0.40348 0.68449 -0.75756 -1.12929 68 3PY -0.31990 0.34838 -1.70777 0.39151 0.14449 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00717 -0.02576 0.05569 -0.02622 -0.01565 71 4YY 0.02103 0.02110 -0.08195 0.11110 0.06164 72 4ZZ 0.00080 0.00764 0.00219 -0.01002 -0.00263 73 4XY 0.02050 0.01836 0.03579 -0.03057 -0.02273 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 0.00372 0.02193 -0.00230 0.00569 -0.00245 77 2S 0.26084 -0.12286 -0.03938 0.48001 -0.34645 78 2PX -0.00902 0.31614 0.24059 -0.10234 0.02571 79 2PY -0.04198 -0.21187 0.10474 -0.34882 -0.13464 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.20776 -0.05309 0.25685 -2.38135 0.91097 82 3PX -0.58126 -0.66560 -0.83019 0.77413 -0.15880 83 3PY 0.67179 1.40903 -0.67881 2.11140 -0.07647 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00275 0.10711 -0.01318 0.10832 -0.02551 86 4YY -0.00031 -0.07251 0.02017 -0.04204 -0.03275 87 4ZZ 0.01795 -0.04458 -0.01553 -0.00920 0.00472 88 4XY 0.05026 -0.02460 -0.02705 -0.00317 0.01475 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 H 1S -0.01797 0.33656 0.09055 0.06502 0.03524 92 2S -0.16482 -1.11797 -0.42837 0.20040 -0.22028 93 8 C 1S 0.02443 0.04134 -0.00649 -0.00636 0.00376 94 2S 0.00088 -0.08346 -0.73196 0.18231 0.04821 95 2PX -0.25849 -0.20681 -0.05556 0.01637 -0.06394 96 2PY -0.06678 -0.21028 0.04417 -0.13196 -0.10128 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.72904 0.57990 2.53499 -0.59666 0.00417 99 3PX 0.24551 0.05739 -0.12948 0.54433 0.50474 100 3PY 0.08557 0.54662 -1.03672 0.66368 0.47844 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.09797 0.14416 0.00343 -0.07762 -0.00089 103 4YY 0.01432 0.02661 -0.06568 0.08789 0.03470 104 4ZZ -0.05155 -0.09646 -0.01621 -0.00462 -0.02044 105 4XY -0.03370 0.04713 -0.00899 0.01879 0.00455 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00597 0.00029 0.00323 -0.00421 -0.00371 109 2S -0.22721 -0.26644 0.11335 -0.05061 -0.07910 110 2PX 0.26220 0.27707 0.07870 -0.18401 -0.04793 111 2PY -0.06146 -0.10117 -0.06979 0.21467 -0.04078 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.20110 0.20005 -0.55292 0.39771 0.29335 114 3PX -0.52736 -0.46909 -0.12876 0.33112 0.04126 115 3PY 0.16612 0.17625 0.28048 -0.46538 -0.07161 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.11215 -0.16817 -0.01849 0.03318 -0.01997 118 4YY -0.07001 -0.05352 0.01399 0.01835 -0.01120 119 4ZZ -0.08034 -0.09098 0.08853 -0.03886 -0.04148 120 4XY 0.00342 -0.00913 -0.00055 0.01729 0.00405 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.21276 0.58635 0.17143 -0.14320 -0.05718 124 2S -0.46710 -1.05440 -0.13233 -0.32816 -0.50110 125 11 H 1S 0.03661 -0.39195 0.07020 0.02443 -0.00319 126 2S -0.00614 1.34779 -0.27463 -0.10928 0.50353 127 12 H 1S 0.41286 -0.14758 0.30961 0.02289 0.01367 128 2S -1.67326 0.35684 -0.89206 -0.60789 0.05923 129 13 H 1S -0.04250 -0.08515 0.42077 0.01171 -0.03533 130 2S 0.05253 0.18928 -1.32674 -0.46736 -0.23108 131 14 H 1S -0.43924 0.09249 0.30793 0.09194 -0.02240 132 2S 1.62355 -0.41751 -0.93173 -0.33591 -0.40946 71 72 73 74 75 V V V V V Eigenvalues -- 0.96744 0.98219 0.99540 1.04857 1.08084 1 1 C 1S 0.00296 -0.02386 0.00000 0.02390 0.00236 2 2S -0.01727 -0.81892 0.00000 0.61064 0.20694 3 2PX -0.06236 0.14244 0.00000 0.04084 0.20748 4 2PY -0.34359 -0.09952 0.00000 -0.19707 0.00558 5 2PZ 0.00000 0.00000 -0.01966 0.00000 0.00000 6 3S -0.36309 2.90245 0.00000 -2.42208 0.13644 7 3PX -0.58388 -1.57367 0.00000 -1.16839 -1.22673 8 3PY 1.10515 1.84093 0.00000 1.72298 0.56598 9 3PZ 0.00000 0.00000 0.09314 0.00000 0.00000 10 4XX -0.04667 -0.08197 0.00000 0.01291 -0.02107 11 4YY 0.02165 -0.04515 0.00000 0.06443 0.04874 12 4ZZ 0.02069 0.01401 0.00000 0.00673 -0.00828 13 4XY -0.01125 -0.04898 0.00000 0.04691 -0.02839 14 4XZ 0.00000 0.00000 0.01776 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00476 0.00000 0.00000 16 2 C 1S -0.00817 0.00274 0.00000 -0.02018 -0.03300 17 2S -0.43475 0.14378 0.00000 -0.52217 -0.80018 18 2PX 0.06726 0.00012 0.00000 0.16830 -0.12549 19 2PY -0.17026 0.05962 0.00000 0.11827 0.18021 20 2PZ 0.00000 0.00000 0.01267 0.00000 0.00000 21 3S 1.26893 -0.50038 0.00000 2.43151 3.98296 22 3PX -0.64393 -1.34341 0.00000 -1.96966 0.92435 23 3PY 0.28035 -0.42777 0.00000 -0.55653 -0.42591 24 3PZ 0.00000 0.00000 -0.03542 0.00000 0.00000 25 4XX -0.00747 -0.00761 0.00000 0.02168 0.02954 26 4YY -0.05436 0.02606 0.00000 -0.09470 -0.12683 27 4ZZ 0.00955 -0.00326 0.00000 0.00738 -0.00249 28 4XY 0.01252 0.01377 0.00000 -0.00396 0.05840 29 4XZ 0.00000 0.00000 -0.01443 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00941 0.00000 0.00000 31 3 C 1S 0.01134 0.01759 0.00000 -0.01117 0.02843 32 2S 0.29010 0.68378 0.00000 -0.22829 0.85851 33 2PX 0.21343 -0.04468 0.00000 -0.11575 -0.03141 34 2PY -0.13894 0.28047 0.00000 -0.00888 -0.05651 35 2PZ 0.00000 0.00000 0.03355 0.00000 0.00000 36 3S -1.37392 -2.27841 0.00000 1.34001 -2.84927 37 3PX -0.34056 -0.66594 0.00000 0.39248 0.25227 38 3PY -0.31398 -2.68657 0.00000 -0.33534 1.31745 39 3PZ 0.00000 0.00000 -0.06505 0.00000 0.00000 40 4XX 0.00789 0.11935 0.00000 -0.06329 0.08885 41 4YY 0.02008 0.00025 0.00000 0.02443 0.03000 42 4ZZ 0.01068 -0.02555 0.00000 0.00276 -0.00861 43 4XY -0.02156 -0.00428 0.00000 0.01091 -0.04880 44 4XZ 0.00000 0.00000 -0.01330 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01167 0.00000 0.00000 46 4 C 1S 0.01082 -0.00030 0.00000 0.02432 0.00181 47 2S 0.73743 -0.15889 0.00000 0.91897 -0.28794 48 2PX 0.01907 -0.44503 0.00000 -0.12215 0.04794 49 2PY 0.25092 0.15410 0.00000 0.13168 0.05865 50 2PZ 0.00000 0.00000 -0.08076 0.00000 0.00000 51 3S -1.70545 0.07944 0.00000 -2.21555 -0.60479 52 3PX 0.71366 3.14369 0.00000 0.24965 0.16677 53 3PY -1.29965 -2.49486 0.00000 -0.61628 -0.18119 54 3PZ 0.00000 0.00000 0.05835 0.00000 0.00000 55 4XX 0.04479 -0.08341 0.00000 0.07537 -0.09092 56 4YY 0.07713 0.07489 0.00000 0.07666 0.01990 57 4ZZ -0.00749 -0.02269 0.00000 -0.01920 0.02747 58 4XY -0.01267 0.02708 0.00000 0.04818 0.03733 59 4XZ 0.00000 0.00000 -0.00819 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.02116 0.00000 0.00000 61 5 C 1S 0.01482 -0.00494 0.00000 -0.01498 -0.03792 62 2S 0.23302 -0.08166 0.00000 -0.43324 -0.96146 63 2PX -0.18181 -0.56637 0.00000 -0.13139 0.04768 64 2PY 0.10292 -0.16944 0.00000 -0.07086 0.10492 65 2PZ 0.00000 0.00000 -0.06614 0.00000 0.00000 66 3S -0.50408 0.58851 0.00000 0.80425 2.74358 67 3PX 1.26464 4.29373 0.00000 0.59345 0.26848 68 3PY -0.32609 1.31872 0.00000 0.40729 -0.20890 69 3PZ 0.00000 0.00000 0.32123 0.00000 0.00000 70 4XX 0.09613 -0.00269 0.00000 -0.00744 -0.07469 71 4YY -0.05144 0.00300 0.00000 -0.06278 -0.06559 72 4ZZ -0.02082 -0.00052 0.00000 0.01669 0.03670 73 4XY 0.00851 -0.08165 0.00000 -0.06258 0.04027 74 4XZ 0.00000 0.00000 -0.02465 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.03580 0.00000 0.00000 76 6 C 1S 0.00639 -0.00642 0.00000 -0.00775 0.02600 77 2S 0.68732 -0.29788 0.00000 -0.48639 0.77514 78 2PX -0.24448 -0.17393 0.00000 -0.10509 -0.06720 79 2PY 0.03540 -0.39144 0.00000 -0.23557 0.11393 80 2PZ 0.00000 0.00000 0.07223 0.00000 0.00000 81 3S -1.46355 0.95842 0.00000 0.24686 -2.74594 82 3PX 0.72800 1.49331 0.00000 0.55921 0.36996 83 3PY 0.51387 3.73507 0.00000 1.07334 0.00683 84 3PZ 0.00000 0.00000 -0.22794 0.00000 0.00000 85 4XX 0.06131 0.01953 0.00000 -0.07294 0.05806 86 4YY 0.04808 -0.07948 0.00000 -0.03540 0.03458 87 4ZZ 0.00239 0.01963 0.00000 0.03441 0.00297 88 4XY 0.03574 0.07062 0.00000 -0.02452 -0.06905 89 4XZ 0.00000 0.00000 0.03912 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00906 0.00000 0.00000 91 7 H 1S -0.05420 0.15840 0.00000 0.01003 0.16750 92 2S 0.73582 -0.04169 0.00000 0.06919 0.59263 93 8 C 1S -0.02187 -0.00269 0.00000 0.00493 0.01316 94 2S -1.11691 0.31854 0.00000 0.12572 0.39449 95 2PX -0.22125 -0.21315 0.00000 -0.14949 0.16170 96 2PY 0.09377 -0.13851 0.00000 -0.00199 0.05271 97 2PZ 0.00000 0.00000 0.12245 0.00000 0.00000 98 3S 2.55754 -0.88866 0.00000 -0.42586 -1.29449 99 3PX 0.44679 -0.02743 0.00000 0.74551 -0.94413 100 3PY -0.52295 0.64757 0.00000 0.16241 -0.05689 101 3PZ 0.00000 0.00000 -0.66803 0.00000 0.00000 102 4XX -0.11412 -0.05190 0.00000 0.04565 0.04375 103 4YY -0.07968 0.03523 0.00000 -0.06970 -0.01491 104 4ZZ 0.01934 0.01664 0.00000 0.01685 0.01731 105 4XY -0.00671 0.00637 0.00000 -0.00735 0.04594 106 4XZ 0.00000 0.00000 0.01417 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.03900 0.00000 0.00000 108 9 O 1S 0.00257 0.00212 0.00000 -0.00743 0.00800 109 2S 0.17706 0.07067 0.00000 0.04693 0.07812 110 2PX 0.03364 -0.01011 0.00000 0.01309 -0.07639 111 2PY 0.21384 0.11263 0.00000 -0.44587 -0.05469 112 2PZ 0.00000 0.00000 -0.93434 0.00000 0.00000 113 3S -0.48246 -0.04337 0.00000 0.35662 -0.34984 114 3PX -0.02288 -0.07823 0.00000 -0.03458 0.13671 115 3PY -0.22644 -0.33004 0.00000 0.49667 0.20065 116 3PZ 0.00000 0.00000 1.28424 0.00000 0.00000 117 4XX 0.05240 0.09643 0.00000 0.01834 0.01430 118 4YY 0.01769 0.01126 0.00000 0.02066 0.05504 119 4ZZ 0.12035 -0.02981 0.00000 -0.05454 0.02196 120 4XY 0.01176 -0.00599 0.00000 -0.03406 -0.02351 121 4XZ 0.00000 0.00000 -0.03686 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00405 0.00000 0.00000 123 10 H 1S 0.07421 -0.19478 0.00000 -0.27941 0.21812 124 2S -0.63553 0.10737 0.00000 -0.13340 0.60718 125 11 H 1S -0.11021 -0.04986 0.00000 0.15533 0.11089 126 2S 0.68433 -0.55604 0.00000 0.41172 -0.07264 127 12 H 1S -0.06102 0.10803 0.00000 -0.20307 0.25424 128 2S 0.44021 0.06326 0.00000 -0.31487 0.42943 129 13 H 1S -0.04527 0.03048 0.00000 -0.16616 -0.40658 130 2S 0.10844 -0.03667 0.00000 -0.31763 -0.70978 131 14 H 1S -0.09412 -0.04160 0.00000 0.23849 -0.10346 132 2S 0.39315 -0.33055 0.00000 0.46679 -0.19758 76 77 78 79 80 V V V V V Eigenvalues -- 1.11813 1.13983 1.16457 1.23852 1.24684 1 1 C 1S 0.00127 0.00560 0.01738 0.00000 -0.00367 2 2S 0.33544 0.05119 0.61549 0.00000 -0.31000 3 2PX 0.20693 -0.12026 -0.15629 0.00000 -0.17756 4 2PY 0.28049 0.02219 0.00216 0.00000 -0.09849 5 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 6 3S 0.90293 -0.73788 -2.37455 0.00000 -1.42740 7 3PX -0.16936 -0.33545 1.90782 0.00000 0.44959 8 3PY -0.84000 0.41398 0.49001 0.00000 -0.80788 9 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 10 4XX 0.03569 0.07303 0.06076 0.00000 -0.07570 11 4YY 0.05022 -0.06564 0.03432 0.00000 -0.01876 12 4ZZ -0.04511 -0.00304 -0.00945 0.00000 0.05812 13 4XY -0.04259 0.02355 0.11664 0.00000 0.03721 14 4XZ 0.00000 0.00000 0.00000 -0.21765 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.24371 0.00000 16 2 C 1S -0.00048 0.00930 -0.01550 0.00000 -0.01380 17 2S 0.11763 0.50586 -0.68430 0.00000 -0.19485 18 2PX 0.00920 -0.07068 0.04290 0.00000 0.04922 19 2PY 0.16052 0.32705 -0.15376 0.00000 -0.15554 20 2PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 21 3S 0.32189 0.20820 0.58577 0.00000 0.60568 22 3PX 1.16745 -0.45336 -0.06642 0.00000 -0.31131 23 3PY -0.30470 -1.12686 -0.55789 0.00000 2.12613 24 3PZ 0.00000 0.00000 0.00000 -0.00665 0.00000 25 4XX 0.04524 0.08443 -0.05167 0.00000 -0.06813 26 4YY -0.02137 0.01893 -0.06565 0.00000 0.02337 27 4ZZ -0.01565 -0.05117 0.03112 0.00000 0.04488 28 4XY -0.01702 0.02998 0.01152 0.00000 -0.00220 29 4XZ 0.00000 0.00000 0.00000 0.32279 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.07583 0.00000 31 3 C 1S -0.00338 -0.01126 0.00573 0.00000 -0.00158 32 2S -0.19421 -0.09656 0.43598 0.00000 -0.14481 33 2PX 0.15950 -0.35652 -0.14343 0.00000 -0.02132 34 2PY -0.06849 0.09402 -0.00885 0.00000 -0.06667 35 2PZ 0.00000 0.00000 0.00000 0.00172 0.00000 36 3S -0.50703 2.68595 -0.19631 0.00000 -0.80393 37 3PX -0.00638 1.55364 -0.60838 0.00000 1.45280 38 3PY 1.15138 0.46111 0.18010 0.00000 -0.37717 39 3PZ 0.00000 0.00000 0.00000 0.00575 0.00000 40 4XX 0.01377 -0.05881 0.02895 0.00000 -0.10060 41 4YY -0.06468 0.08755 0.05381 0.00000 0.01463 42 4ZZ 0.02478 -0.04487 -0.02482 0.00000 0.05244 43 4XY 0.01132 0.06775 -0.04565 0.00000 -0.01809 44 4XZ 0.00000 0.00000 0.00000 -0.10802 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.31762 0.00000 46 4 C 1S -0.00106 0.01140 0.00228 0.00000 0.00348 47 2S -0.00014 0.34680 -0.03055 0.00000 0.45245 48 2PX 0.21633 0.03055 -0.06746 0.00000 -0.13071 49 2PY 0.33179 -0.07768 -0.11077 0.00000 -0.26893 50 2PZ 0.00000 0.00000 0.00000 -0.00316 0.00000 51 3S -1.06932 -1.54404 -0.22870 0.00000 0.72123 52 3PX -1.25068 -1.01762 1.12722 0.00000 -0.85575 53 3PY -1.00209 1.42194 0.95930 0.00000 -0.56914 54 3PZ 0.00000 0.00000 0.00000 -0.01544 0.00000 55 4XX 0.00284 -0.02719 -0.04282 0.00000 0.00878 56 4YY -0.01967 0.06057 0.00656 0.00000 0.03850 57 4ZZ 0.02811 -0.00683 0.00354 0.00000 0.00052 58 4XY 0.07858 0.01459 -0.04396 0.00000 0.00550 59 4XZ 0.00000 0.00000 0.00000 -0.24673 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.24316 0.00000 61 5 C 1S -0.00669 0.00540 -0.01345 0.00000 -0.04921 62 2S -0.30692 -0.18192 0.05784 0.00000 -1.09436 63 2PX -0.00420 -0.19187 -0.03867 0.00000 0.11681 64 2PY 0.14003 0.43929 -0.16149 0.00000 -0.42624 65 2PZ 0.00000 0.00000 0.00000 -0.01171 0.00000 66 3S 0.91857 -1.12732 2.41637 0.00000 4.92843 67 3PX -0.23479 0.20421 -0.33188 0.00000 -2.17215 68 3PY -0.24448 -1.73115 -0.45652 0.00000 3.53381 69 3PZ 0.00000 0.00000 0.00000 0.03516 0.00000 70 4XX -0.06027 -0.05685 0.03472 0.00000 -0.04682 71 4YY 0.01532 -0.00648 0.01765 0.00000 -0.06140 72 4ZZ 0.01212 0.03308 -0.02516 0.00000 0.02586 73 4XY 0.01691 -0.03528 0.00397 0.00000 0.03120 74 4XZ 0.00000 0.00000 0.00000 0.34870 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.05014 0.00000 76 6 C 1S 0.00214 -0.00699 -0.00942 0.00000 0.01542 77 2S -0.07178 -0.32902 -0.57738 0.00000 0.45217 78 2PX 0.29162 -0.30927 0.01023 0.00000 0.18973 79 2PY -0.07278 0.30227 0.18549 0.00000 0.00282 80 2PZ 0.00000 0.00000 0.00000 -0.00390 0.00000 81 3S 0.36491 -0.22371 0.92729 0.00000 -0.63588 82 3PX -1.25104 1.10922 -1.76745 0.00000 -0.03630 83 3PY 0.58711 -0.57310 -1.34205 0.00000 -2.17887 84 3PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 85 4XX -0.03430 0.02558 -0.04342 0.00000 0.08858 86 4YY 0.03058 -0.06201 -0.04123 0.00000 -0.02229 87 4ZZ -0.01954 0.01752 0.00998 0.00000 -0.01121 88 4XY -0.02158 -0.04731 0.01739 0.00000 -0.02853 89 4XZ 0.00000 0.00000 0.00000 -0.09360 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.31573 0.00000 91 7 H 1S -0.11013 0.34782 -0.27254 0.00000 0.36901 92 2S -0.89215 0.41779 -0.83590 0.00000 0.10461 93 8 C 1S 0.00275 -0.00362 0.00620 0.00000 0.04366 94 2S -0.01945 -0.17369 0.24337 0.00000 0.55186 95 2PX -0.27834 0.11577 0.07384 0.00000 0.10813 96 2PY -0.22473 -0.07616 -0.15416 0.00000 0.08393 97 2PZ 0.00000 0.00000 0.00000 0.02178 0.00000 98 3S 0.62163 1.64254 -0.44897 0.00000 -4.26160 99 3PX 1.18945 -0.53743 -0.13550 0.00000 -0.35699 100 3PY 1.30407 -0.46024 0.84669 0.00000 2.45595 101 3PZ 0.00000 0.00000 0.00000 -0.05913 0.00000 102 4XX -0.04713 -0.05166 -0.00861 0.00000 0.06182 103 4YY 0.01262 0.07924 0.05301 0.00000 -0.05214 104 4ZZ 0.01606 -0.00252 -0.01451 0.00000 0.00187 105 4XY -0.14600 -0.01576 -0.03377 0.00000 0.01220 106 4XZ 0.00000 0.00000 0.00000 0.06738 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.03318 0.00000 108 9 O 1S 0.00517 0.00628 0.00039 0.00000 0.00635 109 2S 0.17250 0.02966 -0.04484 0.00000 0.13881 110 2PX 0.30145 0.05966 0.18291 0.00000 0.24736 111 2PY 0.31598 0.24202 0.35611 0.00000 0.25225 112 2PZ 0.00000 0.00000 0.00000 -0.03915 0.00000 113 3S -0.18557 -0.51836 -0.05202 0.00000 -0.19130 114 3PX -0.70648 -0.13174 -0.33682 0.00000 -0.42008 115 3PY -0.72775 -0.27363 -0.65825 0.00000 -0.61396 116 3PZ 0.00000 0.00000 0.00000 0.08461 0.00000 117 4XX 0.12066 -0.00107 0.01400 0.00000 0.09611 118 4YY -0.00973 -0.04874 -0.05394 0.00000 0.06313 119 4ZZ 0.00564 0.09299 -0.00362 0.00000 -0.05201 120 4XY 0.03221 0.04018 0.04049 0.00000 0.01681 121 4XZ 0.00000 0.00000 0.00000 -0.01088 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.02178 0.00000 123 10 H 1S -0.31375 0.14719 -0.01844 0.00000 0.03203 124 2S -0.82991 -0.00952 -0.12451 0.00000 -0.02713 125 11 H 1S 0.36749 0.07596 -0.38052 0.00000 0.26025 126 2S 0.87510 0.13152 -0.51049 0.00000 0.36078 127 12 H 1S 0.10412 -0.51335 0.24700 0.00000 -0.30080 128 2S 0.18400 -0.83155 0.24493 0.00000 -0.47304 129 13 H 1S -0.13681 -0.21770 -0.25355 0.00000 0.50616 130 2S -0.25982 -0.41052 -0.31337 0.00000 0.75447 131 14 H 1S -0.20703 0.01083 0.63536 0.00000 0.00703 132 2S -0.39098 0.08836 0.91131 0.00000 0.04661 81 82 83 84 85 V V V V V Eigenvalues -- 1.30654 1.31730 1.41906 1.42545 1.43983 1 1 C 1S 0.00000 0.00958 0.00000 -0.03287 0.01759 2 2S 0.00000 0.37269 0.00000 -0.71588 0.38113 3 2PX 0.00000 0.04368 0.00000 -0.09198 0.23777 4 2PY 0.00000 0.09486 0.00000 -0.26785 -0.13335 5 2PZ -0.00759 0.00000 -0.09500 0.00000 0.00000 6 3S 0.00000 -0.73693 0.00000 2.38678 -2.23136 7 3PX 0.00000 -0.71762 0.00000 2.56212 -1.20923 8 3PY 0.00000 -0.14920 0.00000 2.34578 -1.36359 9 3PZ 0.01095 0.00000 -0.03894 0.00000 0.00000 10 4XX 0.00000 0.02821 0.00000 -0.01311 0.08090 11 4YY 0.00000 -0.03247 0.00000 -0.06272 -0.10621 12 4ZZ 0.00000 0.01988 0.00000 0.05438 0.03859 13 4XY 0.00000 -0.02890 0.00000 0.04725 -0.03136 14 4XZ -0.13104 0.00000 0.23336 0.00000 0.00000 15 4YZ -0.02503 0.00000 0.38500 0.00000 0.00000 16 2 C 1S 0.00000 -0.00461 0.00000 0.02372 0.01576 17 2S 0.00000 -0.08669 0.00000 0.52394 0.35930 18 2PX 0.00000 0.06728 0.00000 0.12572 -0.24075 19 2PY 0.00000 -0.02150 0.00000 0.21456 0.06896 20 2PZ 0.00926 0.00000 -0.05604 0.00000 0.00000 21 3S 0.00000 0.38386 0.00000 -1.97664 -1.45102 22 3PX 0.00000 -0.60749 0.00000 0.62032 0.39048 23 3PY 0.00000 0.38215 0.00000 -2.70572 -1.83242 24 3PZ 0.05542 0.00000 0.07929 0.00000 0.00000 25 4XX 0.00000 0.01090 0.00000 0.01669 0.05440 26 4YY 0.00000 -0.02711 0.00000 -0.01075 -0.07235 27 4ZZ 0.00000 0.01608 0.00000 0.01201 0.03419 28 4XY 0.00000 -0.05983 0.00000 0.08376 -0.07738 29 4XZ 0.04653 0.00000 -0.09024 0.00000 0.00000 30 4YZ -0.12089 0.00000 0.36241 0.00000 0.00000 31 3 C 1S 0.00000 -0.00710 0.00000 0.00687 -0.03699 32 2S 0.00000 -0.38494 0.00000 0.15174 -0.82425 33 2PX 0.00000 0.09854 0.00000 -0.12013 0.23258 34 2PY 0.00000 -0.08400 0.00000 -0.27341 -0.16369 35 2PZ -0.00050 0.00000 -0.09797 0.00000 0.00000 36 3S 0.00000 0.14741 0.00000 -1.05520 2.73083 37 3PX 0.00000 -0.28222 0.00000 0.76922 -3.57105 38 3PY 0.00000 -0.27508 0.00000 -0.19288 1.20941 39 3PZ -0.01419 0.00000 -0.02508 0.00000 0.00000 40 4XX 0.00000 -0.03779 0.00000 0.02934 -0.02742 41 4YY 0.00000 0.00463 0.00000 -0.05683 -0.06971 42 4ZZ 0.00000 0.01270 0.00000 0.03015 0.07412 43 4XY 0.00000 -0.05715 0.00000 0.09436 -0.04538 44 4XZ 0.11556 0.00000 -0.37502 0.00000 0.00000 45 4YZ -0.00367 0.00000 0.27533 0.00000 0.00000 46 4 C 1S 0.00000 0.03979 0.00000 -0.03998 0.02097 47 2S 0.00000 0.43092 0.00000 -0.75378 0.43333 48 2PX 0.00000 0.15521 0.00000 0.06726 -0.25471 49 2PY 0.00000 -0.12228 0.00000 0.22199 0.03694 50 2PZ 0.05010 0.00000 -0.03222 0.00000 0.00000 51 3S 0.00000 -5.64587 0.00000 4.06639 -2.13071 52 3PX 0.00000 1.80382 0.00000 -3.23844 1.19263 53 3PY 0.00000 -2.22123 0.00000 -2.72251 0.29041 54 3PZ 0.02270 0.00000 -0.00083 0.00000 0.00000 55 4XX 0.00000 -0.06465 0.00000 0.02313 0.03900 56 4YY 0.00000 0.08799 0.00000 -0.07877 -0.03821 57 4ZZ 0.00000 -0.00058 0.00000 0.04576 0.02301 58 4XY 0.00000 0.11875 0.00000 0.04473 -0.00994 59 4XZ 0.25653 0.00000 -0.02275 0.00000 0.00000 60 4YZ 0.10112 0.00000 -0.32308 0.00000 0.00000 61 5 C 1S 0.00000 -0.01103 0.00000 0.02312 0.00699 62 2S 0.00000 -0.12057 0.00000 0.40955 0.13641 63 2PX 0.00000 -0.68345 0.00000 -0.01010 0.13897 64 2PY 0.00000 -0.17889 0.00000 -0.41204 -0.35488 65 2PZ 0.00761 0.00000 0.07365 0.00000 0.00000 66 3S 0.00000 0.70606 0.00000 -2.15327 -0.50826 67 3PX 0.00000 7.72592 0.00000 -1.80793 0.65252 68 3PY 0.00000 2.33709 0.00000 4.34609 4.53757 69 3PZ 0.02916 0.00000 -0.11746 0.00000 0.00000 70 4XX 0.00000 -0.01068 0.00000 0.00572 0.01846 71 4YY 0.00000 -0.00691 0.00000 0.02261 -0.02582 72 4ZZ 0.00000 0.02099 0.00000 -0.01431 0.01901 73 4XY 0.00000 0.03651 0.00000 0.04454 -0.03067 74 4XZ -0.10551 0.00000 -0.00745 0.00000 0.00000 75 4YZ 0.51594 0.00000 0.12511 0.00000 0.00000 76 6 C 1S 0.00000 -0.03762 0.00000 0.00540 -0.04508 77 2S 0.00000 -0.35697 0.00000 0.13301 -0.82931 78 2PX 0.00000 0.14354 0.00000 0.13493 -0.16010 79 2PY 0.00000 0.06710 0.00000 0.23005 0.14725 80 2PZ 0.06696 0.00000 -0.02676 0.00000 0.00000 81 3S 0.00000 5.82247 0.00000 -0.52154 4.93022 82 3PX 0.00000 0.95771 0.00000 -0.10539 4.31955 83 3PY 0.00000 2.64756 0.00000 -0.36182 -1.41126 84 3PZ -0.01932 0.00000 0.01405 0.00000 0.00000 85 4XX 0.00000 -0.06391 0.00000 0.05082 0.02928 86 4YY 0.00000 0.02628 0.00000 -0.04930 -0.09781 87 4ZZ 0.00000 0.02124 0.00000 0.01523 0.05975 88 4XY 0.00000 0.14323 0.00000 0.06058 0.01055 89 4XZ -0.26999 0.00000 0.12083 0.00000 0.00000 90 4YZ -0.04689 0.00000 -0.27660 0.00000 0.00000 91 7 H 1S 0.00000 -0.37296 0.00000 0.00952 0.69057 92 2S 0.00000 -0.42427 0.00000 0.07751 1.21217 93 8 C 1S 0.00000 0.00553 0.00000 0.01254 0.02185 94 2S 0.00000 0.32886 0.00000 -0.16141 0.08221 95 2PX 0.00000 -0.13164 0.00000 -0.06018 0.02422 96 2PY 0.00000 0.01890 0.00000 0.25271 0.18535 97 2PZ -0.00409 0.00000 -0.03090 0.00000 0.00000 98 3S 0.00000 -1.38416 0.00000 -2.21405 -2.73235 99 3PX 0.00000 -2.81961 0.00000 0.19588 -1.03588 100 3PY 0.00000 -0.18953 0.00000 0.88217 1.12684 101 3PZ -0.15072 0.00000 0.08541 0.00000 0.00000 102 4XX 0.00000 0.02827 0.00000 0.03593 0.03580 103 4YY 0.00000 -0.00988 0.00000 -0.05686 -0.03867 104 4ZZ 0.00000 -0.00190 0.00000 0.00272 0.00534 105 4XY 0.00000 0.08596 0.00000 0.02126 0.04204 106 4XZ 0.04730 0.00000 0.07868 0.00000 0.00000 107 4YZ -0.48869 0.00000 -0.16984 0.00000 0.00000 108 9 O 1S 0.00000 0.02250 0.00000 0.00163 0.00852 109 2S 0.00000 -0.04877 0.00000 0.04255 0.06250 110 2PX 0.00000 -0.31977 0.00000 0.02375 0.01644 111 2PY 0.00000 0.13404 0.00000 -0.01899 0.10942 112 2PZ 0.01366 0.00000 0.04732 0.00000 0.00000 113 3S 0.00000 -1.02718 0.00000 0.13085 -0.41622 114 3PX 0.00000 0.29248 0.00000 -0.00081 -0.07342 115 3PY 0.00000 0.04094 0.00000 0.00119 -0.19522 116 3PZ 0.13927 0.00000 -0.02078 0.00000 0.00000 117 4XX 0.00000 -0.00753 0.00000 0.01872 0.03738 118 4YY 0.00000 -0.01873 0.00000 0.09902 -0.00047 119 4ZZ 0.00000 0.08649 0.00000 -0.07627 0.03254 120 4XY 0.00000 -0.04587 0.00000 -0.00568 0.00423 121 4XZ -0.18181 0.00000 -0.09393 0.00000 0.00000 122 4YZ -0.06926 0.00000 -0.00731 0.00000 0.00000 123 10 H 1S 0.00000 0.64401 0.00000 -0.02872 0.18317 124 2S 0.00000 0.89897 0.00000 -0.08727 0.21337 125 11 H 1S 0.00000 0.43984 0.00000 0.63481 -0.09888 126 2S 0.00000 0.48242 0.00000 1.21945 -0.18070 127 12 H 1S 0.00000 -0.03134 0.00000 -0.07127 0.65042 128 2S 0.00000 -0.03540 0.00000 -0.17358 1.15546 129 13 H 1S 0.00000 0.09284 0.00000 -0.46944 -0.30009 130 2S 0.00000 0.16163 0.00000 -0.84736 -0.55520 131 14 H 1S 0.00000 -0.01781 0.00000 0.61558 -0.21211 132 2S 0.00000 -0.05045 0.00000 1.08163 -0.43296 86 87 88 89 90 V V V V V Eigenvalues -- 1.45422 1.47768 1.49306 1.53731 1.59135 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00634 2 2S 0.00000 0.00000 0.00000 0.00000 0.02511 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.02441 4 2PY 0.00000 0.00000 0.00000 0.00000 0.06659 5 2PZ -0.05606 -0.00719 -0.13088 0.03045 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.06540 7 3PX 0.00000 0.00000 0.00000 0.00000 0.35169 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.13415 9 3PZ -0.09846 0.05347 0.03943 0.00725 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.03326 11 4YY 0.00000 0.00000 0.00000 0.00000 0.05584 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.09402 13 4XY 0.00000 0.00000 0.00000 0.00000 0.03698 14 4XZ 0.27325 0.31868 0.33112 -0.05429 0.00000 15 4YZ -0.09446 -0.19416 0.35897 0.02480 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00016 17 2S 0.00000 0.00000 0.00000 0.00000 0.01240 18 2PX 0.00000 0.00000 0.00000 0.00000 0.01069 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02000 20 2PZ 0.00085 -0.16337 0.00061 0.01250 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 -0.53816 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00274 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.16843 24 3PZ -0.00950 -0.03942 0.00439 -0.01272 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00070 26 4YY 0.00000 0.00000 0.00000 0.00000 0.06720 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.09042 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00519 29 4XZ -0.41328 -0.10373 -0.17095 0.12931 0.00000 30 4YZ -0.09880 0.54457 -0.03144 -0.02727 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00114 32 2S 0.00000 0.00000 0.00000 0.00000 -0.01151 33 2PX 0.00000 0.00000 0.00000 0.00000 0.05140 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 35 2PZ 0.07185 -0.00967 0.12324 -0.00877 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 -0.77191 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.25566 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.66186 39 3PZ 0.10378 0.04692 -0.04253 -0.01174 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.09126 41 4YY 0.00000 0.00000 0.00000 0.00000 -0.01629 42 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.09181 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00587 44 4XZ 0.24512 -0.21081 0.43006 0.02141 0.00000 45 4YZ 0.14408 -0.32686 -0.15891 -0.07092 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00203 47 2S 0.00000 0.00000 0.00000 0.00000 0.11941 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.07085 49 2PY 0.00000 0.00000 0.00000 0.00000 0.19619 50 2PZ -0.07450 0.07953 0.09466 0.06632 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.48941 52 3PX 0.00000 0.00000 0.00000 0.00000 0.52186 53 3PY 0.00000 0.00000 0.00000 0.00000 -1.27406 54 3PZ -0.11140 0.04265 -0.05105 -0.04910 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.12814 56 4YY 0.00000 0.00000 0.00000 0.00000 0.01555 57 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.15743 58 4XY 0.00000 0.00000 0.00000 0.00000 0.06046 59 4XZ -0.29786 0.01532 0.23910 0.17078 0.00000 60 4YZ 0.00359 0.33419 0.33593 0.02576 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.02507 62 2S 0.00000 0.00000 0.00000 0.00000 -0.60588 63 2PX 0.00000 0.00000 0.00000 0.00000 0.03451 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.06262 65 2PZ -0.02292 0.00827 0.00931 -0.04474 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 2.52850 67 3PX 0.00000 0.00000 0.00000 0.00000 -1.10698 68 3PY 0.00000 0.00000 0.00000 0.00000 0.30586 69 3PZ 0.04475 -0.16994 -0.01632 0.07980 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.03268 71 4YY 0.00000 0.00000 0.00000 0.00000 0.04179 72 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.11137 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.08367 74 4XZ 0.42683 -0.04255 -0.04860 -0.13954 0.00000 75 4YZ 0.09101 0.09498 -0.00913 -0.06784 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00184 77 2S 0.00000 0.00000 0.00000 0.00000 0.09210 78 2PX 0.00000 0.00000 0.00000 0.00000 0.04985 79 2PY 0.00000 0.00000 0.00000 0.00000 0.07932 80 2PZ 0.08173 0.06737 -0.10003 -0.07789 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 -0.87543 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.66800 83 3PY 0.00000 0.00000 0.00000 0.00000 -0.63558 84 3PZ 0.09948 0.04118 0.05560 0.03299 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.08439 86 4YY 0.00000 0.00000 0.00000 0.00000 -0.04216 87 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.08295 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.02466 89 4XZ -0.27960 -0.10767 0.36282 0.23109 0.00000 90 4YZ -0.06949 0.30192 -0.23400 0.07759 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.01381 92 2S 0.00000 0.00000 0.00000 0.00000 -0.17643 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.02148 94 2S 0.00000 0.00000 0.00000 0.00000 -0.22317 95 2PX 0.00000 0.00000 0.00000 0.00000 -0.03737 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00896 97 2PZ 0.06725 0.00990 -0.02745 0.18235 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 -3.08735 99 3PX 0.00000 0.00000 0.00000 0.00000 2.90698 100 3PY 0.00000 0.00000 0.00000 0.00000 -0.19530 101 3PZ -0.08539 0.02568 0.02866 -0.14028 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 -0.14648 103 4YY 0.00000 0.00000 0.00000 0.00000 0.21801 104 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.10455 105 4XY 0.00000 0.00000 0.00000 0.00000 0.13400 106 4XZ 0.26010 0.01954 -0.09769 0.62523 0.00000 107 4YZ 0.05524 -0.04456 -0.02310 0.14912 0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09536 109 2S 0.00000 0.00000 0.00000 0.00000 -1.60069 110 2PX 0.00000 0.00000 0.00000 0.00000 -0.14247 111 2PY 0.00000 0.00000 0.00000 0.00000 0.05315 112 2PZ 0.02347 0.00844 -0.01367 0.10214 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 5.49680 114 3PX 0.00000 0.00000 0.00000 0.00000 1.46503 115 3PY 0.00000 0.00000 0.00000 0.00000 -0.79924 116 3PZ 0.07602 -0.00019 -0.02135 0.09686 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 -0.37996 118 4YY 0.00000 0.00000 0.00000 0.00000 -0.18651 119 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.54441 120 4XY 0.00000 0.00000 0.00000 0.00000 0.28797 121 4XZ -0.10348 -0.02570 0.04276 -0.31635 0.00000 122 4YZ 0.11475 0.00626 -0.05460 0.38029 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.21739 124 2S 0.00000 0.00000 0.00000 0.00000 -0.41376 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.05016 126 2S 0.00000 0.00000 0.00000 0.00000 0.04633 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00724 128 2S 0.00000 0.00000 0.00000 0.00000 0.04264 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.04406 130 2S 0.00000 0.00000 0.00000 0.00000 -0.06546 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02524 132 2S 0.00000 0.00000 0.00000 0.00000 0.00498 91 92 93 94 95 V V V V V Eigenvalues -- 1.71647 1.75535 1.75655 1.79740 1.84745 1 1 C 1S 0.00392 0.00000 0.00821 -0.00391 0.03042 2 2S -0.00409 0.00000 0.32158 -0.03414 0.73456 3 2PX 0.06804 0.00000 0.02206 0.14237 0.11241 4 2PY -0.04115 0.00000 0.06632 -0.16867 0.06217 5 2PZ 0.00000 -0.02049 0.00000 0.00000 0.00000 6 3S 0.50903 0.00000 -1.23626 -0.18266 -3.75987 7 3PX 0.30381 0.00000 -0.48788 -0.37640 -2.14645 8 3PY 0.52280 0.00000 -0.57615 0.07160 -1.75087 9 3PZ 0.00000 0.05739 0.00000 0.00000 0.00000 10 4XX -0.20852 0.00000 -0.07443 -0.22742 -0.11039 11 4YY 0.01702 0.00000 -0.05752 0.31880 0.06410 12 4ZZ 0.25406 0.00000 0.17555 -0.14018 0.07191 13 4XY -0.01868 0.00000 0.11580 -0.01991 0.18339 14 4XZ 0.00000 -0.02772 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.09798 0.00000 0.00000 0.00000 16 2 C 1S 0.01097 0.00000 -0.00598 -0.00398 -0.02261 17 2S 0.13428 0.00000 0.06758 -0.07979 -0.27097 18 2PX -0.03901 0.00000 -0.03478 -0.21576 -0.10728 19 2PY 0.02370 0.00000 0.03928 -0.07269 -0.04177 20 2PZ 0.00000 0.00152 0.00000 0.00000 0.00000 21 3S -0.46470 0.00000 0.73793 -0.07203 3.49766 22 3PX 0.07019 0.00000 -0.15361 0.17776 -0.42683 23 3PY -0.06415 0.00000 0.64270 -0.13963 2.14886 24 3PZ 0.00000 0.01089 0.00000 0.00000 0.00000 25 4XX -0.12153 0.00000 -0.14904 -0.02715 -0.21690 26 4YY -0.06060 0.00000 -0.00375 0.13224 0.18624 27 4ZZ 0.24883 0.00000 0.20191 -0.15648 0.12635 28 4XY 0.10958 0.00000 -0.00228 0.31872 0.03466 29 4XZ 0.00000 -0.02214 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.09368 0.00000 0.00000 0.00000 31 3 C 1S 0.01150 0.00000 0.00602 -0.01112 0.02442 32 2S 0.15411 0.00000 0.31088 -0.30122 0.42856 33 2PX -0.02727 0.00000 -0.03928 0.13783 0.00630 34 2PY 0.05817 0.00000 0.12016 0.12351 0.05635 35 2PZ 0.00000 -0.02170 0.00000 0.00000 0.00000 36 3S -0.34256 0.00000 -1.01315 0.58188 -3.18554 37 3PX 0.01599 0.00000 0.53007 -0.61023 1.83214 38 3PY -0.18079 0.00000 -0.36958 -0.09471 -0.72414 39 3PZ 0.00000 0.06356 0.00000 0.00000 0.00000 40 4XX -0.03961 0.00000 0.03833 0.17902 0.13723 41 4YY -0.13254 0.00000 -0.16206 -0.07993 -0.19796 42 4ZZ 0.23916 0.00000 0.17353 -0.14955 0.06802 43 4XY 0.09392 0.00000 -0.03594 0.28698 0.01044 44 4XZ 0.00000 -0.00777 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.09634 0.00000 0.00000 0.00000 46 4 C 1S 0.00759 0.00000 -0.00443 0.00246 -0.01234 47 2S 0.08452 0.00000 0.08994 -0.01120 -0.10941 48 2PX -0.01772 0.00000 -0.01535 0.17014 0.07915 49 2PY -0.03316 0.00000 0.00797 -0.18774 -0.11661 50 2PZ 0.00000 0.03566 0.00000 0.00000 0.00000 51 3S 0.67179 0.00000 0.41581 -1.32511 1.60509 52 3PX -0.35154 0.00000 -0.02266 0.30841 -0.75161 53 3PY -0.05852 0.00000 -0.32815 -0.14072 -1.31790 54 3PZ 0.00000 -0.25411 0.00000 0.00000 0.00000 55 4XX 0.00669 0.00000 0.03117 0.31291 0.07742 56 4YY -0.20402 0.00000 -0.08019 -0.17062 -0.10199 57 4ZZ 0.26517 0.00000 0.13498 -0.19271 0.09525 58 4XY -0.06143 0.00000 0.26381 -0.08285 0.07140 59 4XZ 0.00000 0.29796 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.02013 0.00000 0.00000 0.00000 61 5 C 1S -0.00057 0.00000 0.02239 -0.00492 0.01628 62 2S 0.13472 0.00000 0.03769 -0.22626 0.65504 63 2PX -0.00672 0.00000 0.00847 -0.31545 -0.25640 64 2PY 0.07143 0.00000 -0.29138 -0.19818 0.12669 65 2PZ 0.00000 0.00155 0.00000 0.00000 0.00000 66 3S 0.45933 0.00000 -1.22008 0.45585 -3.36878 67 3PX -1.32236 0.00000 0.74886 2.01888 1.50689 68 3PY -0.45903 0.00000 0.83156 1.44705 1.35793 69 3PZ 0.00000 0.55543 0.00000 0.00000 0.00000 70 4XX -0.00283 0.00000 -0.32859 0.19869 -0.04714 71 4YY -0.25696 0.00000 0.34328 -0.04925 -0.07891 72 4ZZ 0.36674 0.00000 0.01403 -0.18962 0.09486 73 4XY -0.08215 0.00000 -0.21322 -0.25884 -0.10858 74 4XZ 0.00000 -0.05970 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.28432 0.00000 0.00000 0.00000 76 6 C 1S 0.01920 0.00000 -0.00844 -0.01489 -0.02901 77 2S 0.22577 0.00000 0.09945 -0.23035 -0.31232 78 2PX 0.11271 0.00000 0.03596 0.02236 -0.00462 79 2PY -0.03524 0.00000 0.11865 0.24136 0.09234 80 2PZ 0.00000 0.02746 0.00000 0.00000 0.00000 81 3S -1.77107 0.00000 1.47666 1.85198 4.33146 82 3PX -0.69583 0.00000 0.56235 0.72417 2.07150 83 3PY -0.08567 0.00000 -0.13738 0.10126 -0.18683 84 3PZ 0.00000 -0.24081 0.00000 0.00000 0.00000 85 4XX -0.24291 0.00000 0.15486 -0.13020 0.02959 86 4YY 0.01260 0.00000 -0.17488 0.21622 -0.15276 87 4ZZ 0.28842 0.00000 0.11803 -0.13065 0.18951 88 4XY -0.06914 0.00000 -0.16884 -0.22488 -0.14140 89 4XZ 0.00000 -0.28932 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.10752 0.00000 0.00000 0.00000 91 7 H 1S 0.16058 0.00000 -0.23335 -0.00987 0.02353 92 2S -0.08189 0.00000 0.19555 0.06324 0.34013 93 8 C 1S 0.00507 0.00000 0.01339 0.01080 -0.01229 94 2S 0.15957 0.00000 -0.29663 0.13818 -0.20148 95 2PX 0.04088 0.00000 -0.08078 0.03783 0.04795 96 2PY -0.21778 0.00000 0.17038 0.02340 0.18620 97 2PZ 0.00000 -0.05848 0.00000 0.00000 0.00000 98 3S -1.61418 0.00000 0.62008 -0.45007 0.88508 99 3PX 1.78229 0.00000 -1.00585 -1.44241 -0.61099 100 3PY 0.03425 0.00000 -0.69685 0.38857 0.07771 101 3PZ 0.00000 -0.30897 0.00000 0.00000 0.00000 102 4XX -0.14523 0.00000 -0.22988 0.00670 0.24998 103 4YY -0.15378 0.00000 0.28449 0.06918 -0.04129 104 4ZZ 0.37054 0.00000 -0.08114 -0.11272 -0.16338 105 4XY 0.01546 0.00000 -0.18233 0.05143 0.30123 106 4XZ 0.00000 -0.07730 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.32454 0.00000 0.00000 0.00000 108 9 O 1S -0.04673 0.00000 0.01811 0.01585 0.01500 109 2S -0.78575 0.00000 0.33979 0.34992 0.19258 110 2PX 0.01429 0.00000 -0.02110 0.03451 0.06352 111 2PY 0.02718 0.00000 -0.19769 -0.01053 0.16902 112 2PZ 0.00000 -0.08821 0.00000 0.00000 0.00000 113 3S 2.92158 0.00000 -1.18368 -1.35444 -0.93197 114 3PX 0.72086 0.00000 -0.17076 -0.30095 -0.30957 115 3PY -0.47160 0.00000 0.49256 0.11948 -0.10650 116 3PZ 0.00000 0.13770 0.00000 0.00000 0.00000 117 4XX -0.27043 0.00000 0.28503 0.16235 -0.16100 118 4YY -0.41474 0.00000 -0.12000 -0.15591 0.57066 119 4ZZ 0.20512 0.00000 0.05761 0.17830 -0.27864 120 4XY -0.02517 0.00000 0.21370 0.00230 -0.14552 121 4XZ 0.00000 0.47214 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.58484 0.00000 0.00000 0.00000 123 10 H 1S -0.03288 0.00000 0.37994 0.14930 -0.38686 124 2S -0.31464 0.00000 0.28323 0.30304 0.14801 125 11 H 1S 0.16018 0.00000 -0.21026 0.02549 0.08882 126 2S 0.04540 0.00000 0.12476 0.07459 0.37101 127 12 H 1S 0.07481 0.00000 -0.08965 0.05875 -0.22637 128 2S 0.05794 0.00000 -0.10717 0.11329 -0.40667 129 13 H 1S 0.08763 0.00000 0.06502 -0.02880 0.01574 130 2S 0.06678 0.00000 0.18744 -0.08443 0.52581 131 14 H 1S 0.15479 0.00000 -0.09352 -0.02033 -0.34791 132 2S 0.19630 0.00000 -0.12440 -0.07595 -0.61510 96 97 98 99 100 V V V V V Eigenvalues -- 1.88271 1.90352 1.95782 1.97880 2.00609 1 1 C 1S 0.06900 0.01762 0.00757 0.00000 0.00347 2 2S 0.97030 0.33792 0.12456 0.00000 -0.27408 3 2PX 0.01506 0.03819 0.17279 0.00000 -0.20455 4 2PY 0.10248 -0.20713 0.03512 0.00000 -0.05656 5 2PZ 0.00000 0.00000 0.00000 -0.01806 0.00000 6 3S -9.71241 -4.56087 -0.51810 0.00000 0.56725 7 3PX -4.00506 -2.28999 0.20053 0.00000 0.32378 8 3PY -4.18513 -1.77248 0.40470 0.00000 0.17195 9 3PZ 0.00000 0.00000 0.00000 0.02018 0.00000 10 4XX -0.04012 0.11027 -0.17713 0.00000 0.17766 11 4YY -0.07333 0.03795 -0.11345 0.00000 -0.19135 12 4ZZ -0.02643 -0.23464 0.26277 0.00000 -0.03574 13 4XY -0.25655 0.26332 -0.44841 0.00000 0.14745 14 4XZ 0.00000 0.00000 0.00000 -0.14385 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.05992 0.00000 16 2 C 1S -0.05678 -0.04767 0.00455 0.00000 0.00418 17 2S -1.10255 -0.53151 0.07986 0.00000 0.15363 18 2PX 0.02883 0.09422 0.20658 0.00000 0.03566 19 2PY -0.03708 -0.09606 0.07553 0.00000 0.07866 20 2PZ 0.00000 0.00000 0.00000 0.01362 0.00000 21 3S 8.99477 5.27596 -0.55221 0.00000 -0.54568 22 3PX -1.27168 -0.57664 -0.55396 0.00000 -0.25696 23 3PY 5.98702 2.60115 -0.37301 0.00000 -0.34354 24 3PZ 0.00000 0.00000 0.00000 0.08312 0.00000 25 4XX 0.18506 -0.17954 0.00953 0.00000 0.15864 26 4YY -0.27172 0.47539 -0.05946 0.00000 -0.23219 27 4ZZ 0.17192 -0.21777 0.04195 0.00000 0.07582 28 4XY 0.08552 -0.21185 0.07121 0.00000 -0.36773 29 4XZ 0.00000 0.00000 0.00000 -0.04128 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.23729 0.00000 31 3 C 1S 0.06958 0.02090 -0.01053 0.00000 -0.00609 32 2S 1.02988 0.49285 -0.19197 0.00000 0.19881 33 2PX -0.08899 0.01934 0.17248 0.00000 -0.18958 34 2PY 0.07738 -0.18438 0.08647 0.00000 -0.05050 35 2PZ 0.00000 0.00000 0.00000 -0.02402 0.00000 36 3S -9.75601 -4.75217 1.17624 0.00000 -0.29755 37 3PX 5.56331 3.37790 -0.24509 0.00000 -0.10552 38 3PY -2.05172 -0.67306 -0.28833 0.00000 -0.12965 39 3PZ 0.00000 0.00000 0.00000 0.04004 0.00000 40 4XX -0.25033 0.31591 0.38259 0.00000 -0.27455 41 4YY 0.12957 -0.12673 -0.14509 0.00000 0.22496 42 4ZZ -0.01488 -0.25816 -0.20042 0.00000 0.09945 43 4XY 0.14494 -0.25411 -0.24352 0.00000 -0.14357 44 4XZ 0.00000 0.00000 0.00000 0.06643 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.16056 0.00000 46 4 C 1S -0.06181 -0.04844 -0.00580 0.00000 -0.00096 47 2S -1.12314 -0.58414 -0.08252 0.00000 -0.41582 48 2PX -0.00177 0.07085 0.17057 0.00000 0.22443 49 2PY 0.13448 -0.01837 0.01258 0.00000 0.19751 50 2PZ 0.00000 0.00000 0.00000 0.00396 0.00000 51 3S 9.80014 6.31243 0.25211 0.00000 -0.01174 52 3PX -4.38929 -3.31642 0.14922 0.00000 0.03127 53 3PY -4.39806 -2.17634 0.58657 0.00000 -0.79470 54 3PZ 0.00000 0.00000 0.00000 -0.31159 0.00000 55 4XX 0.03008 -0.02931 0.15175 0.00000 0.17998 56 4YY 0.01135 0.09756 0.12961 0.00000 -0.01499 57 4ZZ 0.07132 -0.02617 -0.25297 0.00000 -0.27272 58 4XY -0.06848 0.14242 0.44248 0.00000 0.10768 59 4XZ 0.00000 0.00000 0.00000 0.49774 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.05543 0.00000 61 5 C 1S 0.06295 0.01890 -0.00690 0.00000 -0.01540 62 2S 0.68054 0.51489 -0.08327 0.00000 -0.17859 63 2PX 0.07393 0.20759 0.21220 0.00000 -0.12554 64 2PY -0.15352 -0.26943 0.06406 0.00000 -0.08373 65 2PZ 0.00000 0.00000 0.00000 0.07415 0.00000 66 3S -8.46993 -4.46797 0.71163 0.00000 1.04483 67 3PX -1.80673 -2.55940 -0.62499 0.00000 0.79768 68 3PY 6.23986 4.84218 -0.31364 0.00000 0.85277 69 3PZ 0.00000 0.00000 0.00000 0.56828 0.00000 70 4XX 0.00820 0.04723 -0.00703 0.00000 0.15230 71 4YY 0.06832 -0.07113 0.05068 0.00000 -0.02103 72 4ZZ -0.18630 -0.02023 -0.03592 0.00000 -0.10567 73 4XY -0.01112 0.06767 -0.04635 0.00000 -0.43974 74 4XZ 0.00000 0.00000 0.00000 0.07897 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.11908 0.00000 76 6 C 1S -0.05991 -0.03763 0.01005 0.00000 -0.00415 77 2S -1.08584 -0.49144 0.15227 0.00000 0.39553 78 2PX -0.04510 -0.04212 0.15668 0.00000 0.23046 79 2PY 0.08340 -0.15046 0.10673 0.00000 -0.03456 80 2PZ 0.00000 0.00000 0.00000 0.01787 0.00000 81 3S 9.23861 4.25004 -0.97783 0.00000 -0.03929 82 3PX 5.62297 3.28686 -0.19301 0.00000 -0.34520 83 3PY -2.45898 -1.35098 -0.54261 0.00000 0.27272 84 3PZ 0.00000 0.00000 0.00000 -0.27910 0.00000 85 4XX -0.00668 0.01649 -0.37927 0.00000 -0.07416 86 4YY 0.06369 0.06557 0.12997 0.00000 0.03315 87 4ZZ 0.05820 -0.05039 0.20642 0.00000 0.11597 88 4XY 0.06894 -0.05806 0.23981 0.00000 -0.16784 89 4XZ 0.00000 0.00000 0.00000 -0.37086 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.13571 0.00000 91 7 H 1S 0.48556 0.27729 0.44092 0.00000 -0.06325 92 2S 1.40267 0.91402 -0.05177 0.00000 -0.08509 93 8 C 1S -0.00020 0.01540 0.00051 0.00000 0.01094 94 2S -0.31449 0.16444 -0.01814 0.00000 0.02814 95 2PX -0.06135 -0.02687 0.04229 0.00000 0.07927 96 2PY 0.19092 -0.01655 0.06476 0.00000 0.10196 97 2PZ 0.00000 0.00000 0.00000 0.03563 0.00000 98 3S -1.97344 -3.05712 0.16475 0.00000 -0.74353 99 3PX 0.19864 0.63770 -0.15579 0.00000 0.03139 100 3PY 0.44122 1.24933 0.16267 0.00000 0.51489 101 3PZ 0.00000 0.00000 0.00000 -0.25604 0.00000 102 4XX -0.01393 0.00019 0.05644 0.00000 0.01260 103 4YY 0.04298 -0.11722 0.02057 0.00000 0.12466 104 4ZZ 0.00793 0.12452 -0.08741 0.00000 -0.16298 105 4XY -0.03287 -0.08900 0.04626 0.00000 0.35111 106 4XZ 0.00000 0.00000 0.00000 0.17084 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.52950 0.00000 108 9 O 1S -0.00474 -0.01311 0.00526 0.00000 -0.00709 109 2S -0.12288 -0.23182 0.06398 0.00000 0.09489 110 2PX -0.01267 -0.03183 0.02266 0.00000 0.14562 111 2PY -0.00358 0.01412 0.04678 0.00000 0.00847 112 2PZ 0.00000 0.00000 0.00000 -0.03787 0.00000 113 3S 0.47744 1.01577 -0.30463 0.00000 0.04910 114 3PX 0.12471 0.24014 -0.12798 0.00000 -0.06954 115 3PY -0.03500 -0.23895 -0.04678 0.00000 -0.15272 116 3PZ 0.00000 0.00000 0.00000 0.09629 0.00000 117 4XX -0.00200 -0.04407 -0.03050 0.00000 -0.08821 118 4YY -0.07039 -0.36500 0.03938 0.00000 -0.19065 119 4ZZ 0.01414 0.26866 0.02943 0.00000 0.31169 120 4XY 0.06335 -0.06618 -0.06724 0.00000 -0.19872 121 4XZ 0.00000 0.00000 0.00000 -0.20760 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.53952 0.00000 123 10 H 1S 0.03167 0.08327 -0.05448 0.00000 -0.30774 124 2S -0.01514 -0.28304 -0.02178 0.00000 0.01420 125 11 H 1S 0.47080 0.13898 -0.53497 0.00000 -0.09399 126 2S 1.37524 0.91437 -0.04580 0.00000 0.20737 127 12 H 1S -0.14317 -0.61051 -0.42409 0.00000 0.18012 128 2S -1.33275 -0.73206 0.07044 0.00000 0.02490 129 13 H 1S 0.70386 -0.31482 0.05976 0.00000 0.05739 130 2S 1.34189 0.59532 -0.06243 0.00000 -0.08058 131 14 H 1S -0.13430 -0.45270 0.54278 0.00000 -0.11306 132 2S -1.28576 -0.59599 0.05399 0.00000 0.08581 101 102 103 104 105 V V V V V Eigenvalues -- 2.03632 2.05231 2.13296 2.13544 2.14124 1 1 C 1S 0.00491 -0.00334 0.00000 -0.00514 0.04007 2 2S 0.06790 0.16658 0.00000 0.03788 0.60879 3 2PX -0.00212 0.11391 0.00000 -0.17598 0.18313 4 2PY 0.04045 0.08013 0.00000 0.25602 0.15200 5 2PZ 0.00000 0.00000 -0.03348 0.00000 0.00000 6 3S -0.08735 0.12087 0.00000 -0.20358 -0.85480 7 3PX -0.35642 0.36354 0.00000 -0.07829 -0.57158 8 3PY -0.04292 -0.15138 0.00000 0.05220 -0.45341 9 3PZ 0.00000 0.00000 -0.25034 0.00000 0.00000 10 4XX 0.35989 0.18985 0.00000 0.07332 -0.22386 11 4YY -0.33510 -0.25795 0.00000 -0.06182 -0.22848 12 4ZZ -0.01718 0.14285 0.00000 0.00421 0.59314 13 4XY -0.06017 -0.05190 0.00000 -0.06109 0.23215 14 4XZ 0.00000 0.00000 -0.21193 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.45521 0.00000 0.00000 16 2 C 1S -0.00607 0.01339 0.00000 -0.03433 0.01640 17 2S -0.51725 -0.09797 0.00000 -0.52086 0.21484 18 2PX 0.08635 0.05213 0.00000 -0.08370 -0.28052 19 2PY -0.29399 -0.13179 0.00000 -0.21683 0.01476 20 2PZ 0.00000 0.00000 -0.00412 0.00000 0.00000 21 3S 0.96007 -0.32864 0.00000 0.79142 -0.15174 22 3PX -0.29399 0.17103 0.00000 -0.15472 -0.06617 23 3PY 0.36901 -0.11009 0.00000 0.68855 -0.26280 24 3PZ 0.00000 0.00000 -0.03739 0.00000 0.00000 25 4XX -0.02104 -0.20502 0.00000 0.32579 -0.26738 26 4YY 0.24665 0.11195 0.00000 0.02433 0.09465 27 4ZZ -0.28222 0.04459 0.00000 -0.47558 0.23167 28 4XY -0.25391 0.01008 0.00000 0.20698 0.05928 29 4XZ 0.00000 0.00000 -0.28304 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.12993 0.00000 0.00000 31 3 C 1S -0.00695 0.00898 0.00000 -0.02915 -0.02025 32 2S 0.15338 0.25744 0.00000 -0.44473 -0.35045 33 2PX -0.12760 -0.11055 0.00000 0.22922 0.06122 34 2PY 0.05125 0.06127 0.00000 0.10195 -0.31142 35 2PZ 0.00000 0.00000 0.03945 0.00000 0.00000 36 3S 0.30211 -0.35002 0.00000 0.11648 0.45794 37 3PX 0.14789 0.08190 0.00000 -0.31617 -0.27187 38 3PY 0.15552 -0.35240 0.00000 0.07470 0.01948 39 3PZ 0.00000 0.00000 0.29234 0.00000 0.00000 40 4XX 0.12153 0.11263 0.00000 0.08609 0.05525 41 4YY -0.03952 -0.26882 0.00000 0.24027 0.21194 42 4ZZ -0.01626 0.21158 0.00000 -0.44468 -0.35814 43 4XY 0.20495 0.27018 0.00000 0.22795 0.04762 44 4XZ 0.00000 0.00000 -0.46644 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.30316 0.00000 0.00000 46 4 C 1S 0.01156 -0.00397 0.00000 -0.00619 -0.03433 47 2S 0.04269 0.30169 0.00000 0.09225 -0.48105 48 2PX 0.09303 -0.06548 0.00000 -0.28324 0.07637 49 2PY -0.16693 -0.14667 0.00000 0.20230 0.11048 50 2PZ 0.00000 0.00000 -0.04021 0.00000 0.00000 51 3S -1.23718 0.31130 0.00000 0.98067 1.08422 52 3PX 0.11085 -0.08572 0.00000 -0.52889 -0.63861 53 3PY 0.66322 0.00387 0.00000 -0.21908 -0.22152 54 3PZ 0.00000 0.00000 -0.26324 0.00000 0.00000 55 4XX 0.24021 0.21389 0.00000 -0.05450 0.00958 56 4YY -0.32212 -0.27296 0.00000 0.03914 0.29988 57 4ZZ 0.09472 0.09687 0.00000 0.04615 -0.39071 58 4XY -0.19177 -0.05499 0.00000 0.04068 -0.35244 59 4XZ 0.00000 0.00000 0.23119 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.45865 0.00000 0.00000 61 5 C 1S 0.03172 -0.02570 0.00000 0.01851 -0.00853 62 2S -0.01286 -0.71742 0.00000 0.23359 -0.20191 63 2PX -0.13234 0.07961 0.00000 0.03642 -0.10135 64 2PY 0.09545 0.23618 0.00000 -0.16819 0.02728 65 2PZ 0.00000 0.00000 -0.00854 0.00000 0.00000 66 3S -1.27252 1.88644 0.00000 0.00560 -0.18692 67 3PX 1.64422 -1.19461 0.00000 -1.39259 -0.81967 68 3PY -1.13228 -0.03064 0.00000 1.77170 -0.82650 69 3PZ 0.00000 0.00000 -0.02713 0.00000 0.00000 70 4XX 0.05731 -0.00473 0.00000 -0.45707 0.19283 71 4YY -0.26760 0.27093 0.00000 0.20566 -0.02852 72 4ZZ 0.12308 -0.33379 0.00000 0.33170 -0.21439 73 4XY -0.15189 0.09530 0.00000 -0.06842 0.14238 74 4XZ 0.00000 0.00000 0.32788 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.13922 0.00000 0.00000 76 6 C 1S 0.00685 -0.00390 0.00000 0.02061 0.02254 77 2S 0.37636 0.03650 0.00000 0.32365 0.22290 78 2PX 0.25819 -0.06989 0.00000 0.13899 -0.04178 79 2PY -0.09987 -0.18739 0.00000 0.07241 -0.31533 80 2PZ 0.00000 0.00000 0.04322 0.00000 0.00000 81 3S 0.14459 -0.94434 0.00000 -0.50178 -0.77731 82 3PX -0.01870 -0.21140 0.00000 -0.17114 -0.38039 83 3PY 0.83262 -0.24524 0.00000 0.03108 -0.13821 84 3PZ 0.00000 0.00000 0.29013 0.00000 0.00000 85 4XX -0.23848 0.25880 0.00000 0.20001 0.07512 86 4YY -0.01092 -0.11488 0.00000 -0.39862 -0.24718 87 4ZZ 0.34250 -0.16802 0.00000 0.26572 0.22404 88 4XY 0.33246 0.29606 0.00000 -0.07727 0.03029 89 4XZ 0.00000 0.00000 0.48407 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.26433 0.00000 0.00000 91 7 H 1S 0.29212 -0.03435 0.00000 -0.14443 -0.03015 92 2S -0.20567 0.11382 0.00000 0.03737 -0.04520 93 8 C 1S -0.00103 -0.00886 0.00000 0.02472 -0.00077 94 2S -0.05196 -0.01435 0.00000 0.03852 -0.04078 95 2PX 0.06739 -0.08009 0.00000 -0.00368 0.05583 96 2PY -0.14301 0.16542 0.00000 0.14511 -0.08025 97 2PZ 0.00000 0.00000 -0.02995 0.00000 0.00000 98 3S 1.72806 -0.80320 0.00000 -1.68653 0.49852 99 3PX -1.08091 0.85801 0.00000 0.74454 0.31080 100 3PY -0.96595 0.68254 0.00000 0.92920 -0.33481 101 3PZ 0.00000 0.00000 -0.00969 0.00000 0.00000 102 4XX -0.19594 0.26151 0.00000 -0.05716 -0.12961 103 4YY 0.13407 -0.00639 0.00000 0.03171 0.08420 104 4ZZ 0.12272 -0.34692 0.00000 0.03654 0.05940 105 4XY 0.01107 -0.02754 0.00000 0.10815 0.05346 106 4XZ 0.00000 0.00000 0.03865 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.01021 0.00000 0.00000 108 9 O 1S 0.01422 -0.00966 0.00000 -0.00606 -0.00287 109 2S 0.39358 -0.28694 0.00000 -0.07660 0.08728 110 2PX 0.09294 -0.14294 0.00000 0.07566 0.08779 111 2PY -0.12425 0.10161 0.00000 0.01097 -0.08397 112 2PZ 0.00000 0.00000 -0.00127 0.00000 0.00000 113 3S -1.29777 0.83992 0.00000 0.66782 0.06238 114 3PX -0.25543 0.17404 0.00000 0.07277 -0.00669 115 3PY 0.42606 -0.28631 0.00000 -0.25869 0.12534 116 3PZ 0.00000 0.00000 0.02082 0.00000 0.00000 117 4XX 0.26139 -0.22573 0.00000 -0.18145 0.09167 118 4YY 0.12941 -0.25840 0.00000 -0.03629 -0.08219 119 4ZZ -0.18130 0.29835 0.00000 0.21856 0.04018 120 4XY 0.25139 -0.30087 0.00000 -0.22769 0.05368 121 4XZ 0.00000 0.00000 0.08537 0.00000 0.00000 122 4YZ 0.00000 0.00000 -0.02240 0.00000 0.00000 123 10 H 1S 0.20349 -0.24463 0.00000 -0.14940 -0.02283 124 2S 0.35897 -0.33598 0.00000 -0.30432 -0.01331 125 11 H 1S 0.11834 0.06195 0.00000 0.02055 0.14861 126 2S -0.15967 0.05248 0.00000 0.15647 0.10783 127 12 H 1S -0.01573 0.05388 0.00000 0.03266 -0.04568 128 2S -0.02796 -0.05009 0.00000 0.12255 0.07905 129 13 H 1S -0.27381 -0.10185 0.00000 0.06248 -0.05998 130 2S 0.14371 -0.04205 0.00000 0.18912 -0.07015 131 14 H 1S -0.03669 0.09090 0.00000 0.05017 -0.01160 132 2S -0.08428 0.04645 0.00000 0.01049 -0.21898 106 107 108 109 110 V V V V V Eigenvalues -- 2.19910 2.27553 2.29313 2.31535 2.35011 1 1 C 1S 0.00000 0.00000 0.00000 0.00747 -0.01947 2 2S 0.00000 0.00000 0.00000 -0.05293 0.05342 3 2PX 0.00000 0.00000 0.00000 -0.04011 0.15255 4 2PY 0.00000 0.00000 0.00000 0.04521 0.00697 5 2PZ -0.03523 0.07819 0.05159 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.08050 0.77121 7 3PX 0.00000 0.00000 0.00000 0.10751 -0.21381 8 3PY 0.00000 0.00000 0.00000 0.65752 0.38592 9 3PZ -0.35036 -0.03939 0.13398 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.19719 0.03220 11 4YY 0.00000 0.00000 0.00000 0.16196 0.12276 12 4ZZ 0.00000 0.00000 0.00000 0.07581 -0.14399 13 4XY 0.00000 0.00000 0.00000 0.00118 -0.26148 14 4XZ -0.58009 0.13579 -0.24509 0.00000 0.00000 15 4YZ -0.12241 -0.12878 0.58014 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00672 0.00250 17 2S 0.00000 0.00000 0.00000 0.05863 0.01475 18 2PX 0.00000 0.00000 0.00000 -0.02528 0.20750 19 2PY 0.00000 0.00000 0.00000 0.05481 0.04638 20 2PZ 0.05511 0.02662 0.08696 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 -0.38570 -0.03501 22 3PX 0.00000 0.00000 0.00000 0.00798 0.06943 23 3PY 0.00000 0.00000 0.00000 -0.37462 -0.11528 24 3PZ 0.42509 0.14688 -0.01476 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.05218 -0.18221 26 4YY 0.00000 0.00000 0.00000 0.14197 0.19948 27 4ZZ 0.00000 0.00000 0.00000 -0.13328 0.00696 28 4XY 0.00000 0.00000 0.00000 -0.01302 0.16292 29 4XZ -0.28137 0.56755 -0.05049 0.00000 0.00000 30 4YZ 0.61605 0.33996 0.04148 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 -0.00309 0.02138 32 2S 0.00000 0.00000 0.00000 -0.11211 -0.08738 33 2PX 0.00000 0.00000 0.00000 0.03601 0.10433 34 2PY 0.00000 0.00000 0.00000 0.08386 -0.09590 35 2PZ 0.00447 -0.08231 0.06083 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 1.37973 -0.45549 37 3PX 0.00000 0.00000 0.00000 -0.59707 -0.11076 38 3PY 0.00000 0.00000 0.00000 0.53081 -0.21089 39 3PZ -0.26205 -0.20030 0.13470 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 -0.09700 0.06185 41 4YY 0.00000 0.00000 0.00000 0.16225 -0.24198 42 4ZZ 0.00000 0.00000 0.00000 -0.04295 0.16548 43 4XY 0.00000 0.00000 0.00000 -0.19822 -0.17841 44 4XZ 0.40518 0.43309 -0.04180 0.00000 0.00000 45 4YZ 0.12625 0.27247 0.58462 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.04893 0.03068 47 2S 0.00000 0.00000 0.00000 0.31445 0.25188 48 2PX 0.00000 0.00000 0.00000 0.01871 0.10422 49 2PY 0.00000 0.00000 0.00000 0.07465 -0.18206 50 2PZ -0.01596 -0.07563 -0.04676 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -3.08056 -1.85667 52 3PX 0.00000 0.00000 0.00000 1.53062 1.23127 53 3PY 0.00000 0.00000 0.00000 1.02834 -0.79057 54 3PZ 0.11062 0.04514 -0.11500 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.42566 -0.45386 56 4YY 0.00000 0.00000 0.00000 -0.04634 0.22384 57 4ZZ 0.00000 0.00000 0.00000 0.41999 0.25653 58 4XY 0.00000 0.00000 0.00000 -0.19892 -0.18324 59 4XZ -0.00988 0.18738 -0.28277 0.00000 0.00000 60 4YZ 0.00049 -0.19149 0.56715 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.01671 0.00266 62 2S 0.00000 0.00000 0.00000 0.07777 -0.14892 63 2PX 0.00000 0.00000 0.00000 0.08639 0.23235 64 2PY 0.00000 0.00000 0.00000 -0.21669 -0.10052 65 2PZ -0.00336 -0.02571 -0.08613 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.31732 0.11683 67 3PX 0.00000 0.00000 0.00000 1.25724 2.31652 68 3PY 0.00000 0.00000 0.00000 -4.00063 0.06353 69 3PZ -0.15547 -0.09640 0.00093 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.17195 0.07710 71 4YY 0.00000 0.00000 0.00000 -0.23261 -0.02453 72 4ZZ 0.00000 0.00000 0.00000 0.14429 -0.06374 73 4XY 0.00000 0.00000 0.00000 0.10858 -0.12366 74 4XZ -0.01133 0.57777 -0.08222 0.00000 0.00000 75 4YZ -0.38283 0.24722 0.09870 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.03925 -0.02241 77 2S 0.00000 0.00000 0.00000 0.32168 -0.26701 78 2PX 0.00000 0.00000 0.00000 -0.05247 -0.00475 79 2PY 0.00000 0.00000 0.00000 0.02262 0.15337 80 2PZ -0.03579 0.07280 -0.06163 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -2.51933 1.24451 82 3PX 0.00000 0.00000 0.00000 -1.46065 0.51064 83 3PY 0.00000 0.00000 0.00000 0.48047 1.32094 84 3PZ 0.14768 0.14932 -0.13572 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.39994 0.14364 86 4YY 0.00000 0.00000 0.00000 0.03611 0.02000 87 4ZZ 0.00000 0.00000 0.00000 0.30727 -0.19838 88 4XY 0.00000 0.00000 0.00000 -0.01460 0.23560 89 4XZ -0.01046 0.35889 -0.03216 0.00000 0.00000 90 4YZ -0.19638 0.31077 0.59966 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.14553 -0.10090 92 2S 0.00000 0.00000 0.00000 -0.41747 -0.01498 93 8 C 1S 0.00000 0.00000 0.00000 -0.10258 0.03637 94 2S 0.00000 0.00000 0.00000 -0.43906 0.01034 95 2PX 0.00000 0.00000 0.00000 0.00014 0.00803 96 2PY 0.00000 0.00000 0.00000 -0.14309 0.01153 97 2PZ 0.07119 -0.07172 0.00422 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 4.10929 0.23324 99 3PX 0.00000 0.00000 0.00000 -0.19957 -0.02926 100 3PY 0.00000 0.00000 0.00000 -2.03457 -0.39390 101 3PZ 0.16741 -0.04595 -0.00570 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.33526 -0.58130 103 4YY 0.00000 0.00000 0.00000 0.43102 0.56612 104 4ZZ 0.00000 0.00000 0.00000 -0.92550 0.16387 105 4XY 0.00000 0.00000 0.00000 -0.03887 0.57119 106 4XZ -0.17020 0.12802 -0.00134 0.00000 0.00000 107 4YZ -0.32467 -0.07450 0.03819 0.00000 0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.01092 -0.00055 109 2S 0.00000 0.00000 0.00000 -0.07230 0.44975 110 2PX 0.00000 0.00000 0.00000 -0.22111 0.40716 111 2PY 0.00000 0.00000 0.00000 0.02678 -0.19478 112 2PZ 0.03625 -0.01471 -0.00311 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 -0.57719 -0.35759 114 3PX 0.00000 0.00000 0.00000 -0.00225 -0.24743 115 3PY 0.00000 0.00000 0.00000 0.40861 0.13394 116 3PZ -0.12489 0.10027 0.00186 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.17204 -0.10305 118 4YY 0.00000 0.00000 0.00000 -0.26698 0.11222 119 4ZZ 0.00000 0.00000 0.00000 0.03687 0.26725 120 4XY 0.00000 0.00000 0.00000 0.06766 -0.04022 121 4XZ -0.10156 0.22810 -0.02066 0.00000 0.00000 122 4YZ 0.26690 -0.09135 -0.01782 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 -0.31423 -0.22132 124 2S 0.00000 0.00000 0.00000 0.33156 0.23299 125 11 H 1S 0.00000 0.00000 0.00000 0.23021 0.28268 126 2S 0.00000 0.00000 0.00000 -0.59053 -0.15225 127 12 H 1S 0.00000 0.00000 0.00000 0.00222 -0.05324 128 2S 0.00000 0.00000 0.00000 0.13375 0.02520 129 13 H 1S 0.00000 0.00000 0.00000 -0.11692 -0.09379 130 2S 0.00000 0.00000 0.00000 -0.02127 -0.00721 131 14 H 1S 0.00000 0.00000 0.00000 0.03928 0.06972 132 2S 0.00000 0.00000 0.00000 0.07018 -0.01079 111 112 113 114 115 V V V V V Eigenvalues -- 2.35542 2.52538 2.57488 2.58501 2.60131 1 1 C 1S 0.00000 0.00073 -0.09158 0.00000 0.02045 2 2S 0.00000 0.09374 -0.34883 0.00000 -0.03972 3 2PX 0.00000 0.12237 0.24827 0.00000 0.07403 4 2PY 0.00000 -0.05681 -0.02603 0.00000 -0.26395 5 2PZ -0.03832 0.00000 0.00000 0.00108 0.00000 6 3S 0.00000 -0.04327 4.13953 0.00000 -0.57341 7 3PX 0.00000 0.05892 1.69425 0.00000 0.03831 8 3PY 0.00000 -0.40849 1.24661 0.00000 -0.08482 9 3PZ -0.22345 0.00000 0.00000 0.04600 0.00000 10 4XX 0.00000 0.28539 0.45250 0.00000 -0.17140 11 4YY 0.00000 -0.28185 0.27800 0.00000 -0.08004 12 4ZZ 0.00000 0.00699 -0.68344 0.00000 0.17070 13 4XY 0.00000 -0.12353 0.10682 0.00000 -0.14398 14 4XZ -0.35272 0.00000 0.00000 -0.21839 0.00000 15 4YZ -0.08112 0.00000 0.00000 0.31582 0.00000 16 2 C 1S 0.00000 0.04691 0.08496 0.00000 0.04897 17 2S 0.00000 0.16474 0.27842 0.00000 0.12986 18 2PX 0.00000 0.01958 0.16317 0.00000 -0.26970 19 2PY 0.00000 -0.07277 -0.10373 0.00000 -0.13966 20 2PZ 0.02505 0.00000 0.00000 -0.00234 0.00000 21 3S 0.00000 -1.73096 -3.44994 0.00000 -1.94745 22 3PX 0.00000 -0.05546 0.89942 0.00000 -0.54593 23 3PY 0.00000 -0.80398 -1.66049 0.00000 -1.25288 24 3PZ 0.20355 0.00000 0.00000 -0.03611 0.00000 25 4XX 0.00000 -0.03804 -0.49977 0.00000 -0.20794 26 4YY 0.00000 -0.37882 -0.09533 0.00000 -0.07792 27 4ZZ 0.00000 0.39203 0.61701 0.00000 0.33286 28 4XY 0.00000 0.07244 0.21583 0.00000 -0.62318 29 4XZ -0.29209 0.00000 0.00000 -0.36782 0.00000 30 4YZ 0.20504 0.00000 0.00000 -0.11534 0.00000 31 3 C 1S 0.00000 -0.04871 -0.00498 0.00000 -0.08225 32 2S 0.00000 -0.24628 -0.04175 0.00000 -0.17935 33 2PX 0.00000 -0.02565 -0.08831 0.00000 -0.27684 34 2PY 0.00000 0.02641 -0.29429 0.00000 -0.11098 35 2PZ 0.01139 0.00000 0.00000 0.01420 0.00000 36 3S 0.00000 1.87489 0.71455 0.00000 3.49895 37 3PX 0.00000 -1.05295 -0.49060 0.00000 -1.59089 38 3PY 0.00000 0.03750 -0.24654 0.00000 0.46167 39 3PZ -0.19890 0.00000 0.00000 0.04258 0.00000 40 4XX 0.00000 0.42114 0.00542 0.00000 0.27488 41 4YY 0.00000 0.00311 -0.02128 0.00000 0.37228 42 4ZZ 0.00000 -0.41665 -0.01878 0.00000 -0.57926 43 4XY 0.00000 -0.08508 0.29787 0.00000 0.08032 44 4XZ 0.19494 0.00000 0.00000 -0.16301 0.00000 45 4YZ -0.20236 0.00000 0.00000 -0.31704 0.00000 46 4 C 1S 0.00000 0.02400 -0.06030 0.00000 0.02696 47 2S 0.00000 0.08110 -0.16706 0.00000 0.28444 48 2PX 0.00000 0.01287 -0.18148 0.00000 -0.26548 49 2PY 0.00000 0.05474 0.08504 0.00000 0.25110 50 2PZ 0.06475 0.00000 0.00000 -0.00122 0.00000 51 3S 0.00000 -1.43462 1.82508 0.00000 -1.92634 52 3PX 0.00000 0.47683 -0.74934 0.00000 0.28375 53 3PY 0.00000 0.12883 -0.11825 0.00000 1.08177 54 3PZ 0.25851 0.00000 0.00000 -0.05881 0.00000 55 4XX 0.00000 0.02155 0.20907 0.00000 0.24556 56 4YY 0.00000 -0.19594 0.24350 0.00000 -0.44656 57 4ZZ 0.00000 0.17171 -0.47229 0.00000 0.18230 58 4XY 0.00000 0.01896 -0.05297 0.00000 -0.34041 59 4XZ -0.43998 0.00000 0.00000 0.29781 0.00000 60 4YZ -0.17945 0.00000 0.00000 -0.17432 0.00000 61 5 C 1S 0.00000 0.05509 0.06686 0.00000 0.03016 62 2S 0.00000 0.34314 0.04508 0.00000 -0.16644 63 2PX 0.00000 0.12054 -0.00876 0.00000 -0.13049 64 2PY 0.00000 0.17249 -0.02504 0.00000 -0.06325 65 2PZ -0.03114 0.00000 0.00000 -0.02732 0.00000 66 3S 0.00000 -2.37657 -1.45508 0.00000 0.02878 67 3PX 0.00000 1.83693 -1.13493 0.00000 0.19532 68 3PY 0.00000 0.68967 -0.49738 0.00000 0.30498 69 3PZ -0.15327 0.00000 0.00000 0.10763 0.00000 70 4XX 0.00000 0.06974 -0.34922 0.00000 -0.40335 71 4YY 0.00000 -0.45846 -0.09523 0.00000 0.18348 72 4ZZ 0.00000 0.41965 0.49399 0.00000 0.23211 73 4XY 0.00000 -0.24252 0.14174 0.00000 -0.00594 74 4XZ -0.35018 0.00000 0.00000 0.26866 0.00000 75 4YZ 0.60315 0.00000 0.00000 -0.29798 0.00000 76 6 C 1S 0.00000 -0.06329 0.03270 0.00000 -0.04643 77 2S 0.00000 -0.23194 0.27541 0.00000 -0.17902 78 2PX 0.00000 0.14461 0.05713 0.00000 0.02494 79 2PY 0.00000 0.11165 0.25296 0.00000 0.05420 80 2PZ -0.00012 0.00000 0.00000 -0.03500 0.00000 81 3S 0.00000 3.00067 -2.55233 0.00000 1.18197 82 3PX 0.00000 1.28575 -0.98409 0.00000 0.49554 83 3PY 0.00000 0.59303 0.64470 0.00000 -0.46074 84 3PZ 0.19095 0.00000 0.00000 -0.09572 0.00000 85 4XX 0.00000 0.57156 -0.17578 0.00000 -0.15256 86 4YY 0.00000 -0.03349 -0.08192 0.00000 0.42667 87 4ZZ 0.00000 -0.48994 0.21591 0.00000 -0.35684 88 4XY 0.00000 0.06905 0.41637 0.00000 -0.12578 89 4XZ 0.31003 0.00000 0.00000 -0.08357 0.00000 90 4YZ -0.05542 0.00000 0.00000 0.28648 0.00000 91 7 H 1S 0.00000 -0.33180 0.19232 0.00000 0.02049 92 2S 0.00000 0.31385 -0.25956 0.00000 0.08421 93 8 C 1S 0.00000 -0.02886 -0.03623 0.00000 0.00100 94 2S 0.00000 0.01819 -0.12644 0.00000 0.03777 95 2PX 0.00000 0.04018 0.08774 0.00000 -0.03216 96 2PY 0.00000 -0.20273 -0.10053 0.00000 0.11175 97 2PZ -0.12873 0.00000 0.00000 -0.15771 0.00000 98 3S 0.00000 0.56251 0.85646 0.00000 -0.00555 99 3PX 0.00000 -0.71606 0.47001 0.00000 -0.12331 100 3PY 0.00000 -0.49731 -0.35769 0.00000 0.27658 101 3PZ -0.17164 0.00000 0.00000 -0.18608 0.00000 102 4XX 0.00000 0.28040 -0.15548 0.00000 -0.26484 103 4YY 0.00000 -0.15610 0.27561 0.00000 0.25904 104 4ZZ 0.00000 -0.18839 -0.23169 0.00000 -0.03676 105 4XY 0.00000 0.32706 -0.09645 0.00000 -0.26690 106 4XZ 0.32640 0.00000 0.00000 0.62255 0.00000 107 4YZ 0.31135 0.00000 0.00000 -0.45368 0.00000 108 9 O 1S 0.00000 -0.00791 -0.00093 0.00000 0.00759 109 2S 0.00000 0.11713 -0.01465 0.00000 0.01962 110 2PX 0.00000 -0.03701 -0.00309 0.00000 0.00358 111 2PY 0.00000 -0.01370 -0.04480 0.00000 0.02094 112 2PZ -0.03007 0.00000 0.00000 0.00580 0.00000 113 3S 0.00000 -0.45178 0.16210 0.00000 -0.21539 114 3PX 0.00000 0.07963 0.07088 0.00000 -0.16440 115 3PY 0.00000 0.32239 0.03775 0.00000 -0.20577 116 3PZ 0.18745 0.00000 0.00000 0.33561 0.00000 117 4XX 0.00000 0.34471 0.01179 0.00000 -0.29442 118 4YY 0.00000 -0.36554 -0.02413 0.00000 0.31646 119 4ZZ 0.00000 -0.06146 0.02839 0.00000 0.02873 120 4XY 0.00000 0.27850 -0.17229 0.00000 -0.25995 121 4XZ 0.26330 0.00000 0.00000 0.70112 0.00000 122 4YZ -0.31109 0.00000 0.00000 -0.22656 0.00000 123 10 H 1S 0.00000 -0.12332 -0.05347 0.00000 0.12607 124 2S 0.00000 0.33531 -0.17255 0.00000 -0.16564 125 11 H 1S 0.00000 0.06236 -0.13643 0.00000 0.17720 126 2S 0.00000 -0.10385 0.16382 0.00000 -0.21181 127 12 H 1S 0.00000 -0.23945 0.09029 0.00000 -0.12439 128 2S 0.00000 0.31564 0.02687 0.00000 0.42778 129 13 H 1S 0.00000 0.23711 0.09042 0.00000 -0.09790 130 2S 0.00000 -0.25729 -0.43854 0.00000 -0.20852 131 14 H 1S 0.00000 0.01993 -0.24247 0.00000 0.16701 132 2S 0.00000 -0.07392 0.55432 0.00000 -0.07586 116 117 118 119 120 V V V V V Eigenvalues -- 2.66481 2.71751 2.72318 2.73173 2.82896 1 1 C 1S 0.00000 0.03945 0.04343 -0.01306 -0.06022 2 2S 0.00000 0.46268 0.09659 0.14218 -0.18913 3 2PX 0.00000 0.12498 0.23541 -0.02381 0.32132 4 2PY 0.00000 -0.03308 -0.45196 0.04703 -0.09408 5 2PZ -0.00244 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -3.54594 -2.18430 -1.13693 4.09523 7 3PX 0.00000 -1.88889 -0.11263 -0.05875 2.39598 8 3PY 0.00000 -1.30771 -1.46843 -0.47936 0.55257 9 3PZ 0.01815 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.32177 0.41556 0.04754 0.64992 11 4YY 0.00000 0.14000 -0.72608 -0.05294 -0.29399 12 4ZZ 0.00000 0.20334 0.26884 -0.09828 -0.29341 13 4XY 0.00000 -0.15352 0.05001 -0.69229 -0.16602 14 4XZ 0.29588 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.29667 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.04892 0.01174 -0.01168 0.04719 17 2S 0.00000 -0.29883 -0.27354 -0.25372 0.27915 18 2PX 0.00000 0.00466 -0.07803 0.33432 0.41540 19 2PY 0.00000 0.14870 -0.21781 0.02383 0.01330 20 2PZ 0.00022 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 4.24421 0.10918 1.70592 -3.78043 22 3PX 0.00000 -0.04311 -0.06299 -0.05580 1.83863 23 3PY 0.00000 2.07501 0.52280 1.08529 -1.75468 24 3PZ -0.01607 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.25826 -0.34632 -0.18025 -0.43046 26 4YY 0.00000 0.66508 0.20306 0.25323 0.17661 27 4ZZ 0.00000 -0.26573 0.07773 -0.05210 0.22026 28 4XY 0.00000 0.07911 -0.02950 -0.16165 0.63673 29 4XZ 0.40354 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.07310 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.03138 0.00884 0.06783 -0.04221 32 2S 0.00000 0.34431 0.02449 0.23912 -0.45866 33 2PX 0.00000 0.07203 0.02572 -0.00751 0.13151 34 2PY 0.00000 0.13649 -0.25860 -0.40842 0.19089 35 2PZ 0.00819 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -3.53049 -1.25554 -3.44283 3.41562 37 3PX 0.00000 2.04826 0.00510 1.84650 -1.80734 38 3PY 0.00000 0.17691 -0.92609 -0.87237 1.79112 39 3PZ 0.02067 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.71975 -0.07750 0.14243 -0.10782 41 4YY 0.00000 0.48843 -0.08389 -0.53253 0.27803 42 4ZZ 0.00000 0.15629 0.05169 0.39380 -0.19487 43 4XY 0.00000 -0.19440 0.63837 -0.03445 -0.53972 44 4XZ 0.10736 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.41681 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.03392 -0.00265 -0.09470 0.06430 47 2S 0.00000 -0.40229 0.03425 -0.21369 0.27116 48 2PX 0.00000 -0.15994 0.05314 -0.08652 0.15040 49 2PY 0.00000 0.28667 -0.16495 -0.18356 0.15151 50 2PZ 0.00045 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 2.98784 0.41079 4.89864 -4.67965 52 3PX 0.00000 -1.78719 0.79629 -1.81645 1.46526 53 3PY 0.00000 -1.24701 -1.08350 -1.29623 1.81421 54 3PZ -0.03502 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.27286 -0.56276 0.05993 -0.27988 56 4YY 0.00000 -0.15033 0.62802 0.42573 -0.21810 57 4ZZ 0.00000 -0.16610 -0.01445 -0.53408 0.33816 58 4XY 0.00000 0.09731 0.23509 -0.60418 -0.19929 59 4XZ -0.26118 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.36056 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.07684 0.00266 0.03244 -0.08300 62 2S 0.00000 0.22725 0.26844 0.23533 -0.38766 63 2PX 0.00000 0.13210 0.20622 -0.31698 0.01680 64 2PY 0.00000 0.30067 -0.06186 -0.02963 0.01860 65 2PZ -0.02204 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -4.75411 -0.37218 -2.20845 5.07004 67 3PX 0.00000 0.19541 0.98754 -2.17187 0.29693 68 3PY 0.00000 3.04788 0.39526 0.81333 -1.52140 69 3PZ 0.07845 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.42933 -0.00215 -0.27394 0.11373 71 4YY 0.00000 -0.03525 0.09733 0.13516 0.24692 72 4ZZ 0.00000 0.43139 0.02587 0.19181 -0.39735 73 4XY 0.00000 -0.41981 -0.20319 0.06584 -0.55634 74 4XZ -0.47088 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.28431 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.07659 -0.06150 0.01826 0.03419 77 2S 0.00000 -0.34240 -0.00491 -0.04646 0.42975 78 2PX 0.00000 0.22209 0.14245 0.01037 0.11720 79 2PY 0.00000 0.30846 -0.28797 0.13677 -0.00916 80 2PZ -0.01600 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 4.87684 2.96489 -0.01570 -3.10811 82 3PX 0.00000 2.82339 0.78269 0.12494 -2.10323 83 3PY 0.00000 -0.05745 -0.97609 -0.96986 0.01024 84 3PZ -0.04933 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.29178 -0.36256 0.21207 -0.10230 86 4YY 0.00000 0.12053 0.74830 -0.27039 0.02046 87 4ZZ 0.00000 -0.41651 -0.36594 0.12068 0.15336 88 4XY 0.00000 0.52918 -0.27321 -0.48818 -0.05885 89 4XZ -0.22708 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.44266 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.06732 0.04300 -0.17780 -0.01624 92 2S 0.00000 0.57994 0.12440 0.25901 -0.45120 93 8 C 1S 0.00000 -0.00229 -0.00677 -0.02187 0.02036 94 2S 0.00000 -0.04783 -0.03127 -0.25446 -0.02919 95 2PX 0.00000 0.01936 -0.12279 0.13451 0.08124 96 2PY 0.00000 0.02194 0.09674 -0.03191 0.13586 97 2PZ -0.12068 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.89557 0.36591 -0.33057 -0.73602 99 3PX 0.00000 -0.29438 -0.36218 0.70023 0.10502 100 3PY 0.00000 0.33657 -0.27135 0.00129 0.53995 101 3PZ -0.16127 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.15721 0.20750 0.13364 0.08424 103 4YY 0.00000 -0.19698 -0.10692 -0.16118 -0.29707 104 4ZZ 0.00000 0.00336 -0.09651 -0.04330 0.18362 105 4XY 0.00000 0.07728 0.08232 -0.02681 -0.30679 106 4XZ 0.53192 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.26231 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00000 -0.00962 0.01256 -0.00175 -0.00351 109 2S 0.00000 -0.01166 -0.01461 -0.25309 -0.28576 110 2PX 0.00000 -0.04565 -0.04275 -0.05347 -0.09882 111 2PY 0.00000 0.02267 0.05597 0.01519 0.07727 112 2PZ 0.01009 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00939 -0.34394 0.76012 0.55742 114 3PX 0.00000 0.10603 -0.12281 0.31913 0.18724 115 3PY 0.00000 0.02197 0.08220 -0.06652 -0.35003 116 3PZ 0.26102 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.11059 -0.01700 0.20712 -0.05582 118 4YY 0.00000 -0.13887 0.02973 -0.12989 0.13536 119 4ZZ 0.00000 -0.07447 0.03114 -0.07174 -0.13662 120 4XY 0.00000 0.04495 0.18366 -0.04623 -0.18434 121 4XZ 0.51596 0.00000 0.00000 0.00000 0.00000 122 4YZ -0.19838 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00146 -0.07122 -0.07242 0.15622 124 2S 0.00000 0.02446 0.23105 -0.14644 -0.15753 125 11 H 1S 0.00000 0.00323 -0.08767 0.16994 0.14823 126 2S 0.00000 0.52635 0.03630 0.34539 -0.54545 127 12 H 1S 0.00000 0.21756 0.23375 -0.11167 -0.00855 128 2S 0.00000 -0.49650 -0.14142 -0.42397 0.53128 129 13 H 1S 0.00000 -0.27851 -0.04934 -0.11133 -0.02223 130 2S 0.00000 0.55653 0.13834 0.28047 -0.45100 131 14 H 1S 0.00000 0.04299 0.01727 0.31759 0.01533 132 2S 0.00000 -0.51690 -0.24945 -0.18889 0.47892 121 122 123 124 125 V V V V V Eigenvalues -- 2.91743 2.97311 3.12189 3.40349 3.90170 1 1 C 1S 0.06750 -0.01207 0.01474 0.07088 -0.00547 2 2S 0.36977 -0.07334 0.12201 0.03674 0.03375 3 2PX 0.04607 -0.08100 -0.16244 -0.06944 -0.01947 4 2PY -0.16701 0.09942 0.20956 -0.07503 -0.00695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -4.64470 0.99171 -1.02656 -3.82099 -0.12804 7 3PX -1.42386 -0.19446 -1.09193 -1.53629 0.30090 8 3PY -2.48796 1.02274 0.26418 -1.43202 -0.11840 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.20952 -0.26538 -0.33703 -0.04829 -0.00971 11 4YY -0.53996 0.29606 0.30470 -0.13433 -0.05731 12 4ZZ 0.31611 -0.04744 0.05712 0.29637 -0.01530 13 4XY 0.10870 0.03947 0.05339 0.65882 0.00895 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 -0.05495 0.01667 -0.01426 -0.07335 -0.00331 17 2S -0.28742 0.06813 -0.05366 -0.04878 -0.01043 18 2PX 0.13870 -0.22775 -0.18689 -0.01784 0.02320 19 2PY 0.10312 -0.08768 -0.02239 0.09568 -0.00690 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 4.10587 -1.35470 0.96969 3.80958 -0.10658 22 3PX 0.15285 -0.83097 -1.03395 -0.42966 0.03941 23 3PY 2.52482 -0.89396 0.36652 2.07303 0.14065 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.21275 0.01894 0.23282 0.60451 0.00411 26 4YY 0.04588 -0.10108 -0.17639 -0.41786 0.00012 27 4ZZ -0.24464 0.07304 -0.05888 -0.30699 -0.01306 28 4XY 0.40593 -0.36212 -0.26932 0.26957 0.01112 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 0.05854 -0.02683 0.01883 0.06988 -0.00879 32 2S 0.25920 -0.10021 -0.01293 0.05277 0.13425 33 2PX 0.17997 -0.08604 -0.00790 0.09472 0.01358 34 2PY 0.17833 -0.14670 -0.26364 -0.02578 -0.02464 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -4.32882 1.36765 -1.09322 -3.80727 -0.59646 37 3PX 2.34680 -1.26713 0.21483 2.03143 0.12715 38 3PY -0.27882 -0.72225 -1.14574 -0.62822 -0.29423 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.15752 0.15828 0.26549 0.35415 -0.04773 41 4YY -0.13419 -0.03194 -0.35939 -0.54214 -0.09804 42 4ZZ 0.26296 -0.12864 0.08541 0.29135 -0.03955 43 4XY -0.25900 0.32536 0.25249 -0.39238 0.01198 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 -0.03513 0.04120 -0.01447 -0.07312 -0.01537 47 2S -0.34011 0.22096 -0.11286 -0.03210 0.08188 48 2PX 0.02553 0.08963 0.32558 -0.09555 0.02183 49 2PY -0.01882 -0.07545 -0.25776 -0.05594 0.01458 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 3.51767 -2.16492 0.88217 3.83323 1.03577 52 3PX -1.70626 1.69866 0.40707 -1.59950 -0.06405 53 3PY -1.44283 -0.51953 -1.19783 -1.43248 -0.40480 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.20945 -0.35951 -0.56863 0.06657 -0.16137 56 4YY -0.01971 0.20394 0.53254 0.12015 0.01243 57 4ZZ -0.15217 0.20690 -0.06011 -0.30480 -0.04926 58 4XY 0.11216 0.09320 -0.03947 -0.66152 0.00728 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 0.07925 -0.05707 0.02770 0.05421 0.08872 62 2S 0.24318 -0.14566 -0.00974 0.09077 -0.76264 63 2PX -0.03329 0.15526 0.33953 -0.03908 0.06447 64 2PY -0.22958 0.07513 -0.00916 0.14098 -0.05983 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -4.41896 2.59219 -0.98983 -3.47425 0.89697 67 3PX -0.33845 1.49214 1.11810 -0.56973 -1.33885 68 3PY 1.99979 0.07426 0.77039 2.27564 -0.02514 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.24716 0.03268 0.38901 -0.70728 0.45587 71 4YY -0.58095 0.14703 -0.46022 0.49576 0.35192 72 4ZZ 0.37419 -0.25812 0.13082 0.23026 0.38733 73 4XY 0.18878 -0.32245 -0.82705 -0.25918 0.00597 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 -0.07085 0.00345 -0.01724 -0.07075 0.01842 77 2S -0.36982 0.07072 -0.03562 -0.03392 -0.07163 78 2PX 0.03244 0.00656 0.20025 0.08892 -0.02510 79 2PY -0.24447 0.16418 0.30179 -0.03867 -0.06379 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 5.11991 -0.79293 1.22097 3.72716 -0.74055 82 3PX 2.42773 -0.17566 0.95010 2.00733 -0.52118 83 3PY -1.38887 1.04263 0.80902 -0.73468 -0.57038 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.13026 -0.00241 0.41042 -0.38870 -0.00312 86 4YY 0.27066 -0.08893 -0.24703 0.56033 0.05755 87 4ZZ -0.34338 0.02841 -0.08360 -0.29426 0.07100 88 4XY -0.23886 0.25103 0.46938 0.38583 -0.09545 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 H 1S -0.05169 0.03099 0.00766 0.26295 0.03268 92 2S 0.64688 -0.07477 0.12078 0.37176 -0.14421 93 8 C 1S -0.07279 -0.00808 -0.03422 0.03035 0.16564 94 2S -0.45959 -1.13612 0.50651 -0.30498 -1.35899 95 2PX 0.56347 0.99766 -0.29122 -0.01949 -0.07850 96 2PY -0.34940 -0.34603 0.14033 0.14872 0.02634 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.27920 -2.10935 0.41623 -0.73718 -2.93328 99 3PX 0.37581 0.70814 -0.15196 -0.07800 2.03853 100 3PY -0.19855 0.04229 0.21314 0.22487 -0.10880 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.73714 -0.38147 -0.01663 0.25514 0.80834 103 4YY 0.63555 -0.04959 -0.00779 -0.13807 0.71542 104 4ZZ -0.13267 0.46061 -0.28452 0.13188 0.79141 105 4XY -0.26452 0.46189 -0.73910 0.15690 -0.11218 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.00276 -0.02399 -0.00130 0.01651 -0.49892 109 2S -0.30423 -0.74437 0.02356 -0.05097 -0.45572 110 2PX 0.10703 0.21381 -0.21914 -0.00654 -0.28965 111 2PY -0.07485 -0.07287 0.05583 0.02880 0.14541 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 1.03870 2.74040 -0.50659 -0.05844 6.27966 114 3PX 0.56484 1.52073 -0.38701 0.03858 1.16888 115 3PY -0.43928 -0.70492 -0.03457 0.02455 -0.68026 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.24848 1.07164 -0.58819 0.14447 -1.57582 118 4YY 0.17857 -0.25281 0.27021 -0.02136 -1.64633 119 4ZZ -0.21772 -0.52687 0.07911 0.03420 -1.69551 120 4XY -0.68978 -0.73647 -0.02304 0.07628 -0.14526 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.14681 0.00318 0.16904 -0.06554 -0.09530 124 2S -0.16929 0.05127 -0.17399 0.07303 -0.17292 125 11 H 1S 0.00181 0.05011 0.03326 0.25820 0.04273 126 2S 0.53134 -0.19182 0.10911 0.35446 -0.03623 127 12 H 1S -0.04684 0.06095 -0.04882 -0.25400 0.01563 128 2S -0.49643 0.22915 -0.10475 -0.35156 -0.04129 129 13 H 1S 0.13143 -0.03129 0.04833 0.24964 0.02364 130 2S 0.49193 -0.13177 0.10943 0.35042 0.04648 131 14 H 1S -0.07142 0.00277 -0.01944 -0.25433 0.02875 132 2S -0.60187 0.10762 -0.12862 -0.33945 0.04946 126 127 128 129 130 V V V V V Eigenvalues -- 4.06853 4.09337 4.10558 4.21198 4.31255 1 1 C 1S -0.16955 0.23307 -0.18008 0.02515 -0.24290 2 2S 1.20749 -1.38724 1.14021 -0.13470 1.41511 3 2PX 0.04775 -0.05289 -0.12260 0.07853 -0.03403 4 2PY 0.01229 0.07273 0.10100 -0.11272 -0.16640 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.07030 -1.13388 0.26284 -0.57582 1.58434 7 3PX -0.11237 -0.05951 0.13117 -0.01537 0.15284 8 3PY -0.20680 -0.31426 -0.16431 -0.14722 0.30329 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.63114 0.79108 -0.78664 0.17998 -0.99050 11 4YY -0.66716 0.89616 -0.59199 -0.02672 -1.13651 12 4ZZ -0.65947 0.90264 -0.70146 0.09493 -0.90541 13 4XY -0.03409 0.03266 0.01208 0.02274 0.10575 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 -0.20470 0.24315 0.09903 -0.17393 0.00069 17 2S 1.34392 -1.55321 -0.63013 0.96719 -0.00280 18 2PX 0.01167 0.07774 -0.15888 0.01912 -0.18401 19 2PY 0.05248 0.04305 -0.01496 -0.08028 -0.03990 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.65787 -0.41789 -0.13871 1.07320 -0.00063 22 3PX -0.02781 -0.07455 0.12968 -0.04443 0.18642 23 3PY 0.14419 0.16520 0.14015 0.41859 0.02653 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.70392 0.92046 0.44440 -0.71225 0.05278 26 4YY -0.77920 0.95566 0.33522 -0.67192 -0.05111 27 4ZZ -0.78928 0.94972 0.38808 -0.65948 0.00295 28 4XY 0.03662 0.06166 -0.10968 -0.01453 -0.13464 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 -0.21638 0.02707 0.26012 0.05689 0.24422 32 2S 1.51544 -0.09237 -1.52652 -0.25456 -1.42902 33 2PX -0.04056 0.06435 -0.03791 -0.04063 -0.10347 34 2PY 0.00599 0.15498 -0.01481 -0.14954 0.13701 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.05082 -0.71483 -1.22383 -1.06217 -1.50966 37 3PX 0.25329 0.21650 0.30628 0.34565 0.26060 38 3PY -0.16368 -0.33330 -0.14703 -0.21281 -0.17290 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.85093 0.01115 0.97075 0.25957 0.95247 41 4YY -0.80538 0.11629 0.93362 0.09984 1.19209 42 4ZZ -0.84497 0.09683 1.00561 0.20752 0.91108 43 4XY 0.02621 -0.11366 0.00758 0.08272 0.00622 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 -0.20391 -0.20998 0.13465 0.18144 -0.24557 47 2S 1.34218 1.25051 -0.86966 -1.09265 1.42990 48 2PX -0.03578 -0.06028 -0.12987 -0.10285 0.03762 49 2PY -0.03117 0.11865 0.11462 0.04807 0.16039 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.01544 1.33465 0.29125 0.11646 1.52097 52 3PX -0.20421 -0.22200 -0.15508 -0.08819 -0.14876 53 3PY -0.31789 -0.56922 -0.30740 -0.57269 -0.22785 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.75842 -0.72077 0.61971 0.74180 -0.99954 56 4YY -0.72102 -0.82291 0.44039 0.76303 -1.15095 57 4ZZ -0.78073 -0.80472 0.53374 0.70836 -0.91666 58 4XY -0.04328 -0.01957 -0.02095 -0.09468 0.11008 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 -0.16716 -0.22454 -0.12886 -0.04569 0.00600 62 2S 1.11417 1.32151 0.76246 0.08947 -0.01116 63 2PX 0.04467 0.08457 -0.13744 -0.01808 0.18044 64 2PY -0.06174 0.05390 -0.03117 0.19633 0.03646 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.26250 0.64351 0.38080 0.90278 -0.12240 67 3PX -0.44338 -0.56180 -0.53621 -0.93740 -0.10781 68 3PY 0.56465 0.30559 0.24718 0.01462 -0.11851 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.58202 -0.82876 -0.52107 -0.38784 0.07268 71 4YY -0.60805 -0.78594 -0.40038 0.11556 -0.04402 72 4ZZ -0.64573 -0.86931 -0.49652 -0.14669 0.01972 73 4XY 0.00197 -0.05976 0.12507 -0.07072 -0.12314 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 -0.14489 0.01065 -0.28837 0.18147 0.24388 77 2S 0.98365 -0.11025 1.78838 -1.06528 -1.41641 78 2PX 0.05330 0.04432 -0.03704 0.04505 0.09671 79 2PY -0.02220 0.16508 -0.01865 0.00035 -0.13865 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.46364 0.14853 0.72211 -1.10980 -1.55961 82 3PX 0.11966 0.10424 0.08659 -0.21902 -0.26509 83 3PY -0.25755 -0.48881 -0.31416 -0.58442 0.22951 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.55783 0.10050 -1.10560 0.64411 0.94596 86 4YY -0.48448 0.00938 -1.07068 0.81997 1.18096 87 4ZZ -0.55391 0.04973 -1.11839 0.69854 0.90941 88 4XY 0.01559 0.09247 -0.01722 0.01411 0.00252 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 H 1S 0.09639 0.03341 0.14464 0.00162 -0.08528 92 2S -0.06672 0.07137 -0.15803 0.15569 0.15521 93 8 C 1S -0.08395 -0.13930 -0.05863 -0.34544 0.00858 94 2S 0.52344 0.75834 0.31795 1.84277 -0.05115 95 2PX 0.05552 0.09717 0.02154 0.21067 0.00897 96 2PY -0.05431 -0.07467 -0.04230 -0.02495 0.00250 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.75845 -0.81595 -0.65466 -0.59681 0.15674 99 3PX 0.45973 0.76923 0.65646 1.51608 -0.15450 100 3PY 0.16194 0.03115 0.10814 -0.12541 -0.07644 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.39528 -0.60864 -0.25101 -1.45332 0.03579 103 4YY -0.25582 -0.42807 -0.16604 -1.36450 0.03598 104 4ZZ -0.28066 -0.45849 -0.18363 -1.16792 0.02560 105 4XY 0.00557 0.02534 -0.01060 0.16628 0.00723 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.08289 -0.13948 -0.09748 -0.21445 0.02141 109 2S -0.07053 -0.13708 -0.10374 -0.27617 0.03144 110 2PX 0.01874 0.01961 -0.00525 0.09600 0.00193 111 2PY -0.00768 -0.00656 0.00422 -0.02362 -0.00648 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 1.20015 2.00871 1.42913 3.36808 -0.32432 114 3PX 0.29184 0.51001 0.30247 0.96574 -0.05025 115 3PY -0.17454 -0.27008 -0.19171 -0.48054 0.06649 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.19383 -0.31384 -0.26391 -0.34673 0.06834 118 4YY -0.27414 -0.45962 -0.32102 -0.70355 0.06323 119 4ZZ -0.27774 -0.48478 -0.32014 -0.78700 0.06969 120 4XY -0.06707 -0.10896 -0.05364 -0.20042 0.00961 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.03675 0.04387 0.00348 0.05970 0.00290 124 2S -0.14576 -0.21195 -0.20273 -0.52198 0.08297 125 11 H 1S 0.11987 0.12595 -0.03332 0.00786 0.07486 126 2S -0.06779 -0.01926 0.16896 0.25120 -0.17424 127 12 H 1S 0.09757 -0.01111 -0.10871 -0.02159 -0.08031 128 2S -0.23843 -0.04558 0.10726 -0.03462 0.15114 129 13 H 1S 0.10498 -0.08341 -0.02893 0.08495 -0.00174 130 2S -0.12999 0.22211 0.09836 -0.03417 -0.00424 131 14 H 1S 0.08061 -0.09338 0.07957 -0.00220 0.07796 132 2S -0.18752 0.11531 -0.12573 0.01320 -0.14965 131 132 V V Eigenvalues -- 4.39072 4.68914 1 1 C 1S 0.17481 -0.18999 2 2S -0.95525 0.87083 3 2PX 0.15681 -0.09675 4 2PY -0.00400 -0.10798 5 2PZ 0.00000 0.00000 6 3S -1.57829 3.34075 7 3PX -0.48911 1.01578 8 3PY -0.23641 0.98079 9 3PZ 0.00000 0.00000 10 4XX 0.83639 -0.82749 11 4YY 0.70934 -0.87273 12 4ZZ 0.63707 -0.64197 13 4XY -0.13340 0.16268 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 C 1S -0.25848 0.18198 17 2S 1.46804 -0.82391 18 2PX 0.03040 -0.02845 19 2PY -0.15425 0.13565 20 2PZ 0.00000 0.00000 21 3S 2.21500 -3.22368 22 3PX -0.12943 0.29149 23 3PY 0.58037 -1.36225 24 3PZ 0.00000 0.00000 25 4XX -1.29074 0.93849 26 4YY -1.02893 0.68163 27 4ZZ -0.94438 0.61577 28 4XY -0.06918 0.06687 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 C 1S 0.16845 -0.18906 32 2S -0.93339 0.86267 33 2PX -0.13997 0.13366 34 2PY -0.07134 -0.05612 35 2PZ 0.00000 0.00000 36 3S -1.45897 3.34465 37 3PX 0.48605 -1.34247 38 3PY 0.02224 0.46896 39 3PZ 0.00000 0.00000 40 4XX 0.71172 -0.72329 41 4YY 0.79227 -0.96818 42 4ZZ 0.61487 -0.63811 43 4XY 0.14111 -0.08763 44 4XZ 0.00000 0.00000 45 4YZ 0.00000 0.00000 46 4 C 1S 0.02254 0.20624 47 2S -0.21785 -0.98971 48 2PX -0.11950 -0.13245 49 2PY 0.07915 -0.10172 50 2PZ 0.00000 0.00000 51 3S 0.07065 -3.48881 52 3PX -0.04564 1.07083 53 3PY -0.13421 1.01310 54 3PZ 0.00000 0.00000 55 4XX 0.26373 0.95236 56 4YY 0.02810 0.94385 57 4ZZ 0.08300 0.69706 58 4XY 0.00116 -0.17938 59 4XZ 0.00000 0.00000 60 4YZ 0.00000 0.00000 61 5 C 1S -0.25301 -0.26344 62 2S 1.61921 1.34795 63 2PX 0.00191 -0.02165 64 2PY -0.03393 0.09356 65 2PZ 0.00000 0.00000 66 3S 0.90628 3.69989 67 3PX 0.16665 0.34704 68 3PY 0.17182 -1.42207 69 3PZ 0.00000 0.00000 70 4XX -1.09322 -1.30378 71 4YY -1.27860 -1.16860 72 4ZZ -0.95691 -0.91249 73 4XY 0.01214 -0.05582 74 4XZ 0.00000 0.00000 75 4YZ 0.00000 0.00000 76 6 C 1S 0.02327 0.20909 77 2S -0.22091 -0.99474 78 2PX 0.08905 0.16972 79 2PY 0.14954 -0.03351 80 2PZ 0.00000 0.00000 81 3S 0.33640 -3.47058 82 3PX 0.22502 -1.37593 83 3PY -0.11507 0.47692 84 3PZ 0.00000 0.00000 85 4XX 0.24653 0.85287 86 4YY 0.05928 1.06523 87 4ZZ 0.08812 0.70705 88 4XY 0.11660 0.12647 89 4XZ 0.00000 0.00000 90 4YZ 0.00000 0.00000 91 7 H 1S -0.02216 -0.09300 92 2S 0.08551 -0.12602 93 8 C 1S 0.20668 0.11237 94 2S -1.19800 -0.66553 95 2PX -0.12052 -0.06796 96 2PY -0.06235 -0.06515 97 2PZ 0.00000 0.00000 98 3S -0.54921 -0.12782 99 3PX -0.44986 -0.13977 100 3PY 0.19934 0.03249 101 3PZ 0.00000 0.00000 102 4XX 0.90460 0.52797 103 4YY 1.03301 0.62770 104 4ZZ 0.70417 0.36502 105 4XY -0.17002 -0.11078 106 4XZ 0.00000 0.00000 107 4YZ 0.00000 0.00000 108 9 O 1S 0.03763 0.00479 109 2S 0.06468 0.01278 110 2PX -0.10613 -0.07577 111 2PY 0.03307 0.02315 112 2PZ 0.00000 0.00000 113 3S -0.75453 -0.19870 114 3PX -0.33857 -0.14599 115 3PY 0.12588 0.04606 116 3PZ 0.00000 0.00000 117 4XX -0.09643 -0.11533 118 4YY 0.12083 0.01192 119 4ZZ 0.18526 0.05557 120 4XY 0.07350 0.03420 121 4XZ 0.00000 0.00000 122 4YZ 0.00000 0.00000 123 10 H 1S -0.03819 -0.02825 124 2S 0.23932 0.10757 125 11 H 1S -0.02677 -0.09377 126 2S 0.05568 -0.13217 127 12 H 1S -0.05526 0.07794 128 2S 0.04896 0.13701 129 13 H 1S 0.07943 -0.07646 130 2S -0.10905 -0.13829 131 14 H 1S -0.05736 0.07859 132 2S 0.03766 0.13236 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05272 2 2S -0.06334 0.32934 3 2PX 0.00146 0.00313 0.42229 4 2PY 0.00027 0.00240 0.00261 0.42439 5 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.32859 6 3S -0.17143 0.26293 -0.01642 0.00826 -0.00000 7 3PX 0.00114 -0.01635 0.12113 0.00648 -0.00000 8 3PY 0.00137 -0.01697 -0.00174 0.13676 -0.00000 9 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.22042 10 4XX -0.01874 -0.00026 0.00595 -0.01483 0.00000 11 4YY -0.01847 -0.00075 -0.01206 0.00938 -0.00000 12 4ZZ -0.01128 -0.01601 0.00066 0.00022 -0.00000 13 4XY -0.00252 0.00428 -0.01540 -0.01208 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00569 15 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00596 16 2 C 1S 0.01679 -0.03400 -0.07612 0.02341 0.00000 17 2S -0.03405 0.05974 0.15636 -0.05208 0.00000 18 2PX 0.07512 -0.15752 -0.28909 0.09943 -0.00000 19 2PY -0.02493 0.04742 0.09457 -0.01565 0.00000 20 2PZ 0.00000 0.00000 -0.00000 0.00000 0.20891 21 3S 0.00607 0.02068 0.13930 -0.01496 -0.00000 22 3PX 0.01007 -0.03254 -0.08778 0.04946 -0.00000 23 3PY 0.00010 0.01552 0.01646 0.01882 -0.00000 24 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.13468 25 4XX -0.00601 0.01026 0.00166 -0.00703 0.00000 26 4YY 0.00230 -0.00566 -0.00742 0.00976 -0.00000 27 4ZZ 0.00184 -0.00425 -0.00617 0.00121 0.00000 28 4XY 0.00314 -0.00655 -0.01021 -0.00866 0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00000 -0.01211 30 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00358 31 3 C 1S -0.00322 0.00856 0.01466 0.00170 -0.00000 32 2S 0.00862 -0.02002 -0.03928 -0.00213 0.00000 33 2PX -0.01395 0.03626 0.05003 -0.00099 -0.00000 34 2PY -0.00450 0.01449 0.02078 0.00725 -0.00000 35 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01701 36 3S -0.00749 -0.00428 -0.03290 -0.03936 0.00000 37 3PX 0.00271 0.00588 0.00257 0.01921 -0.00000 38 3PY -0.00873 0.01644 0.04042 0.01847 -0.00000 39 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.02373 40 4XX -0.00212 0.00472 0.01188 -0.00228 0.00000 41 4YY 0.00135 -0.00264 -0.00539 0.00156 -0.00000 42 4ZZ 0.00011 0.00008 -0.00047 0.00009 0.00000 43 4XY 0.00005 -0.00034 0.00075 0.00033 0.00000 44 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 45 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00931 46 4 C 1S -0.00338 0.00582 0.00675 0.00479 -0.00000 47 2S 0.00582 -0.01213 -0.01312 -0.01096 0.00000 48 2PX -0.00595 0.01427 -0.00023 0.02975 0.00000 49 2PY -0.00622 0.01276 0.02922 -0.00589 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.12710 51 3S 0.02460 -0.03692 -0.06534 -0.02103 0.00000 52 3PX -0.00928 0.01489 0.00882 0.01756 0.00000 53 3PY -0.01176 0.01693 0.01921 0.00531 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.10674 55 4XX -0.00005 -0.00006 0.00148 -0.00180 0.00000 56 4YY -0.00004 0.00003 -0.00180 0.00200 -0.00000 57 4ZZ -0.00039 0.00048 0.00035 -0.00004 0.00000 58 4XY 0.00033 -0.00103 -0.00034 -0.00035 0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00065 60 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00080 61 5 C 1S -0.00343 0.00844 0.00254 0.01550 -0.00000 62 2S 0.00876 -0.01926 -0.00476 -0.03889 0.00000 63 2PX -0.00727 0.01762 0.00800 0.02642 -0.00000 64 2PY -0.01299 0.03403 0.00391 0.04578 -0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.01406 66 3S -0.00482 -0.00599 -0.04613 -0.03766 0.00000 67 3PX -0.00421 0.01140 0.05226 0.01363 -0.00000 68 3PY 0.00997 -0.00727 0.01549 -0.03202 0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.01623 70 4XX 0.00128 -0.00253 0.00117 -0.00513 0.00000 71 4YY -0.00208 0.00456 -0.00145 0.01193 -0.00000 72 4ZZ 0.00007 0.00014 -0.00006 -0.00019 0.00000 73 4XY -0.00042 0.00066 -0.00006 0.00323 -0.00000 74 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.01048 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00591 76 6 C 1S 0.01713 -0.03500 0.01625 -0.07839 0.00000 77 2S -0.03510 0.06200 -0.03923 0.16387 -0.00000 78 2PX -0.01766 0.03214 0.00153 0.06783 -0.00000 79 2PY 0.07891 -0.16104 0.07391 -0.30533 0.00000 80 2PZ -0.00000 0.00000 -0.00000 0.00000 0.22316 81 3S 0.01158 0.01334 0.02420 0.09427 -0.00000 82 3PX 0.00370 0.00711 0.03154 -0.01363 -0.00000 83 3PY 0.01035 -0.03361 0.04102 -0.08512 0.00000 84 3PZ -0.00000 0.00000 -0.00000 0.00000 0.14349 85 4XX 0.00278 -0.00661 0.00724 -0.00973 0.00000 86 4YY -0.00619 0.01078 -0.00455 0.00274 -0.00000 87 4ZZ 0.00180 -0.00424 0.00036 -0.00585 0.00000 88 4XY 0.00232 -0.00494 -0.01095 -0.00859 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00300 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.01243 91 7 H 1S 0.01284 -0.02667 0.02898 -0.03840 0.00000 92 2S 0.01551 -0.02819 0.05730 -0.06999 0.00000 93 8 C 1S 0.00193 -0.00522 0.00135 -0.00974 0.00000 94 2S -0.00477 0.01141 -0.00402 0.02238 -0.00000 95 2PX -0.00017 0.00101 0.00184 0.00443 0.00000 96 2PY 0.00994 -0.02327 0.00703 -0.04240 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 -0.01936 98 3S -0.01281 0.02651 0.00737 0.06808 -0.00000 99 3PX -0.00422 0.00700 -0.01969 0.03042 -0.00000 100 3PY 0.00709 -0.01451 -0.00391 -0.03578 0.00000 101 3PZ -0.00000 0.00000 0.00000 0.00000 -0.02069 102 4XX 0.00011 -0.00071 0.00074 -0.00080 0.00000 103 4YY 0.00039 -0.00054 0.00033 -0.00188 0.00000 104 4ZZ 0.00001 -0.00018 -0.00036 0.00001 -0.00000 105 4XY 0.00067 -0.00174 -0.00002 -0.00242 0.00000 106 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00193 107 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00100 108 9 O 1S 0.00043 -0.00066 0.00075 -0.00175 0.00000 109 2S -0.00076 0.00122 0.00074 0.00142 -0.00000 110 2PX 0.00085 0.00057 0.00151 -0.00445 -0.00000 111 2PY 0.00172 0.00203 0.00066 -0.00689 0.00000 112 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00896 113 3S -0.00331 0.00573 -0.01707 0.02247 -0.00000 114 3PX -0.00023 0.00209 -0.00237 0.00239 -0.00000 115 3PY 0.00024 0.00340 0.00305 -0.00210 0.00000 116 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.01353 117 4XX 0.00020 -0.00026 0.00079 -0.00134 0.00000 118 4YY 0.00001 -0.00012 0.00084 -0.00054 0.00000 119 4ZZ -0.00002 -0.00008 0.00073 -0.00067 0.00000 120 4XY 0.00029 -0.00051 0.00066 -0.00142 0.00000 121 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00003 122 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00026 123 10 H 1S 0.00331 -0.00835 0.00209 -0.01295 0.00000 124 2S 0.00646 -0.01600 0.00715 -0.03421 0.00000 125 11 H 1S -0.00099 0.00226 0.00274 0.00324 -0.00000 126 2S 0.00235 -0.00419 -0.00041 -0.00450 0.00000 127 12 H 1S -0.00812 0.01882 0.03439 -0.00898 -0.00000 128 2S -0.01296 0.02742 0.06859 -0.01321 -0.00000 129 13 H 1S 0.01276 -0.02728 -0.03492 0.03297 -0.00000 130 2S 0.01604 -0.02901 -0.06424 0.06768 -0.00000 131 14 H 1S -0.06086 0.11555 -0.19824 -0.18122 0.00000 132 2S -0.01449 0.02752 -0.17437 -0.15530 0.00000 6 7 8 9 10 6 3S 0.25184 7 3PX -0.02074 0.04049 8 3PY -0.00037 -0.00159 0.05372 9 3PZ 0.00000 -0.00000 -0.00000 0.14902 10 4XX 0.00006 0.00136 -0.00391 -0.00000 0.00114 11 4YY 0.00027 -0.00306 0.00244 -0.00000 -0.00054 12 4ZZ -0.01172 0.00105 0.00079 -0.00000 0.00010 13 4XY 0.00656 -0.00444 -0.00329 0.00000 0.00021 14 4XZ 0.00000 0.00000 0.00000 0.00356 -0.00000 15 4YZ -0.00000 0.00000 -0.00000 0.00393 0.00000 16 2 C 1S 0.00653 -0.00945 0.00648 -0.00000 -0.00587 17 2S 0.02085 0.03788 -0.00633 -0.00000 0.01050 18 2PX -0.10828 -0.07143 0.05735 -0.00000 -0.00264 19 2PY 0.07345 0.02835 0.01622 -0.00000 0.00866 20 2PZ -0.00000 -0.00000 -0.00000 0.13408 -0.00000 21 3S -0.01436 0.03217 0.00475 -0.00000 0.00783 22 3PX -0.01651 -0.01986 0.02202 -0.00000 -0.00146 23 3PY 0.02089 0.00589 0.00986 0.00000 0.00111 24 3PZ -0.00000 -0.00000 -0.00000 0.08705 -0.00000 25 4XX 0.01031 0.00053 -0.00314 0.00000 0.00023 26 4YY -0.00722 -0.00272 0.00342 -0.00000 -0.00049 27 4ZZ -0.00212 -0.00142 0.00003 0.00000 -0.00040 28 4XY -0.00403 -0.00265 -0.00135 -0.00000 0.00047 29 4XZ 0.00000 0.00000 0.00000 -0.00850 -0.00000 30 4YZ 0.00000 0.00000 -0.00000 0.00198 0.00000 31 3 C 1S -0.00675 0.00130 -0.00862 0.00000 -0.00149 32 2S -0.00622 -0.01238 0.01120 -0.00000 0.00323 33 2PX 0.04794 0.02726 -0.03429 0.00000 -0.00796 34 2PY -0.02309 -0.01574 -0.00686 0.00000 -0.00515 35 2PZ 0.00000 0.00000 0.00000 -0.02552 -0.00000 36 3S 0.01526 -0.01394 -0.00053 0.00000 0.00394 37 3PX 0.01113 0.00545 -0.00279 0.00000 -0.00284 38 3PY 0.00366 0.00312 0.00374 -0.00000 -0.00128 39 3PZ -0.00000 0.00000 -0.00000 -0.02467 -0.00000 40 4XX 0.00544 0.00443 -0.00153 0.00000 0.00023 41 4YY -0.00420 -0.00231 0.00053 -0.00000 -0.00019 42 4ZZ -0.00008 -0.00005 -0.00033 0.00000 -0.00017 43 4XY 0.00010 -0.00006 0.00165 0.00000 0.00043 44 4XZ -0.00000 0.00000 -0.00000 -0.00352 -0.00000 45 4YZ 0.00000 0.00000 -0.00000 -0.00670 0.00000 46 4 C 1S 0.02582 0.00889 0.00834 -0.00000 0.00002 47 2S -0.03535 -0.01126 -0.01052 0.00000 -0.00016 48 2PX 0.03701 -0.01096 0.01793 0.00000 -0.00168 49 2PY 0.03400 0.02509 -0.00920 -0.00000 0.00196 50 2PZ -0.00000 0.00000 -0.00000 -0.10190 -0.00000 51 3S -0.06043 -0.02053 -0.01177 0.00000 0.00074 52 3PX 0.01686 -0.00182 0.00377 0.00000 -0.00198 53 3PY 0.02400 0.00632 0.00227 -0.00000 0.00143 54 3PZ -0.00000 0.00000 -0.00000 -0.08240 -0.00000 55 4XX 0.00044 0.00158 -0.00161 0.00000 -0.00009 56 4YY 0.00101 -0.00133 0.00195 -0.00000 0.00017 57 4ZZ 0.00128 0.00030 0.00021 0.00000 -0.00002 58 4XY -0.00013 -0.00022 0.00077 -0.00000 0.00018 59 4XZ -0.00000 -0.00000 -0.00000 -0.00012 -0.00000 60 4YZ -0.00000 0.00000 -0.00000 -0.00017 0.00000 61 5 C 1S 0.00461 -0.00866 0.00757 -0.00000 0.00040 62 2S -0.02376 0.01044 -0.02258 0.00000 -0.00050 63 2PX -0.00395 0.00237 -0.00032 0.00000 0.00111 64 2PY 0.04917 -0.01212 0.02775 -0.00000 0.00180 65 2PZ -0.00000 0.00000 -0.00000 -0.02142 0.00000 66 3S -0.04069 0.00986 -0.04189 0.00000 -0.00141 67 3PX 0.01145 0.01071 0.00206 0.00000 -0.00100 68 3PY -0.01944 0.00883 -0.01813 0.00000 0.00201 69 3PZ 0.00000 -0.00000 0.00000 -0.01762 0.00000 70 4XX -0.00432 0.00058 -0.00224 0.00000 0.00027 71 4YY 0.00530 -0.00113 0.00455 -0.00000 -0.00045 72 4ZZ 0.00072 -0.00039 0.00037 0.00000 0.00006 73 4XY 0.00068 0.00068 0.00030 0.00000 -0.00020 74 4XZ 0.00000 0.00000 -0.00000 -0.00754 -0.00000 75 4YZ -0.00000 0.00000 -0.00000 -0.00389 0.00000 76 6 C 1S 0.00884 0.00615 -0.00756 0.00000 0.00265 77 2S 0.01742 -0.00451 0.03494 -0.00000 -0.00676 78 2PX 0.06626 0.00875 0.02208 -0.00000 -0.00741 79 2PY -0.15104 0.03156 -0.09618 0.00000 0.01077 80 2PZ 0.00000 -0.00000 0.00000 0.14747 -0.00000 81 3S -0.03714 0.01609 0.00473 -0.00000 -0.00510 82 3PX 0.02339 0.00843 -0.00264 -0.00000 -0.00135 83 3PY -0.01043 0.00682 -0.01600 0.00000 0.00317 84 3PZ 0.00000 -0.00000 0.00000 0.09585 -0.00000 85 4XX -0.00895 0.00257 -0.00380 0.00000 0.00055 86 4YY 0.01107 -0.00221 0.00108 -0.00000 -0.00016 87 4ZZ -0.00185 -0.00012 -0.00108 0.00000 0.00022 88 4XY -0.00235 -0.00250 -0.00253 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00163 -0.00000 90 4YZ -0.00000 0.00000 -0.00000 -0.00861 0.00000 91 7 H 1S -0.06320 0.00796 -0.01923 0.00000 0.00430 92 2S -0.04419 0.01156 -0.02162 0.00000 0.00519 93 8 C 1S -0.00300 0.00115 -0.00268 0.00000 0.00019 94 2S 0.01503 -0.00032 0.01001 -0.00000 -0.00051 95 2PX 0.00519 -0.01488 0.00186 0.00000 -0.00022 96 2PY -0.06223 0.01599 -0.03587 0.00000 0.00046 97 2PZ 0.00000 0.00000 0.00000 -0.01962 0.00000 98 3S 0.04097 -0.00889 0.03454 -0.00000 -0.00188 99 3PX 0.00945 -0.00793 0.01148 0.00000 -0.00052 100 3PY -0.04449 0.01067 -0.02977 0.00000 0.00088 101 3PZ 0.00000 0.00000 0.00000 -0.01747 0.00000 102 4XX 0.00168 -0.00090 0.00121 0.00000 -0.00003 103 4YY -0.00320 0.00083 -0.00232 0.00000 0.00007 104 4ZZ -0.00024 -0.00030 -0.00009 -0.00000 -0.00002 105 4XY 0.00344 -0.00196 0.00188 -0.00000 -0.00006 106 4XZ -0.00000 0.00000 -0.00000 -0.00125 0.00000 107 4YZ 0.00000 -0.00000 0.00000 0.00097 -0.00000 108 9 O 1S -0.00133 0.00606 -0.00245 0.00000 0.00014 109 2S -0.00202 -0.00974 0.00201 0.00000 -0.00027 110 2PX -0.05471 0.03636 -0.03147 0.00000 0.00065 111 2PY -0.08495 0.01914 -0.05055 0.00000 0.00105 112 2PZ 0.00000 -0.00000 0.00000 0.00205 -0.00000 113 3S 0.01632 -0.02523 0.01558 -0.00000 -0.00058 114 3PX -0.02997 0.01999 -0.01712 0.00000 0.00041 115 3PY -0.05528 0.01446 -0.03265 0.00000 0.00073 116 3PZ 0.00000 -0.00000 0.00000 0.00723 -0.00000 117 4XX -0.00417 0.00258 -0.00263 0.00000 0.00003 118 4YY 0.00241 -0.00025 0.00126 -0.00000 -0.00001 119 4ZZ -0.00058 0.00030 -0.00051 0.00000 0.00000 120 4XY -0.00343 0.00041 -0.00209 0.00000 0.00006 121 4XZ 0.00000 -0.00000 0.00000 -0.00033 -0.00000 122 4YZ -0.00000 0.00000 -0.00000 -0.00002 0.00000 123 10 H 1S -0.00187 -0.00644 -0.00172 0.00000 -0.00021 124 2S 0.00643 -0.00930 -0.00055 0.00000 0.00005 125 11 H 1S 0.01521 0.00025 0.00188 -0.00000 0.00046 126 2S 0.01727 0.00174 0.00413 -0.00000 0.00096 127 12 H 1S 0.03570 0.02156 -0.01772 0.00000 -0.00198 128 2S 0.03514 0.02989 -0.02059 0.00000 -0.00172 129 13 H 1S -0.05381 -0.01338 0.00556 -0.00000 -0.00275 130 2S -0.04668 -0.02114 0.01541 -0.00000 -0.00569 131 14 H 1S 0.10541 -0.06469 -0.06117 0.00000 0.00403 132 2S 0.03393 -0.05194 -0.04641 0.00000 0.00370 11 12 13 14 15 11 4YY 0.00108 12 4ZZ 0.00011 0.00091 13 4XY 0.00015 -0.00026 0.00172 14 4XZ -0.00000 -0.00000 -0.00000 0.00043 15 4YZ -0.00000 -0.00000 -0.00000 -0.00020 0.00048 16 2 C 1S 0.00219 0.00184 0.00349 -0.00000 -0.00000 17 2S -0.00589 -0.00428 -0.00653 0.00000 0.00000 18 2PX 0.00891 0.00553 0.00817 -0.00000 -0.00000 19 2PY -0.00974 -0.00262 0.00877 -0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.00000 0.01150 -0.00327 21 3S -0.00493 -0.00207 -0.00866 0.00000 0.00000 22 3PX 0.00328 0.00105 0.00274 -0.00000 -0.00000 23 3PY -0.00214 -0.00074 0.00249 -0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00771 -0.00270 25 4XX -0.00028 -0.00042 0.00054 -0.00000 0.00000 26 4YY 0.00068 0.00021 -0.00052 0.00000 -0.00000 27 4ZZ 0.00019 0.00028 0.00027 -0.00000 0.00000 28 4XY -0.00015 0.00023 0.00087 -0.00000 -0.00000 29 4XZ 0.00000 0.00000 -0.00000 0.00006 -0.00039 30 4YZ -0.00000 -0.00000 0.00000 0.00029 -0.00005 31 3 C 1S 0.00072 0.00010 -0.00154 0.00000 -0.00000 32 2S -0.00114 0.00011 0.00345 -0.00000 0.00000 33 2PX 0.00239 0.00037 -0.00558 0.00000 0.00000 34 2PY 0.00178 0.00032 -0.00456 0.00000 -0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00922 -0.00637 36 3S -0.00286 -0.00007 0.00400 -0.00000 0.00000 37 3PX 0.00136 0.00021 -0.00189 -0.00000 0.00000 38 3PY -0.00066 -0.00021 -0.00331 0.00000 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00620 -0.00499 40 4XX -0.00044 -0.00018 -0.00017 0.00000 0.00000 41 4YY 0.00034 0.00010 -0.00018 0.00000 -0.00000 42 4ZZ 0.00009 0.00004 -0.00008 0.00000 -0.00000 43 4XY -0.00014 -0.00006 0.00010 -0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00000 -0.00033 0.00005 45 4YZ -0.00000 -0.00000 0.00000 -0.00024 0.00008 46 4 C 1S -0.00005 -0.00040 0.00035 -0.00000 -0.00000 47 2S 0.00005 0.00046 -0.00113 0.00000 0.00000 48 2PX 0.00147 0.00014 0.00052 -0.00000 -0.00000 49 2PY -0.00206 -0.00027 -0.00002 -0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00104 -0.00021 51 3S 0.00092 0.00117 -0.00085 -0.00000 -0.00000 52 3PX 0.00116 -0.00012 -0.00038 0.00000 -0.00000 53 3PY -0.00213 -0.00049 -0.00112 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00042 55 4XX 0.00015 -0.00002 0.00019 -0.00000 0.00000 56 4YY -0.00013 -0.00000 0.00010 -0.00000 0.00000 57 4ZZ -0.00001 0.00000 -0.00002 0.00000 -0.00000 58 4XY 0.00009 -0.00003 0.00039 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00023 -0.00040 60 4YZ 0.00000 -0.00000 -0.00000 -0.00043 0.00032 61 5 C 1S -0.00111 0.00002 -0.00172 0.00000 0.00000 62 2S 0.00244 0.00027 0.00384 -0.00000 -0.00000 63 2PX -0.00478 -0.00027 -0.00614 0.00000 0.00000 64 2PY -0.00668 0.00053 -0.00661 0.00000 0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00524 0.00932 66 3S 0.00194 0.00077 0.00350 -0.00000 -0.00000 67 3PX -0.00090 -0.00020 -0.00265 0.00000 -0.00000 68 3PY -0.00268 0.00093 -0.00163 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00390 0.00614 70 4XX -0.00009 0.00007 -0.00021 -0.00000 0.00000 71 4YY 0.00024 -0.00017 -0.00012 0.00000 -0.00000 72 4ZZ -0.00015 0.00003 -0.00009 0.00000 0.00000 73 4XY 0.00041 -0.00008 0.00015 0.00000 -0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00010 -0.00032 75 4YZ -0.00000 0.00000 0.00000 -0.00005 -0.00024 76 6 C 1S -0.00612 0.00182 0.00257 -0.00000 0.00000 77 2S 0.01091 -0.00424 -0.00474 0.00000 -0.00000 78 2PX 0.00705 -0.00215 0.01160 -0.00000 -0.00000 79 2PY -0.00484 0.00640 0.00574 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00224 0.01188 81 3S 0.00807 -0.00159 -0.00674 0.00000 -0.00000 82 3PX 0.00100 -0.00061 0.00419 -0.00000 -0.00000 83 3PY -0.00136 0.00112 0.00267 -0.00000 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 -0.00195 0.00785 85 4XX -0.00034 0.00026 -0.00043 0.00000 0.00000 86 4YY 0.00009 -0.00044 0.00041 -0.00000 -0.00000 87 4ZZ -0.00042 0.00028 0.00019 0.00000 0.00000 88 4XY 0.00039 0.00017 0.00111 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00006 0.00031 90 4YZ -0.00000 0.00000 -0.00000 -0.00035 0.00001 91 7 H 1S -0.00180 0.00089 -0.00844 0.00000 0.00000 92 2S -0.00420 0.00110 -0.00623 0.00000 0.00000 93 8 C 1S 0.00045 -0.00009 0.00039 -0.00000 -0.00000 94 2S -0.00085 -0.00001 -0.00088 0.00000 0.00000 95 2PX 0.00008 0.00009 -0.00042 0.00000 -0.00000 96 2PY 0.00211 0.00006 0.00223 -0.00000 -0.00000 97 2PZ -0.00000 -0.00000 -0.00000 -0.00103 0.00068 98 3S -0.00031 -0.00070 -0.00209 0.00000 0.00000 99 3PX 0.00012 -0.00028 -0.00077 0.00000 -0.00000 100 3PY 0.00021 0.00057 0.00087 -0.00000 -0.00000 101 3PZ -0.00000 -0.00000 -0.00000 -0.00083 0.00022 102 4XX 0.00011 -0.00006 0.00006 0.00000 -0.00000 103 4YY -0.00005 0.00008 0.00006 -0.00000 -0.00000 104 4ZZ 0.00005 0.00000 0.00001 -0.00000 0.00000 105 4XY 0.00030 -0.00002 0.00031 -0.00000 -0.00000 106 4XZ -0.00000 -0.00000 -0.00000 -0.00019 0.00027 107 4YZ -0.00000 0.00000 0.00000 0.00028 -0.00044 108 9 O 1S -0.00002 0.00012 0.00003 -0.00000 0.00000 109 2S -0.00002 -0.00017 0.00011 0.00000 -0.00000 110 2PX -0.00096 0.00039 -0.00044 -0.00000 0.00000 111 2PY -0.00177 0.00105 -0.00112 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00277 -0.00438 113 3S 0.00004 -0.00039 -0.00052 0.00000 0.00000 114 3PX -0.00076 0.00024 -0.00054 -0.00000 0.00000 115 3PY -0.00142 0.00069 -0.00086 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00227 -0.00328 117 4XX -0.00002 0.00003 0.00006 -0.00000 0.00000 118 4YY 0.00002 -0.00001 0.00002 -0.00000 -0.00000 119 4ZZ 0.00000 0.00001 0.00004 -0.00000 0.00000 120 4XY -0.00002 0.00003 -0.00000 -0.00000 -0.00000 121 4XZ -0.00000 0.00000 0.00000 0.00010 -0.00017 122 4YZ -0.00000 -0.00000 -0.00000 -0.00002 0.00003 123 10 H 1S 0.00123 -0.00008 0.00124 -0.00000 -0.00000 124 2S 0.00193 -0.00016 0.00266 -0.00000 -0.00000 125 11 H 1S 0.00019 0.00005 0.00123 -0.00000 -0.00000 126 2S 0.00062 -0.00007 0.00331 -0.00000 -0.00000 127 12 H 1S -0.00034 -0.00013 -0.00147 0.00000 0.00000 128 2S -0.00115 -0.00045 -0.00272 0.00000 0.00000 129 13 H 1S 0.00555 0.00074 -0.00765 0.00000 -0.00000 130 2S 0.00670 0.00119 -0.00573 0.00000 -0.00000 131 14 H 1S 0.00178 -0.00606 0.01563 -0.00000 -0.00000 132 2S 0.00172 -0.00217 0.01400 -0.00000 -0.00000 16 17 18 19 20 16 2 C 1S 2.05290 17 2S -0.06452 0.33278 18 2PX -0.00006 -0.00135 0.42402 19 2PY 0.00080 0.00530 -0.00082 0.42730 20 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.31945 21 3S -0.16947 0.26152 0.00067 -0.01336 0.00000 22 3PX -0.00069 0.00543 0.13362 0.00157 -0.00000 23 3PY 0.00310 -0.02503 0.00063 0.12669 -0.00000 24 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.21282 25 4XX -0.01657 -0.00396 -0.00841 0.00995 -0.00000 26 4YY -0.02050 0.00273 0.01015 -0.01824 0.00000 27 4ZZ -0.01127 -0.01607 -0.00016 0.00073 -0.00000 28 4XY 0.00104 -0.00176 0.01347 0.01138 -0.00000 29 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00142 30 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00763 31 3 C 1S 0.01697 -0.03438 -0.05850 -0.05413 0.00000 32 2S -0.03428 0.06014 0.12457 0.10875 -0.00000 33 2PX 0.05971 -0.12104 -0.16890 -0.16447 0.00000 34 2PY 0.05288 -0.11229 -0.16947 -0.13501 0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00000 0.21456 36 3S 0.00508 0.02387 0.07017 0.11675 -0.00000 37 3PX 0.00566 -0.03142 -0.02354 -0.04624 -0.00000 38 3PY 0.00898 -0.01973 -0.07640 -0.02808 0.00000 39 3PZ -0.00000 0.00000 -0.00000 0.00000 0.14140 40 4XX -0.00220 0.00340 -0.00897 0.00832 0.00000 41 4YY -0.00144 0.00112 0.00359 -0.01196 0.00000 42 4ZZ 0.00187 -0.00432 -0.00398 -0.00473 0.00000 43 4XY -0.00575 0.01133 0.00845 0.00619 -0.00000 44 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00915 45 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00772 46 4 C 1S -0.00318 0.00873 0.00616 0.01359 -0.00000 47 2S 0.00874 -0.02065 -0.01974 -0.03524 0.00000 48 2PX -0.00275 0.00606 0.00885 0.00252 -0.00000 49 2PY -0.01476 0.03865 0.02400 0.04708 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00364 51 3S -0.00686 -0.00742 0.04670 -0.05475 0.00000 52 3PX 0.00881 -0.01021 -0.02665 -0.03024 0.00000 53 3PY -0.00174 0.01430 -0.00534 0.04083 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.01999 55 4XX 0.00049 -0.00071 -0.00097 -0.00152 -0.00000 56 4YY -0.00130 0.00288 0.00550 0.00688 -0.00000 57 4ZZ 0.00016 0.00003 -0.00045 -0.00040 0.00000 58 4XY -0.00176 0.00388 0.00567 0.00606 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00537 60 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01024 61 5 C 1S -0.00337 0.00600 -0.00180 0.00808 -0.00000 62 2S 0.00576 -0.01242 0.00391 -0.01681 0.00000 63 2PX 0.00195 -0.00451 -0.03088 -0.01281 0.00000 64 2PY -0.00940 0.02135 -0.01339 0.02567 -0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.12682 66 3S 0.02489 -0.03509 0.00609 -0.05355 0.00000 67 3PX 0.00399 -0.00574 -0.06120 -0.01525 0.00000 68 3PY -0.01435 0.01824 -0.01217 0.00003 -0.00000 69 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.09565 70 4XX -0.00022 0.00072 -0.00143 0.00021 0.00000 71 4YY 0.00027 -0.00095 0.00148 -0.00040 -0.00000 72 4ZZ -0.00039 0.00048 -0.00003 0.00025 0.00000 73 4XY -0.00012 0.00042 0.00290 0.00097 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00006 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00267 76 6 C 1S -0.00312 0.00865 -0.01091 0.00974 -0.00000 77 2S 0.00855 -0.02033 0.03180 -0.02360 0.00000 78 2PX 0.00911 -0.02227 0.02722 -0.01308 0.00000 79 2PY -0.01243 0.03278 -0.03498 0.03053 -0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00226 81 3S -0.00725 -0.00652 -0.02163 -0.06604 0.00000 82 3PX -0.00620 0.00104 -0.02190 -0.00315 0.00000 83 3PY -0.00315 0.01278 -0.02316 0.03706 -0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.01359 85 4XX -0.00098 0.00244 -0.00506 0.00196 0.00000 86 4YY 0.00019 -0.00031 -0.00112 0.00108 -0.00000 87 4ZZ 0.00015 0.00006 0.00056 -0.00014 0.00000 88 4XY 0.00194 -0.00408 0.00914 -0.00418 0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00068 90 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.01103 91 7 H 1S -0.00842 0.01916 -0.03349 0.01273 -0.00000 92 2S -0.01197 0.02466 -0.05726 0.02361 -0.00000 93 8 C 1S 0.00018 -0.00009 0.00035 -0.00038 0.00000 94 2S -0.00002 -0.00032 -0.00102 -0.00073 0.00000 95 2PX 0.00057 -0.00108 -0.00326 -0.00160 0.00000 96 2PY 0.00201 -0.00499 -0.00104 -0.00727 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 -0.02940 98 3S 0.00339 -0.00374 -0.01150 0.00779 -0.00000 99 3PX 0.00018 -0.00042 0.02414 0.00390 0.00000 100 3PY -0.00024 -0.00119 0.00090 -0.00899 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02463 102 4XX 0.00030 -0.00053 -0.00045 -0.00040 0.00000 103 4YY -0.00009 0.00033 -0.00034 0.00052 0.00000 104 4ZZ 0.00011 -0.00024 0.00026 -0.00037 -0.00000 105 4XY 0.00027 -0.00055 0.00068 -0.00050 -0.00000 106 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00484 107 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00678 108 9 O 1S -0.00012 0.00045 -0.00103 0.00032 -0.00000 109 2S 0.00042 -0.00145 -0.00083 -0.00126 0.00000 110 2PX -0.00171 0.00308 -0.00251 0.00192 -0.00000 111 2PY -0.00376 0.00736 -0.00337 0.00621 0.00000 112 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.06641 113 3S -0.00016 -0.00039 0.02232 0.00162 -0.00000 114 3PX -0.00158 0.00304 0.00300 0.00283 -0.00000 115 3PY -0.00294 0.00599 -0.00492 0.00667 0.00000 116 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.05605 117 4XX -0.00006 0.00007 -0.00095 -0.00007 -0.00000 118 4YY 0.00010 -0.00014 -0.00109 -0.00009 0.00000 119 4ZZ 0.00006 -0.00013 -0.00097 -0.00011 0.00000 120 4XY -0.00009 0.00021 -0.00059 0.00030 0.00000 121 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00222 122 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00046 123 10 H 1S 0.00164 -0.00358 0.00015 -0.00338 0.00000 124 2S 0.00182 -0.00347 -0.00211 -0.00217 0.00000 125 11 H 1S -0.00818 0.01897 0.02488 0.02508 -0.00000 126 2S -0.01278 0.02680 0.04707 0.04988 -0.00000 127 12 H 1S 0.01279 -0.02752 -0.04620 -0.01379 0.00000 128 2S 0.01596 -0.02880 -0.09446 -0.02148 0.00000 129 13 H 1S -0.06056 0.11508 0.05692 -0.26352 0.00000 130 2S -0.01349 0.02556 0.04978 -0.23073 0.00000 131 14 H 1S 0.01287 -0.02759 0.04809 0.00636 -0.00000 132 2S 0.01596 -0.02875 0.09434 0.01898 -0.00000 21 22 23 24 25 21 3S 0.23049 22 3PX 0.00431 0.04834 23 3PY -0.02201 0.00134 0.04198 24 3PZ 0.00000 -0.00000 -0.00000 0.14296 25 4XX -0.00477 -0.00209 0.00289 -0.00000 0.00123 26 4YY 0.00498 0.00251 -0.00504 0.00000 -0.00093 27 4ZZ -0.01144 -0.00029 0.00142 -0.00000 0.00031 28 4XY -0.00262 0.00314 0.00304 -0.00000 0.00015 29 4XZ 0.00000 -0.00000 -0.00000 -0.00088 -0.00000 30 4YZ -0.00000 -0.00000 0.00000 0.00484 0.00000 31 3 C 1S 0.00544 -0.00928 -0.00454 0.00000 -0.00252 32 2S 0.02169 0.02348 0.02847 -0.00000 0.00325 33 2PX -0.11723 -0.04412 -0.04434 -0.00000 0.01001 34 2PY -0.06991 -0.07890 -0.02267 0.00000 -0.00616 35 2PZ 0.00000 0.00000 0.00000 0.13885 -0.00000 36 3S -0.00847 0.00549 0.02931 -0.00000 0.00484 37 3PX -0.03014 -0.00436 -0.01162 -0.00000 0.00280 38 3PY -0.00521 -0.02979 -0.00330 0.00000 -0.00172 39 3PZ 0.00000 -0.00000 0.00000 0.09260 -0.00000 40 4XX 0.00015 -0.00203 0.00156 0.00000 0.00092 41 4YY 0.00280 0.00074 -0.00327 0.00000 -0.00072 42 4ZZ -0.00219 -0.00063 -0.00116 0.00000 -0.00017 43 4XY 0.01091 0.00376 0.00124 0.00000 -0.00033 44 4XZ -0.00000 0.00000 -0.00000 -0.00593 0.00000 45 4YZ -0.00000 0.00000 0.00000 -0.00562 0.00000 46 4 C 1S -0.00660 0.00710 -0.00390 0.00000 0.00137 47 2S -0.00701 -0.01532 -0.00438 0.00000 -0.00279 48 2PX 0.04074 0.01630 0.01143 -0.00000 -0.00093 49 2PY 0.04076 0.04295 0.00698 -0.00000 0.00533 50 2PZ -0.00000 -0.00000 -0.00000 -0.01518 -0.00000 51 3S 0.00882 0.00728 -0.01210 0.00000 -0.00416 52 3PX 0.00341 -0.00355 -0.00289 0.00000 -0.00070 53 3PY 0.01752 0.00755 0.00988 -0.00000 0.00216 54 3PZ -0.00000 0.00000 -0.00000 -0.02157 -0.00000 55 4XX -0.00173 0.00097 -0.00086 -0.00000 0.00028 56 4YY 0.00304 0.00127 0.00228 -0.00000 -0.00006 57 4ZZ -0.00007 0.00009 -0.00027 0.00000 0.00008 58 4XY 0.00496 0.00307 0.00193 0.00000 -0.00020 59 4XZ -0.00000 -0.00000 -0.00000 0.00417 -0.00000 60 4YZ -0.00000 0.00000 -0.00000 -0.00685 0.00000 61 5 C 1S 0.02303 -0.00285 0.00922 -0.00000 -0.00029 62 2S -0.03281 0.00406 -0.01161 0.00000 0.00078 63 2PX -0.00921 -0.01501 -0.00591 0.00000 0.00103 64 2PY 0.04615 -0.00215 0.01047 -0.00000 -0.00016 65 2PZ -0.00000 0.00000 -0.00000 -0.10135 0.00000 66 3S -0.05127 0.00748 -0.01164 0.00000 0.00107 67 3PX -0.00593 -0.02060 -0.00537 0.00000 0.00081 68 3PY 0.02236 -0.00108 0.00028 -0.00000 0.00079 69 3PZ -0.00000 0.00000 -0.00000 -0.07462 -0.00000 70 4XX 0.00159 -0.00100 -0.00004 0.00000 0.00001 71 4YY -0.00044 0.00088 0.00061 -0.00000 -0.00019 72 4ZZ 0.00113 -0.00008 0.00020 0.00000 0.00001 73 4XY 0.00060 0.00233 0.00040 -0.00000 0.00013 74 4XZ -0.00000 -0.00000 -0.00000 -0.00013 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00129 -0.00000 76 6 C 1S -0.00741 -0.00527 -0.00752 0.00000 0.00049 77 2S -0.00545 0.01650 0.00425 -0.00000 -0.00107 78 2PX -0.05718 0.03220 -0.00256 0.00000 0.00046 79 2PY 0.02194 -0.02997 -0.00951 0.00000 0.00085 80 2PZ -0.00000 0.00000 0.00000 -0.01413 0.00000 81 3S 0.01404 -0.00156 -0.01035 0.00000 -0.00142 82 3PX -0.01303 0.00006 -0.00433 0.00000 0.00099 83 3PY 0.00872 -0.01259 0.00264 -0.00000 0.00115 84 3PZ -0.00000 0.00000 -0.00000 -0.01653 0.00000 85 4XX 0.00249 -0.00313 -0.00017 0.00000 0.00002 86 4YY -0.00117 0.00061 0.00064 -0.00000 0.00027 87 4ZZ -0.00009 -0.00002 -0.00036 0.00000 -0.00003 88 4XY -0.00555 0.00304 -0.00162 0.00000 -0.00005 89 4XZ 0.00000 -0.00000 0.00000 -0.00101 0.00000 90 4YZ 0.00000 0.00000 -0.00000 -0.00757 -0.00000 91 7 H 1S 0.04061 -0.02625 0.00243 0.00000 -0.00020 92 2S 0.03431 -0.03363 0.00013 0.00000 0.00080 93 8 C 1S -0.00508 -0.00028 -0.00360 0.00000 0.00023 94 2S 0.00380 0.00144 0.00305 -0.00000 -0.00053 95 2PX 0.00477 -0.00157 -0.00598 0.00000 -0.00022 96 2PY -0.01269 -0.00059 0.00246 -0.00000 0.00059 97 2PZ 0.00000 0.00000 -0.00000 -0.01755 -0.00000 98 3S 0.00486 -0.00502 0.00514 -0.00000 -0.00182 99 3PX 0.00172 0.00916 0.00112 0.00000 -0.00014 100 3PY -0.00438 0.00185 0.00071 -0.00000 0.00055 101 3PZ 0.00000 0.00000 -0.00000 -0.01494 -0.00000 102 4XX -0.00080 -0.00092 -0.00069 0.00000 0.00004 103 4YY 0.00042 0.00040 0.00043 0.00000 -0.00000 104 4ZZ -0.00026 0.00006 -0.00024 -0.00000 -0.00001 105 4XY -0.00083 -0.00040 -0.00145 -0.00000 -0.00005 106 4XZ 0.00000 0.00000 0.00000 -0.00400 -0.00000 107 4YZ -0.00000 -0.00000 0.00000 0.00535 -0.00000 108 9 O 1S -0.00255 0.00269 -0.00047 -0.00000 -0.00008 109 2S 0.00493 -0.00660 0.00287 -0.00000 0.00014 110 2PX -0.00233 0.00852 0.01613 -0.00000 0.00019 111 2PY 0.01722 0.00882 0.01828 -0.00000 -0.00007 112 2PZ -0.00000 -0.00000 -0.00000 0.05649 -0.00000 113 3S 0.00962 0.00073 -0.00049 0.00000 0.00039 114 3PX 0.00061 0.00754 0.00958 -0.00000 0.00018 115 3PY 0.01295 0.00521 0.01396 -0.00000 -0.00017 116 3PZ -0.00000 -0.00000 -0.00000 0.04605 0.00000 117 4XX -0.00040 0.00032 0.00101 -0.00000 -0.00000 118 4YY -0.00043 -0.00067 -0.00053 0.00000 -0.00002 119 4ZZ -0.00029 -0.00032 0.00000 -0.00000 -0.00001 120 4XY 0.00048 -0.00005 0.00038 0.00000 0.00001 121 4XZ -0.00000 -0.00000 -0.00000 0.00206 -0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00050 -0.00000 123 10 H 1S -0.00385 -0.00188 -0.00456 0.00000 -0.00007 124 2S -0.00693 -0.00485 -0.00859 0.00000 0.00022 125 11 H 1S 0.03815 0.02596 0.01081 -0.00000 0.00043 126 2S 0.03496 0.03238 0.01451 -0.00000 0.00096 127 12 H 1S -0.05149 -0.01123 -0.00723 0.00000 0.00926 128 2S -0.04496 -0.02434 -0.00938 0.00000 0.00789 129 13 H 1S 0.10660 0.01835 -0.08555 0.00000 -0.00955 130 2S 0.03326 0.01419 -0.06698 0.00000 -0.00842 131 14 H 1S -0.05407 0.01353 -0.00275 -0.00000 0.00634 132 2S -0.04736 0.02570 0.00074 -0.00000 0.00320 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00010 0.00091 28 4XY -0.00030 0.00011 0.00119 29 4XZ 0.00000 -0.00000 -0.00000 0.00070 30 4YZ -0.00000 -0.00000 -0.00000 0.00010 0.00026 31 3 C 1S -0.00113 0.00187 -0.00567 0.00000 0.00000 32 2S 0.00128 -0.00430 0.01125 -0.00000 -0.00000 33 2PX -0.00586 0.00513 -0.00906 -0.00000 0.00000 34 2PY 0.01110 0.00366 -0.00591 0.00000 -0.00000 35 2PZ -0.00000 -0.00000 0.00000 0.00969 0.00832 36 3S -0.00211 -0.00220 0.01020 -0.00000 -0.00000 37 3PX -0.00094 0.00126 -0.00199 -0.00000 -0.00000 38 3PY 0.00270 0.00060 -0.00314 0.00000 -0.00000 39 3PZ -0.00000 -0.00000 0.00000 0.00696 0.00536 40 4XX -0.00105 -0.00012 -0.00013 -0.00000 0.00000 41 4YY 0.00099 -0.00009 -0.00019 0.00000 -0.00000 42 4ZZ -0.00004 0.00028 -0.00043 -0.00000 0.00000 43 4XY 0.00004 -0.00043 0.00021 -0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00027 45 4YZ -0.00000 0.00000 0.00000 0.00039 -0.00000 46 4 C 1S -0.00217 0.00015 -0.00039 -0.00000 0.00000 47 2S 0.00498 0.00003 0.00054 0.00000 -0.00000 48 2PX 0.00107 0.00014 -0.00034 -0.00000 -0.00000 49 2PY -0.01191 0.00033 -0.00274 0.00000 0.00000 50 2PZ 0.00000 -0.00000 0.00000 0.01028 0.00498 51 3S 0.00524 -0.00002 0.00172 -0.00000 -0.00000 52 3PX 0.00178 0.00032 -0.00190 -0.00000 -0.00000 53 3PY -0.00451 0.00000 -0.00059 0.00000 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00753 0.00296 55 4XX -0.00043 0.00007 -0.00020 -0.00000 0.00000 56 4YY 0.00014 -0.00016 0.00045 -0.00000 -0.00000 57 4ZZ -0.00017 0.00004 -0.00010 0.00000 0.00000 58 4XY -0.00013 -0.00011 0.00017 0.00000 0.00000 59 4XZ 0.00000 -0.00000 -0.00000 0.00012 0.00002 60 4YZ -0.00000 0.00000 -0.00000 -0.00032 -0.00031 61 5 C 1S 0.00023 -0.00037 -0.00015 0.00000 -0.00000 62 2S -0.00081 0.00045 0.00042 -0.00000 0.00000 63 2PX -0.00096 0.00000 -0.00239 0.00000 0.00000 64 2PY -0.00023 -0.00006 -0.00060 0.00000 0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00043 0.00068 66 3S 0.00033 0.00128 0.00045 -0.00000 -0.00000 67 3PX -0.00032 0.00006 -0.00288 0.00000 0.00000 68 3PY -0.00191 -0.00019 0.00022 -0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00037 0.00003 70 4XX -0.00018 0.00000 0.00012 -0.00000 -0.00000 71 4YY 0.00047 -0.00003 -0.00025 0.00000 -0.00000 72 4ZZ -0.00003 0.00000 0.00001 -0.00000 0.00000 73 4XY -0.00024 0.00001 -0.00010 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00069 0.00018 75 4YZ -0.00000 0.00000 0.00000 0.00019 -0.00011 76 6 C 1S -0.00129 0.00016 0.00178 -0.00000 0.00000 77 2S 0.00324 0.00001 -0.00368 0.00000 -0.00000 78 2PX 0.00225 -0.00020 -0.00337 0.00000 -0.00000 79 2PY -0.00687 0.00021 0.00869 -0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00000 -0.01166 0.00026 81 3S 0.00246 -0.00002 -0.00493 0.00000 -0.00000 82 3PX -0.00072 -0.00023 -0.00159 0.00000 0.00000 83 3PY -0.00320 -0.00007 0.00245 -0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00806 -0.00039 85 4XX -0.00035 -0.00004 0.00020 -0.00000 0.00000 86 4YY -0.00002 -0.00004 -0.00014 0.00000 0.00000 87 4ZZ -0.00006 0.00004 0.00017 -0.00000 0.00000 88 4XY 0.00017 0.00017 0.00046 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00010 0.00009 90 4YZ -0.00000 0.00000 0.00000 0.00042 -0.00013 91 7 H 1S -0.00216 -0.00016 0.00154 -0.00000 0.00000 92 2S -0.00344 -0.00038 0.00123 -0.00000 0.00000 93 8 C 1S -0.00051 0.00001 0.00008 -0.00000 0.00000 94 2S 0.00124 0.00003 -0.00026 0.00000 -0.00000 95 2PX 0.00069 0.00010 -0.00016 0.00000 -0.00000 96 2PY -0.00124 -0.00018 0.00069 -0.00000 0.00000 97 2PZ 0.00000 0.00000 -0.00000 0.00021 -0.00045 98 3S 0.00354 -0.00018 -0.00125 0.00000 -0.00000 99 3PX 0.00031 0.00001 -0.00008 -0.00000 -0.00000 100 3PY -0.00106 0.00009 0.00080 -0.00000 0.00000 101 3PZ 0.00000 0.00000 -0.00000 0.00038 -0.00046 102 4XX -0.00005 -0.00000 -0.00005 -0.00000 0.00000 103 4YY -0.00004 0.00001 0.00008 -0.00000 0.00000 104 4ZZ 0.00002 0.00001 -0.00000 -0.00000 -0.00000 105 4XY 0.00011 0.00001 0.00008 -0.00000 -0.00000 106 4XZ -0.00000 -0.00000 -0.00000 0.00006 0.00002 107 4YZ 0.00000 -0.00000 -0.00000 0.00003 0.00000 108 9 O 1S 0.00006 0.00003 0.00011 -0.00000 -0.00000 109 2S -0.00011 -0.00010 -0.00023 0.00000 0.00000 110 2PX -0.00080 -0.00020 0.00033 -0.00000 0.00000 111 2PY -0.00056 -0.00017 0.00068 -0.00000 0.00000 112 2PZ 0.00000 0.00000 -0.00000 0.00016 -0.00011 113 3S -0.00045 -0.00001 -0.00038 0.00000 0.00000 114 3PX -0.00062 -0.00010 0.00017 -0.00000 0.00000 115 3PY -0.00023 -0.00016 0.00043 -0.00000 0.00000 116 3PZ 0.00000 0.00000 -0.00000 -0.00007 0.00002 117 4XX -0.00002 -0.00002 0.00003 -0.00000 0.00000 118 4YY 0.00004 0.00001 -0.00001 0.00000 -0.00000 119 4ZZ 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 120 4XY -0.00005 -0.00001 0.00004 -0.00000 0.00000 121 4XZ 0.00000 0.00000 -0.00000 0.00001 -0.00002 122 4YZ -0.00000 -0.00000 -0.00000 0.00002 0.00001 123 10 H 1S 0.00031 0.00003 0.00026 -0.00000 -0.00000 124 2S -0.00027 0.00004 0.00057 -0.00000 0.00000 125 11 H 1S -0.00277 -0.00011 -0.00014 0.00000 0.00000 126 2S -0.00386 -0.00038 0.00115 -0.00000 0.00000 127 12 H 1S -0.00646 0.00074 -0.00035 -0.00000 0.00000 128 2S -0.00689 0.00119 -0.00331 -0.00000 0.00000 129 13 H 1S 0.01548 -0.00610 -0.00658 0.00000 -0.00000 130 2S 0.01404 -0.00215 -0.00590 0.00000 -0.00000 131 14 H 1S -0.00353 0.00075 0.00706 -0.00000 0.00000 132 2S -0.00221 0.00118 0.00855 -0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05263 32 2S -0.06322 0.32922 33 2PX -0.00119 -0.00433 0.42471 34 2PY 0.00041 -0.00007 -0.00126 0.42019 35 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.33087 36 3S -0.16946 0.25941 0.01047 0.00614 -0.00000 37 3PX -0.00193 0.02278 0.12537 -0.01157 -0.00000 38 3PY 0.00128 -0.00934 -0.00081 0.12760 -0.00000 39 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.22211 40 4XX -0.02039 0.00255 0.01432 -0.01377 0.00000 41 4YY -0.01683 -0.00355 -0.00645 0.01164 -0.00000 42 4ZZ -0.01128 -0.01601 -0.00068 -0.00002 -0.00000 43 4XY 0.00150 -0.00258 -0.01506 -0.00988 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00765 45 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00263 46 4 C 1S 0.01702 -0.03457 0.01772 -0.07805 0.00000 47 2S -0.03494 0.06138 -0.03220 0.16598 -0.00000 48 2PX -0.01695 0.03747 0.00109 0.07427 -0.00000 49 2PY 0.07827 -0.15927 0.06675 -0.30465 0.00000 50 2PZ -0.00000 0.00000 -0.00000 0.00000 0.21738 51 3S 0.01178 0.01248 -0.06232 0.07626 -0.00000 52 3PX -0.00942 0.01006 0.02425 0.07472 -0.00000 53 3PY 0.00941 -0.03654 0.00909 -0.08192 0.00000 54 3PZ -0.00000 0.00000 -0.00000 0.00000 0.14132 55 4XX 0.00268 -0.00670 0.00720 -0.01093 0.00000 56 4YY -0.00615 0.01093 -0.00682 0.00339 -0.00000 57 4ZZ 0.00179 -0.00419 0.00213 -0.00543 0.00000 58 4XY 0.00242 -0.00441 -0.01123 -0.00512 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00313 60 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.01243 61 5 C 1S -0.00330 0.00842 -0.00862 0.01279 -0.00000 62 2S 0.00857 -0.01936 0.02012 -0.03285 0.00000 63 2PX 0.01184 -0.02990 0.02622 -0.03485 0.00000 64 2PY -0.00913 0.02280 -0.01322 0.02858 -0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.02248 66 3S -0.00868 -0.00097 0.05736 0.00093 -0.00000 67 3PX -0.00215 -0.00385 0.04870 0.03319 -0.00000 68 3PY 0.00905 -0.00914 0.01676 -0.02714 0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.02708 70 4XX 0.00046 -0.00095 -0.00040 -0.00044 -0.00000 71 4YY -0.00120 0.00288 -0.00204 0.00638 -0.00000 72 4ZZ 0.00007 0.00016 0.00008 -0.00009 -0.00000 73 4XY 0.00169 -0.00346 0.00280 -0.00895 0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.01156 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00072 76 6 C 1S -0.00335 0.00570 -0.00807 0.00160 0.00000 77 2S 0.00577 -0.01188 0.01624 -0.00472 -0.00000 78 2PX 0.00808 -0.01806 0.02092 -0.01740 0.00000 79 2PY -0.00312 0.00586 -0.01670 -0.02677 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.12975 81 3S 0.02281 -0.03311 0.06479 0.01160 -0.00000 82 3PX 0.01313 -0.01986 0.02008 -0.01007 0.00000 83 3PY -0.00654 0.00846 -0.00864 -0.00632 -0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.10400 85 4XX 0.00019 -0.00074 -0.00001 -0.00162 0.00000 86 4YY -0.00027 0.00069 0.00019 0.00183 -0.00000 87 4ZZ -0.00040 0.00049 -0.00034 -0.00015 0.00000 88 4XY -0.00023 0.00066 -0.00097 -0.00202 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00039 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00043 91 7 H 1S -0.00100 0.00230 -0.00383 0.00182 -0.00000 92 2S 0.00284 -0.00490 0.00145 -0.00555 0.00000 93 8 C 1S 0.00233 -0.00673 0.00307 -0.01086 0.00000 94 2S -0.00585 0.01440 -0.00611 0.02649 -0.00000 95 2PX -0.00430 0.00726 -0.00174 0.01752 -0.00000 96 2PY 0.00773 -0.01815 0.01138 -0.03239 0.00000 97 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.01433 98 3S -0.01606 0.03364 -0.03094 0.08510 -0.00000 99 3PX 0.00295 -0.00370 -0.00747 -0.02640 0.00000 100 3PY 0.00373 -0.00845 0.01362 -0.02140 0.00000 101 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.01118 102 4XX 0.00066 -0.00164 0.00081 -0.00218 0.00000 103 4YY -0.00043 0.00083 -0.00040 0.00135 -0.00000 104 4ZZ -0.00007 -0.00011 0.00004 0.00022 -0.00000 105 4XY -0.00051 0.00092 -0.00087 0.00201 -0.00000 106 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00003 107 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00210 108 9 O 1S -0.00057 0.00124 -0.00105 0.00280 -0.00000 109 2S 0.00072 -0.00159 0.00276 -0.00185 0.00000 110 2PX 0.00276 -0.00342 0.00342 -0.01202 0.00000 111 2PY -0.00509 0.01066 -0.00437 0.01555 -0.00000 112 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.01507 113 3S 0.00604 -0.01091 0.00320 -0.03943 0.00000 114 3PX 0.00255 -0.00351 0.00210 -0.01505 0.00000 115 3PY -0.00478 0.01031 -0.00664 0.01851 -0.00000 116 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.01282 117 4XX -0.00019 0.00039 0.00018 0.00109 -0.00000 118 4YY -0.00035 0.00051 -0.00015 0.00204 -0.00000 119 4ZZ -0.00028 0.00036 -0.00008 0.00171 -0.00000 120 4XY -0.00012 0.00011 -0.00010 0.00042 -0.00000 121 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00029 122 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00039 123 10 H 1S -0.00074 0.00053 -0.00053 0.00333 -0.00000 124 2S 0.00116 -0.00422 0.00096 -0.00276 0.00000 125 11 H 1S 0.01252 -0.02674 -0.01118 -0.04612 0.00000 126 2S 0.01634 -0.02973 -0.02611 -0.09557 0.00000 127 12 H 1S -0.06091 0.11565 0.25546 -0.08205 0.00000 128 2S -0.01455 0.02761 0.22411 -0.06837 -0.00000 129 13 H 1S 0.01286 -0.02734 0.01829 0.04412 -0.00000 130 2S 0.01614 -0.02900 0.03070 0.08816 -0.00000 131 14 H 1S -0.00813 0.01898 -0.02746 -0.02241 0.00000 132 2S -0.01282 0.02733 -0.05611 -0.04042 0.00000 36 37 38 39 40 36 3S 0.23561 37 3PX 0.01773 0.04105 38 3PY -0.00066 -0.00458 0.04648 39 3PZ -0.00000 -0.00000 -0.00000 0.15057 40 4XX 0.00451 0.00418 -0.00341 0.00000 0.00166 41 4YY -0.00403 -0.00204 0.00298 -0.00000 -0.00085 42 4ZZ -0.01149 -0.00131 0.00037 -0.00000 -0.00008 43 4XY -0.00361 -0.00405 -0.00216 0.00000 -0.00036 44 4XZ 0.00000 0.00000 0.00000 -0.00492 -0.00000 45 4YZ 0.00000 0.00000 -0.00000 0.00155 0.00000 46 4 C 1S 0.00485 -0.00230 -0.01189 0.00000 0.00279 47 2S 0.02456 -0.01055 0.03831 -0.00000 -0.00677 48 2PX 0.01280 0.01181 0.03526 -0.00000 -0.00733 49 2PY -0.14507 0.01724 -0.08640 0.00000 0.00971 50 2PZ 0.00000 -0.00000 0.00000 0.13862 -0.00000 51 3S -0.02602 -0.01677 0.00334 0.00000 -0.00707 52 3PX 0.00205 0.00905 0.02831 -0.00000 -0.00345 53 3PY -0.02545 0.00171 -0.01767 0.00000 0.00320 54 3PZ 0.00000 -0.00000 0.00000 0.09084 -0.00000 55 4XX -0.00659 0.00177 -0.00398 0.00000 0.00057 56 4YY 0.00906 -0.00096 0.00156 -0.00000 -0.00030 57 4ZZ -0.00215 0.00059 -0.00113 0.00000 0.00024 58 4XY -0.00663 -0.00309 -0.00182 0.00000 -0.00048 59 4XZ 0.00000 0.00000 0.00000 0.00277 0.00000 60 4YZ -0.00000 0.00000 -0.00000 -0.00851 0.00000 61 5 C 1S 0.00100 0.00488 0.00714 -0.00000 -0.00092 62 2S -0.01661 -0.00131 -0.01874 0.00000 0.00236 63 2PX -0.01511 0.00142 -0.01110 0.00000 0.00515 64 2PY 0.06106 -0.00025 0.04286 -0.00000 -0.00214 65 2PZ -0.00000 0.00000 -0.00000 -0.03291 -0.00000 66 3S 0.00006 0.01026 -0.00625 0.00000 0.00103 67 3PX 0.00429 0.01064 0.01552 0.00000 0.00217 68 3PY -0.00011 0.00316 -0.00098 -0.00000 0.00107 69 3PZ -0.00000 0.00000 -0.00000 -0.02924 -0.00000 70 4XX -0.00216 -0.00022 -0.00110 -0.00000 0.00002 71 4YY 0.00258 0.00010 0.00309 -0.00000 -0.00033 72 4ZZ 0.00049 0.00018 0.00032 -0.00000 -0.00004 73 4XY -0.00402 0.00115 -0.00257 0.00000 0.00021 74 4XZ 0.00000 -0.00000 0.00000 0.00802 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 -0.00002 0.00000 76 6 C 1S 0.02668 -0.01226 0.00361 0.00000 0.00023 77 2S -0.03721 0.01598 -0.00458 -0.00000 -0.00084 78 2PX -0.04940 0.00398 -0.01698 0.00000 0.00023 79 2PY 0.01343 -0.01631 -0.02545 0.00000 0.00155 80 2PZ 0.00000 0.00000 0.00000 -0.10631 -0.00000 81 3S -0.05561 0.02548 0.00248 -0.00000 0.00011 82 3PX -0.02373 0.00153 -0.00621 0.00000 0.00134 83 3PY 0.01443 -0.00561 -0.00410 -0.00000 0.00089 84 3PZ -0.00000 0.00000 -0.00000 -0.08183 -0.00000 85 4XX -0.00010 -0.00052 -0.00105 0.00000 0.00036 86 4YY 0.00141 0.00015 0.00124 -0.00000 -0.00011 87 4ZZ 0.00136 -0.00041 0.00006 0.00000 -0.00003 88 4XY -0.00004 -0.00054 -0.00255 0.00000 -0.00032 89 4XZ -0.00000 0.00000 0.00000 -0.00037 0.00000 90 4YZ -0.00000 0.00000 -0.00000 -0.00026 -0.00000 91 7 H 1S 0.01313 0.00080 0.00365 -0.00000 0.00118 92 2S 0.01388 -0.00268 0.00138 -0.00000 0.00291 93 8 C 1S 0.00009 -0.00579 -0.00405 0.00000 0.00052 94 2S 0.01351 0.00607 0.01418 -0.00000 -0.00127 95 2PX 0.05301 -0.00622 0.03007 -0.00000 -0.00061 96 2PY -0.04979 0.00521 -0.03044 0.00000 0.00212 97 2PZ 0.00000 0.00000 0.00000 -0.01292 -0.00000 98 3S 0.04460 -0.00246 0.04233 -0.00000 -0.00342 99 3PX 0.00228 0.00019 -0.00422 0.00000 0.00039 100 3PY -0.01657 0.00277 -0.01233 0.00000 0.00103 101 3PZ 0.00000 0.00000 0.00000 -0.00892 -0.00000 102 4XX -0.00285 0.00043 -0.00226 0.00000 0.00020 103 4YY 0.00246 -0.00068 0.00176 -0.00000 -0.00011 104 4ZZ 0.00076 -0.00041 0.00037 -0.00000 -0.00002 105 4XY 0.00302 -0.00029 0.00094 -0.00000 -0.00011 106 4XZ -0.00000 0.00000 -0.00000 -0.00037 0.00000 107 4YZ -0.00000 -0.00000 -0.00000 0.00212 0.00000 108 9 O 1S 0.00543 -0.00014 0.00453 -0.00000 -0.00013 109 2S -0.01852 0.00212 -0.01150 0.00000 0.00026 110 2PX -0.05459 0.01059 -0.02083 0.00000 0.00047 111 2PY 0.01550 -0.00674 0.02221 -0.00000 -0.00160 112 2PZ 0.00000 -0.00000 -0.00000 0.01448 0.00000 113 3S -0.00917 -0.00023 -0.01594 0.00000 0.00110 114 3PX -0.02866 0.00548 -0.01169 0.00000 0.00039 115 3PY 0.01050 -0.00494 0.01707 -0.00000 -0.00144 116 3PZ -0.00000 -0.00000 -0.00000 0.01223 0.00000 117 4XX -0.00273 0.00064 -0.00057 0.00000 -0.00002 118 4YY 0.00090 -0.00005 0.00051 -0.00000 -0.00004 119 4ZZ 0.00056 -0.00022 0.00066 -0.00000 -0.00004 120 4XY 0.00108 -0.00051 0.00088 -0.00000 -0.00001 121 4XZ -0.00000 0.00000 -0.00000 0.00032 0.00000 122 4YZ -0.00000 0.00000 -0.00000 0.00028 0.00000 123 10 H 1S 0.01043 0.00084 0.00403 -0.00000 0.00009 124 2S 0.00395 -0.00087 -0.00353 0.00000 0.00040 125 11 H 1S -0.05018 0.00106 -0.01246 0.00000 -0.00230 126 2S -0.04684 -0.00322 -0.02873 0.00000 -0.00053 127 12 H 1S 0.10395 0.08440 -0.02759 0.00000 0.01393 128 2S 0.03306 0.06687 -0.01978 -0.00000 0.01261 129 13 H 1S -0.05614 0.00977 0.00881 -0.00000 -0.00636 130 2S -0.04979 0.01267 0.02042 -0.00000 -0.00732 131 14 H 1S 0.03479 -0.01217 -0.02643 0.00000 -0.00266 132 2S 0.03273 -0.01812 -0.03341 0.00000 -0.00336 41 42 43 44 45 41 4YY 0.00117 42 4ZZ 0.00028 0.00091 43 4XY 0.00016 0.00016 0.00130 44 4XZ -0.00000 -0.00000 -0.00000 0.00029 45 4YZ -0.00000 -0.00000 -0.00000 0.00012 0.00061 46 4 C 1S -0.00635 0.00186 0.00224 -0.00000 0.00000 47 2S 0.01111 -0.00433 -0.00482 0.00000 -0.00000 48 2PX 0.00546 -0.00086 0.01099 -0.00000 -0.00000 49 2PY -0.00423 0.00652 0.00825 -0.00000 0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00271 0.01168 51 3S 0.01020 -0.00171 -0.00216 0.00000 -0.00000 52 3PX 0.00311 -0.00023 0.00227 -0.00000 -0.00000 53 3PY -0.00120 0.00141 0.00232 -0.00000 0.00000 54 3PZ 0.00000 -0.00000 -0.00000 -0.00131 0.00840 55 4XX -0.00021 0.00024 -0.00009 -0.00000 0.00000 56 4YY 0.00010 -0.00043 0.00039 0.00000 -0.00000 57 4ZZ -0.00044 0.00028 0.00016 -0.00000 0.00000 58 4XY 0.00040 0.00020 0.00106 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 -0.00007 -0.00033 60 4YZ -0.00000 0.00000 -0.00000 0.00032 0.00006 61 5 C 1S 0.00023 0.00006 0.00178 -0.00000 -0.00000 62 2S -0.00041 0.00018 -0.00371 0.00000 0.00000 63 2PX 0.00009 -0.00000 -0.00912 0.00000 -0.00000 64 2PY -0.00063 0.00032 0.00437 -0.00000 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00099 0.01053 66 3S -0.00067 0.00019 -0.00446 0.00000 0.00000 67 3PX -0.00033 -0.00037 -0.00320 0.00000 -0.00000 68 3PY -0.00101 0.00064 0.00168 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00109 0.00694 70 4XX 0.00024 -0.00002 -0.00006 0.00000 -0.00000 71 4YY 0.00004 -0.00007 0.00012 0.00000 -0.00000 72 4ZZ -0.00005 0.00003 0.00017 -0.00000 -0.00000 73 4XY -0.00017 0.00015 0.00044 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00008 0.00045 75 4YZ -0.00000 -0.00000 -0.00000 0.00012 -0.00001 76 6 C 1S -0.00027 -0.00040 -0.00017 0.00000 0.00000 77 2S 0.00075 0.00048 0.00059 -0.00000 -0.00000 78 2PX 0.00001 0.00006 0.00091 -0.00000 0.00000 79 2PY -0.00154 -0.00023 0.00216 -0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00000 -0.00092 -0.00073 81 3S 0.00135 0.00112 0.00035 -0.00000 -0.00000 82 3PX -0.00041 0.00033 0.00008 -0.00000 0.00000 83 3PY -0.00104 -0.00042 0.00192 -0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00010 -0.00079 85 4XX -0.00014 -0.00002 -0.00031 0.00000 0.00000 86 4YY -0.00001 0.00000 0.00015 -0.00000 0.00000 87 4ZZ 0.00001 -0.00000 0.00001 -0.00000 -0.00000 88 4XY 0.00016 0.00001 0.00002 -0.00000 -0.00000 89 4XZ -0.00000 -0.00000 -0.00000 -0.00006 0.00022 90 4YZ 0.00000 -0.00000 -0.00000 0.00025 0.00059 91 7 H 1S -0.00058 0.00005 -0.00067 0.00000 0.00000 92 2S -0.00141 -0.00003 -0.00194 0.00000 0.00000 93 8 C 1S 0.00036 -0.00018 -0.00046 0.00000 -0.00000 94 2S -0.00050 0.00003 0.00080 -0.00000 0.00000 95 2PX 0.00027 -0.00054 -0.00014 0.00000 -0.00000 96 2PY -0.00003 0.00001 -0.00223 0.00000 0.00000 97 2PZ 0.00000 -0.00000 0.00000 0.00059 0.00135 98 3S 0.00070 -0.00089 0.00068 0.00000 -0.00000 99 3PX -0.00039 0.00019 -0.00006 -0.00000 -0.00000 100 3PY -0.00044 0.00025 -0.00071 0.00000 0.00000 101 3PZ 0.00000 -0.00000 0.00000 0.00059 0.00095 102 4XX -0.00001 0.00001 -0.00023 0.00000 -0.00000 103 4YY 0.00001 -0.00002 0.00014 -0.00000 -0.00000 104 4ZZ 0.00005 -0.00001 -0.00002 0.00000 0.00000 105 4XY 0.00005 -0.00006 0.00007 0.00000 0.00000 106 4XZ 0.00000 -0.00000 -0.00000 0.00005 0.00039 107 4YZ -0.00000 0.00000 0.00000 -0.00008 -0.00048 108 9 O 1S 0.00005 0.00001 0.00004 0.00000 -0.00000 109 2S -0.00020 0.00006 -0.00013 -0.00000 0.00000 110 2PX -0.00057 0.00055 0.00013 -0.00000 0.00000 111 2PY 0.00039 -0.00021 0.00208 -0.00000 -0.00000 112 2PZ -0.00000 0.00000 0.00000 -0.00082 -0.00485 113 3S -0.00042 0.00030 0.00004 -0.00000 0.00000 114 3PX -0.00037 0.00038 0.00030 -0.00000 0.00000 115 3PY 0.00034 -0.00018 0.00170 -0.00000 -0.00000 116 3PZ -0.00000 0.00000 0.00000 -0.00076 -0.00392 117 4XX -0.00002 0.00001 0.00002 0.00000 0.00000 118 4YY 0.00001 -0.00002 -0.00003 0.00000 0.00000 119 4ZZ 0.00002 -0.00002 -0.00003 0.00000 -0.00000 120 4XY 0.00003 -0.00003 0.00001 0.00000 -0.00000 121 4XZ -0.00000 0.00000 0.00000 -0.00002 -0.00018 122 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00006 123 10 H 1S 0.00002 -0.00026 -0.00053 0.00000 0.00000 124 2S 0.00032 -0.00029 -0.00043 0.00000 -0.00000 125 11 H 1S 0.00494 0.00074 0.00803 -0.00000 -0.00000 126 2S 0.00151 0.00122 0.00891 -0.00000 -0.00000 127 12 H 1S -0.00815 -0.00606 -0.00910 0.00000 0.00000 128 2S -0.00720 -0.00216 -0.00818 0.00000 0.00000 129 13 H 1S 0.00917 0.00076 0.00146 0.00000 -0.00000 130 2S 0.00837 0.00121 -0.00159 0.00000 -0.00000 131 14 H 1S 0.00031 -0.00011 0.00025 0.00000 -0.00000 132 2S 0.00048 -0.00040 0.00150 0.00000 -0.00000 46 47 48 49 50 46 4 C 1S 2.05304 47 2S -0.06396 0.33076 48 2PX -0.00005 -0.00093 0.42555 49 2PY -0.00080 -0.00677 -0.00052 0.42804 50 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.32103 51 3S -0.17636 0.27093 -0.04768 0.05922 -0.00000 52 3PX 0.00189 0.01378 0.16153 -0.03148 -0.00000 53 3PY -0.00521 0.02201 -0.00199 0.13042 -0.00000 54 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.21989 55 4XX -0.01879 -0.00047 -0.00662 0.01505 -0.00000 56 4YY -0.01859 -0.00030 0.01163 -0.00803 0.00000 57 4ZZ -0.01121 -0.01613 0.00018 -0.00105 0.00000 58 4XY -0.00229 0.00383 0.01633 0.01126 -0.00000 59 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00538 60 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00511 61 5 C 1S 0.01714 -0.03425 0.07445 -0.02503 0.00000 62 2S -0.03435 0.06003 -0.15147 0.05420 -0.00000 63 2PX -0.07614 0.15325 -0.29321 0.10183 -0.00000 64 2PY 0.02305 -0.04231 0.10149 -0.01067 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.20297 66 3S 0.00836 0.01679 -0.11033 0.00174 0.00000 67 3PX -0.00252 0.01868 -0.02165 -0.01281 -0.00000 68 3PY 0.00089 -0.01940 0.01652 0.03938 -0.00000 69 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.12528 70 4XX -0.00611 0.01044 -0.00179 0.00694 -0.00000 71 4YY 0.00225 -0.00541 0.00715 -0.01002 0.00000 72 4ZZ 0.00189 -0.00433 0.00615 -0.00142 -0.00000 73 4XY 0.00318 -0.00672 0.00878 0.00863 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.01263 75 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00168 76 6 C 1S -0.00343 0.00876 -0.01512 -0.00030 0.00000 77 2S 0.00875 -0.01998 0.03735 0.00065 -0.00000 78 2PX 0.01482 -0.03600 0.04839 -0.00307 0.00000 79 2PY 0.00613 -0.01514 0.01980 0.00574 -0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.03150 81 3S -0.00025 -0.01815 0.07377 0.01578 -0.00000 82 3PX -0.00080 -0.01067 0.01419 0.01448 0.00000 83 3PY 0.01110 -0.01894 0.05416 -0.00370 -0.00000 84 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.03719 85 4XX -0.00200 0.00431 -0.01189 0.00232 -0.00000 86 4YY 0.00129 -0.00236 0.00619 -0.00164 0.00000 87 4ZZ 0.00005 0.00019 0.00000 0.00021 -0.00000 88 4XY 0.00016 -0.00052 -0.00009 -0.00065 -0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00529 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00915 91 7 H 1S -0.00776 0.01725 -0.03319 0.00853 0.00000 92 2S -0.01296 0.02547 -0.07258 0.01740 0.00000 93 8 C 1S -0.00503 0.01046 -0.01032 0.01373 -0.00000 94 2S 0.01129 -0.02353 0.02466 -0.03428 0.00000 95 2PX 0.00994 -0.02185 0.00922 -0.02880 0.00000 96 2PY -0.01108 0.02160 -0.04701 0.02514 -0.00000 97 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.02509 98 3S 0.01721 -0.02834 0.06175 -0.10619 0.00000 99 3PX -0.00027 0.00018 -0.03355 0.02339 -0.00000 100 3PY -0.00086 -0.00081 -0.02607 0.01853 -0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00000 0.01450 102 4XX -0.00137 0.00294 -0.00561 0.00255 -0.00000 103 4YY 0.00072 -0.00136 0.00238 -0.00117 -0.00000 104 4ZZ -0.00002 -0.00004 0.00034 -0.00048 0.00000 105 4XY 0.00195 -0.00411 0.00651 -0.00556 0.00000 106 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00698 107 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00832 108 9 O 1S 0.00116 -0.00250 0.00393 -0.00443 0.00000 109 2S -0.00291 0.00582 -0.00704 0.00532 -0.00000 110 2PX -0.00731 0.01550 -0.01154 0.02288 0.00000 111 2PY 0.00773 -0.01652 0.04389 -0.00892 -0.00000 112 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.07737 113 3S -0.00505 0.01055 -0.03744 0.04891 -0.00000 114 3PX -0.00476 0.01003 -0.00989 0.02452 0.00000 115 3PY 0.00533 -0.01154 0.03942 -0.01341 -0.00000 116 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.06316 117 4XX -0.00005 -0.00015 0.00158 -0.00126 0.00000 118 4YY 0.00024 -0.00048 0.00133 -0.00265 0.00000 119 4ZZ -0.00004 -0.00018 0.00066 -0.00207 0.00000 120 4XY -0.00001 -0.00013 0.00051 -0.00042 -0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00285 122 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00096 123 10 H 1S 0.00538 -0.01226 0.00261 -0.01791 0.00000 124 2S 0.00136 -0.00442 0.01247 -0.00863 0.00000 125 11 H 1S -0.06027 0.11428 0.19796 0.18134 -0.00000 126 2S -0.01272 0.02367 0.16687 0.16146 -0.00000 127 12 H 1S 0.01284 -0.02775 -0.02909 0.03772 -0.00000 128 2S 0.01637 -0.02998 -0.05876 0.06722 -0.00000 129 13 H 1S -0.00834 0.01939 0.00544 -0.03467 0.00000 130 2S -0.01340 0.02868 0.00484 -0.06671 0.00000 131 14 H 1S -0.00071 0.00107 -0.00389 -0.00281 0.00000 132 2S 0.00145 -0.00234 -0.00513 -0.00112 0.00000 51 52 53 54 55 51 3S 0.28475 52 3PX -0.02350 0.07474 53 3PY 0.03366 -0.01304 0.05316 54 3PZ -0.00000 -0.00000 -0.00000 0.15217 55 4XX 0.00228 -0.00272 0.00321 0.00000 0.00115 56 4YY -0.00160 0.00395 -0.00138 -0.00000 -0.00050 57 4ZZ -0.01208 -0.00049 -0.00144 0.00000 0.00007 58 4XY 0.00544 0.00418 0.00288 -0.00000 0.00017 59 4XZ 0.00000 -0.00000 -0.00000 -0.00358 -0.00000 60 4YZ -0.00000 -0.00000 -0.00000 -0.00319 0.00000 61 5 C 1S -0.00018 0.00755 -0.00111 -0.00000 -0.00601 62 2S 0.02585 -0.03051 -0.00041 0.00000 0.01049 63 2PX 0.18961 -0.12179 0.06897 -0.00000 0.00323 64 2PY -0.07315 0.04968 0.03125 -0.00000 -0.00850 65 2PZ 0.00000 -0.00000 -0.00000 0.13607 0.00000 66 3S -0.02365 0.00852 -0.02690 0.00000 0.00638 67 3PX -0.00400 -0.00139 0.00302 -0.00000 0.00024 68 3PY -0.02373 0.01520 0.01065 -0.00000 0.00034 69 3PZ 0.00000 -0.00000 0.00000 0.08509 0.00000 70 4XX 0.01270 -0.00203 0.00280 -0.00000 0.00023 71 4YY -0.00818 0.00368 -0.00287 0.00000 -0.00052 72 4ZZ -0.00258 0.00126 0.00005 -0.00000 -0.00040 73 4XY -0.00619 0.00247 0.00114 0.00000 0.00045 74 4XZ 0.00000 -0.00000 -0.00000 0.00901 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 -0.00087 0.00000 76 6 C 1S -0.00145 -0.00232 0.01059 -0.00000 -0.00135 77 2S -0.01587 0.01454 -0.01322 0.00000 0.00288 78 2PX -0.08434 0.04420 -0.04351 0.00000 0.00777 79 2PY -0.01330 0.00108 -0.02620 0.00000 0.00478 80 2PZ 0.00000 0.00000 0.00000 -0.03392 0.00000 81 3S -0.02128 0.03304 -0.01486 0.00000 0.00357 82 3PX -0.03035 0.01141 -0.00916 0.00000 0.00366 83 3PY -0.02977 0.01277 -0.00569 -0.00000 0.00085 84 3PZ 0.00000 0.00000 0.00000 -0.03287 0.00000 85 4XX 0.00655 -0.00570 0.00115 -0.00000 0.00025 86 4YY -0.00481 0.00351 -0.00021 0.00000 -0.00018 87 4ZZ 0.00045 -0.00015 0.00053 -0.00000 -0.00017 88 4XY -0.00123 0.00107 -0.00290 -0.00000 0.00043 89 4XZ -0.00000 -0.00000 0.00000 0.00332 -0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00692 0.00000 91 7 H 1S 0.04739 -0.03007 0.01862 -0.00000 -0.00194 92 2S 0.04957 -0.04613 0.02452 -0.00000 -0.00090 93 8 C 1S 0.00269 0.00077 0.00817 -0.00000 0.00113 94 2S -0.02287 0.00562 -0.01089 0.00000 -0.00235 95 2PX -0.08487 0.00460 0.02058 -0.00000 -0.00099 96 2PY 0.07656 -0.04618 -0.01008 0.00000 0.00272 97 2PZ -0.00000 0.00000 0.00000 0.01287 0.00000 98 3S -0.05750 0.02145 -0.01524 0.00000 -0.00623 99 3PX 0.00887 -0.02170 0.01613 -0.00000 0.00010 100 3PY 0.01215 -0.00861 -0.00584 0.00000 0.00176 101 3PZ -0.00000 0.00000 0.00000 0.00814 0.00000 102 4XX 0.00725 -0.00517 0.00055 -0.00000 0.00017 103 4YY -0.00703 0.00406 -0.00055 -0.00000 0.00009 104 4ZZ -0.00142 0.00072 0.00050 0.00000 -0.00001 105 4XY -0.00588 -0.00007 -0.00023 0.00000 -0.00007 106 4XZ 0.00000 -0.00000 0.00000 0.00517 0.00000 107 4YZ 0.00000 -0.00000 -0.00000 -0.00579 -0.00000 108 9 O 1S -0.00434 0.00114 0.00615 -0.00000 0.00006 109 2S 0.01702 -0.00195 -0.02016 0.00000 -0.00011 110 2PX 0.08083 -0.00484 -0.02238 0.00000 0.00034 111 2PY -0.07123 0.05768 -0.01214 -0.00000 -0.00142 112 2PZ 0.00000 -0.00000 0.00000 -0.06017 -0.00000 113 3S 0.01067 -0.01596 0.00651 -0.00000 0.00103 114 3PX 0.04331 -0.00205 -0.00594 0.00000 0.00041 115 3PY -0.04844 0.04486 -0.01236 -0.00000 -0.00144 116 3PZ 0.00000 -0.00000 0.00000 -0.04810 -0.00000 117 4XX 0.00295 0.00058 -0.00233 0.00000 -0.00003 118 4YY -0.00056 0.00021 -0.00035 0.00000 -0.00006 119 4ZZ -0.00132 0.00079 -0.00062 0.00000 -0.00003 120 4XY -0.00291 0.00122 0.00011 -0.00000 0.00001 121 4XZ 0.00000 -0.00000 0.00000 -0.00236 -0.00000 122 4YZ 0.00000 -0.00000 0.00000 0.00085 0.00000 123 10 H 1S -0.01727 -0.01785 0.00206 0.00000 0.00013 124 2S -0.00729 -0.01798 0.00258 0.00000 0.00134 125 11 H 1S 0.10575 0.06298 0.06058 -0.00000 0.00385 126 2S 0.03215 0.04479 0.04492 -0.00000 0.00402 127 12 H 1S -0.04874 -0.00717 0.00932 -0.00000 0.00431 128 2S -0.04048 -0.01768 0.01815 -0.00000 0.00557 129 13 H 1S 0.03988 0.01517 -0.02640 0.00000 -0.00049 130 2S 0.03688 0.01911 -0.03355 0.00000 -0.00137 131 14 H 1S 0.01923 -0.00670 -0.00592 0.00000 0.00054 132 2S 0.02105 -0.01144 -0.01009 0.00000 0.00089 56 57 58 59 60 56 4YY 0.00101 57 4ZZ 0.00012 0.00093 58 4XY 0.00022 -0.00024 0.00173 59 4XZ -0.00000 -0.00000 -0.00000 0.00046 60 4YZ -0.00000 -0.00000 -0.00000 -0.00026 0.00052 61 5 C 1S 0.00219 0.00198 0.00333 -0.00000 -0.00000 62 2S -0.00578 -0.00442 -0.00624 0.00000 0.00000 63 2PX -0.00788 -0.00657 -0.00979 0.00000 0.00000 64 2PY 0.00903 0.00263 -0.00814 0.00000 -0.00000 65 2PZ -0.00000 -0.00000 0.00000 -0.01223 0.00506 66 3S -0.00399 -0.00175 -0.01069 0.00000 0.00000 67 3PX -0.00133 -0.00079 -0.00239 0.00000 -0.00000 68 3PY 0.00064 0.00095 -0.00203 0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00789 0.00369 70 4XX -0.00023 -0.00045 0.00048 -0.00000 0.00000 71 4YY 0.00054 0.00026 -0.00027 0.00000 -0.00000 72 4ZZ 0.00021 0.00028 0.00024 -0.00000 -0.00000 73 4XY -0.00011 0.00022 0.00076 -0.00000 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00005 -0.00037 75 4YZ -0.00000 -0.00000 0.00000 0.00015 0.00002 76 6 C 1S 0.00068 0.00006 -0.00153 0.00000 -0.00000 77 2S -0.00101 0.00017 0.00327 -0.00000 0.00000 78 2PX -0.00270 -0.00003 0.00636 -0.00000 -0.00000 79 2PY -0.00195 0.00023 0.00511 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00879 0.00635 81 3S -0.00213 0.00047 0.00446 -0.00000 0.00000 82 3PX -0.00192 -0.00005 0.00315 -0.00000 -0.00000 83 3PY 0.00088 0.00056 0.00420 -0.00000 -0.00000 84 3PZ 0.00000 -0.00000 -0.00000 -0.00565 0.00480 85 4XX -0.00041 -0.00019 -0.00022 0.00000 0.00000 86 4YY 0.00030 0.00010 -0.00009 0.00000 -0.00000 87 4ZZ 0.00008 0.00003 -0.00009 0.00000 -0.00000 88 4XY -0.00014 -0.00005 0.00017 -0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00000 -0.00034 0.00009 90 4YZ -0.00000 -0.00000 -0.00000 -0.00027 0.00017 91 7 H 1S -0.00012 -0.00020 -0.00183 0.00000 0.00000 92 2S -0.00148 -0.00062 -0.00243 0.00000 0.00000 93 8 C 1S -0.00195 -0.00045 0.00202 -0.00000 0.00000 94 2S 0.00396 0.00100 -0.00429 0.00000 -0.00000 95 2PX 0.00183 0.00020 -0.00271 0.00000 -0.00000 96 2PY -0.00532 -0.00090 0.00779 -0.00000 0.00000 97 2PZ 0.00000 -0.00000 -0.00000 -0.00294 0.00215 98 3S 0.00639 0.00139 -0.00404 0.00000 -0.00000 99 3PX -0.00002 -0.00018 -0.00145 0.00000 -0.00000 100 3PY -0.00229 -0.00003 0.00072 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 -0.00000 -0.00163 0.00136 102 4XX -0.00033 -0.00011 0.00041 -0.00000 0.00000 103 4YY 0.00014 -0.00001 -0.00037 0.00000 -0.00000 104 4ZZ -0.00008 0.00001 0.00010 -0.00000 0.00000 105 4XY 0.00015 0.00016 0.00053 -0.00000 -0.00000 106 4XZ 0.00000 -0.00000 -0.00000 -0.00026 0.00006 107 4YZ -0.00000 0.00000 0.00000 0.00051 -0.00023 108 9 O 1S 0.00024 0.00012 -0.00021 0.00000 -0.00000 109 2S -0.00038 -0.00017 0.00055 -0.00000 0.00000 110 2PX -0.00103 -0.00015 0.00066 -0.00000 0.00000 111 2PY 0.00161 0.00024 -0.00314 0.00000 -0.00000 112 2PZ -0.00000 -0.00000 0.00000 0.00296 -0.00077 113 3S -0.00108 -0.00073 -0.00047 0.00000 0.00000 114 3PX -0.00059 -0.00021 -0.00012 -0.00000 0.00000 115 3PY 0.00167 0.00025 -0.00230 0.00000 -0.00000 116 3PZ -0.00000 -0.00000 0.00000 0.00265 -0.00091 117 4XX 0.00000 0.00003 0.00011 -0.00000 -0.00000 118 4YY 0.00007 0.00004 0.00001 -0.00000 -0.00000 119 4ZZ 0.00000 0.00001 0.00000 -0.00000 0.00000 120 4XY -0.00004 -0.00003 0.00002 -0.00000 0.00000 121 4XZ 0.00000 -0.00000 -0.00000 0.00006 0.00002 122 4YZ -0.00000 0.00000 0.00000 0.00002 -0.00004 123 10 H 1S 0.00011 0.00017 0.00183 -0.00000 -0.00000 124 2S -0.00097 -0.00018 0.00495 -0.00000 -0.00000 125 11 H 1S 0.00228 -0.00603 0.01567 -0.00000 -0.00000 126 2S 0.00169 -0.00203 0.01457 -0.00000 -0.00000 127 12 H 1S -0.00143 0.00071 -0.00850 0.00000 0.00000 128 2S -0.00439 0.00114 -0.00717 0.00000 0.00000 129 13 H 1S -0.00190 -0.00011 -0.00163 0.00000 0.00000 130 2S -0.00163 -0.00040 -0.00269 0.00000 0.00000 131 14 H 1S 0.00030 -0.00000 0.00125 -0.00000 -0.00000 132 2S 0.00053 -0.00012 0.00281 -0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05304 62 2S -0.06421 0.33294 63 2PX 0.00077 -0.00142 0.43010 64 2PY 0.00028 -0.00482 0.00134 0.42235 65 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.34163 66 3S -0.18785 0.29303 -0.03329 0.09287 -0.00000 67 3PX 0.00289 -0.00509 0.03900 -0.01077 -0.00000 68 3PY -0.01511 0.03905 -0.01090 0.10080 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.21730 70 4XX -0.01677 -0.00358 0.00813 -0.00927 0.00000 71 4YY -0.01747 -0.00292 -0.00792 0.01115 -0.00000 72 4ZZ -0.01169 -0.01511 -0.00028 0.00026 0.00000 73 4XY 0.00024 -0.00022 -0.01202 -0.00901 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00160 75 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00340 76 6 C 1S 0.01709 -0.03387 0.05874 0.05162 -0.00000 77 2S -0.03403 0.05906 -0.12034 -0.10127 0.00000 78 2PX -0.05751 0.11812 -0.16963 -0.17344 0.00000 79 2PY -0.05395 0.11310 -0.17236 -0.13427 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00000 0.20073 81 3S -0.00451 0.03686 -0.13716 -0.12006 0.00000 82 3PX -0.00652 0.03104 -0.05038 -0.08864 0.00000 83 3PY -0.00016 0.00603 -0.09555 -0.05371 0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00000 0.12521 85 4XX -0.00253 0.00373 0.00857 -0.00812 -0.00000 86 4YY -0.00131 0.00112 -0.00477 0.01041 -0.00000 87 4ZZ 0.00201 -0.00445 0.00480 0.00499 -0.00000 88 4XY -0.00582 0.01147 -0.00962 -0.00700 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00942 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00876 91 7 H 1S 0.01128 -0.02611 0.04431 0.01776 -0.00000 92 2S 0.01768 -0.03361 0.09624 -0.00485 -0.00000 93 8 C 1S 0.01448 -0.02798 0.01570 -0.07359 0.00000 94 2S -0.03015 0.05400 -0.03541 0.15682 -0.00000 95 2PX -0.00912 0.01974 -0.00061 0.05200 -0.00000 96 2PY 0.07040 -0.13978 0.06736 -0.30459 0.00000 97 2PZ -0.00000 0.00000 -0.00000 0.00000 0.09700 98 3S 0.00990 -0.00791 -0.05174 0.15924 -0.00000 99 3PX 0.00034 -0.00305 0.05791 0.03036 -0.00000 100 3PY -0.00328 -0.00067 0.01161 -0.06893 0.00000 101 3PZ 0.00000 0.00000 -0.00000 0.00000 0.05425 102 4XX 0.00442 -0.00939 0.00866 -0.01730 0.00000 103 4YY -0.00811 0.01394 -0.00825 0.01128 -0.00000 104 4ZZ 0.00119 -0.00273 0.00030 -0.00403 0.00000 105 4XY 0.00401 -0.00712 -0.00925 -0.01224 0.00000 106 4XZ -0.00000 0.00000 0.00000 0.00000 0.00632 107 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.01345 108 9 O 1S -0.00196 0.00392 -0.00779 0.00596 -0.00000 109 2S 0.00554 -0.01070 0.01274 -0.01990 0.00000 110 2PX -0.00062 -0.00634 0.01160 -0.00758 0.00000 111 2PY -0.03440 0.06420 -0.04561 0.11292 -0.00000 112 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.05836 113 3S -0.00158 0.00009 0.06997 0.00598 -0.00000 114 3PX -0.00558 0.00603 0.01572 0.01558 0.00000 115 3PY -0.02553 0.04900 -0.04363 0.09491 -0.00000 116 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.05905 117 4XX 0.00075 -0.00122 -0.00278 -0.00244 0.00000 118 4YY 0.00045 -0.00015 -0.00311 -0.00004 0.00000 119 4ZZ 0.00019 -0.00008 -0.00165 -0.00144 0.00000 120 4XY 0.00006 0.00000 -0.00030 -0.00235 0.00000 121 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00042 122 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00097 123 10 H 1S 0.01897 -0.03780 -0.00150 -0.07358 0.00000 124 2S 0.02977 -0.05618 -0.01868 -0.14908 0.00000 125 11 H 1S 0.01181 -0.02555 -0.04985 -0.00298 0.00000 126 2S 0.01611 -0.03006 -0.09218 -0.03578 0.00000 127 12 H 1S -0.00792 0.01783 0.03289 -0.01400 0.00000 128 2S -0.01203 0.02512 0.05767 -0.02851 0.00000 129 13 H 1S -0.00078 0.00136 0.00119 -0.00560 0.00000 130 2S 0.00085 -0.00117 0.00145 -0.00736 0.00000 131 14 H 1S -0.00808 0.01841 -0.02447 -0.02649 0.00000 132 2S -0.01210 0.02542 -0.04039 -0.05079 0.00000 66 67 68 69 70 66 3S 0.45865 67 3PX -0.02178 0.02786 68 3PY 0.11637 -0.00758 0.06786 69 3PZ -0.00000 -0.00000 -0.00000 0.14039 70 4XX -0.00580 0.00000 -0.00126 0.00000 0.00125 71 4YY -0.00061 -0.00047 -0.00089 0.00000 -0.00073 72 4ZZ -0.01129 0.00022 -0.00102 0.00000 0.00024 73 4XY -0.00231 -0.00055 -0.00055 0.00000 0.00003 74 4XZ 0.00000 -0.00000 0.00000 0.00100 -0.00000 75 4YZ -0.00000 0.00000 0.00000 -0.00255 0.00000 76 6 C 1S 0.00172 0.00494 -0.00103 -0.00000 -0.00259 77 2S 0.02786 -0.01464 -0.02167 0.00000 0.00334 78 2PX 0.08663 0.00618 -0.04923 -0.00000 -0.01010 79 2PY 0.07271 -0.02217 0.02614 0.00000 0.00629 80 2PZ -0.00000 -0.00000 0.00000 0.12901 0.00000 81 3S 0.03128 -0.00299 0.00160 -0.00000 0.00458 82 3PX -0.00863 0.01427 -0.02400 -0.00000 -0.00255 83 3PY -0.06052 0.00255 -0.01872 0.00000 0.00118 84 3PZ 0.00000 -0.00000 0.00000 0.08106 0.00000 85 4XX -0.00078 0.00067 0.00032 -0.00000 0.00088 86 4YY 0.00405 -0.00042 0.00134 0.00000 -0.00063 87 4ZZ -0.00235 0.00048 0.00103 -0.00000 -0.00018 88 4XY 0.01165 -0.00188 0.00003 -0.00000 -0.00037 89 4XZ -0.00000 -0.00000 -0.00000 0.00593 0.00000 90 4YZ -0.00000 -0.00000 -0.00000 0.00582 0.00000 91 7 H 1S -0.04221 -0.00650 0.01897 -0.00000 0.00923 92 2S -0.08557 0.01130 -0.00056 -0.00000 0.00796 93 8 C 1S -0.00020 0.01993 -0.00014 -0.00000 0.00276 94 2S 0.02615 -0.03361 0.00590 0.00000 -0.00688 95 2PX -0.04649 0.04580 -0.00089 -0.00000 -0.00567 96 2PY -0.17579 -0.00189 -0.07174 0.00000 0.00941 97 2PZ 0.00000 -0.00000 0.00000 0.04365 -0.00000 98 3S -0.06586 -0.00855 -0.02723 0.00000 -0.00877 99 3PX -0.03570 0.00192 -0.00790 -0.00000 -0.00088 100 3PY 0.05726 -0.00775 0.02112 -0.00000 0.00243 101 3PZ -0.00000 -0.00000 -0.00000 0.02445 -0.00000 102 4XX -0.02526 0.00185 -0.00931 0.00000 0.00066 103 4YY 0.02593 -0.00012 0.00942 -0.00000 -0.00054 104 4ZZ -0.00021 0.00200 0.00011 0.00000 0.00013 105 4XY -0.02849 0.00287 -0.01204 0.00000 -0.00011 106 4XZ 0.00000 -0.00000 0.00000 0.00546 -0.00000 107 4YZ -0.00000 0.00000 -0.00000 -0.00920 0.00000 108 9 O 1S 0.00636 -0.00894 -0.01493 0.00000 -0.00066 109 2S -0.00406 0.00915 0.03231 -0.00000 0.00132 110 2PX 0.14240 -0.07770 0.03001 0.00000 0.00302 111 2PY 0.35519 -0.00401 0.16880 -0.00000 -0.00425 112 2PZ -0.00000 0.00000 -0.00000 -0.06589 0.00000 113 3S -0.02895 0.03615 0.04054 -0.00000 0.00112 114 3PX 0.10156 -0.04214 0.02702 0.00000 0.00141 115 3PY 0.25680 -0.00857 0.11904 -0.00000 -0.00334 116 3PZ -0.00000 0.00000 -0.00000 -0.05604 0.00000 117 4XX 0.00759 -0.00488 0.00095 0.00000 0.00006 118 4YY -0.00581 0.00000 -0.00370 0.00000 -0.00003 119 4ZZ 0.00179 0.00047 0.00026 0.00000 -0.00004 120 4XY 0.00666 0.00184 0.00400 -0.00000 -0.00000 121 4XZ -0.00000 0.00000 -0.00000 -0.00191 0.00000 122 4YZ 0.00000 -0.00000 0.00000 0.00009 -0.00000 123 10 H 1S -0.15335 0.01411 -0.05795 0.00000 -0.00079 124 2S -0.21373 0.02455 -0.08483 0.00000 0.00181 125 11 H 1S -0.05955 -0.01287 0.00767 -0.00000 0.00634 126 2S -0.07340 -0.01867 -0.00317 0.00000 0.00355 127 12 H 1S 0.03384 0.02644 0.00923 -0.00000 -0.00020 128 2S 0.02670 0.02989 0.00712 -0.00000 0.00061 129 13 H 1S 0.01598 0.00096 0.00020 -0.00000 -0.00061 130 2S 0.01945 0.00411 -0.00959 0.00000 -0.00144 131 14 H 1S 0.03381 -0.02885 -0.00183 0.00000 0.00028 132 2S 0.02767 -0.03222 -0.00568 0.00000 0.00066 71 72 73 74 75 71 4YY 0.00146 72 4ZZ 0.00018 0.00083 73 4XY -0.00010 0.00003 0.00118 74 4XZ 0.00000 -0.00000 -0.00000 0.00074 75 4YZ -0.00000 -0.00000 -0.00000 0.00006 0.00037 76 6 C 1S -0.00133 0.00190 -0.00566 0.00000 0.00000 77 2S 0.00171 -0.00429 0.01113 -0.00000 -0.00000 78 2PX 0.00572 -0.00457 0.00802 0.00000 -0.00000 79 2PY -0.01197 -0.00365 0.00525 -0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00000 -0.00962 -0.00676 81 3S -0.00163 -0.00266 0.01257 -0.00000 -0.00000 82 3PX 0.00014 -0.00099 0.00356 0.00000 0.00000 83 3PY -0.00219 -0.00010 0.00331 -0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00694 -0.00412 85 4XX -0.00091 -0.00017 -0.00009 -0.00000 0.00000 86 4YY 0.00068 -0.00004 -0.00013 0.00000 -0.00000 87 4ZZ -0.00002 0.00028 -0.00045 -0.00000 0.00000 88 4XY -0.00009 -0.00040 0.00024 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00019 90 4YZ -0.00000 -0.00000 -0.00000 0.00040 0.00016 91 7 H 1S -0.00588 0.00035 0.00018 -0.00000 0.00000 92 2S -0.00641 0.00106 -0.00211 -0.00000 0.00000 93 8 C 1S -0.00764 0.00157 0.00184 -0.00000 0.00000 94 2S 0.01365 -0.00368 -0.00406 0.00000 -0.00000 95 2PX 0.00413 -0.00076 0.00705 -0.00000 -0.00000 96 2PY -0.00626 0.00570 0.00727 -0.00000 0.00000 97 2PZ 0.00000 -0.00000 -0.00000 -0.00180 0.00664 98 3S 0.01523 -0.00123 -0.00309 0.00000 -0.00000 99 3PX 0.00271 -0.00024 -0.00044 0.00000 -0.00000 100 3PY -0.00357 0.00047 0.00282 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 -0.00000 -0.00086 0.00404 102 4XX -0.00022 0.00034 -0.00003 -0.00000 0.00000 103 4YY 0.00003 -0.00050 0.00033 0.00000 -0.00000 104 4ZZ -0.00052 0.00020 0.00024 -0.00000 0.00000 105 4XY 0.00028 0.00024 0.00075 -0.00000 -0.00000 106 4XZ 0.00000 0.00000 -0.00000 0.00028 -0.00058 107 4YZ -0.00000 -0.00000 -0.00000 -0.00011 0.00035 108 9 O 1S -0.00045 -0.00034 0.00097 -0.00000 0.00000 109 2S 0.00099 0.00064 -0.00167 0.00000 -0.00000 110 2PX 0.00167 -0.00040 -0.00475 0.00000 -0.00000 111 2PY -0.00150 -0.00110 0.00612 -0.00000 0.00000 112 2PZ 0.00000 -0.00000 -0.00000 -0.00376 0.01136 113 3S -0.00056 0.00055 -0.00057 -0.00000 0.00000 114 3PX 0.00048 -0.00051 -0.00263 0.00000 -0.00000 115 3PY -0.00023 -0.00105 0.00310 -0.00000 0.00000 116 3PZ 0.00000 -0.00000 -0.00000 -0.00263 0.00729 117 4XX 0.00027 -0.00000 -0.00008 0.00000 -0.00000 118 4YY 0.00003 -0.00002 -0.00019 0.00000 -0.00000 119 4ZZ -0.00009 0.00002 0.00009 -0.00000 0.00000 120 4XY -0.00031 0.00007 0.00052 -0.00000 0.00000 121 4XZ 0.00000 -0.00000 -0.00000 -0.00020 0.00064 122 4YZ -0.00000 0.00000 0.00000 0.00011 -0.00026 123 10 H 1S 0.00419 0.00089 0.00518 -0.00000 -0.00000 124 2S 0.00014 0.00190 0.00651 -0.00000 -0.00000 125 11 H 1S -0.00331 0.00063 0.00628 -0.00000 0.00000 126 2S -0.00225 0.00123 0.00824 -0.00000 0.00000 127 12 H 1S -0.00199 -0.00019 0.00142 -0.00000 0.00000 128 2S -0.00310 -0.00048 0.00130 -0.00000 0.00000 129 13 H 1S 0.00146 -0.00000 -0.00054 0.00000 -0.00000 130 2S 0.00298 -0.00013 -0.00115 0.00000 -0.00000 131 14 H 1S -0.00263 -0.00012 -0.00023 0.00000 0.00000 132 2S -0.00328 -0.00039 0.00062 -0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05310 77 2S -0.06409 0.33134 78 2PX 0.00294 -0.00078 0.43354 79 2PY -0.00101 -0.00440 -0.00641 0.42649 80 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.31767 81 3S -0.17698 0.27144 -0.00254 0.07324 -0.00000 82 3PX 0.00122 -0.02390 0.15579 0.02837 -0.00000 83 3PY -0.00014 0.00485 0.02875 0.12946 -0.00000 84 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.20804 85 4XX -0.02033 0.00222 -0.01351 0.01416 -0.00000 86 4YY -0.01703 -0.00304 0.00644 -0.00977 0.00000 87 4ZZ -0.01127 -0.01603 0.00026 -0.00098 0.00000 88 4XY 0.00165 -0.00306 0.01653 0.01037 -0.00000 89 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00764 90 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00327 91 7 H 1S -0.06144 0.11682 -0.25625 0.08689 -0.00000 92 2S -0.01324 0.02473 -0.20267 0.07285 -0.00000 93 8 C 1S -0.00375 0.00712 0.00499 0.01419 -0.00000 94 2S 0.00845 -0.01694 -0.01112 -0.03378 0.00000 95 2PX -0.00119 0.00260 -0.00123 -0.00253 -0.00000 96 2PY -0.01637 0.03467 0.02475 0.05741 -0.00000 97 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.01970 98 3S 0.01178 -0.01509 -0.00401 -0.08328 0.00000 99 3PX 0.00441 -0.00728 -0.02690 -0.05141 0.00000 100 3PY -0.00942 0.01542 -0.00242 0.04758 -0.00000 101 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00472 102 4XX 0.00033 -0.00049 0.00046 -0.00075 -0.00000 103 4YY -0.00124 0.00265 0.00249 0.00605 -0.00000 104 4ZZ -0.00026 0.00039 0.00043 0.00014 0.00000 105 4XY -0.00149 0.00311 0.00704 0.00611 -0.00000 106 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00464 107 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00889 108 9 O 1S -0.00115 0.00305 -0.00118 0.00452 -0.00000 109 2S 0.00232 -0.00628 0.00707 -0.00584 0.00000 110 2PX -0.00060 0.00299 -0.02312 0.00100 0.00000 111 2PY -0.00922 0.01899 -0.02368 0.02732 -0.00000 112 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.07723 113 3S 0.00605 -0.01400 -0.01496 -0.04377 0.00000 114 3PX 0.00095 -0.00064 -0.02111 -0.00789 0.00000 115 3PY -0.00507 0.01097 -0.01504 0.01668 -0.00000 116 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.05771 117 4XX -0.00031 0.00074 0.00109 0.00226 0.00000 118 4YY 0.00003 -0.00017 0.00112 0.00105 -0.00000 119 4ZZ -0.00010 0.00012 0.00154 0.00126 -0.00000 120 4XY -0.00082 0.00166 -0.00026 0.00285 -0.00000 121 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00291 122 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00023 123 10 H 1S -0.00616 0.01313 0.02371 0.02258 -0.00000 124 2S -0.00974 0.02048 0.05175 0.05668 -0.00000 125 11 H 1S -0.00757 0.01713 0.02796 0.02115 -0.00000 126 2S -0.01319 0.02639 0.06130 0.04589 -0.00000 127 12 H 1S -0.00079 0.00120 0.00455 -0.00057 -0.00000 128 2S 0.00151 -0.00246 0.00467 0.00109 -0.00000 129 13 H 1S -0.00826 0.01914 0.00997 -0.03371 0.00000 130 2S -0.01343 0.02856 0.02360 -0.06215 0.00000 131 14 H 1S 0.01296 -0.02792 0.01131 0.04535 -0.00000 132 2S 0.01672 -0.03049 0.02637 0.08403 -0.00000 81 82 83 84 85 81 3S 0.28025 82 3PX -0.00733 0.07171 83 3PY 0.02057 0.03083 0.07362 84 3PZ -0.00000 -0.00000 -0.00000 0.13762 85 4XX 0.00561 -0.00311 0.00261 -0.00000 0.00159 86 4YY -0.00462 0.00116 -0.00188 0.00000 -0.00075 87 4ZZ -0.01204 0.00107 -0.00065 0.00000 -0.00007 88 4XY -0.00232 0.00581 0.00287 -0.00000 -0.00036 89 4XZ 0.00000 -0.00000 -0.00000 0.00472 -0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00216 0.00000 91 7 H 1S 0.11578 -0.09007 0.01252 0.00000 0.01322 92 2S 0.03271 -0.05452 0.02239 -0.00000 0.01193 93 8 C 1S 0.01995 0.00934 0.01109 -0.00000 0.00181 94 2S -0.04456 -0.02474 -0.02040 0.00000 -0.00372 95 2PX 0.03094 0.02945 0.02536 -0.00000 -0.00051 96 2PY 0.08289 0.03247 0.00280 -0.00000 0.00765 97 2PZ -0.00000 -0.00000 -0.00000 0.01562 -0.00000 98 3S -0.04994 -0.01493 -0.00519 0.00000 -0.00625 99 3PX -0.01922 -0.00759 -0.01520 0.00000 -0.00017 100 3PY 0.04720 -0.00203 -0.01879 0.00000 0.00318 101 3PZ -0.00000 0.00000 0.00000 0.00499 -0.00000 102 4XX -0.00175 0.00382 0.00469 -0.00000 0.00044 103 4YY 0.00552 -0.00071 -0.00215 0.00000 -0.00016 104 4ZZ 0.00174 0.00082 0.00056 0.00000 0.00002 105 4XY 0.00209 0.00638 0.01086 -0.00000 0.00001 106 4XZ -0.00000 -0.00000 -0.00000 0.00263 -0.00000 107 4YZ -0.00000 0.00000 -0.00000 -0.00554 0.00000 108 9 O 1S -0.00493 -0.01331 -0.00631 0.00000 -0.00023 109 2S 0.00930 0.02624 0.00819 -0.00000 0.00027 110 2PX 0.00204 -0.06513 -0.09180 0.00000 0.00094 111 2PY 0.10950 -0.03021 -0.09224 0.00000 -0.00136 112 2PZ -0.00000 0.00000 0.00000 -0.04450 0.00000 113 3S -0.00003 0.03677 0.01534 -0.00000 0.00038 114 3PX -0.00087 -0.04143 -0.05839 0.00000 0.00030 115 3PY 0.06773 -0.02553 -0.06552 0.00000 -0.00161 116 3PZ -0.00000 0.00000 0.00000 -0.03373 0.00000 117 4XX 0.00185 -0.00299 -0.00499 0.00000 0.00002 118 4YY -0.00272 0.00025 0.00302 -0.00000 -0.00006 119 4ZZ 0.00104 0.00052 0.00010 0.00000 -0.00001 120 4XY 0.00616 0.00087 -0.00114 0.00000 0.00015 121 4XZ -0.00000 0.00000 0.00000 -0.00158 -0.00000 122 4YZ 0.00000 -0.00000 -0.00000 0.00001 0.00000 123 10 H 1S 0.02495 0.03399 0.03582 -0.00000 0.00160 124 2S 0.03183 0.05718 0.07155 -0.00000 0.00268 125 11 H 1S 0.03842 0.01758 0.02560 -0.00000 -0.00277 126 2S 0.04138 0.03130 0.04056 -0.00000 -0.00288 127 12 H 1S 0.01813 0.00737 -0.00063 -0.00000 0.00131 128 2S 0.01819 0.01290 -0.00176 -0.00000 0.00263 129 13 H 1S 0.03816 -0.00109 -0.02694 0.00000 -0.00180 130 2S 0.03546 -0.00110 -0.03325 0.00000 -0.00312 131 14 H 1S -0.04957 0.00436 0.01198 -0.00000 -0.00222 132 2S -0.04303 0.01007 0.02343 -0.00000 -0.00074 86 87 88 89 90 86 4YY 0.00106 87 4ZZ 0.00027 0.00091 88 4XY 0.00018 0.00015 0.00143 89 4XZ -0.00000 -0.00000 -0.00000 0.00030 90 4YZ -0.00000 -0.00000 -0.00000 0.00011 0.00067 91 7 H 1S -0.00749 -0.00593 -0.00983 0.00000 0.00000 92 2S -0.00691 -0.00191 -0.00819 0.00000 0.00000 93 8 C 1S -0.00203 -0.00040 0.00026 -0.00000 0.00000 94 2S 0.00453 0.00082 -0.00026 0.00000 -0.00000 95 2PX 0.00022 0.00005 0.00043 -0.00000 -0.00000 96 2PY -0.01096 -0.00092 -0.00177 -0.00000 0.00000 97 2PZ 0.00000 -0.00000 -0.00000 0.00169 0.00364 98 3S 0.00551 0.00093 -0.00256 0.00000 -0.00000 99 3PX 0.00021 0.00047 -0.00180 0.00000 -0.00000 100 3PY -0.00346 -0.00052 0.00107 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 -0.00000 0.00082 0.00242 102 4XX -0.00050 0.00001 -0.00029 -0.00000 0.00000 103 4YY 0.00029 -0.00015 0.00052 -0.00000 -0.00000 104 4ZZ -0.00010 -0.00000 0.00001 0.00000 0.00000 105 4XY -0.00021 -0.00012 0.00017 0.00000 0.00000 106 4XZ 0.00000 -0.00000 -0.00000 0.00022 0.00018 107 4YZ -0.00000 0.00000 -0.00000 -0.00039 -0.00035 108 9 O 1S -0.00007 0.00002 -0.00009 0.00000 0.00000 109 2S 0.00011 -0.00001 0.00005 -0.00000 -0.00000 110 2PX -0.00161 0.00035 -0.00138 0.00000 0.00000 111 2PY 0.00072 -0.00026 0.00229 -0.00000 -0.00000 112 2PZ -0.00000 0.00000 -0.00000 -0.00269 -0.00089 113 3S 0.00059 0.00025 -0.00068 0.00000 -0.00000 114 3PX -0.00050 0.00031 -0.00087 0.00000 0.00000 115 3PY 0.00129 -0.00013 0.00161 -0.00000 -0.00000 116 3PZ -0.00000 0.00000 -0.00000 -0.00223 -0.00139 117 4XX -0.00015 0.00001 0.00001 0.00000 0.00000 118 4YY 0.00010 -0.00002 0.00002 0.00000 -0.00000 119 4ZZ -0.00002 -0.00000 0.00007 -0.00000 0.00000 120 4XY -0.00020 -0.00006 0.00007 -0.00000 0.00000 121 4XZ 0.00000 0.00000 -0.00000 -0.00008 0.00004 122 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00004 123 10 H 1S -0.00285 -0.00036 -0.00009 -0.00000 0.00000 124 2S -0.00416 -0.00086 0.00105 -0.00000 0.00000 125 11 H 1S 0.00078 -0.00018 0.00048 0.00000 -0.00000 126 2S 0.00040 -0.00058 0.00213 -0.00000 -0.00000 127 12 H 1S -0.00050 -0.00003 -0.00075 0.00000 0.00000 128 2S -0.00123 -0.00014 -0.00173 0.00000 0.00000 129 13 H 1S -0.00060 -0.00013 0.00163 -0.00000 0.00000 130 2S 0.00015 -0.00043 0.00180 -0.00000 -0.00000 131 14 H 1S 0.00511 0.00070 0.00820 -0.00000 -0.00000 132 2S 0.00195 0.00116 0.00918 -0.00000 -0.00000 91 92 93 94 95 91 7 H 1S 0.21437 92 2S 0.15312 0.13956 93 8 C 1S 0.00512 0.00843 2.05387 94 2S -0.01286 -0.02347 -0.07333 0.35868 95 2PX 0.00069 0.01951 -0.00802 0.00349 0.43216 96 2PY 0.02734 0.03817 0.00097 -0.00385 0.00213 97 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 98 3S -0.02472 -0.02334 -0.14484 0.26787 0.11651 99 3PX 0.00465 0.01272 -0.04354 0.07094 0.06361 100 3PY 0.01706 0.00122 0.01315 -0.01812 0.00242 101 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 102 4XX 0.00129 0.00642 -0.01816 0.00014 -0.00571 103 4YY -0.00075 -0.00466 -0.01596 -0.00527 0.01388 104 4ZZ -0.00007 0.00014 -0.01025 -0.01930 0.00590 105 4XY -0.00093 0.00324 -0.00127 -0.00016 0.02357 106 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 108 9 O 1S 0.00184 -0.00849 0.01190 -0.01372 0.04656 109 2S -0.00534 0.01409 -0.02288 0.02780 -0.11192 110 2PX 0.01076 -0.04717 -0.09316 0.21584 -0.32349 111 2PY 0.00678 -0.06202 0.04117 -0.07834 0.17308 112 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 113 3S -0.00127 0.03781 0.00043 -0.04920 0.00184 114 3PX 0.00702 -0.02807 -0.04794 0.10424 -0.16450 115 3PY 0.00145 -0.04934 0.02235 -0.03683 0.08137 116 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 117 4XX -0.00021 -0.00398 -0.00775 0.01680 -0.01417 118 4YY -0.00036 0.00049 0.00127 -0.00106 -0.00430 119 4ZZ -0.00067 -0.00090 0.00306 -0.00396 0.00257 120 4XY 0.00111 -0.00007 0.00522 -0.00997 0.01563 121 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 122 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 123 10 H 1S 0.00284 0.02634 -0.06003 0.11514 0.20380 124 2S -0.00026 0.03747 -0.00753 0.01478 0.17501 125 11 H 1S -0.01107 -0.02041 0.00732 -0.01792 -0.01783 126 2S -0.02172 -0.02654 0.00462 -0.01463 -0.00890 127 12 H 1S 0.00305 0.01011 0.00296 -0.00643 -0.00203 128 2S 0.00641 0.01997 0.00725 -0.01416 -0.00413 129 13 H 1S -0.01032 -0.01935 -0.00155 0.00393 0.00168 130 2S -0.02126 -0.03102 -0.00353 0.00774 0.00187 131 14 H 1S -0.02186 -0.01845 0.00275 -0.00605 -0.00256 132 2S -0.02228 -0.01814 0.00502 -0.01011 -0.00646 96 97 98 99 100 96 2PY 0.43091 97 2PZ -0.00000 0.26637 98 3S -0.04275 0.00000 0.28598 99 3PX 0.02645 -0.00000 0.06558 0.04066 100 3PY 0.11608 -0.00000 -0.05237 -0.00385 0.07103 101 3PZ -0.00000 0.15371 0.00000 -0.00000 -0.00000 102 4XX 0.01716 0.00000 -0.00060 0.00327 -0.00295 103 4YY -0.01388 0.00000 -0.00286 -0.00222 0.00419 104 4ZZ -0.00350 0.00000 -0.01065 -0.00341 0.00028 105 4XY 0.00717 -0.00000 0.01310 0.00324 -0.00694 106 4XZ -0.00000 -0.01602 -0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00359 -0.00000 -0.00000 -0.00000 108 9 O 1S -0.01753 0.00000 0.02852 -0.00043 -0.00401 109 2S 0.04362 -0.00000 -0.08470 0.01316 0.00980 110 2PX 0.16937 -0.00000 0.05261 -0.01057 0.09837 111 2PY 0.01360 -0.00000 -0.11355 -0.01965 0.16329 112 2PZ -0.00000 0.34008 0.00000 -0.00000 -0.00000 113 3S -0.01384 0.00000 -0.12485 0.03021 -0.01298 114 3PX 0.07123 -0.00000 0.02034 -0.00727 0.05593 115 3PY -0.01145 0.00000 -0.07066 -0.01874 0.10566 116 3PZ 0.00000 0.20895 0.00000 -0.00000 -0.00000 117 4XX 0.01557 -0.00000 0.00783 0.00014 0.00775 118 4YY -0.00706 0.00000 0.00276 -0.00171 -0.00548 119 4ZZ -0.00001 0.00000 -0.00180 -0.00128 0.00101 120 4XY 0.00497 -0.00000 -0.00691 -0.00035 0.00631 121 4XZ -0.00000 0.02061 0.00000 -0.00000 -0.00000 122 4YZ 0.00000 -0.00932 -0.00000 0.00000 0.00000 123 10 H 1S 0.16438 -0.00000 0.14143 0.06557 0.00988 124 2S 0.15822 -0.00000 0.07000 0.04038 -0.01190 125 11 H 1S 0.01688 -0.00000 -0.03189 -0.00664 -0.00274 126 2S 0.03752 -0.00000 -0.02565 -0.00558 -0.00054 127 12 H 1S 0.01277 -0.00000 -0.02556 0.00027 0.01018 128 2S 0.02347 -0.00000 -0.03435 0.00123 0.01186 129 13 H 1S -0.00230 0.00000 0.00391 0.00140 0.00079 130 2S -0.00367 0.00000 0.01603 0.00189 -0.00253 131 14 H 1S 0.01274 -0.00000 -0.02457 -0.00271 0.01172 132 2S 0.02697 -0.00000 -0.03006 -0.00532 0.01510 101 102 103 104 105 101 3PZ 0.08902 102 4XX 0.00000 0.00304 103 4YY -0.00000 -0.00226 0.00280 104 4ZZ 0.00000 -0.00042 0.00083 0.00135 105 4XY 0.00000 0.00138 -0.00107 0.00033 0.00435 106 4XZ -0.00923 -0.00000 0.00000 -0.00000 -0.00000 107 4YZ 0.00211 0.00000 -0.00000 -0.00000 -0.00000 108 9 O 1S 0.00000 -0.01038 0.00350 0.00423 0.00805 109 2S -0.00000 0.01878 -0.00843 -0.00925 -0.01688 110 2PX -0.00000 -0.00791 -0.00469 -0.01407 -0.02782 111 2PY -0.00000 -0.03229 0.03730 0.00753 -0.03171 112 2PZ 0.19614 0.00000 -0.00000 -0.00000 0.00000 113 3S 0.00000 0.02158 -0.00570 -0.00479 -0.01296 114 3PX -0.00000 -0.00725 0.00011 -0.00633 -0.01674 115 3PY -0.00000 -0.02286 0.02505 0.00405 -0.02395 116 3PZ 0.12039 0.00000 -0.00000 -0.00000 0.00000 117 4XX -0.00000 -0.00062 -0.00013 -0.00094 -0.00122 118 4YY 0.00000 0.00018 -0.00053 0.00014 0.00092 119 4ZZ 0.00000 -0.00037 0.00035 0.00030 0.00007 120 4XY -0.00000 -0.00086 0.00136 0.00070 -0.00025 121 4XZ 0.01189 0.00000 -0.00000 -0.00000 -0.00000 122 4YZ -0.00536 -0.00000 0.00000 -0.00000 -0.00000 123 10 H 1S -0.00000 0.01049 -0.00598 -0.00502 0.02201 124 2S -0.00000 0.01572 -0.01007 -0.00070 0.02777 125 11 H 1S 0.00000 0.00099 -0.00089 -0.00001 0.00096 126 2S 0.00000 0.00261 -0.00199 -0.00019 0.00468 127 12 H 1S -0.00000 0.00103 -0.00063 -0.00006 -0.00068 128 2S -0.00000 0.00208 -0.00124 0.00005 -0.00087 129 13 H 1S -0.00000 -0.00014 -0.00034 0.00017 0.00025 130 2S 0.00000 -0.00016 -0.00048 0.00016 0.00023 131 14 H 1S -0.00000 0.00014 0.00037 0.00013 0.00142 132 2S -0.00000 0.00068 0.00021 0.00011 0.00243 106 107 108 109 110 106 4XZ 0.00147 107 4YZ -0.00081 0.00077 108 9 O 1S -0.00000 -0.00000 2.07851 109 2S 0.00000 0.00000 -0.18295 0.51019 110 2PX 0.00000 0.00000 0.04004 -0.06983 0.64524 111 2PY 0.00000 -0.00000 -0.01647 0.04056 0.07794 112 2PZ -0.02797 0.01355 0.00000 -0.00000 -0.00000 113 3S 0.00000 0.00000 -0.23910 0.57914 -0.28995 114 3PX 0.00000 -0.00000 0.03435 -0.06097 0.34708 115 3PY 0.00000 -0.00000 -0.01347 0.03091 0.08710 116 3PZ -0.01817 0.00948 0.00000 -0.00000 -0.00000 117 4XX 0.00000 -0.00000 -0.01067 -0.00980 0.04208 118 4YY -0.00000 0.00000 -0.01152 -0.01044 -0.00310 119 4ZZ -0.00000 -0.00000 -0.01409 -0.00516 -0.00151 120 4XY -0.00000 -0.00000 -0.00032 -0.00034 -0.00954 121 4XZ -0.00157 0.00067 0.00000 0.00000 -0.00000 122 4YZ 0.00066 -0.00024 0.00000 0.00000 0.00000 123 10 H 1S -0.00000 -0.00000 0.00764 -0.02296 -0.07517 124 2S -0.00000 0.00000 0.00314 -0.01493 -0.17232 125 11 H 1S -0.00000 0.00000 -0.00109 0.00197 0.00750 126 2S -0.00000 0.00000 -0.00216 0.00442 -0.00527 127 12 H 1S 0.00000 0.00000 -0.00083 0.00161 0.00263 128 2S 0.00000 0.00000 -0.00107 0.00165 0.00226 129 13 H 1S -0.00000 0.00000 -0.00015 0.00036 -0.00180 130 2S -0.00000 0.00000 -0.00046 0.00171 -0.00073 131 14 H 1S -0.00000 -0.00000 0.00022 -0.00035 -0.00155 132 2S -0.00000 -0.00000 0.00149 -0.00252 0.00282 111 112 113 114 115 111 2PY 0.79807 112 2PZ -0.00000 0.54711 113 3S 0.06660 0.00000 0.74616 114 3PX 0.07784 -0.00000 -0.17542 0.19137 115 3PY 0.53081 -0.00000 0.03467 0.07103 0.35811 116 3PZ -0.00000 0.35082 0.00000 -0.00000 -0.00000 117 4XX 0.00798 -0.00000 -0.02506 0.02249 0.00715 118 4YY -0.01967 0.00000 -0.01203 -0.00198 -0.01269 119 4ZZ 0.00509 0.00000 -0.00509 -0.00043 0.00322 120 4XY 0.02906 -0.00000 0.00455 -0.00391 0.01794 121 4XZ -0.00000 0.03123 0.00000 -0.00000 -0.00000 122 4YZ 0.00000 -0.01342 0.00000 0.00000 0.00000 123 10 H 1S -0.07176 0.00000 -0.00835 -0.05487 -0.06948 124 2S -0.17251 0.00000 0.02141 -0.11128 -0.14075 125 11 H 1S -0.00577 0.00000 0.00593 0.00612 -0.00367 126 2S -0.02965 0.00000 0.00550 -0.00468 -0.02166 127 12 H 1S -0.00861 0.00000 0.00634 0.00227 -0.00907 128 2S -0.01680 0.00000 0.00828 0.00194 -0.01558 129 13 H 1S -0.00214 0.00000 0.00092 -0.00137 -0.00215 130 2S -0.00242 0.00000 -0.00032 -0.00155 -0.00158 131 14 H 1S -0.00296 0.00000 -0.00068 -0.00168 -0.00377 132 2S -0.00905 0.00000 -0.00731 -0.00053 -0.00815 116 117 118 119 120 116 3PZ 0.22651 117 4XX -0.00000 0.00312 118 4YY 0.00000 -0.00013 0.00093 119 4ZZ 0.00000 0.00011 0.00014 0.00027 120 4XY -0.00000 -0.00038 -0.00073 0.00029 0.00150 121 4XZ 0.01982 -0.00000 0.00000 -0.00000 -0.00000 122 4YZ -0.00845 0.00000 -0.00000 -0.00000 0.00000 123 10 H 1S 0.00000 0.00093 -0.00185 -0.00077 0.00226 124 2S 0.00000 -0.00663 0.00158 -0.00033 0.00095 125 11 H 1S 0.00000 0.00024 -0.00046 -0.00061 -0.00013 126 2S 0.00000 0.00010 0.00003 -0.00054 -0.00041 127 12 H 1S 0.00000 -0.00007 -0.00024 -0.00023 -0.00014 128 2S 0.00000 -0.00026 -0.00026 -0.00023 -0.00012 129 13 H 1S 0.00000 -0.00008 -0.00002 -0.00003 -0.00029 130 2S 0.00000 0.00011 0.00006 0.00010 -0.00038 131 14 H 1S 0.00000 0.00012 -0.00006 -0.00001 0.00006 132 2S 0.00000 0.00064 0.00008 0.00007 0.00007 121 122 123 124 125 121 4XZ 0.00181 122 4YZ -0.00079 0.00035 123 10 H 1S -0.00000 0.00000 0.22283 124 2S 0.00000 -0.00000 0.19888 0.22844 125 11 H 1S 0.00000 0.00000 -0.00129 0.01640 0.21662 126 2S 0.00000 -0.00000 0.01947 0.04151 0.16629 127 12 H 1S 0.00000 0.00000 0.00083 0.00174 -0.02193 128 2S 0.00000 0.00000 0.00205 0.00548 -0.02231 129 13 H 1S 0.00000 0.00000 0.00068 -0.00217 -0.01022 130 2S 0.00000 0.00000 0.00109 -0.00378 -0.02158 131 14 H 1S -0.00000 0.00000 0.00579 0.01346 0.00317 132 2S -0.00000 -0.00000 0.01054 0.02202 0.00671 126 127 128 129 130 126 2S 0.15149 127 12 H 1S -0.02027 0.21676 128 2S -0.02021 0.16652 0.14657 129 13 H 1S -0.02140 -0.02192 -0.02225 0.21708 130 2S -0.03410 -0.02185 -0.02212 0.16678 0.14722 131 14 H 1S 0.01104 -0.01021 -0.02201 -0.02181 -0.02179 132 2S 0.02090 -0.02164 -0.03403 -0.02199 -0.02189 131 132 131 14 H 1S 0.21672 132 2S 0.16588 0.14548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05272 2 2S -0.01388 0.32934 3 2PX 0.00000 0.00000 0.42229 4 2PY 0.00000 0.00000 -0.00000 0.42439 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32859 6 3S -0.03159 0.21357 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06902 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07792 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12559 10 4XX -0.00148 -0.00019 0.00000 0.00000 0.00000 11 4YY -0.00146 -0.00054 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01137 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 -0.00051 -0.00248 -0.00024 0.00000 17 2S -0.00051 0.01059 0.03778 0.00400 0.00000 18 2PX -0.00245 0.03806 0.07957 0.01181 0.00000 19 2PY -0.00026 0.00364 0.01123 -0.00095 -0.00000 20 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.02061 21 3S 0.00036 0.00695 0.03264 0.00111 -0.00000 22 3PX -0.00119 0.01697 0.01341 0.00595 0.00000 23 3PY 0.00000 0.00257 0.00198 0.00354 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03046 25 4XX -0.00022 0.00288 0.00055 0.00113 0.00000 26 4YY 0.00001 -0.00056 -0.00117 0.00005 0.00000 27 4ZZ 0.00000 -0.00033 -0.00073 -0.00005 -0.00000 28 4XY -0.00006 0.00073 0.00169 0.00072 0.00000 29 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00182 30 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00017 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00036 -0.00000 -0.00000 33 2PX 0.00000 -0.00034 -0.00093 0.00000 -0.00000 34 2PY 0.00000 -0.00003 -0.00009 0.00001 -0.00000 35 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 36 3S -0.00005 -0.00024 -0.00217 -0.00056 -0.00000 37 3PX -0.00006 -0.00093 -0.00039 -0.00078 -0.00000 38 3PY 0.00004 -0.00056 -0.00164 0.00050 0.00000 39 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00085 40 4XX -0.00000 0.00004 0.00022 -0.00001 -0.00000 41 4YY 0.00000 -0.00000 -0.00002 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 0.00001 45 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00001 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 48 2PX 0.00000 -0.00002 0.00000 -0.00006 0.00000 49 2PY 0.00000 -0.00001 -0.00006 0.00001 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00004 51 3S 0.00005 -0.00087 -0.00154 -0.00045 -0.00000 52 3PX 0.00006 -0.00086 -0.00039 -0.00093 0.00000 53 3PY 0.00006 -0.00088 -0.00102 -0.00018 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00156 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 -0.00008 -0.00001 -0.00036 -0.00000 63 2PX 0.00000 -0.00005 -0.00000 -0.00017 -0.00000 64 2PY 0.00000 -0.00032 -0.00003 -0.00083 -0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00003 66 3S -0.00003 -0.00035 -0.00097 -0.00246 -0.00000 67 3PX 0.00003 -0.00057 0.00093 -0.00079 -0.00000 68 3PY -0.00021 0.00113 -0.00090 0.00463 0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00059 70 4XX 0.00000 -0.00000 0.00000 -0.00002 -0.00000 71 4YY -0.00000 0.00004 -0.00001 0.00021 0.00000 72 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00003 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00001 75 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00002 76 6 C 1S 0.00000 -0.00055 -0.00012 -0.00272 -0.00000 77 2S -0.00055 0.01126 0.00217 0.04137 0.00000 78 2PX -0.00013 0.00178 0.00013 0.00593 0.00000 79 2PY -0.00274 0.04065 0.00646 0.09085 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.02265 81 3S 0.00069 0.00453 -0.00128 0.02277 0.00000 82 3PX 0.00010 0.00084 0.00662 -0.00119 0.00000 83 3PY -0.00126 0.01805 0.00357 0.01435 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.03286 85 4XX 0.00001 -0.00060 0.00006 -0.00140 -0.00000 86 4YY -0.00025 0.00320 0.00054 0.00100 0.00000 87 4ZZ 0.00000 -0.00034 -0.00001 -0.00072 0.00000 88 4XY -0.00003 0.00040 0.00135 0.00108 0.00000 89 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00010 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00197 91 7 H 1S 0.00000 -0.00018 -0.00026 -0.00045 -0.00000 92 2S 0.00020 -0.00290 -0.00377 -0.00598 -0.00000 93 8 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 95 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 96 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 98 3S -0.00000 0.00003 0.00000 0.00015 0.00000 99 3PX 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 100 3PY -0.00000 0.00008 0.00000 0.00032 0.00000 101 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00002 102 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 107 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 108 9 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 111 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 113 3S -0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX -0.00000 0.00000 -0.00000 0.00000 0.00000 115 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 116 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 122 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 125 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 127 12 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 128 2S -0.00000 0.00013 0.00051 -0.00001 0.00000 129 13 H 1S 0.00000 -0.00019 -0.00039 -0.00035 -0.00000 130 2S 0.00022 -0.00303 -0.00509 -0.00509 -0.00000 131 14 H 1S -0.00202 0.03188 0.05436 0.04544 0.00000 132 2S -0.00134 0.01315 0.03421 0.02786 0.00000 6 7 8 9 10 6 3S 0.25184 7 3PX 0.00000 0.04049 8 3PY 0.00000 0.00000 0.05372 9 3PZ 0.00000 0.00000 0.00000 0.14902 10 4XX 0.00004 0.00000 0.00000 0.00000 0.00114 11 4YY 0.00017 0.00000 0.00000 0.00000 -0.00018 12 4ZZ -0.00738 0.00000 0.00000 0.00000 0.00003 13 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 C 1S 0.00039 -0.00111 -0.00024 -0.00000 -0.00021 17 2S 0.00700 0.01975 0.00105 -0.00000 0.00295 18 2PX 0.02537 0.01091 0.00690 0.00000 0.00088 19 2PY 0.00546 0.00341 0.00305 0.00000 0.00139 20 2PZ 0.00000 0.00000 0.00000 0.03033 0.00000 21 3S -0.00796 0.01846 -0.00087 -0.00000 0.00255 22 3PX 0.00948 0.00080 0.00416 0.00000 0.00056 23 3PY 0.00381 0.00111 0.00487 -0.00000 0.00020 24 3PZ 0.00000 0.00000 0.00000 0.04823 0.00000 25 4XX 0.00336 0.00020 0.00056 0.00000 0.00009 26 4YY -0.00178 -0.00115 -0.00027 0.00000 -0.00009 27 4ZZ -0.00050 -0.00058 -0.00000 0.00000 -0.00005 28 4XY 0.00020 0.00010 0.00016 -0.00000 -0.00011 29 4XZ -0.00000 -0.00000 0.00000 0.00126 -0.00000 30 4YZ -0.00000 -0.00000 -0.00000 0.00009 -0.00000 31 3 C 1S -0.00004 0.00003 -0.00004 -0.00000 -0.00000 32 2S -0.00035 -0.00195 0.00038 0.00000 0.00003 33 2PX -0.00317 -0.00417 0.00139 0.00000 0.00015 34 2PY 0.00033 0.00064 -0.00019 -0.00000 0.00002 35 2PZ 0.00000 0.00000 -0.00000 -0.00092 -0.00000 36 3S 0.00259 -0.00436 -0.00004 -0.00000 0.00029 37 3PX -0.00348 -0.00221 0.00035 0.00000 0.00051 38 3PY -0.00025 -0.00039 0.00053 0.00000 0.00006 39 3PZ -0.00000 0.00000 0.00000 -0.00419 -0.00000 40 4XX 0.00040 0.00080 -0.00007 -0.00000 0.00000 41 4YY -0.00015 -0.00025 0.00001 0.00000 -0.00000 42 4ZZ -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 43 4XY 0.00000 -0.00000 -0.00005 0.00000 0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00013 0.00000 45 4YZ -0.00000 -0.00000 0.00000 0.00005 -0.00000 46 4 C 1S 0.00005 0.00005 0.00005 0.00000 0.00000 47 2S -0.00083 -0.00065 -0.00055 -0.00000 -0.00000 48 2PX -0.00087 0.00048 -0.00095 0.00000 0.00000 49 2PY -0.00072 -0.00133 0.00031 -0.00000 -0.00000 50 2PZ -0.00000 0.00000 -0.00000 -0.00149 -0.00000 51 3S -0.00574 -0.00314 -0.00163 -0.00000 0.00002 52 3PX -0.00258 0.00027 -0.00084 0.00000 0.00010 53 3PY -0.00332 -0.00141 -0.00024 -0.00000 -0.00008 54 3PZ -0.00000 0.00000 -0.00000 -0.00783 -0.00000 55 4XX 0.00001 0.00008 -0.00009 -0.00000 -0.00000 56 4YY 0.00002 -0.00008 0.00008 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00001 -0.00000 -0.00000 58 4XY -0.00000 -0.00001 0.00002 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 0.00003 -0.00006 0.00016 0.00000 0.00000 62 2S -0.00137 0.00052 -0.00351 -0.00000 -0.00000 63 2PX 0.00008 0.00004 0.00002 0.00000 -0.00000 64 2PY -0.00321 0.00071 -0.00401 -0.00000 -0.00001 65 2PZ -0.00000 0.00000 -0.00000 -0.00078 0.00000 66 3S -0.00698 0.00097 -0.01285 -0.00000 -0.00005 67 3PX -0.00113 0.00123 -0.00036 0.00000 0.00002 68 3PY 0.00597 -0.00156 0.00683 0.00000 -0.00023 69 3PZ 0.00000 -0.00000 0.00000 -0.00302 0.00000 70 4XX -0.00017 0.00001 -0.00025 -0.00000 0.00000 71 4YY 0.00038 -0.00008 0.00078 0.00000 -0.00000 72 4ZZ 0.00002 -0.00001 0.00004 -0.00000 0.00000 73 4XY 0.00001 -0.00001 0.00002 -0.00000 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00009 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00014 -0.00000 76 6 C 1S 0.00053 -0.00016 -0.00092 -0.00000 0.00001 77 2S 0.00592 0.00053 0.01877 0.00000 -0.00061 78 2PX 0.00351 0.00184 0.00192 0.00000 0.00006 79 2PY 0.03647 0.00275 0.01621 0.00000 -0.00155 80 2PZ 0.00000 0.00000 0.00000 0.03377 -0.00000 81 3S -0.02074 -0.00208 0.00279 0.00000 -0.00125 82 3PX 0.00302 0.00445 -0.00036 0.00000 -0.00007 83 3PY 0.00614 0.00093 0.00100 0.00000 -0.00136 84 3PZ 0.00000 0.00000 0.00000 0.05353 -0.00000 85 4XX -0.00219 -0.00014 -0.00162 -0.00000 0.00003 86 4YY 0.00370 0.00028 0.00044 0.00000 -0.00003 87 4ZZ -0.00045 0.00001 -0.00045 -0.00000 0.00001 88 4XY 0.00008 0.00035 0.00007 0.00000 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00132 -0.00000 91 7 H 1S -0.00435 -0.00090 -0.00283 -0.00000 0.00003 92 2S -0.01109 -0.00291 -0.00706 -0.00000 0.00045 93 8 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 94 2S 0.00002 -0.00000 0.00006 0.00000 -0.00000 95 2PX -0.00000 -0.00001 -0.00000 0.00000 -0.00000 96 2PY 0.00013 -0.00002 0.00032 0.00000 -0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3S 0.00056 -0.00004 0.00137 0.00000 -0.00000 99 3PX -0.00004 -0.00010 -0.00015 0.00000 0.00000 100 3PY 0.00177 -0.00014 0.00304 0.00000 -0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 102 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 4YY -0.00001 0.00000 -0.00002 -0.00000 0.00000 104 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 107 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 108 9 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 111 2PY 0.00001 0.00000 0.00002 0.00000 -0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 113 3S 0.00002 0.00002 0.00007 0.00000 -0.00000 114 3PX -0.00002 0.00001 -0.00004 -0.00000 0.00000 115 3PY 0.00019 0.00003 0.00042 0.00000 -0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00000 117 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 119 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 121 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 123 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 2S 0.00001 -0.00002 -0.00000 -0.00000 0.00000 125 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 126 2S 0.00020 0.00004 0.00010 0.00000 0.00000 127 12 H 1S 0.00009 0.00022 -0.00001 -0.00000 -0.00000 128 2S 0.00114 0.00251 -0.00009 -0.00000 -0.00001 129 13 H 1S -0.00377 -0.00183 -0.00072 -0.00000 -0.00002 130 2S -0.01185 -0.00637 -0.00441 -0.00000 -0.00056 131 14 H 1S 0.03989 0.02460 0.02127 0.00000 0.00122 132 2S 0.02396 0.02231 0.01823 0.00000 0.00147 11 12 13 14 15 11 4YY 0.00108 12 4ZZ 0.00004 0.00091 13 4XY -0.00000 0.00000 0.00172 14 4XZ 0.00000 0.00000 0.00000 0.00043 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 2 C 1S 0.00001 0.00000 -0.00007 0.00000 0.00000 17 2S -0.00058 -0.00033 0.00073 -0.00000 -0.00000 18 2PX -0.00140 -0.00065 0.00135 -0.00000 -0.00000 19 2PY 0.00005 -0.00010 0.00073 0.00000 -0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00173 0.00016 21 3S -0.00122 -0.00049 0.00042 -0.00000 -0.00000 22 3PX -0.00138 -0.00043 0.00010 -0.00000 -0.00000 23 3PY -0.00017 -0.00010 0.00030 0.00000 -0.00000 24 3PZ 0.00000 -0.00000 0.00000 0.00114 0.00013 25 4XX -0.00005 -0.00005 -0.00012 -0.00000 -0.00000 26 4YY 0.00003 0.00001 -0.00001 -0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00002 0.00000 -0.00000 28 4XY -0.00000 -0.00001 -0.00011 -0.00000 0.00000 29 4XZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 30 4YZ 0.00000 0.00000 -0.00000 0.00003 -0.00000 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 -0.00001 -0.00000 0.00004 0.00000 0.00000 34 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 35 2PZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 36 3S -0.00010 -0.00000 0.00006 0.00000 -0.00000 37 3PX -0.00015 -0.00002 0.00007 -0.00000 0.00000 38 3PY 0.00001 0.00000 -0.00009 0.00000 0.00000 39 3PZ -0.00000 0.00000 -0.00000 0.00023 -0.00004 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 0.00002 0.00002 -0.00002 0.00000 0.00000 52 3PX -0.00007 0.00000 0.00001 0.00000 -0.00000 53 3PY 0.00009 0.00002 0.00003 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 0.00002 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00012 -0.00000 0.00006 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00002 66 3S 0.00014 0.00003 0.00007 0.00000 0.00000 67 3PX 0.00006 0.00001 -0.00004 0.00000 -0.00000 68 3PY 0.00046 -0.00009 0.00008 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00005 0.00023 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 -0.00024 0.00000 -0.00004 -0.00000 -0.00000 77 2S 0.00324 -0.00034 0.00039 -0.00000 0.00000 78 2PX 0.00084 -0.00006 0.00143 0.00000 0.00000 79 2PY 0.00176 -0.00079 0.00072 -0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00008 0.00188 81 3S 0.00270 -0.00038 0.00024 -0.00000 0.00000 82 3PX 0.00013 -0.00006 0.00058 0.00000 0.00000 83 3PY 0.00055 -0.00047 0.00007 -0.00000 0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00007 0.00120 85 4XX -0.00006 0.00001 -0.00001 -0.00000 -0.00000 86 4YY 0.00004 -0.00006 -0.00007 0.00000 0.00000 87 4ZZ -0.00006 0.00002 -0.00001 -0.00000 0.00000 88 4XY -0.00007 -0.00001 -0.00022 -0.00000 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00002 90 4YZ 0.00000 0.00000 -0.00000 -0.00003 -0.00000 91 7 H 1S -0.00002 0.00000 0.00009 0.00000 -0.00000 92 2S -0.00043 0.00007 0.00031 -0.00000 -0.00000 93 8 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 97 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 98 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 99 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 100 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 102 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 103 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 105 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 9 O 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 109 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 110 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 111 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 114 3PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 115 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 116 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 118 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 120 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 129 13 H 1S 0.00004 0.00000 0.00009 0.00000 0.00000 130 2S 0.00064 0.00008 0.00030 -0.00000 0.00000 131 14 H 1S 0.00049 -0.00072 0.00458 0.00000 0.00000 132 2S 0.00067 -0.00077 0.00097 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05290 17 2S -0.01413 0.33278 18 2PX 0.00000 0.00000 0.42402 19 2PY 0.00000 0.00000 0.00000 0.42730 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.31945 21 3S -0.03123 0.21243 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07613 -0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00000 0.07218 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12125 25 4XX -0.00131 -0.00281 0.00000 0.00000 0.00000 26 4YY -0.00162 0.00194 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01141 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 -0.00053 -0.00151 -0.00126 -0.00000 32 2S -0.00052 0.01076 0.02362 0.01858 0.00000 33 2PX -0.00154 0.02295 0.02176 0.03386 0.00000 34 2PY -0.00123 0.01919 0.03489 0.01158 0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00000 0.02138 36 3S 0.00030 0.00805 0.01284 0.01925 0.00000 37 3PX -0.00052 0.01279 0.00007 0.00959 -0.00000 38 3PY -0.00075 0.00724 0.01584 -0.00113 0.00000 39 3PZ -0.00000 0.00000 -0.00000 0.00000 0.03213 40 4XX -0.00005 0.00069 -0.00126 0.00208 -0.00000 41 4YY -0.00003 0.00020 0.00087 -0.00114 -0.00000 42 4ZZ 0.00000 -0.00034 -0.00037 -0.00040 0.00000 43 4XY -0.00020 0.00219 0.00153 0.00087 0.00000 44 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00109 45 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00082 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00006 -0.00034 -0.00000 48 2PX 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 49 2PY 0.00000 -0.00037 -0.00016 -0.00087 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 51 3S -0.00004 -0.00043 0.00099 -0.00361 -0.00000 52 3PX -0.00006 0.00052 -0.00048 0.00178 0.00000 53 3PY 0.00004 -0.00224 0.00031 -0.00594 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00074 55 4XX 0.00000 -0.00000 -0.00000 -0.00001 0.00000 56 4YY -0.00000 0.00002 0.00004 0.00012 0.00000 57 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 4XY -0.00000 0.00002 0.00000 0.00006 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00003 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 63 2PX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 64 2PY 0.00000 -0.00004 -0.00001 -0.00010 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 66 3S 0.00005 -0.00084 -0.00004 -0.00168 -0.00000 67 3PX 0.00001 -0.00010 -0.00061 -0.00034 -0.00000 68 3PY 0.00012 -0.00140 -0.00027 -0.00000 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 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 -0.00009 -0.00021 -0.00017 -0.00000 78 2PX 0.00000 -0.00015 -0.00022 -0.00015 -0.00000 79 2PY 0.00000 -0.00024 -0.00039 -0.00031 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 3S -0.00004 -0.00038 0.00101 -0.00335 -0.00000 82 3PX -0.00009 0.00011 0.00120 -0.00031 -0.00000 83 3PY 0.00005 -0.00154 -0.00231 -0.00268 -0.00000 84 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 85 4XX -0.00000 0.00001 0.00003 0.00002 -0.00000 86 4YY 0.00000 -0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00000 0.00003 0.00010 0.00005 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 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00012 0.00033 0.00011 0.00000 93 8 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 95 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 97 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 98 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 100 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 101 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 102 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 104 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 106 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 107 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 113 3S -0.00000 -0.00000 -0.00000 0.00000 0.00000 114 3PX -0.00000 0.00000 -0.00000 0.00000 0.00000 115 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 116 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 118 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 119 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 122 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 125 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 0.00013 0.00016 0.00034 0.00000 127 12 H 1S 0.00000 -0.00019 -0.00068 -0.00006 -0.00000 128 2S 0.00021 -0.00301 -0.00992 -0.00066 -0.00000 129 13 H 1S -0.00201 0.03173 0.00447 0.09565 0.00000 130 2S -0.00125 0.01220 0.00280 0.05994 0.00000 131 14 H 1S 0.00000 -0.00019 -0.00072 -0.00001 -0.00000 132 2S 0.00021 -0.00300 -0.01019 -0.00030 -0.00000 21 22 23 24 25 21 3S 0.23049 22 3PX 0.00000 0.04834 23 3PY 0.00000 -0.00000 0.04198 24 3PZ 0.00000 0.00000 0.00000 0.14296 25 4XX -0.00300 0.00000 0.00000 0.00000 0.00123 26 4YY 0.00314 0.00000 0.00000 0.00000 -0.00031 27 4ZZ -0.00721 0.00000 0.00000 0.00000 0.00010 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 0.00032 -0.00086 -0.00038 -0.00000 -0.00006 32 2S 0.00732 0.00956 0.01044 0.00000 0.00066 33 2PX 0.02145 0.00013 0.00919 -0.00000 -0.00140 34 2PY 0.01153 0.01636 -0.00092 0.00000 0.00154 35 2PZ 0.00000 0.00000 0.00000 0.03155 -0.00000 36 3S -0.00471 0.00246 0.01182 0.00000 0.00142 37 3PX 0.01349 -0.00085 0.00377 0.00000 -0.00071 38 3PY 0.00210 0.00968 -0.00087 -0.00000 0.00060 39 3PZ 0.00000 0.00000 -0.00000 0.05145 -0.00000 40 4XX 0.00004 -0.00052 0.00055 -0.00000 0.00012 41 4YY 0.00079 0.00028 -0.00071 -0.00000 -0.00021 42 4ZZ -0.00052 -0.00020 -0.00033 -0.00000 -0.00001 43 4XY 0.00092 0.00003 -0.00002 0.00000 -0.00007 44 4XZ 0.00000 -0.00000 0.00000 0.00069 -0.00000 45 4YZ 0.00000 -0.00000 -0.00000 0.00059 -0.00000 46 4 C 1S -0.00004 0.00005 -0.00008 -0.00000 0.00000 47 2S -0.00041 -0.00077 -0.00069 -0.00000 -0.00000 48 2PX -0.00087 0.00029 -0.00067 -0.00000 0.00000 49 2PY -0.00269 -0.00252 -0.00102 -0.00000 -0.00002 50 2PZ -0.00000 -0.00000 -0.00000 -0.00056 -0.00000 51 3S 0.00153 0.00072 -0.00373 -0.00000 -0.00016 52 3PX -0.00034 -0.00041 0.00051 0.00000 0.00002 53 3PY -0.00540 -0.00134 -0.00372 -0.00000 -0.00025 54 3PZ -0.00000 0.00000 -0.00000 -0.00373 -0.00000 55 4XX -0.00007 0.00002 -0.00010 0.00000 0.00000 56 4YY 0.00022 0.00009 0.00039 0.00000 -0.00000 57 4ZZ -0.00000 0.00000 -0.00003 -0.00000 0.00000 58 4XY 0.00011 -0.00005 0.00010 -0.00000 -0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00026 -0.00000 61 5 C 1S 0.00005 0.00001 0.00008 0.00000 -0.00000 62 2S -0.00078 -0.00007 -0.00089 -0.00000 0.00000 63 2PX -0.00006 -0.00015 -0.00013 -0.00000 0.00000 64 2PY -0.00145 -0.00005 -0.00092 -0.00000 0.00000 65 2PZ -0.00000 -0.00000 -0.00000 -0.00150 0.00000 66 3S -0.00492 -0.00033 -0.00236 -0.00000 0.00002 67 3PX -0.00026 -0.00156 -0.00050 -0.00000 0.00001 68 3PY -0.00454 -0.00010 -0.00009 -0.00000 -0.00004 69 3PZ -0.00000 -0.00000 -0.00000 -0.00715 -0.00000 70 4XX 0.00002 0.00001 -0.00000 -0.00000 0.00000 71 4YY -0.00001 -0.00002 0.00006 0.00000 -0.00000 72 4ZZ 0.00001 0.00000 0.00001 -0.00000 0.00000 73 4XY -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 74 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00002 0.00000 76 6 C 1S -0.00005 0.00008 -0.00012 -0.00000 0.00000 77 2S -0.00032 -0.00183 0.00051 0.00000 -0.00000 78 2PX -0.00266 -0.00176 -0.00026 -0.00000 0.00000 79 2PY -0.00111 -0.00299 0.00069 0.00000 -0.00001 80 2PZ -0.00000 -0.00000 0.00000 -0.00052 0.00000 81 3S 0.00242 0.00034 -0.00246 -0.00000 -0.00008 82 3PX -0.00284 -0.00001 -0.00131 -0.00000 0.00008 83 3PY -0.00208 -0.00380 -0.00042 -0.00000 -0.00014 84 3PZ -0.00000 -0.00000 -0.00000 -0.00285 0.00000 85 4XX 0.00013 0.00026 -0.00002 -0.00000 0.00000 86 4YY -0.00007 -0.00007 0.00006 0.00000 0.00000 87 4ZZ -0.00000 0.00000 -0.00003 -0.00000 -0.00000 88 4XY 0.00020 0.00014 0.00009 0.00000 0.00000 89 4XZ -0.00000 -0.00000 -0.00000 -0.00003 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00022 0.00000 91 7 H 1S 0.00010 0.00021 0.00002 -0.00000 -0.00000 92 2S 0.00111 0.00220 0.00001 -0.00000 0.00000 93 8 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 94 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 95 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 97 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 98 3S 0.00002 0.00001 0.00007 0.00000 -0.00000 99 3PX 0.00000 0.00002 0.00001 -0.00000 -0.00000 100 3PY 0.00006 0.00002 -0.00003 -0.00000 -0.00000 101 3PZ 0.00000 -0.00000 -0.00000 -0.00006 -0.00000 102 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 106 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 9 O 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 111 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 112 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 113 3S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 114 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 115 3PY -0.00000 0.00000 -0.00001 -0.00000 0.00000 116 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 117 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 118 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 120 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 122 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 123 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 2S -0.00001 0.00000 -0.00003 -0.00000 0.00000 125 11 H 1S 0.00009 0.00012 0.00010 0.00000 0.00000 126 2S 0.00115 0.00125 0.00110 0.00000 0.00000 127 12 H 1S -0.00361 -0.00203 -0.00038 -0.00000 0.00013 128 2S -0.01141 -0.00971 -0.00109 -0.00000 0.00096 129 13 H 1S 0.04033 0.00200 0.04308 0.00000 -0.00128 130 2S 0.02348 0.00175 0.03811 0.00000 -0.00300 131 14 H 1S -0.00378 -0.00252 0.00007 -0.00000 0.00009 132 2S -0.01200 -0.01056 -0.00004 -0.00000 0.00040 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00003 0.00091 28 4XY 0.00000 -0.00000 0.00119 29 4XZ -0.00000 0.00000 0.00000 0.00070 30 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00026 31 3 C 1S -0.00002 0.00000 -0.00019 -0.00000 -0.00000 32 2S 0.00023 -0.00034 0.00217 0.00000 0.00000 33 2PX 0.00142 -0.00048 0.00164 -0.00000 0.00000 34 2PY -0.00105 -0.00031 0.00083 0.00000 -0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00115 0.00089 36 3S -0.00060 -0.00052 0.00086 0.00000 0.00000 37 3PX 0.00035 -0.00040 0.00001 -0.00000 -0.00000 38 3PY -0.00059 -0.00017 -0.00005 0.00000 -0.00000 39 3PZ -0.00000 -0.00000 -0.00000 0.00081 0.00056 40 4XX -0.00031 -0.00001 -0.00003 0.00000 -0.00000 41 4YY 0.00009 -0.00001 -0.00003 -0.00000 0.00000 42 4ZZ -0.00000 0.00002 -0.00004 -0.00000 0.00000 43 4XY 0.00001 -0.00004 0.00004 0.00000 0.00000 44 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00005 45 4YZ 0.00000 0.00000 -0.00000 -0.00007 0.00000 46 4 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 47 2S 0.00004 0.00000 0.00000 -0.00000 0.00000 48 2PX -0.00001 -0.00000 0.00000 -0.00000 -0.00000 49 2PY 0.00021 -0.00000 0.00003 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 51 3S 0.00038 -0.00000 0.00004 0.00000 0.00000 52 3PX -0.00012 -0.00001 -0.00003 -0.00000 -0.00000 53 3PY 0.00078 -0.00000 0.00003 0.00000 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00009 0.00011 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 0.00002 -0.00000 0.00000 0.00000 67 3PX -0.00001 0.00000 -0.00003 -0.00000 -0.00000 68 3PY 0.00019 0.00001 0.00001 -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 0.00002 0.00000 0.00003 0.00000 0.00000 78 2PX 0.00002 -0.00000 0.00004 0.00000 0.00000 79 2PY 0.00006 -0.00000 0.00010 0.00000 0.00000 80 2PZ 0.00000 -0.00000 0.00000 0.00002 0.00000 81 3S 0.00014 -0.00000 0.00018 -0.00000 0.00000 82 3PX -0.00009 -0.00002 0.00008 -0.00000 -0.00000 83 3PY 0.00031 0.00001 0.00014 -0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00021 -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 0.00001 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 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00002 -0.00000 -0.00001 0.00000 -0.00000 93 8 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 98 3S 0.00000 -0.00000 0.00000 -0.00000 0.00000 99 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 100 3PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 102 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 106 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 107 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 114 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 123 10 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 124 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 125 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00003 -0.00000 0.00000 0.00000 -0.00000 127 12 H 1S -0.00002 0.00000 -0.00000 0.00000 -0.00000 128 2S -0.00049 0.00008 -0.00009 0.00000 -0.00000 129 13 H 1S 0.00686 -0.00072 0.00080 -0.00000 0.00000 130 2S 0.00603 -0.00076 0.00017 -0.00000 0.00000 131 14 H 1S -0.00001 0.00000 0.00002 0.00000 -0.00000 132 2S -0.00015 0.00008 0.00013 0.00000 -0.00000 31 32 33 34 35 31 3 C 1S 2.05263 32 2S -0.01385 0.32922 33 2PX 0.00000 0.00000 0.42471 34 2PY 0.00000 0.00000 0.00000 0.42019 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33087 36 3S -0.03123 0.21071 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07143 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07270 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12655 40 4XX -0.00161 0.00181 0.00000 0.00000 0.00000 41 4YY -0.00133 -0.00252 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01137 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 -0.00054 -0.00013 -0.00267 -0.00000 47 2S -0.00054 0.01105 0.00176 0.04161 0.00000 48 2PX -0.00013 0.00205 0.00009 0.00644 0.00000 49 2PY -0.00268 0.03993 0.00579 0.09029 0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00000 0.02183 51 3S 0.00070 0.00422 0.00328 0.01838 0.00000 52 3PX -0.00025 0.00118 0.00507 0.00650 0.00000 53 3PY -0.00114 0.01959 0.00079 0.01391 0.00000 54 3PZ -0.00000 0.00000 0.00000 0.00000 0.03222 55 4XX 0.00001 -0.00060 0.00006 -0.00156 -0.00000 56 4YY -0.00024 0.00322 0.00081 0.00123 0.00000 57 4ZZ 0.00000 -0.00033 -0.00006 -0.00067 0.00000 58 4XY -0.00003 0.00036 0.00137 0.00064 0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00011 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00195 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00013 -0.00023 -0.00000 63 2PX 0.00000 -0.00019 -0.00021 -0.00038 -0.00000 64 2PY 0.00000 -0.00016 -0.00014 -0.00029 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 66 3S -0.00005 -0.00006 -0.00263 0.00005 0.00000 67 3PX -0.00003 -0.00042 -0.00262 0.00328 0.00000 68 3PY -0.00015 0.00110 0.00166 0.00196 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00098 70 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 71 4YY -0.00000 0.00001 0.00002 0.00005 0.00000 72 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 73 4XY -0.00000 0.00002 0.00003 0.00010 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00003 -0.00000 0.00000 78 2PX 0.00000 -0.00003 -0.00007 -0.00002 -0.00000 79 2PY 0.00000 -0.00000 -0.00002 0.00000 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 81 3S 0.00004 -0.00077 -0.00193 0.00011 0.00000 82 3PX 0.00010 -0.00145 -0.00163 -0.00031 -0.00000 83 3PY 0.00002 -0.00020 -0.00026 -0.00003 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00150 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 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 93 8 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S -0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 98 3S -0.00000 0.00004 0.00003 0.00016 0.00000 99 3PX 0.00000 -0.00001 0.00001 -0.00011 -0.00000 100 3PY -0.00000 0.00004 0.00006 0.00014 0.00000 101 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 113 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 120 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 122 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 11 H 1S 0.00000 -0.00019 -0.00004 -0.00068 -0.00000 126 2S 0.00022 -0.00310 -0.00066 -0.01014 -0.00000 127 12 H 1S -0.00203 0.03192 0.09038 0.00934 0.00000 128 2S -0.00135 0.01319 0.05671 0.00557 -0.00000 129 13 H 1S 0.00000 -0.00019 -0.00011 -0.00063 -0.00000 130 2S 0.00022 -0.00305 -0.00126 -0.00897 -0.00000 131 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00000 0.00013 0.00039 0.00011 0.00000 36 37 38 39 40 36 3S 0.23561 37 3PX 0.00000 0.04105 38 3PY 0.00000 0.00000 0.04648 39 3PZ 0.00000 0.00000 0.00000 0.15057 40 4XX 0.00284 0.00000 0.00000 0.00000 0.00166 41 4YY -0.00254 0.00000 0.00000 0.00000 -0.00028 42 4ZZ -0.00724 0.00000 0.00000 0.00000 -0.00003 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 0.00006 -0.00144 -0.00000 0.00001 47 2S 0.00831 0.00124 0.02054 0.00000 -0.00061 48 2PX 0.00067 0.00247 0.00307 0.00000 0.00006 49 2PY 0.03497 0.00150 0.01467 0.00000 -0.00139 50 2PZ 0.00000 0.00000 0.00000 0.03160 -0.00000 51 3S -0.01449 0.00216 0.00197 -0.00000 -0.00172 52 3PX 0.00026 0.00477 0.00385 0.00000 -0.00019 53 3PY 0.01498 0.00023 0.00116 0.00000 -0.00136 54 3PZ 0.00000 0.00000 0.00000 0.05058 -0.00000 55 4XX -0.00161 -0.00010 -0.00170 -0.00000 0.00003 56 4YY 0.00302 0.00012 0.00063 0.00000 -0.00005 57 4ZZ -0.00052 -0.00005 -0.00047 -0.00000 0.00001 58 4XY 0.00023 0.00043 0.00005 0.00000 -0.00001 59 4XZ -0.00000 0.00000 -0.00000 0.00009 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00130 -0.00000 61 5 C 1S 0.00001 -0.00007 0.00012 0.00000 -0.00000 62 2S -0.00095 0.00014 -0.00225 -0.00000 0.00001 63 2PX -0.00069 -0.00008 -0.00110 -0.00000 0.00003 64 2PY -0.00307 -0.00002 -0.00310 -0.00000 0.00002 65 2PZ -0.00000 -0.00000 -0.00000 -0.00119 -0.00000 66 3S 0.00001 -0.00222 -0.00148 -0.00000 0.00005 67 3PX 0.00093 -0.00109 0.00466 -0.00000 0.00018 68 3PY 0.00003 0.00095 0.00016 -0.00000 -0.00013 69 3PZ -0.00000 -0.00000 -0.00000 -0.00499 -0.00000 70 4XX -0.00011 0.00002 -0.00013 0.00000 0.00000 71 4YY 0.00015 -0.00001 0.00030 0.00000 -0.00000 72 4ZZ 0.00002 -0.00001 0.00002 0.00000 -0.00000 73 4XY 0.00015 0.00005 0.00015 0.00000 -0.00000 74 4XZ -0.00000 -0.00000 -0.00000 0.00021 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00005 0.00009 0.00001 -0.00000 0.00000 77 2S -0.00086 -0.00116 -0.00011 0.00000 -0.00000 78 2PX -0.00147 -0.00032 -0.00052 -0.00000 0.00000 79 2PY -0.00013 -0.00049 -0.00012 -0.00000 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00153 -0.00000 81 3S -0.00523 -0.00497 0.00015 0.00000 0.00000 82 3PX -0.00463 -0.00047 -0.00080 -0.00000 0.00012 83 3PY -0.00089 -0.00072 -0.00022 0.00000 -0.00003 84 3PZ -0.00000 -0.00000 0.00000 -0.00770 -0.00000 85 4XX -0.00000 0.00005 -0.00004 -0.00000 0.00000 86 4YY 0.00002 -0.00001 0.00001 -0.00000 -0.00000 87 4ZZ 0.00002 0.00002 0.00000 -0.00000 -0.00000 88 4XY 0.00000 -0.00002 -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 0.00000 0.00000 91 7 H 1S 0.00001 -0.00000 0.00000 0.00000 0.00000 92 2S 0.00016 0.00009 0.00001 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 94 2S 0.00002 -0.00002 0.00007 0.00000 -0.00000 95 2PX 0.00006 0.00001 0.00013 0.00000 -0.00000 96 2PY 0.00009 0.00002 0.00019 0.00000 -0.00000 97 2PZ 0.00000 -0.00000 0.00000 -0.00001 -0.00000 98 3S 0.00061 0.00005 0.00145 0.00000 -0.00000 99 3PX 0.00005 -0.00000 -0.00022 -0.00000 0.00000 100 3PY 0.00057 0.00014 0.00090 0.00000 -0.00000 101 3PZ 0.00000 -0.00000 0.00000 -0.00012 -0.00000 102 4XX -0.00000 -0.00000 -0.00001 -0.00000 0.00000 103 4YY 0.00000 0.00000 0.00001 0.00000 -0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 113 3S -0.00000 0.00000 -0.00001 -0.00000 0.00000 114 3PX -0.00001 -0.00001 -0.00002 -0.00000 0.00000 115 3PY -0.00001 -0.00001 -0.00003 -0.00000 0.00000 116 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 117 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 120 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 124 2S 0.00003 0.00001 -0.00009 -0.00000 0.00000 125 11 H 1S -0.00351 0.00005 -0.00228 -0.00000 -0.00000 126 2S -0.01187 -0.00031 -0.01160 -0.00000 -0.00004 127 12 H 1S 0.03934 0.04140 0.00436 0.00000 0.00595 128 2S 0.02334 0.03705 0.00353 -0.00000 0.00537 129 13 H 1S -0.00396 -0.00069 -0.00155 -0.00000 -0.00002 130 2S -0.01269 -0.00198 -0.00789 -0.00000 -0.00055 131 14 H 1S 0.00008 0.00012 0.00010 0.00000 -0.00000 132 2S 0.00107 0.00142 0.00103 0.00000 -0.00002 41 42 43 44 45 41 4YY 0.00117 42 4ZZ 0.00009 0.00091 43 4XY -0.00000 -0.00000 0.00130 44 4XZ 0.00000 0.00000 0.00000 0.00029 45 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00061 46 4 C 1S -0.00025 0.00000 -0.00003 -0.00000 -0.00000 47 2S 0.00327 -0.00034 0.00039 -0.00000 0.00000 48 2PX 0.00065 -0.00002 0.00134 0.00000 0.00000 49 2PY 0.00153 -0.00080 0.00103 -0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00009 0.00183 51 3S 0.00339 -0.00041 0.00008 -0.00000 0.00000 52 3PX 0.00040 -0.00002 0.00032 0.00000 0.00000 53 3PY 0.00048 -0.00059 0.00007 -0.00000 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00004 0.00128 55 4XX -0.00003 0.00001 -0.00000 0.00000 -0.00000 56 4YY 0.00004 -0.00006 -0.00007 -0.00000 0.00000 57 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 58 4XY -0.00007 -0.00001 -0.00021 -0.00000 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 60 4YZ 0.00000 0.00000 -0.00000 0.00002 -0.00002 61 5 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 62 2S -0.00000 0.00000 0.00003 0.00000 -0.00000 63 2PX 0.00000 -0.00000 0.00009 0.00000 0.00000 64 2PY 0.00000 -0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00002 66 3S -0.00004 0.00001 0.00016 -0.00000 -0.00000 67 3PX -0.00004 -0.00003 0.00015 -0.00000 0.00000 68 3PY 0.00010 -0.00005 0.00010 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 0.00000 -0.00003 0.00020 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 0.00001 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 0.00002 0.00001 -0.00000 0.00000 0.00000 82 3PX -0.00002 0.00001 -0.00000 0.00000 -0.00000 83 3PY 0.00001 0.00001 -0.00001 -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 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 92 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 93 8 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 95 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 97 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 98 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 99 3PX -0.00000 0.00000 0.00000 -0.00000 0.00000 100 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 102 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 105 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 113 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 114 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 3PY -0.00000 0.00000 0.00000 0.00000 -0.00000 116 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 117 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 118 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 119 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 120 4XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 122 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 124 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 125 11 H 1S 0.00007 0.00000 0.00004 0.00000 0.00000 126 2S 0.00019 0.00008 0.00021 0.00000 0.00000 127 12 H 1S -0.00123 -0.00072 0.00156 -0.00000 -0.00000 128 2S -0.00259 -0.00076 0.00033 -0.00000 -0.00000 129 13 H 1S 0.00012 0.00000 0.00001 -0.00000 0.00000 130 2S 0.00099 0.00008 -0.00006 -0.00000 0.00000 131 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 132 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05304 47 2S -0.01401 0.33076 48 2PX 0.00000 0.00000 0.42555 49 2PY 0.00000 0.00000 0.00000 0.42804 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32103 51 3S -0.03250 0.22007 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09203 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07430 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12529 55 4XX -0.00149 -0.00033 0.00000 0.00000 0.00000 56 4YY -0.00147 -0.00021 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01146 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 -0.00051 -0.00241 -0.00026 -0.00000 62 2S -0.00052 0.01063 0.03650 0.00420 0.00000 63 2PX -0.00247 0.03693 0.08037 0.01221 0.00000 64 2PY -0.00024 0.00328 0.01217 -0.00064 -0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.01998 66 3S 0.00049 0.00563 0.02581 0.00013 -0.00000 67 3PX -0.00030 0.00973 0.00329 -0.00156 0.00000 68 3PY -0.00003 0.00325 0.00201 0.00736 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 0.02831 70 4XX -0.00022 0.00292 0.00059 0.00112 0.00000 71 4YY 0.00001 -0.00054 -0.00113 0.00005 0.00000 72 4ZZ 0.00000 -0.00034 -0.00072 -0.00005 -0.00000 73 4XY -0.00006 0.00076 0.00146 0.00070 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00190 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00008 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00034 -0.00000 -0.00000 78 2PX 0.00000 -0.00033 -0.00090 0.00001 0.00000 79 2PY 0.00000 -0.00003 -0.00009 0.00001 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 81 3S -0.00000 -0.00103 -0.00486 -0.00023 -0.00000 82 3PX -0.00002 -0.00168 -0.00217 -0.00059 0.00000 83 3PY 0.00005 -0.00065 -0.00221 -0.00010 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00133 85 4XX -0.00000 0.00004 0.00022 -0.00001 -0.00000 86 4YY 0.00000 -0.00000 -0.00002 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 0.00001 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00001 91 7 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 92 2S -0.00000 0.00013 0.00056 -0.00001 0.00000 93 8 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00007 -0.00011 -0.00018 -0.00000 95 2PX 0.00000 -0.00010 -0.00005 -0.00023 -0.00000 96 2PY 0.00000 -0.00011 -0.00038 -0.00020 -0.00000 97 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00003 98 3S 0.00009 -0.00138 -0.00242 -0.00476 -0.00000 99 3PX -0.00000 0.00002 0.00157 0.00207 0.00000 100 3PY 0.00001 0.00009 -0.00231 -0.00131 -0.00000 101 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00045 102 4XX -0.00000 0.00001 0.00002 0.00002 0.00000 103 4YY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 104 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 4XY -0.00000 0.00002 0.00005 0.00005 0.00000 106 4XZ -0.00000 0.00000 0.00000 0.00000 0.00001 107 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00001 108 9 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S -0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 111 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 3S -0.00000 0.00000 0.00001 0.00002 0.00000 114 3PX -0.00000 0.00001 0.00001 0.00003 -0.00000 115 3PY -0.00000 0.00001 0.00004 0.00001 -0.00000 116 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 117 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 121 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 122 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 10 H 1S 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 124 2S 0.00000 -0.00016 -0.00016 -0.00038 -0.00000 125 11 H 1S -0.00199 0.03141 0.05393 0.04553 0.00000 126 2S -0.00118 0.01129 0.03262 0.02908 0.00000 127 12 H 1S 0.00000 -0.00020 -0.00028 -0.00046 -0.00000 128 2S 0.00022 -0.00315 -0.00398 -0.00579 -0.00000 129 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 130 2S -0.00000 0.00014 -0.00001 0.00051 0.00000 131 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 51 52 53 54 55 51 3S 0.28475 52 3PX 0.00000 0.07474 53 3PY 0.00000 0.00000 0.05316 54 3PZ 0.00000 0.00000 0.00000 0.15217 55 4XX 0.00144 0.00000 0.00000 0.00000 0.00115 56 4YY -0.00101 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00761 0.00000 0.00000 0.00000 0.00002 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 -0.00001 -0.00089 -0.00004 0.00000 -0.00022 62 2S 0.00867 0.01588 -0.00007 -0.00000 0.00294 63 2PX 0.04435 0.01852 0.00839 0.00000 0.00106 64 2PY 0.00551 0.00604 0.00584 0.00000 0.00138 65 2PZ 0.00000 0.00000 0.00000 0.03075 0.00000 66 3S -0.01310 -0.00488 -0.00496 -0.00000 0.00208 67 3PX -0.00229 0.00005 0.00058 0.00000 0.00009 68 3PY 0.00438 0.00290 0.00524 0.00000 -0.00006 69 3PZ 0.00000 0.00000 -0.00000 0.04711 0.00000 70 4XX 0.00414 0.00078 0.00050 0.00000 0.00009 71 4YY -0.00202 -0.00155 -0.00023 0.00000 -0.00010 72 4ZZ -0.00061 -0.00051 0.00001 0.00000 -0.00005 73 4XY 0.00031 0.00009 0.00014 -0.00000 -0.00010 74 4XZ -0.00000 -0.00000 0.00000 0.00134 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00004 -0.00000 76 6 C 1S -0.00001 0.00005 -0.00005 -0.00000 -0.00000 77 2S -0.00090 -0.00228 0.00045 0.00000 0.00002 78 2PX -0.00556 -0.00674 0.00178 0.00000 0.00014 79 2PY -0.00019 -0.00004 -0.00071 -0.00000 0.00002 80 2PZ -0.00000 0.00000 -0.00000 -0.00121 -0.00000 81 3S -0.00361 -0.01031 0.00101 0.00000 0.00026 82 3PX -0.00947 -0.00462 0.00114 0.00000 0.00066 83 3PY -0.00202 -0.00159 -0.00081 0.00000 0.00004 84 3PZ -0.00000 0.00000 -0.00000 -0.00557 -0.00000 85 4XX 0.00048 0.00102 -0.00006 -0.00000 0.00000 86 4YY -0.00017 -0.00038 0.00000 0.00000 -0.00000 87 4ZZ 0.00002 0.00002 -0.00001 -0.00000 -0.00000 88 4XY -0.00002 -0.00004 -0.00008 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00012 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00006 -0.00000 91 7 H 1S 0.00012 0.00032 -0.00001 -0.00000 -0.00000 92 2S 0.00164 0.00394 -0.00010 -0.00000 -0.00001 93 8 C 1S 0.00001 -0.00001 0.00011 0.00000 0.00000 94 2S -0.00112 -0.00053 -0.00117 -0.00000 -0.00001 95 2PX -0.00333 -0.00021 0.00182 0.00000 -0.00000 96 2PY -0.00343 -0.00409 0.00071 0.00000 -0.00002 97 2PZ -0.00000 -0.00000 0.00000 0.00040 0.00000 98 3S -0.00884 -0.00420 -0.00341 -0.00000 -0.00028 99 3PX 0.00174 0.00208 0.00460 0.00000 0.00001 100 3PY -0.00272 -0.00246 0.00101 0.00000 -0.00019 101 3PZ -0.00000 -0.00000 0.00000 0.00125 0.00000 102 4XX 0.00032 0.00036 0.00006 0.00000 0.00000 103 4YY -0.00035 -0.00042 -0.00005 0.00000 0.00000 104 4ZZ -0.00004 -0.00004 0.00003 -0.00000 -0.00000 105 4XY 0.00019 -0.00000 0.00001 0.00000 0.00000 106 4XZ -0.00000 -0.00000 -0.00000 0.00011 0.00000 107 4YZ -0.00000 -0.00000 0.00000 0.00015 0.00000 108 9 O 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 109 2S 0.00001 0.00001 -0.00005 -0.00000 -0.00000 110 2PX 0.00006 0.00001 -0.00005 -0.00000 0.00000 111 2PY 0.00005 0.00014 0.00002 -0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00000 113 3S 0.00008 0.00031 0.00011 0.00000 0.00000 114 3PX 0.00066 0.00007 -0.00020 -0.00000 0.00000 115 3PY 0.00063 0.00154 0.00027 -0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00034 -0.00000 117 4XX 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 118 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 4XY 0.00001 0.00001 -0.00000 -0.00000 -0.00000 121 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 122 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 10 H 1S -0.00039 0.00037 0.00015 -0.00000 0.00000 124 2S -0.00092 0.00129 0.00063 -0.00000 0.00003 125 11 H 1S 0.03995 0.02386 0.02115 0.00000 0.00116 126 2S 0.02267 0.01918 0.01773 0.00000 0.00159 127 12 H 1S -0.00343 -0.00084 -0.00139 -0.00000 0.00003 128 2S -0.01030 -0.00455 -0.00594 -0.00000 0.00050 129 13 H 1S 0.00010 -0.00002 0.00028 0.00000 -0.00000 130 2S 0.00123 -0.00025 0.00285 0.00000 -0.00000 131 14 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 132 2S 0.00025 0.00030 0.00024 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00101 57 4ZZ 0.00004 0.00093 58 4XY -0.00000 0.00000 0.00173 59 4XZ 0.00000 0.00000 0.00000 0.00046 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 61 5 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 62 2S -0.00057 -0.00034 0.00070 -0.00000 -0.00000 63 2PX -0.00124 -0.00077 0.00163 -0.00000 -0.00000 64 2PY 0.00005 -0.00010 0.00066 0.00000 -0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00184 0.00024 66 3S -0.00098 -0.00042 0.00053 -0.00000 -0.00000 67 3PX -0.00056 -0.00032 0.00009 -0.00000 0.00000 68 3PY -0.00005 -0.00012 0.00025 0.00000 0.00000 69 3PZ -0.00000 -0.00000 -0.00000 0.00117 0.00018 70 4XX -0.00004 -0.00006 -0.00011 -0.00000 -0.00000 71 4YY 0.00002 0.00001 -0.00001 -0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 73 4XY -0.00000 -0.00001 -0.00009 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 75 4YZ 0.00000 0.00000 -0.00000 0.00001 0.00000 76 6 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 77 2S -0.00000 0.00000 0.00001 0.00000 -0.00000 78 2PX -0.00001 -0.00000 0.00004 0.00000 0.00000 79 2PY -0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 81 3S -0.00008 0.00002 0.00007 0.00000 -0.00000 82 3PX -0.00021 -0.00001 0.00012 0.00000 0.00000 83 3PY 0.00001 0.00001 -0.00012 0.00000 0.00000 84 3PZ -0.00000 0.00000 -0.00000 0.00021 -0.00004 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 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 8 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S 0.00001 0.00000 0.00002 0.00000 0.00000 95 2PX 0.00001 0.00000 0.00002 0.00000 0.00000 96 2PY 0.00003 0.00000 0.00007 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00032 0.00004 0.00013 -0.00000 0.00000 99 3PX -0.00000 -0.00001 0.00006 -0.00000 0.00000 100 3PY 0.00021 0.00000 0.00004 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 0.00000 0.00004 0.00003 102 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 105 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 114 3PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 115 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 118 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 124 2S -0.00005 -0.00000 -0.00007 0.00000 0.00000 125 11 H 1S 0.00062 -0.00071 0.00459 0.00000 0.00000 126 2S 0.00066 -0.00072 0.00101 0.00000 0.00000 127 12 H 1S -0.00001 0.00000 0.00010 0.00000 -0.00000 128 2S -0.00046 0.00008 0.00036 -0.00000 -0.00000 129 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 2S -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 131 14 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05304 62 2S -0.01407 0.33294 63 2PX 0.00000 0.00000 0.43010 64 2PY 0.00000 0.00000 -0.00000 0.42235 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.34163 66 3S -0.03461 0.23802 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.02222 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05743 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12381 70 4XX -0.00133 -0.00254 0.00000 0.00000 0.00000 71 4YY -0.00138 -0.00207 0.00000 0.00000 0.00000 72 4ZZ -0.00092 -0.01073 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 -0.00050 -0.00146 -0.00117 -0.00000 77 2S -0.00050 0.01038 0.02243 0.01715 0.00000 78 2PX -0.00143 0.02201 0.02146 0.03533 0.00000 79 2PY -0.00122 0.01915 0.03511 0.01174 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.01961 81 3S -0.00026 0.01232 0.02490 0.01981 0.00000 82 3PX -0.00059 0.01255 0.00017 0.01841 0.00000 83 3PY -0.00001 0.00221 0.01984 -0.00196 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.02820 85 4XX -0.00005 0.00074 -0.00118 0.00200 -0.00000 86 4YY -0.00002 0.00020 0.00114 -0.00100 -0.00000 87 4ZZ 0.00000 -0.00034 -0.00044 -0.00041 0.00000 88 4XY -0.00019 0.00220 0.00172 0.00099 0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00109 90 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00092 91 7 H 1S 0.00000 -0.00019 -0.00068 -0.00008 -0.00000 92 2S 0.00024 -0.00360 -0.01030 0.00015 -0.00000 93 8 C 1S 0.00000 -0.00028 -0.00008 -0.00174 -0.00000 94 2S -0.00030 0.00774 0.00157 0.03279 0.00000 95 2PX -0.00005 0.00088 -0.00004 0.00377 0.00000 96 2PY -0.00166 0.02922 0.00488 0.08046 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 0.00749 98 3S 0.00051 -0.00239 0.00251 0.03632 0.00000 99 3PX 0.00001 -0.00033 0.01071 0.00258 0.00000 100 3PY 0.00037 0.00034 0.00099 0.01359 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.01101 102 4XX 0.00001 -0.00064 0.00005 -0.00197 -0.00000 103 4YY -0.00020 0.00343 0.00081 0.00364 0.00000 104 4ZZ 0.00000 -0.00016 -0.00001 -0.00039 0.00000 105 4XY -0.00004 0.00049 0.00087 0.00133 0.00000 106 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00016 107 4YZ -0.00000 0.00000 0.00000 0.00000 0.00165 108 9 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00001 -0.00002 -0.00004 -0.00000 110 2PX -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 111 2PY 0.00000 -0.00009 -0.00011 -0.00033 -0.00000 112 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 113 3S -0.00000 0.00000 -0.00166 0.00019 0.00000 114 3PX -0.00002 0.00028 -0.00045 0.00095 -0.00000 115 3PY 0.00013 -0.00309 -0.00265 -0.00615 -0.00000 116 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 117 4XX 0.00000 -0.00001 0.00001 -0.00002 -0.00000 118 4YY 0.00000 -0.00000 0.00003 -0.00000 -0.00000 119 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 4XY -0.00000 -0.00000 -0.00000 0.00003 0.00000 121 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 122 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 123 10 H 1S 0.00000 -0.00023 -0.00001 -0.00094 -0.00000 124 2S 0.00037 -0.00551 -0.00052 -0.01493 -0.00000 125 11 H 1S 0.00000 -0.00018 -0.00076 -0.00001 -0.00000 126 2S 0.00022 -0.00315 -0.01000 -0.00056 -0.00000 127 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00000 0.00012 0.00034 0.00013 0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00000 0.00000 0.00001 0.00000 131 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00000 0.00013 0.00014 0.00034 0.00000 66 67 68 69 70 66 3S 0.45865 67 3PX 0.00000 0.02786 68 3PY 0.00000 0.00000 0.06786 69 3PZ 0.00000 0.00000 0.00000 0.14039 70 4XX -0.00365 0.00000 0.00000 0.00000 0.00125 71 4YY -0.00039 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00711 0.00000 0.00000 0.00000 0.00008 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 0.00010 -0.00045 0.00009 -0.00000 -0.00006 77 2S 0.00932 0.00592 0.00796 0.00000 0.00066 78 2PX 0.01573 -0.00002 0.01022 -0.00000 -0.00139 79 2PY 0.01200 0.00460 0.00095 0.00000 0.00155 80 2PZ 0.00000 -0.00000 0.00000 0.02905 -0.00000 81 3S 0.01728 0.00133 -0.00065 -0.00000 0.00133 82 3PX -0.00385 0.00276 0.00783 0.00000 -0.00065 83 3PY -0.02449 -0.00083 -0.00479 -0.00000 0.00041 84 3PZ -0.00000 0.00000 -0.00000 0.04478 -0.00000 85 4XX -0.00023 -0.00017 -0.00011 -0.00000 0.00011 86 4YY 0.00114 0.00016 -0.00029 0.00000 -0.00018 87 4ZZ -0.00056 -0.00015 -0.00030 -0.00000 -0.00001 88 4XY 0.00098 0.00001 0.00000 0.00000 -0.00007 89 4XZ 0.00000 -0.00000 -0.00000 0.00068 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00061 -0.00000 91 7 H 1S -0.00304 0.00120 -0.00100 -0.00000 0.00013 92 2S -0.02205 -0.00456 0.00006 -0.00000 0.00099 93 8 C 1S -0.00001 -0.00047 -0.00002 0.00000 0.00000 94 2S 0.00791 0.00364 0.00301 -0.00000 -0.00047 95 2PX -0.00225 0.00847 -0.00008 0.00000 0.00003 96 2PY 0.04009 -0.00016 0.01414 0.00000 -0.00107 97 2PZ 0.00000 0.00000 0.00000 0.00886 -0.00000 98 3S -0.03404 0.00105 -0.01582 -0.00000 -0.00189 99 3PX -0.00440 0.00094 -0.00109 0.00000 -0.00004 100 3PY -0.03326 -0.00107 -0.00287 -0.00000 -0.00098 101 3PZ -0.00000 0.00000 -0.00000 0.01263 -0.00000 102 4XX -0.00546 -0.00009 -0.00373 -0.00000 0.00002 103 4YY 0.00790 0.00002 0.00377 0.00000 -0.00007 104 4ZZ -0.00004 -0.00017 0.00004 -0.00000 0.00000 105 4XY 0.00098 -0.00037 0.00040 0.00000 -0.00000 106 4XZ -0.00000 -0.00000 -0.00000 0.00017 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00132 -0.00000 108 9 O 1S 0.00003 0.00008 -0.00018 -0.00000 -0.00000 109 2S -0.00013 -0.00056 0.00267 0.00000 0.00000 110 2PX 0.00267 0.00148 0.00145 -0.00000 0.00000 111 2PY -0.00894 -0.00019 -0.00811 -0.00000 0.00001 112 2PZ -0.00000 -0.00000 -0.00000 -0.00111 0.00000 113 3S -0.00333 -0.00567 0.00854 0.00000 0.00003 114 3PX 0.01258 0.00242 0.00614 -0.00000 0.00004 115 3PY -0.04276 -0.00195 -0.02305 -0.00000 0.00021 116 3PZ -0.00000 -0.00000 -0.00000 -0.00626 0.00000 117 4XX 0.00040 0.00033 0.00012 -0.00000 0.00000 118 4YY -0.00038 -0.00000 -0.00045 -0.00000 -0.00000 119 4ZZ 0.00007 -0.00003 0.00002 -0.00000 -0.00000 120 4XY -0.00024 0.00006 -0.00026 -0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 122 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 10 H 1S -0.01003 0.00068 -0.00997 -0.00000 -0.00000 124 2S -0.05198 0.00266 -0.03304 -0.00000 0.00012 125 11 H 1S -0.00419 -0.00241 0.00021 0.00000 0.00009 126 2S -0.01867 -0.00769 -0.00019 -0.00000 0.00045 127 12 H 1S 0.00008 0.00021 -0.00006 -0.00000 -0.00000 128 2S 0.00087 0.00198 -0.00038 -0.00000 0.00000 129 13 H 1S 0.00001 0.00000 -0.00000 -0.00000 -0.00000 130 2S 0.00023 0.00003 0.00033 0.00000 -0.00000 131 14 H 1S 0.00008 0.00014 0.00002 0.00000 0.00000 132 2S 0.00091 0.00124 0.00043 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00146 72 4ZZ 0.00006 0.00083 73 4XY 0.00000 -0.00000 0.00118 74 4XZ -0.00000 0.00000 0.00000 0.00074 75 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00037 76 6 C 1S -0.00002 0.00000 -0.00019 -0.00000 -0.00000 77 2S 0.00030 -0.00033 0.00213 0.00000 0.00000 78 2PX 0.00137 -0.00041 0.00143 -0.00000 0.00000 79 2PY -0.00115 -0.00030 0.00075 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00111 0.00071 81 3S -0.00046 -0.00063 0.00106 0.00000 0.00000 82 3PX 0.00005 -0.00031 0.00003 -0.00000 -0.00000 83 3PY -0.00048 -0.00003 -0.00004 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 -0.00000 0.00080 0.00043 85 4XX -0.00026 -0.00001 -0.00002 0.00000 -0.00000 86 4YY 0.00006 -0.00000 -0.00002 -0.00000 0.00000 87 4ZZ -0.00000 0.00002 -0.00004 -0.00000 0.00000 88 4XY -0.00001 -0.00004 0.00005 0.00000 0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00003 90 4YZ 0.00000 -0.00000 0.00000 -0.00007 -0.00001 91 7 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00000 92 2S -0.00047 0.00007 -0.00006 0.00000 -0.00000 93 8 C 1S -0.00019 0.00000 -0.00002 -0.00000 -0.00000 94 2S 0.00336 -0.00022 0.00028 -0.00000 0.00000 95 2PX 0.00041 -0.00002 0.00066 0.00000 0.00000 96 2PY 0.00202 -0.00055 0.00079 -0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00005 0.00082 98 3S 0.00464 -0.00026 0.00011 -0.00000 0.00000 99 3PX 0.00033 -0.00002 -0.00006 -0.00000 0.00000 100 3PY 0.00143 -0.00019 0.00009 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 0.00000 0.00003 0.00058 102 4XX -0.00003 0.00001 -0.00000 0.00000 -0.00000 103 4YY 0.00001 -0.00005 -0.00005 -0.00000 0.00000 104 4ZZ -0.00005 0.00001 -0.00001 0.00000 0.00000 105 4XY -0.00004 -0.00001 -0.00012 -0.00000 -0.00000 106 4XZ -0.00000 -0.00000 -0.00000 0.00001 -0.00003 107 4YZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00008 108 9 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 -0.00000 0.00001 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.00002 0.00001 0.00001 -0.00000 -0.00000 114 3PX 0.00003 -0.00001 0.00009 0.00000 0.00000 115 3PY 0.00002 0.00003 0.00018 -0.00000 0.00000 116 3PZ 0.00000 -0.00000 0.00000 0.00004 0.00014 117 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 119 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 120 4XY 0.00000 -0.00000 0.00001 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00005 0.00000 0.00003 0.00000 0.00000 124 2S 0.00002 0.00012 0.00017 0.00000 0.00000 125 11 H 1S -0.00001 0.00000 0.00002 0.00000 -0.00000 126 2S -0.00015 0.00008 0.00012 0.00000 -0.00000 127 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2S -0.00001 -0.00000 -0.00001 0.00000 -0.00000 129 13 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 -0.00000 0.00000 -0.00000 0.00000 131 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 76 77 78 79 80 76 6 C 1S 2.05310 77 2S -0.01404 0.33134 78 2PX 0.00000 0.00000 0.43354 79 2PY 0.00000 0.00000 0.00000 0.42649 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31767 81 3S -0.03261 0.22048 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.08876 -0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00000 0.07376 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.11853 85 4XX -0.00161 0.00158 0.00000 0.00000 0.00000 86 4YY -0.00135 -0.00216 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01138 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 H 1S -0.00205 0.03228 0.09002 0.01064 0.00000 92 2S -0.00123 0.01182 0.05087 0.00638 0.00000 93 8 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00005 -0.00002 -0.00022 -0.00000 95 2PX 0.00000 -0.00001 0.00000 0.00001 -0.00000 96 2PY 0.00000 -0.00023 -0.00011 -0.00076 -0.00000 97 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00003 98 3S 0.00006 -0.00072 -0.00007 -0.00467 -0.00000 99 3PX -0.00002 0.00030 -0.00041 0.00254 0.00000 100 3PY 0.00016 -0.00207 0.00012 -0.00625 -0.00000 101 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00014 102 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4YY -0.00000 0.00001 0.00001 0.00007 0.00000 104 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY -0.00000 0.00001 0.00000 0.00004 0.00000 106 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 107 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00001 108 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 111 2PY 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 112 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 3S 0.00000 -0.00007 0.00002 -0.00037 -0.00000 114 3PX 0.00000 -0.00000 -0.00005 -0.00003 -0.00000 115 3PY 0.00000 -0.00019 -0.00007 -0.00049 -0.00000 116 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 117 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 118 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 119 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 120 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 121 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00000 0.00009 0.00016 0.00033 0.00000 125 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 0.00013 0.00043 0.00013 0.00000 127 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 128 2S 0.00000 -0.00000 0.00001 -0.00000 -0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00000 0.00014 0.00010 0.00040 0.00000 131 14 H 1S 0.00000 -0.00020 -0.00004 -0.00069 -0.00000 132 2S 0.00023 -0.00323 -0.00068 -0.00901 -0.00000 81 82 83 84 85 81 3S 0.28025 82 3PX 0.00000 0.07171 83 3PY 0.00000 -0.00000 0.07362 84 3PZ 0.00000 0.00000 0.00000 0.13762 85 4XX 0.00353 0.00000 0.00000 0.00000 0.00159 86 4YY -0.00291 0.00000 0.00000 0.00000 -0.00025 87 4ZZ -0.00759 0.00000 0.00000 0.00000 -0.00002 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 H 1S 0.04385 0.04383 0.00212 -0.00000 0.00559 92 2S 0.02311 0.02996 0.00429 0.00000 0.00506 93 8 C 1S 0.00010 0.00005 0.00019 0.00000 0.00000 94 2S -0.00214 -0.00102 -0.00274 -0.00000 -0.00000 95 2PX -0.00053 0.00045 -0.00125 -0.00000 0.00000 96 2PY -0.00465 -0.00160 -0.00037 -0.00000 -0.00002 97 2PZ -0.00000 -0.00000 -0.00000 0.00047 -0.00000 98 3S -0.00759 -0.00129 -0.00146 -0.00000 -0.00019 99 3PX 0.00166 -0.00078 0.00243 0.00000 0.00000 100 3PY -0.01331 0.00032 0.00698 0.00000 -0.00030 101 3PZ -0.00000 0.00000 0.00000 0.00076 -0.00000 102 4XX -0.00005 0.00007 0.00045 0.00000 0.00000 103 4YY 0.00034 -0.00004 -0.00033 -0.00000 -0.00000 104 4ZZ 0.00005 0.00002 0.00005 -0.00000 0.00000 105 4XY 0.00004 -0.00009 0.00049 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 107 4YZ 0.00000 -0.00000 0.00000 0.00017 -0.00000 108 9 O 1S -0.00000 0.00001 -0.00002 -0.00000 -0.00000 109 2S 0.00008 -0.00011 0.00026 0.00000 0.00000 110 2PX 0.00000 -0.00024 -0.00046 -0.00000 -0.00000 111 2PY -0.00105 -0.00015 0.00299 0.00000 0.00000 112 2PZ -0.00000 -0.00000 0.00000 -0.00019 0.00000 113 3S -0.00000 -0.00059 0.00182 0.00000 0.00000 114 3PX -0.00001 -0.00155 -0.00204 -0.00000 0.00000 115 3PY -0.00635 -0.00089 0.01405 0.00000 0.00001 116 3PZ -0.00000 -0.00000 0.00000 -0.00142 0.00000 117 4XX 0.00002 0.00001 -0.00019 -0.00000 0.00000 118 4YY -0.00007 -0.00000 0.00025 0.00000 -0.00000 119 4ZZ 0.00001 -0.00000 0.00000 -0.00000 -0.00000 120 4XY -0.00002 -0.00001 0.00001 0.00000 0.00000 121 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 122 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 123 10 H 1S 0.00005 0.00014 0.00028 0.00000 0.00000 124 2S 0.00094 0.00207 0.00488 0.00000 0.00001 125 11 H 1S 0.00009 0.00017 0.00010 0.00000 -0.00000 126 2S 0.00135 0.00245 0.00125 0.00000 -0.00002 127 12 H 1S 0.00001 0.00002 0.00000 -0.00000 0.00000 128 2S 0.00021 0.00042 0.00002 -0.00000 0.00000 129 13 H 1S 0.00010 -0.00001 0.00024 0.00000 -0.00000 130 2S 0.00118 -0.00005 0.00239 0.00000 -0.00001 131 14 H 1S -0.00352 -0.00019 -0.00222 -0.00000 -0.00000 132 2S -0.01101 -0.00099 -0.00951 -0.00000 -0.00005 86 87 88 89 90 86 4YY 0.00106 87 4ZZ 0.00009 0.00091 88 4XY -0.00000 -0.00000 0.00143 89 4XZ 0.00000 0.00000 0.00000 0.00030 90 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00067 91 7 H 1S -0.00117 -0.00071 0.00180 -0.00000 -0.00000 92 2S -0.00250 -0.00067 0.00035 -0.00000 -0.00000 93 8 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 94 2S 0.00002 0.00000 -0.00000 -0.00000 0.00000 95 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2PY 0.00014 0.00000 0.00001 -0.00000 0.00000 97 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00001 98 3S 0.00034 0.00003 -0.00005 -0.00000 0.00000 99 3PX -0.00001 -0.00001 -0.00003 0.00000 -0.00000 100 3PY 0.00053 0.00005 -0.00005 -0.00000 0.00000 101 3PZ 0.00000 -0.00000 -0.00000 0.00001 0.00008 102 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 105 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 109 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 113 3S 0.00001 0.00000 0.00000 -0.00000 0.00000 114 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 3PY -0.00004 0.00000 0.00001 -0.00000 -0.00000 116 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00001 117 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 118 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 119 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 121 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 123 10 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 124 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 125 11 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 126 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 127 12 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 128 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 129 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 2S 0.00000 -0.00000 -0.00001 0.00000 0.00000 131 14 H 1S 0.00007 0.00000 0.00004 0.00000 0.00000 132 2S 0.00024 0.00008 0.00022 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21437 92 2S 0.10079 0.13956 93 8 C 1S 0.00000 0.00003 2.05387 94 2S -0.00001 -0.00079 -0.01606 0.35868 95 2PX -0.00000 -0.00054 0.00000 0.00000 0.43216 96 2PY -0.00003 -0.00123 0.00000 0.00000 -0.00000 97 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 98 3S -0.00050 -0.00278 -0.02669 0.21758 0.00000 99 3PX -0.00021 -0.00202 0.00000 0.00000 0.03624 100 3PY -0.00087 -0.00022 0.00000 0.00000 -0.00000 101 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00020 -0.00144 0.00010 0.00000 103 4YY -0.00000 -0.00016 -0.00126 -0.00374 0.00000 104 4ZZ -0.00000 0.00000 -0.00081 -0.01371 0.00000 105 4XY -0.00000 0.00008 0.00000 0.00000 0.00000 106 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 107 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 9 O 1S 0.00000 -0.00002 0.00000 -0.00028 -0.00186 109 2S -0.00000 0.00031 -0.00018 0.00473 0.02793 110 2PX -0.00000 0.00026 -0.00163 0.04017 0.07146 111 2PY -0.00000 0.00133 -0.00030 0.00613 0.02254 112 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 113 3S -0.00001 0.00323 0.00003 -0.01827 -0.00057 114 3PX -0.00005 0.00112 -0.00658 0.05534 0.03145 115 3PY -0.00004 0.00776 -0.00129 0.00823 0.01615 116 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 117 4XX -0.00000 -0.00011 -0.00064 0.00624 0.00487 118 4YY -0.00000 0.00003 0.00002 -0.00019 0.00109 119 4ZZ -0.00000 -0.00002 0.00001 -0.00054 -0.00045 120 4XY 0.00000 -0.00000 -0.00030 0.00171 0.00344 121 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 123 10 H 1S 0.00000 0.00002 -0.00177 0.02985 0.05807 124 2S -0.00000 0.00061 -0.00068 0.00688 0.03729 125 11 H 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00002 126 2S -0.00000 -0.00013 0.00001 -0.00049 -0.00034 127 12 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 128 2S 0.00000 0.00002 0.00000 -0.00000 -0.00000 129 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 130 2S -0.00000 -0.00015 -0.00000 0.00000 0.00000 131 14 H 1S -0.00001 -0.00065 0.00000 -0.00000 0.00000 132 2S -0.00078 -0.00298 0.00000 -0.00000 0.00000 96 97 98 99 100 96 2PY 0.43091 97 2PZ 0.00000 0.26637 98 3S 0.00000 0.00000 0.28598 99 3PX -0.00000 0.00000 0.00000 0.04066 100 3PY 0.06614 0.00000 0.00000 0.00000 0.07103 101 3PZ 0.00000 0.08758 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00038 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.00180 0.00000 0.00000 104 4ZZ 0.00000 0.00000 -0.00671 0.00000 0.00000 105 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.00029 -0.00000 0.00142 0.00004 -0.00014 109 2S 0.00458 0.00000 -0.02431 -0.00559 0.00175 110 2PX 0.02206 0.00000 0.00710 0.00052 0.00844 111 2PY 0.00046 0.00000 0.00645 -0.00169 0.01944 112 2PZ 0.00000 0.03015 0.00000 0.00000 0.00000 113 3S -0.00180 -0.00000 -0.06924 -0.01795 -0.00324 114 3PX 0.01414 0.00000 0.00955 -0.00027 0.01183 115 3PY -0.00226 -0.00000 0.01396 -0.00396 0.04761 116 3PZ -0.00000 0.05864 0.00000 0.00000 0.00000 117 4XX 0.00401 0.00000 0.00299 -0.00005 0.00179 118 4YY 0.00005 0.00000 0.00087 0.00078 -0.00063 119 4ZZ -0.00000 0.00000 -0.00054 0.00055 0.00018 120 4XY 0.00049 0.00000 0.00040 -0.00001 0.00078 121 4XZ 0.00000 0.00481 -0.00000 -0.00000 0.00000 122 4YZ -0.00000 0.00091 0.00000 0.00000 -0.00000 123 10 H 1S 0.03470 0.00000 0.05201 0.02703 0.00302 124 2S 0.02498 0.00000 0.04857 0.01902 -0.00415 125 11 H 1S -0.00001 -0.00000 -0.00064 -0.00040 0.00008 126 2S -0.00067 -0.00000 -0.00302 -0.00122 0.00006 127 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 2S -0.00000 -0.00000 -0.00006 0.00000 -0.00006 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 132 2S -0.00000 -0.00000 -0.00005 0.00001 -0.00009 101 102 103 104 105 101 3PZ 0.08902 102 4XX 0.00000 0.00304 103 4YY 0.00000 -0.00075 0.00280 104 4ZZ 0.00000 -0.00014 0.00028 0.00135 105 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00435 106 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 108 9 O 1S -0.00000 -0.00053 0.00003 0.00000 -0.00029 109 2S 0.00000 0.00572 -0.00082 -0.00049 0.00309 110 2PX 0.00000 -0.00216 -0.00064 -0.00095 0.00606 111 2PY 0.00000 0.00623 0.00077 -0.00021 0.00128 112 2PZ 0.03043 0.00000 0.00000 0.00000 0.00000 113 3S -0.00000 0.00837 -0.00152 -0.00115 0.00139 114 3PX 0.00000 -0.00269 0.00005 -0.00251 0.00132 115 3PY 0.00000 0.00614 -0.00181 -0.00067 0.00377 116 3PZ 0.06496 0.00000 0.00000 -0.00000 0.00000 117 4XX 0.00000 -0.00022 -0.00004 -0.00017 0.00033 118 4YY 0.00000 0.00006 -0.00005 0.00001 0.00004 119 4ZZ -0.00000 -0.00007 0.00002 0.00004 -0.00001 120 4XY 0.00000 0.00024 0.00005 -0.00007 0.00003 121 4XZ 0.00188 0.00000 0.00000 0.00000 -0.00000 122 4YZ 0.00036 0.00000 -0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00338 -0.00135 -0.00055 0.00598 124 2S 0.00000 0.00622 -0.00375 -0.00024 0.00189 125 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2S 0.00000 0.00011 -0.00005 -0.00000 -0.00008 127 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 128 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 129 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 130 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00147 107 4YZ 0.00000 0.00077 108 9 O 1S -0.00000 0.00000 2.07851 109 2S -0.00000 -0.00000 -0.04275 0.51019 110 2PX 0.00000 -0.00000 0.00000 0.00000 0.64524 111 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PZ 0.00449 0.00092 0.00000 0.00000 0.00000 113 3S -0.00000 -0.00000 -0.04000 0.44226 0.00000 114 3PX -0.00000 0.00000 0.00000 0.00000 0.17407 115 3PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 116 3PZ 0.00421 0.00092 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00036 -0.00536 0.00000 118 4YY 0.00000 -0.00000 -0.00039 -0.00571 0.00000 119 4ZZ 0.00000 0.00000 -0.00047 -0.00283 0.00000 120 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00049 0.00012 -0.00000 -0.00000 0.00000 122 4YZ 0.00012 -0.00001 -0.00000 -0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00042 124 2S 0.00000 -0.00000 0.00004 -0.00118 -0.01083 125 11 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 129 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 130 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 14 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 111 112 113 114 115 111 2PY 0.79807 112 2PZ 0.00000 0.54711 113 3S 0.00000 0.00000 0.74616 114 3PX -0.00000 0.00000 0.00000 0.19137 115 3PY 0.26621 0.00000 0.00000 -0.00000 0.35811 116 3PZ 0.00000 0.17594 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.01752 0.00000 0.00000 118 4YY 0.00000 0.00000 -0.00841 0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.00356 0.00000 0.00000 120 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 123 10 H 1S -0.00004 -0.00000 -0.00039 -0.00729 -0.00088 124 2S -0.00103 -0.00000 0.00465 -0.03577 -0.00429 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00001 0.00000 0.00002 -0.00005 0.00010 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 130 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 131 14 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 116 117 118 119 120 116 3PZ 0.22651 117 4XX 0.00000 0.00312 118 4YY 0.00000 -0.00004 0.00093 119 4ZZ 0.00000 0.00004 0.00005 0.00027 120 4XY 0.00000 0.00000 0.00000 -0.00000 0.00150 121 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 122 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 123 10 H 1S -0.00000 0.00002 -0.00001 -0.00000 0.00001 124 2S -0.00000 -0.00103 0.00014 -0.00003 0.00001 125 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 127 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 128 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4XZ 0.00181 122 4YZ 0.00000 0.00035 123 10 H 1S 0.00000 -0.00000 0.22283 124 2S -0.00000 0.00000 0.13092 0.22844 125 11 H 1S 0.00000 -0.00000 -0.00000 0.00077 0.21662 126 2S -0.00000 0.00000 0.00092 0.00818 0.10947 127 12 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 -0.00000 0.00000 0.00001 -0.00081 129 13 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 130 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 131 14 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.15149 127 12 H 1S -0.00073 0.21676 128 2S -0.00339 0.10962 0.14657 129 13 H 1S -0.00000 -0.00001 -0.00082 0.21708 130 2S -0.00017 -0.00081 -0.00375 0.10979 0.14722 131 14 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00080 132 2S 0.00002 -0.00000 -0.00016 -0.00081 -0.00371 131 132 131 14 H 1S 0.21672 132 2S 0.10920 0.14548 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71112 3 2PX 0.75543 4 2PY 0.76028 5 2PZ 0.56177 6 3S 0.51989 7 3PX 0.19180 8 3PY 0.20368 9 3PZ 0.42514 10 4XX 0.00615 11 4YY 0.00524 12 4ZZ -0.02433 13 4XY 0.01476 14 4XZ 0.00365 15 4YZ 0.00403 16 2 C 1S 1.99191 17 2S 0.71497 18 2PX 0.76395 19 2PY 0.75618 20 2PZ 0.54629 21 3S 0.51857 22 3PX 0.17587 23 3PY 0.22876 24 3PZ 0.41249 25 4XX 0.00082 26 4YY 0.01363 27 4ZZ -0.02434 28 4XY 0.01133 29 4XZ 0.00595 30 4YZ 0.00216 31 3 C 1S 1.99189 32 2S 0.71082 33 2PX 0.75447 34 2PY 0.75916 35 2PZ 0.56503 36 3S 0.51756 37 3PX 0.22280 38 3PY 0.17544 39 3PZ 0.42545 40 4XX 0.01276 41 4YY 0.00122 42 4ZZ -0.02432 43 4XY 0.01208 44 4XZ 0.00239 45 4YZ 0.00530 46 4 C 1S 1.99192 47 2S 0.71302 48 2PX 0.75822 49 2PY 0.76428 50 2PZ 0.54901 51 3S 0.52785 52 3PX 0.23247 53 3PY 0.20840 54 3PZ 0.42209 55 4XX 0.00605 56 4YY 0.00545 57 4ZZ -0.02452 58 4XY 0.01472 59 4XZ 0.00386 60 4YZ 0.00445 61 5 C 1S 1.99191 62 2S 0.71323 63 2PX 0.76769 64 2PY 0.74690 65 2PZ 0.58383 66 3S 0.47954 67 3PX 0.07421 68 3PY 0.12808 69 3PZ 0.41385 70 4XX 0.00196 71 4YY 0.00454 72 4ZZ -0.02302 73 4XY 0.01230 74 4XZ 0.00621 75 4YZ 0.00328 76 6 C 1S 1.99192 77 2S 0.71401 78 2PX 0.76500 79 2PY 0.76625 80 2PZ 0.54175 81 3S 0.53448 82 3PX 0.25220 83 3PY 0.18160 84 3PZ 0.39871 85 4XX 0.01190 86 4YY 0.00145 87 4ZZ -0.02434 88 4XY 0.01284 89 4XZ 0.00240 90 4YZ 0.00576 91 7 H 1S 0.52708 92 2S 0.30863 93 8 C 1S 1.99199 94 2S 0.73169 95 2PX 0.74746 96 2PY 0.75010 97 2PZ 0.46658 98 3S 0.46509 99 3PX 0.11729 100 3PY 0.18668 101 3PZ 0.30078 102 4XX 0.02082 103 4YY 0.00469 104 4ZZ -0.02743 105 4XY 0.03349 106 4XZ 0.01118 107 4YZ 0.00595 108 9 O 1S 1.99255 109 2S 0.91338 110 2PX 0.96361 111 2PY 1.10991 112 2PZ 0.78769 113 3S 1.02203 114 3PX 0.45391 115 3PY 0.64289 116 3PZ 0.52216 117 4XX -0.00147 118 4YY -0.01199 119 4ZZ -0.00730 120 4XY 0.00787 121 4XZ 0.00906 122 4YZ 0.00173 123 10 H 1S 0.53614 124 2S 0.36165 125 11 H 1S 0.53145 126 2S 0.32756 127 12 H 1S 0.53233 128 2S 0.32731 129 13 H 1S 0.53263 130 2S 0.32598 131 14 H 1S 0.53219 132 2S 0.32580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893009 0.535033 -0.026828 -0.041404 -0.022189 0.502918 2 C 0.535033 4.852734 0.547607 -0.035420 -0.034216 -0.031856 3 C -0.026828 0.547607 4.863750 0.517769 -0.014146 -0.039889 4 C -0.041404 -0.035420 0.517769 5.013168 0.488855 -0.065488 5 C -0.022189 -0.034216 -0.014146 0.488855 5.005801 0.494830 6 C 0.502918 -0.031856 -0.039889 -0.065488 0.494830 4.995165 7 H -0.041966 0.004185 0.000267 0.006576 -0.043172 0.353649 8 C 0.006987 0.000147 0.004331 -0.030089 0.268976 -0.035719 9 O 0.000746 -0.000008 -0.000087 0.003415 -0.077819 0.002662 10 H -0.000015 -0.000040 -0.000045 0.000300 -0.122952 0.008913 11 H 0.000350 0.004440 -0.043573 0.353435 -0.046772 0.006071 12 H 0.004478 -0.041967 0.360660 -0.039482 0.003286 0.000687 13 H -0.042314 0.360383 -0.042190 0.004818 0.000618 0.004461 14 H 0.361694 -0.042476 0.004434 0.000820 0.003404 -0.040452 7 8 9 10 11 12 1 C -0.041966 0.006987 0.000746 -0.000015 0.000350 0.004478 2 C 0.004185 0.000147 -0.000008 -0.000040 0.004440 -0.041967 3 C 0.000267 0.004331 -0.000087 -0.000045 -0.043573 0.360660 4 C 0.006576 -0.030089 0.003415 0.000300 0.353435 -0.039482 5 C -0.043172 0.268976 -0.077819 -0.122952 -0.046772 0.003286 6 C 0.353649 -0.035719 0.002662 0.008913 0.006071 0.000687 7 H 0.555521 -0.009069 0.013782 0.000631 -0.000137 0.000016 8 C -0.009069 4.711302 0.550056 0.346384 -0.006694 -0.000115 9 O 0.013782 0.550056 7.971582 -0.058375 0.000079 0.000000 10 H 0.000631 0.346384 -0.058375 0.713112 0.009863 0.000009 11 H -0.000137 -0.006694 0.000079 0.009863 0.587053 -0.004947 12 H 0.000016 -0.000115 0.000000 0.000009 -0.004947 0.582570 13 H -0.000152 0.000006 0.000000 -0.000000 -0.000171 -0.005389 14 H -0.004422 -0.000136 0.000003 0.000003 0.000017 -0.000169 13 14 1 C -0.042314 0.361694 2 C 0.360383 -0.042476 3 C -0.042190 0.004434 4 C 0.004818 0.000820 5 C 0.000618 0.003404 6 C 0.004461 -0.040452 7 H -0.000152 -0.004422 8 C 0.000006 -0.000136 9 O 0.000000 0.000003 10 H -0.000000 0.000003 11 H -0.000171 0.000017 12 H -0.005389 -0.000169 13 H 0.583878 -0.005334 14 H -0.005334 0.580603 Mulliken charges: 1 1 C -0.130500 2 C -0.118546 3 C -0.132060 4 C -0.177273 5 C 0.095494 6 C -0.155952 7 H 0.164289 8 C 0.193632 9 O -0.406036 10 H 0.102211 11 H 0.140986 12 H 0.140361 13 H 0.141385 14 H 0.142009 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011509 2 C 0.022838 3 C 0.008301 4 C -0.036287 5 C 0.095494 6 C 0.008337 8 C 0.295843 9 O -0.406036 Electronic spatial extent (au): = 935.8703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2165 Y= -2.4482 Z= 0.0000 Tot= 3.3025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0000 YY= -46.2888 ZZ= -47.8627 XY= 5.9269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0505 YY= -0.2383 ZZ= -1.8122 XY= 5.9269 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3727 YYY= -19.9943 ZZZ= -0.0000 XYY= 15.6299 XXY= -9.7297 XXZ= 0.0000 XZZ= -3.4114 YZZ= 6.8655 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.9760 YYYY= -779.0523 ZZZZ= -47.0504 XXXY= 97.0255 XXXZ= -0.0000 YYYX= 125.1576 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -205.1977 XXZZ= -77.1921 YYZZ= -141.3989 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 28.5677 N-N= 3.205660513912D+02 E-N=-1.444194258583D+03 KE= 3.422908330156D+02 Symmetry A' KE= 3.322123097105D+02 Symmetry A" KE= 1.007852330510D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.145178 29.028040 2 O -10.274765 15.883425 3 O -10.210613 15.879190 4 O -10.209883 15.879381 5 O -10.206167 15.881808 6 O -10.205629 15.877509 7 O -10.204945 15.876883 8 O -10.204361 15.887303 9 O -1.039842 2.670250 10 O -0.868903 1.507254 11 O -0.772647 1.633505 12 O -0.759956 1.611142 13 O -0.653613 1.606234 14 O -0.620083 1.453837 15 O -0.575313 1.471512 16 O -0.525291 1.127624 17 O -0.485448 1.393434 18 O -0.462861 1.586827 19 O -0.441698 1.384695 20 O -0.435041 1.252996 21 O -0.424627 2.067430 22 O -0.405409 1.300973 23 O -0.369695 1.517446 24 O -0.363941 1.324173 25 O -0.356123 1.423205 26 O -0.266897 1.166122 27 O -0.263860 1.247993 28 O -0.255182 2.205225 29 V -0.062919 1.626421 30 V -0.014243 1.358535 31 V 0.039762 1.698973 32 V 0.087056 0.959306 33 V 0.115294 1.025196 34 V 0.148769 1.082154 35 V 0.152737 1.143872 36 V 0.160123 1.735629 37 V 0.175128 1.297809 38 V 0.179551 1.191577 39 V 0.254846 1.519752 40 V 0.262000 1.860835 41 V 0.293974 1.539257 42 V 0.312990 1.640833 43 V 0.331273 1.624142 44 V 0.365444 2.195664 45 V 0.495684 1.834182 46 V 0.499076 1.988697 47 V 0.526119 2.573397 48 V 0.533627 2.018724 49 V 0.536221 2.015892 50 V 0.550622 1.936258 51 V 0.555491 2.045980 52 V 0.579070 2.072055 53 V 0.584238 2.036377 54 V 0.598657 2.143506 55 V 0.603534 2.099596 56 V 0.626387 2.100909 57 V 0.628708 2.117610 58 V 0.648638 2.210068 59 V 0.689923 2.191899 60 V 0.697114 3.302177 61 V 0.758984 2.235442 62 V 0.804628 2.484674 63 V 0.813761 2.712803 64 V 0.819739 2.642474 65 V 0.824382 2.945787 66 V 0.839294 2.609979 67 V 0.868775 2.510105 68 V 0.885640 2.475244 69 V 0.925170 2.602460 70 V 0.931511 2.642685 71 V 0.967442 2.393995 72 V 0.982187 2.541602 73 V 0.995402 3.475688 74 V 1.048570 2.477527 75 V 1.080842 2.106918 76 V 1.118126 2.505132 77 V 1.139832 2.460729 78 V 1.164573 2.545832 79 V 1.238519 2.395295 80 V 1.246837 2.637090 81 V 1.306536 2.454692 82 V 1.317297 2.751034 83 V 1.419064 2.597884 84 V 1.425454 2.557260 85 V 1.439829 2.588563 86 V 1.454217 2.644731 87 V 1.477676 2.673164 88 V 1.493061 2.688204 89 V 1.537311 2.762691 90 V 1.591353 2.733210 91 V 1.716475 2.901696 92 V 1.755348 2.844873 93 V 1.756546 3.206324 94 V 1.797397 3.199860 95 V 1.847451 3.240045 96 V 1.882708 3.143126 97 V 1.903522 3.280797 98 V 1.957819 3.489520 99 V 1.978805 3.121708 100 V 2.006094 3.531437 101 V 2.036322 3.573753 102 V 2.052312 3.523260 103 V 2.132956 3.338489 104 V 2.135437 3.571096 105 V 2.141240 3.583703 106 V 2.199104 3.417182 107 V 2.275527 3.537021 108 V 2.293126 3.557877 109 V 2.315351 3.759268 110 V 2.350112 4.260456 111 V 2.355421 3.611200 112 V 2.525377 3.966073 113 V 2.574880 4.166874 114 V 2.585013 3.840190 115 V 2.601312 4.258640 116 V 2.664812 3.946651 117 V 2.717506 4.394448 118 V 2.723180 4.523617 119 V 2.731731 4.488746 120 V 2.828960 4.556017 121 V 2.917430 4.690409 122 V 2.973110 4.976654 123 V 3.121892 5.056576 124 V 3.403493 5.262972 125 V 3.901704 10.358777 126 V 4.068532 10.226729 127 V 4.093365 10.299457 128 V 4.105576 10.240294 129 V 4.211983 10.345988 130 V 4.312549 10.136671 131 V 4.390717 10.121490 132 V 4.689143 10.410330 Total kinetic energy from orbitals= 3.422908330156D+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: C7H6O benzaldehyde Storage needed: 53006 in NPA, 70303 in NBO ( 104856508 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.05821 2 C 1 S Val( 2S) 0.96467 -0.18242 3 C 1 S Ryd( 3S) 0.00059 1.23643 4 C 1 S Ryd( 4S) 0.00004 3.95442 5 C 1 px Val( 2p) 1.13648 -0.05784 6 C 1 px Ryd( 3p) 0.00486 0.92537 7 C 1 py Val( 2p) 1.12672 -0.05435 8 C 1 py Ryd( 3p) 0.00486 0.87784 9 C 1 pz Val( 2p) 0.99408 -0.11398 10 C 1 pz Ryd( 3p) 0.00052 0.61126 11 C 1 dxy Ryd( 3d) 0.00088 2.36111 12 C 1 dxz Ryd( 3d) 0.00040 1.85061 13 C 1 dyz Ryd( 3d) 0.00044 1.86872 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.38264 15 C 1 dz2 Ryd( 3d) 0.00043 2.26953 16 C 2 S Cor( 1S) 1.99911 -10.06351 17 C 2 S Val( 2S) 0.96854 -0.18838 18 C 2 S Ryd( 3S) 0.00053 1.22419 19 C 2 S Ryd( 4S) 0.00003 3.95857 20 C 2 px Val( 2p) 1.06826 -0.04887 21 C 2 px Ryd( 3p) 0.00431 0.70177 22 C 2 py Val( 2p) 1.19286 -0.06739 23 C 2 py Ryd( 3p) 0.00518 1.09174 24 C 2 pz Val( 2p) 0.96446 -0.11574 25 C 2 pz Ryd( 3p) 0.00054 0.60955 26 C 2 dxy Ryd( 3d) 0.00067 2.37202 27 C 2 dxz Ryd( 3d) 0.00052 1.92196 28 C 2 dyz Ryd( 3d) 0.00033 1.78640 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.35996 30 C 2 dz2 Ryd( 3d) 0.00043 2.25855 31 C 3 S Cor( 1S) 1.99910 -10.05935 32 C 3 S Val( 2S) 0.96287 -0.18357 33 C 3 S Ryd( 3S) 0.00060 1.24007 34 C 3 S Ryd( 4S) 0.00003 3.94509 35 C 3 px Val( 2p) 1.18865 -0.06665 36 C 3 px Ryd( 3p) 0.00532 1.07586 37 C 3 py Val( 2p) 1.07327 -0.04971 38 C 3 py Ryd( 3p) 0.00464 0.71984 39 C 3 pz Val( 2p) 0.99895 -0.11565 40 C 3 pz Ryd( 3p) 0.00060 0.60873 41 C 3 dxy Ryd( 3d) 0.00071 2.37333 42 C 3 dxz Ryd( 3d) 0.00035 1.79769 43 C 3 dyz Ryd( 3d) 0.00046 1.91842 44 C 3 dx2y2 Ryd( 3d) 0.00080 2.36693 45 C 3 dz2 Ryd( 3d) 0.00043 2.27104 46 C 4 S Cor( 1S) 1.99905 -10.06087 47 C 4 S Val( 2S) 0.95573 -0.17855 48 C 4 S Ryd( 3S) 0.00053 1.29756 49 C 4 S Ryd( 4S) 0.00004 3.91409 50 C 4 px Val( 2p) 1.13209 -0.05780 51 C 4 px Ryd( 3p) 0.00439 0.92036 52 C 4 py Val( 2p) 1.13015 -0.06188 53 C 4 py Ryd( 3p) 0.00439 0.93382 54 C 4 pz Val( 2p) 0.96582 -0.11758 55 C 4 pz Ryd( 3p) 0.00048 0.60855 56 C 4 dxy Ryd( 3d) 0.00089 2.37649 57 C 4 dxz Ryd( 3d) 0.00038 1.86100 58 C 4 dyz Ryd( 3d) 0.00046 1.86050 59 C 4 dx2y2 Ryd( 3d) 0.00060 2.40502 60 C 4 dz2 Ryd( 3d) 0.00043 2.29162 61 C 5 S Cor( 1S) 1.99896 -10.05683 62 C 5 S Val( 2S) 0.91786 -0.16312 63 C 5 S Ryd( 3S) 0.00094 1.00161 64 C 5 S Ryd( 4S) 0.00007 4.19664 65 C 5 px Val( 2p) 1.09899 -0.05966 66 C 5 px Ryd( 3p) 0.00550 1.08646 67 C 5 py Val( 2p) 1.10161 -0.07526 68 C 5 py Ryd( 3p) 0.00529 1.19233 69 C 5 pz Val( 2p) 1.03929 -0.11301 70 C 5 pz Ryd( 3p) 0.00047 0.68332 71 C 5 dxy Ryd( 3d) 0.00062 2.49204 72 C 5 dxz Ryd( 3d) 0.00057 1.91965 73 C 5 dyz Ryd( 3d) 0.00029 1.88673 74 C 5 dx2y2 Ryd( 3d) 0.00082 2.46985 75 C 5 dz2 Ryd( 3d) 0.00034 2.31686 76 C 6 S Cor( 1S) 1.99905 -10.05459 77 C 6 S Val( 2S) 0.95943 -0.17198 78 C 6 S Ryd( 3S) 0.00062 1.22917 79 C 6 S Ryd( 4S) 0.00004 3.99481 80 C 6 px Val( 2p) 1.19405 -0.06102 81 C 6 px Ryd( 3p) 0.00530 1.07589 82 C 6 py Val( 2p) 1.07283 -0.04319 83 C 6 py Ryd( 3p) 0.00529 0.79228 84 C 6 pz Val( 2p) 0.94090 -0.10979 85 C 6 pz Ryd( 3p) 0.00042 0.61719 86 C 6 dxy Ryd( 3d) 0.00077 2.39119 87 C 6 dxz Ryd( 3d) 0.00033 1.81309 88 C 6 dyz Ryd( 3d) 0.00050 1.92153 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.40552 90 C 6 dz2 Ryd( 3d) 0.00042 2.29791 91 H 7 S Val( 1S) 0.74220 0.10260 92 H 7 S Ryd( 2S) 0.00207 0.58200 93 C 8 S Cor( 1S) 1.99940 -10.15160 94 C 8 S Val( 2S) 0.92673 -0.20442 95 C 8 S Ryd( 3S) 0.00684 1.19322 96 C 8 S Ryd( 4S) 0.00017 3.59192 97 C 8 px Val( 2p) 0.90064 -0.01984 98 C 8 px Ryd( 3p) 0.01382 0.89821 99 C 8 py Val( 2p) 1.00457 -0.03401 100 C 8 py Ryd( 3p) 0.00463 0.66457 101 C 8 pz Val( 2p) 0.74243 -0.12174 102 C 8 pz Ryd( 3p) 0.00060 0.55594 103 C 8 dxy Ryd( 3d) 0.00226 2.55385 104 C 8 dxz Ryd( 3d) 0.00104 2.14202 105 C 8 dyz Ryd( 3d) 0.00053 1.88900 106 C 8 dx2y2 Ryd( 3d) 0.00193 2.45812 107 C 8 dz2 Ryd( 3d) 0.00034 2.28764 108 O 9 S Cor( 1S) 1.99982 -18.88677 109 O 9 S Val( 2S) 1.70439 -0.89110 110 O 9 S Ryd( 3S) 0.00086 1.80572 111 O 9 S Ryd( 4S) 0.00005 3.48503 112 O 9 px Val( 2p) 1.63014 -0.29447 113 O 9 px Ryd( 3p) 0.00081 1.20059 114 O 9 py Val( 2p) 1.83595 -0.26434 115 O 9 py Ryd( 3p) 0.00277 1.17291 116 O 9 pz Val( 2p) 1.33896 -0.24157 117 O 9 pz Ryd( 3p) 0.00048 0.99228 118 O 9 dxy Ryd( 3d) 0.00431 2.18908 119 O 9 dxz Ryd( 3d) 0.00370 1.84693 120 O 9 dyz Ryd( 3d) 0.00069 1.80595 121 O 9 dx2y2 Ryd( 3d) 0.00445 2.16884 122 O 9 dz2 Ryd( 3d) 0.00137 2.02264 123 H 10 S Val( 1S) 0.85453 0.02192 124 H 10 S Ryd( 2S) 0.00323 0.62655 125 H 11 S Val( 1S) 0.76065 0.07706 126 H 11 S Ryd( 2S) 0.00140 0.56745 127 H 12 S Val( 1S) 0.75751 0.08529 128 H 12 S Ryd( 2S) 0.00083 0.55285 129 H 13 S Val( 1S) 0.75852 0.08413 130 H 13 S Ryd( 2S) 0.00081 0.55373 131 H 14 S Val( 1S) 0.75686 0.08818 132 H 14 S Ryd( 2S) 0.00083 0.55592 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23470 1.99910 4.22196 0.01364 6.23470 C 2 -0.20664 1.99911 4.19412 0.01341 6.20664 C 3 -0.23678 1.99910 4.22374 0.01394 6.23678 C 4 -0.19543 1.99905 4.18380 0.01258 6.19543 C 5 -0.17164 1.99896 4.15775 0.01492 6.17164 C 6 -0.18070 1.99905 4.16721 0.01444 6.18070 H 7 0.25573 0.00000 0.74220 0.00207 0.74427 C 8 0.39405 1.99940 3.57437 0.03217 5.60595 O 9 -0.52873 1.99982 6.50944 0.01948 8.52873 H 10 0.14224 0.00000 0.85453 0.00323 0.85776 H 11 0.23795 0.00000 0.76065 0.00140 0.76205 H 12 0.24167 0.00000 0.75751 0.00083 0.75833 H 13 0.24067 0.00000 0.75852 0.00081 0.75933 H 14 0.24232 0.00000 0.75686 0.00083 0.75768 ======================================================================= * Total * 0.00000 15.99359 39.86266 0.14374 56.00000 Natural Population -------------------------------------------------------- Core 15.99359 ( 99.9600% of 16) Valence 39.86266 ( 99.6567% of 40) Natural Minimal Basis 55.85626 ( 99.7433% of 56) Natural Rydberg Basis 0.14374 ( 0.2567% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 5 [core]2S( 0.92)2p( 3.24)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.21)3p( 0.01) H 7 1S( 0.74) C 8 [core]2S( 0.93)2p( 2.65)3S( 0.01)3p( 0.02)3d( 0.01) O 9 [core]2S( 1.70)2p( 4.81)3d( 0.01) H 10 1S( 0.85) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) 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 52.18989 3.81011 8 16 0 4 5 5 0.47 2(2) 1.90 52.18989 3.81011 8 16 0 4 5 5 0.47 3(1) 1.80 52.62934 3.37066 8 15 0 5 3 4 0.47 4(2) 1.80 52.62934 3.37066 8 15 0 5 3 4 0.47 5(1) 1.70 52.62934 3.37066 8 15 0 5 3 4 0.47 6(2) 1.70 52.62934 3.37066 8 15 0 5 3 4 0.47 7(1) 1.60 53.94239 2.05761 8 17 0 3 1 4 0.44 8(2) 1.60 54.53276 1.46724 8 18 0 2 0 4 0.44 9(3) 1.60 54.48647 1.51353 8 18 0 2 0 4 0.47 10(4) 1.60 53.94239 2.05761 8 17 0 3 1 4 0.44 11(5) 1.60 54.53276 1.46724 8 18 0 2 0 4 0.44 12(6) 1.60 54.48647 1.51353 8 18 0 2 0 4 0.47 13(7) 1.60 53.94239 2.05761 8 17 0 3 1 4 0.44 14(8) 1.60 54.53276 1.46724 8 18 0 2 0 4 0.44 15(9) 1.60 54.48647 1.51353 8 18 0 2 0 4 0.47 16(1) 1.50 54.53276 1.46724 8 18 0 2 0 4 0.44 17(2) 1.50 54.48647 1.51353 8 18 0 2 0 4 0.47 18(3) 1.50 53.94239 2.05761 8 17 0 3 1 4 0.44 19(4) 1.50 54.53276 1.46724 8 18 0 2 0 4 0.44 20(5) 1.50 54.48647 1.51353 8 18 0 2 0 4 0.47 21(6) 1.50 53.94239 2.05761 8 17 0 3 1 4 0.44 22(7) 1.50 54.53276 1.46724 8 18 0 2 0 4 0.44 23(8) 1.50 54.48647 1.51353 8 18 0 2 0 4 0.47 24(9) 1.50 53.94239 2.05761 8 17 0 3 1 4 0.44 25(1) 1.60 54.53276 1.46724 8 18 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99361 ( 99.960% of 16) Valence Lewis 38.53915 ( 96.348% of 40) ================== ============================ Total Lewis 54.53276 ( 97.380% of 56) ----------------------------------------------------- Valence non-Lewis 1.37359 ( 2.453% of 56) Rydberg non-Lewis 0.09365 ( 0.167% of 56) ================== ============================ Total non-Lewis 1.46724 ( 2.620% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98155) BD ( 1) C 1 - C 2 ( 49.95%) 0.7067* C 1 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0080 0.0004 0.7620 0.0060 -0.2623 -0.0360 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0147 -0.0112 ( 50.05%) 0.7075* C 2 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0001 0.5929 -0.0075 0.0007 -0.7717 -0.0248 0.2261 -0.0259 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0123 -0.0113 2. (1.98081) BD ( 1) C 1 - C 6 ( 49.93%) 0.7066* C 1 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0000 0.5940 -0.0079 0.0010 -0.1910 -0.0351 0.7803 0.0084 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0160 -0.0114 ( 50.07%) 0.7076* C 6 s( 35.58%)p 1.81( 64.38%)d 0.00( 0.04%) -0.0001 0.5964 -0.0113 -0.0004 0.1507 -0.0301 -0.7872 -0.0211 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0137 -0.0107 3. (1.65465) BD ( 2) C 1 - C 6 ( 51.94%) 0.7207* C 1 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 -0.0134 0.0000 0.0073 0.0192 0.0000 0.0000 ( 48.06%) 0.6932* C 6 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 -0.0063 0.0000 0.0145 -0.0164 0.0000 0.0000 4. (1.98287) BD ( 1) C 1 - H 14 ( 62.22%) 0.7888* C 1 s( 29.80%)p 2.35( 70.15%)d 0.00( 0.05%) 0.0003 -0.5458 -0.0128 0.0011 0.6172 -0.0109 0.5660 -0.0110 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0016 0.0121 ( 37.78%) 0.6147* H 14 s(100.00%) -1.0000 -0.0015 5. (1.98132) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0080 0.0007 0.6090 0.0335 0.5246 -0.0128 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0002 -0.0112 ( 50.04%) 0.7074* C 3 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0000 0.5920 -0.0076 0.0006 -0.5841 0.0096 -0.5536 -0.0353 0.0000 0.0000 0.0161 0.0000 0.0000 0.0039 -0.0112 6. (1.64793) BD ( 2) C 2 - C 3 ( 48.70%) 0.6979* C 2 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 -0.0122 0.0000 0.0064 0.0197 0.0000 0.0000 ( 51.30%) 0.7162* C 3 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 -0.0132 0.0000 -0.0200 -0.0025 0.0000 0.0000 7. (1.98317) BD ( 1) C 2 - H 13 ( 62.12%) 0.7882* C 2 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0003 -0.5437 -0.0124 0.0011 -0.1770 0.0034 0.8198 -0.0151 0.0000 0.0000 0.0082 0.0000 0.0000 0.0179 0.0123 ( 37.88%) 0.6154* H 13 s(100.00%) -1.0000 -0.0014 8. (1.98066) BD ( 1) C 3 - C 4 ( 49.72%) 0.7052* C 3 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) -0.0000 0.5920 -0.0089 0.0006 -0.1503 0.0288 0.7906 0.0232 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0142 -0.0116 ( 50.28%) 0.7091* C 4 s( 35.63%)p 1.81( 64.33%)d 0.00( 0.04%) -0.0000 0.5969 -0.0101 -0.0006 0.1921 0.0347 -0.7779 -0.0069 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0156 -0.0107 9. (1.98302) BD ( 1) C 3 - H 12 ( 62.18%) 0.7886* C 3 s( 29.86%)p 2.35( 70.09%)d 0.00( 0.05%) -0.0003 0.5463 0.0132 -0.0010 0.7966 -0.0151 -0.2570 0.0047 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0158 -0.0121 ( 37.82%) 0.6149* H 12 s(100.00%) 1.0000 0.0015 10. (1.97711) BD ( 1) C 4 - C 5 ( 49.15%) 0.7011* C 4 s( 34.88%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0050 0.0024 -0.7617 -0.0022 0.2648 0.0221 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0140 -0.0118 ( 50.85%) 0.7131* C 5 s( 34.62%)p 1.89( 65.35%)d 0.00( 0.03%) -0.0002 0.5883 -0.0065 0.0006 0.7740 0.0095 -0.2327 0.0136 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0125 -0.0108 11. (1.63430) BD ( 2) C 4 - C 5 ( 47.10%) 0.6863* C 4 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 0.9998 -0.0052 0.0000 -0.0196 -0.0033 0.0000 0.0000 ( 52.90%) 0.7273* C 5 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 0.9999 -0.0045 0.0000 0.0128 -0.0055 0.0000 0.0000 12. (1.98169) BD ( 1) C 4 - H 11 ( 62.07%) 0.7878* C 4 s( 29.44%)p 2.39( 70.51%)d 0.00( 0.05%) -0.0003 0.5424 0.0121 -0.0014 0.6177 -0.0050 0.5685 -0.0150 0.0000 0.0000 0.0194 0.0000 0.0000 0.0011 -0.0122 ( 37.93%) 0.6159* H 11 s(100.00%) 1.0000 0.0028 13. (1.97486) BD ( 1) C 5 - C 6 ( 51.13%) 0.7151* C 5 s( 34.64%)p 1.89( 65.33%)d 0.00( 0.03%) -0.0002 0.5885 -0.0036 0.0009 -0.6075 -0.0142 -0.5328 0.0082 0.0000 0.0000 0.0147 0.0000 0.0000 0.0012 -0.0104 ( 48.87%) 0.6990* C 6 s( 34.20%)p 1.92( 65.75%)d 0.00( 0.04%) -0.0000 0.5848 -0.0059 0.0022 0.5901 -0.0083 0.5557 0.0219 0.0000 0.0000 0.0167 0.0000 0.0000 0.0034 -0.0119 14. (1.98354) BD ( 1) C 5 - C 8 ( 53.16%) 0.7291* C 5 s( 30.71%)p 2.26( 69.25%)d 0.00( 0.04%) -0.0001 0.5541 0.0041 -0.0019 -0.1766 0.0037 0.8132 -0.0068 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0157 -0.0104 ( 46.84%) 0.6844* C 8 s( 37.36%)p 1.68( 62.59%)d 0.00( 0.05%) 0.0002 0.6112 0.0051 0.0021 0.1243 0.0060 -0.7813 0.0001 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0204 -0.0081 15. (1.98112) BD ( 1) C 6 - H 7 ( 63.01%) 0.7938* C 6 s( 30.19%)p 2.31( 69.76%)d 0.00( 0.05%) 0.0003 -0.5493 -0.0131 0.0014 0.7923 -0.0139 -0.2639 0.0078 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0147 0.0119 ( 36.99%) 0.6082* H 7 s(100.00%) -1.0000 -0.0039 16. (1.99694) BD ( 1) C 8 - O 9 ( 34.19%) 0.5847* C 8 s( 31.33%)p 2.19( 68.55%)d 0.00( 0.12%) 0.0000 -0.5561 0.0638 0.0053 0.7626 0.0644 -0.3125 -0.0455 0.0000 0.0000 0.0217 0.0000 0.0000 -0.0233 0.0128 ( 65.81%) 0.8112* O 9 s( 41.65%)p 1.39( 57.97%)d 0.01( 0.38%) -0.0000 -0.6452 0.0172 0.0002 -0.7024 0.0119 0.2935 -0.0015 0.0000 0.0000 0.0402 0.0000 0.0000 -0.0371 0.0280 17. (1.97900) BD ( 2) C 8 - O 9 ( 33.97%) 0.5828* C 8 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0277 0.0000 -0.0372 0.0122 0.0000 0.0000 ( 66.03%) 0.8126* O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0119 0.0000 0.0525 -0.0229 0.0000 0.0000 18. (1.98823) BD ( 1) C 8 - H 10 ( 58.88%) 0.7673* C 8 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.08%) -0.0003 0.5597 0.0309 0.0004 0.6286 -0.0322 0.5375 0.0052 0.0000 0.0000 0.0240 0.0000 0.0000 0.0092 -0.0110 ( 41.12%) 0.6413* H 10 s(100.00%) 0.9999 0.0119 19. (1.99910) CR ( 1) C 1 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 20. (1.99911) CR ( 1) C 2 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 21. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (1.99905) 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. (1.99896) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 -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 24. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99941) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99982) CR ( 1) O 9 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 27. (1.98348) LP ( 1) O 9 s( 58.31%)p 0.71( 41.64%)d 0.00( 0.05%) -0.0004 0.7636 0.0094 0.0001 -0.5901 -0.0000 0.2612 0.0003 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0117 0.0128 28. (1.88289) LP ( 2) O 9 s( 0.02%)p99.99( 99.77%)d13.02( 0.22%) 0.0001 0.0104 0.0077 -0.0002 -0.3930 -0.0045 -0.9182 -0.0117 -0.0000 -0.0000 -0.0308 -0.0000 -0.0000 -0.0350 -0.0004 29. (0.00479) RY*( 1) C 1 s( 0.28%)p99.99( 92.16%)d26.82( 7.55%) -0.0000 -0.0132 0.0501 0.0117 -0.0239 -0.7032 -0.0217 -0.6527 -0.0000 -0.0000 -0.2719 -0.0000 -0.0000 -0.0241 0.0320 30. (0.00282) RY*( 2) C 1 s( 0.06%)p99.99( 98.47%)d23.26( 1.46%) -0.0000 0.0004 0.0250 -0.0020 -0.0270 0.6739 0.0293 -0.7273 -0.0000 -0.0000 0.0186 -0.0000 -0.0000 -0.1195 0.0039 31. (0.00056) RY*( 3) C 1 s( 0.00%)p 1.00( 2.23%)d43.89( 97.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.1489 0.0000 0.6858 -0.7123 0.0000 0.0000 32. (0.00034) RY*( 4) C 1 s( 0.00%)p 1.00( 85.64%)d 0.17( 14.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.9254 0.0000 0.1572 0.3448 0.0000 0.0000 33. (0.00026) RY*( 5) C 1 s( 96.70%)p 0.00( 0.12%)d 0.03( 3.18%) 0.0000 0.0021 0.9764 0.1168 0.0160 -0.0177 0.0123 0.0214 0.0000 0.0000 0.1781 0.0000 0.0000 -0.0005 0.0118 34. (0.00011) RY*( 6) C 1 s( 0.64%)p 2.32( 1.49%)d99.99( 97.86%) 0.0000 -0.0007 -0.0366 0.0713 0.0180 -0.0909 -0.0197 0.0772 -0.0000 -0.0000 0.1326 -0.0000 -0.0000 -0.9803 -0.0036 35. (0.00005) RY*( 7) C 1 s( 60.00%)p 0.01( 0.38%)d 0.66( 39.62%) 36. (0.00001) RY*( 8) C 1 s( 8.28%)p 0.90( 7.42%)d10.19( 84.31%) 37. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 12.18%)d 7.21( 87.82%) 38. (0.00001) RY*(10) C 1 s( 34.07%)p 0.00( 0.05%)d 1.93( 65.87%) 39. (0.00478) RY*( 1) C 2 s( 0.48%)p99.99( 91.83%)d16.12( 7.69%) 0.0000 -0.0129 0.0658 0.0166 0.0072 0.2008 -0.0313 -0.9365 -0.0000 -0.0000 0.1137 -0.0000 -0.0000 0.2507 0.0333 40. (0.00267) RY*( 2) C 2 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) -0.0000 -0.0001 0.0035 0.0009 -0.0384 0.9696 -0.0085 0.2085 0.0000 0.0000 -0.1105 0.0000 0.0000 0.0513 0.0006 41. (0.00063) RY*( 3) C 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0932 0.0000 0.9666 0.2385 0.0000 0.0000 42. (0.00038) RY*( 4) C 2 s( 0.00%)p 1.00( 87.94%)d 0.14( 12.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9377 0.0000 -0.1657 0.3052 0.0000 0.0000 43. (0.00022) RY*( 5) C 2 s( 96.46%)p 0.00( 0.09%)d 0.04( 3.45%) -0.0000 0.0034 0.9743 0.1238 -0.0027 -0.0126 0.0198 0.0191 0.0000 0.0000 -0.1077 0.0000 0.0000 -0.1388 0.0601 44. (0.00011) RY*( 6) C 2 s( 0.17%)p 9.06( 1.52%)d99.99( 98.31%) -0.0000 0.0002 0.0410 0.0020 -0.0260 0.1176 -0.0049 0.0265 0.0000 0.0000 0.9006 0.0000 0.0000 -0.4148 0.0041 45. (0.00005) RY*( 7) C 2 s( 54.60%)p 0.00( 0.17%)d 0.83( 45.23%) 46. (0.00001) RY*( 8) C 2 s( 5.06%)p 1.57( 7.93%)d17.19( 87.00%) 47. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 48. (0.00001) RY*(10) C 2 s( 43.27%)p 0.00( 0.02%)d 1.31( 56.71%) 49. (0.00488) RY*( 1) C 3 s( 0.23%)p99.99( 92.40%)d32.08( 7.37%) -0.0000 -0.0131 0.0442 0.0133 0.0305 0.9254 -0.0117 -0.2580 0.0000 0.0000 0.1601 0.0000 0.0000 -0.2174 0.0286 50. (0.00291) RY*( 2) C 3 s( 0.13%)p99.99( 98.43%)d11.28( 1.44%) -0.0000 -0.0003 0.0357 0.0025 0.0129 -0.2711 0.0386 -0.9535 -0.0000 -0.0000 -0.0894 -0.0000 -0.0000 -0.0802 0.0046 51. (0.00055) RY*( 3) C 3 s( 0.00%)p 1.00( 1.49%)d65.95( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.1218 0.0000 0.3041 0.9448 0.0000 0.0000 52. (0.00042) RY*( 4) C 3 s( 0.00%)p 1.00( 88.11%)d 0.13( 11.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.9387 0.0000 -0.3446 -0.0101 0.0000 0.0000 53. (0.00025) RY*( 5) C 3 s( 97.45%)p 0.00( 0.13%)d 0.02( 2.42%) 0.0000 0.0020 0.9825 0.0965 -0.0192 0.0045 0.0067 0.0289 0.0000 0.0000 -0.0567 0.0000 0.0000 0.1448 -0.0049 54. (0.00010) RY*( 6) C 3 s( 0.12%)p12.66( 1.50%)d99.99( 98.38%) 55. (0.00005) RY*( 7) C 3 s( 55.35%)p 0.01( 0.41%)d 0.80( 44.24%) 56. (0.00001) RY*( 8) C 3 s( 7.93%)p 0.91( 7.21%)d10.70( 84.86%) 57. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.43%)d 8.58( 89.57%) 58. (0.00001) RY*(10) C 3 s( 38.82%)p 0.00( 0.03%)d 1.58( 61.15%) 59. (0.00488) RY*( 1) C 4 s( 0.06%)p99.99( 92.91%)d99.99( 7.03%) -0.0000 -0.0096 0.0208 0.0094 0.0215 0.6084 0.0199 0.7470 0.0000 0.0000 -0.2625 0.0000 0.0000 -0.0254 0.0279 60. (0.00258) RY*( 2) C 4 s( 0.20%)p99.99( 97.34%)d12.29( 2.46%) -0.0000 -0.0115 0.0416 0.0118 -0.0190 0.7600 0.0222 -0.6284 0.0000 0.0000 -0.0350 0.0000 0.0000 0.1515 0.0216 61. (0.00069) RY*( 3) C 4 s( 0.00%)p 1.00( 6.84%)d13.62( 93.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.2614 0.0000 -0.6712 0.6936 0.0000 0.0000 62. (0.00043) RY*( 4) C 4 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.9206 0.0000 0.0428 0.3882 0.0000 0.0000 63. (0.00023) RY*( 5) C 4 s( 96.82%)p 0.00( 0.35%)d 0.03( 2.83%) 0.0000 0.0029 0.9783 0.1055 -0.0086 -0.0302 -0.0175 0.0467 0.0000 0.0000 0.1351 0.0000 0.0000 0.0981 0.0211 64. (0.00008) RY*( 6) C 4 s( 2.19%)p 1.08( 2.37%)d43.50( 95.43%) 65. (0.00005) RY*( 7) C 4 s( 53.50%)p 0.02( 0.98%)d 0.85( 45.52%) 66. (0.00002) RY*( 8) C 4 s( 8.18%)p 0.75( 6.12%)d10.47( 85.69%) 67. (0.00001) RY*( 9) C 4 s( 0.00%)p 1.00( 8.46%)d10.83( 91.54%) 68. (0.00001) RY*(10) C 4 s( 39.09%)p 0.00( 0.02%)d 1.56( 60.89%) 69. (0.00612) RY*( 1) C 5 s( 2.96%)p31.52( 93.41%)d 1.22( 3.63%) -0.0000 -0.0058 0.1718 0.0098 0.0038 -0.6682 0.0165 0.6980 -0.0000 -0.0000 -0.0104 -0.0000 -0.0000 0.1898 0.0120 70. (0.00482) RY*( 2) C 5 s( 0.04%)p99.99( 95.44%)d99.99( 4.52%) 0.0000 0.0050 0.0151 0.0130 0.0142 -0.7173 -0.0065 -0.6631 -0.0000 -0.0000 -0.1805 -0.0000 -0.0000 -0.1087 -0.0283 71. (0.00074) RY*( 3) C 5 s( 88.98%)p 0.02( 1.36%)d 0.11( 9.66%) 0.0000 0.0039 0.9431 0.0183 0.0081 0.0864 -0.0102 -0.0773 0.0000 0.0000 0.1770 0.0000 0.0000 -0.2553 -0.0073 72. (0.00067) RY*( 4) C 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0373 0.0000 0.9926 0.1151 0.0000 0.0000 73. (0.00045) RY*( 5) C 5 s( 0.00%)p 1.00( 93.56%)d 0.07( 6.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9672 0.0000 -0.0647 0.2454 0.0000 0.0000 74. (0.00024) RY*( 6) C 5 s( 0.00%)p 1.00( 6.31%)d14.86( 93.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 -0.2510 0.0000 -0.1021 0.9626 0.0000 0.0000 75. (0.00013) RY*( 7) C 5 s( 9.02%)p 0.33( 2.95%)d 9.76( 88.03%) 0.0000 0.0035 0.2139 0.2108 -0.0174 0.1683 -0.0085 0.0286 -0.0000 -0.0000 -0.8996 -0.0000 -0.0000 0.2257 0.1414 76. (0.00011) RY*( 8) C 5 s( 35.02%)p 0.12( 4.15%)d 1.74( 60.83%) 0.0000 -0.0006 -0.1808 0.5635 0.0064 -0.0446 -0.0080 0.1985 -0.0000 -0.0000 -0.0850 -0.0000 -0.0000 -0.7649 0.1265 77. (0.00006) RY*( 9) C 5 s( 37.12%)p 0.07( 2.57%)d 1.62( 60.31%) 78. (0.00001) RY*(10) C 5 s( 26.88%)p 0.01( 0.19%)d 2.71( 72.93%) 79. (0.00567) RY*( 1) C 6 s( 0.02%)p99.99( 95.11%)d99.99( 4.87%) 0.0000 -0.0067 -0.0063 0.0103 -0.0294 -0.6908 -0.0008 0.6878 0.0000 0.0000 0.1051 0.0000 0.0000 -0.1929 0.0203 80. (0.00351) RY*( 2) C 6 s( 0.21%)p99.99( 96.74%)d14.55( 3.05%) 0.0000 -0.0121 0.0432 0.0091 -0.0053 -0.6749 0.0325 -0.7147 -0.0000 -0.0000 0.1690 -0.0000 -0.0000 -0.0366 0.0248 81. (0.00065) RY*( 3) C 6 s( 0.00%)p 1.00( 24.23%)d 3.13( 75.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.4921 0.0000 0.3259 0.8071 0.0000 0.0000 82. (0.00034) RY*( 4) C 6 s( 0.00%)p 1.00( 65.21%)d 0.53( 34.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.8075 0.0000 0.1754 -0.5631 0.0000 0.0000 83. (0.00026) RY*( 5) C 6 s( 95.28%)p 0.00( 0.38%)d 0.05( 4.34%) -0.0000 0.0033 0.9690 0.1171 0.0158 -0.0028 -0.0141 0.0580 0.0000 0.0000 0.0237 0.0000 0.0000 0.2049 0.0290 84. (0.00009) RY*( 6) C 6 s( 2.74%)p 0.45( 1.23%)d35.11( 96.04%) 85. (0.00005) RY*( 7) C 6 s( 63.31%)p 0.00( 0.18%)d 0.58( 36.51%) 86. (0.00004) RY*( 8) C 6 s( 2.63%)p 2.46( 6.45%)d34.60( 90.92%) 87. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 88. (0.00001) RY*(10) C 6 s( 35.85%)p 0.00( 0.01%)d 1.79( 64.14%) 89. (0.00208) RY*( 1) H 7 s(100.00%) -0.0039 1.0000 90. (0.01298) RY*( 1) C 8 s( 13.36%)p 6.39( 85.36%)d 0.10( 1.28%) 0.0000 0.0581 0.3547 -0.0663 -0.0582 0.8450 0.0465 -0.3662 0.0000 0.0000 -0.1107 0.0000 0.0000 -0.0202 -0.0118 91. (0.00400) RY*( 2) C 8 s( 29.04%)p 0.26( 7.46%)d 2.19( 63.50%) -0.0000 -0.0024 0.5377 0.0361 -0.0380 -0.0197 -0.0241 0.2687 0.0000 0.0000 0.5773 0.0000 0.0000 0.5464 -0.0568 92. (0.00205) RY*( 3) C 8 s( 12.45%)p 6.40( 79.67%)d 0.63( 7.88%) -0.0000 0.0055 0.3510 -0.0357 -0.0435 -0.4626 -0.0009 -0.7621 -0.0000 -0.0000 0.1983 -0.0000 -0.0000 -0.1985 -0.0093 93. (0.00105) RY*( 4) C 8 s( 0.00%)p 1.00( 8.19%)d11.20( 91.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0397 -0.2835 0.0000 -0.6136 0.7359 0.0000 0.0000 94. (0.00028) RY*( 5) C 8 s( 41.05%)p 0.51( 21.02%)d 0.92( 37.93%) 0.0000 -0.0067 0.6404 0.0193 -0.0256 -0.1300 0.0109 0.4388 -0.0000 -0.0000 -0.2931 -0.0000 -0.0000 -0.5412 0.0232 95. (0.00009) RY*( 6) C 8 s( 83.74%)p 0.01( 0.70%)d 0.19( 15.56%) 96. (0.00008) RY*( 7) C 8 s( 0.00%)p 1.00( 89.27%)d 0.12( 10.73%) 97. (0.00001) RY*( 8) C 8 s( 0.00%)p 1.00( 2.69%)d36.23( 97.31%) 98. (0.00001) RY*( 9) C 8 s( 5.29%)p 1.15( 6.09%)d16.74( 88.61%) 99. (0.00001) RY*(10) C 8 s( 14.95%)p 0.00( 0.06%)d 5.68( 84.99%) 100. (0.00299) RY*( 1) O 9 s( 0.93%)p99.99( 98.94%)d 0.15( 0.14%) -0.0000 -0.0011 0.0939 -0.0217 0.0063 -0.3917 0.0130 -0.9142 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 -0.0358 0.0090 101. (0.00039) RY*( 2) O 9 s( 0.00%)p 1.00( 97.14%)d 0.03( 2.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.9855 0.0000 -0.0011 0.1691 0.0000 0.0000 102. (0.00035) RY*( 3) O 9 s( 41.32%)p 0.95( 39.32%)d 0.47( 19.35%) -0.0000 0.0175 0.6399 -0.0587 0.0425 0.5996 -0.0139 -0.1780 0.0000 0.0000 0.3147 0.0000 0.0000 -0.2635 0.1583 103. (0.00008) RY*( 4) O 9 s( 64.20%)p 0.04( 2.32%)d 0.52( 33.49%) 104. (0.00003) RY*( 5) O 9 s( 60.55%)p 0.46( 27.70%)d 0.19( 11.75%) 105. (0.00001) RY*( 6) O 9 s( 2.23%)p 8.52( 18.96%)d35.39( 78.81%) 106. (0.00000) RY*( 7) O 9 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 107. (0.00000) RY*( 8) O 9 s( 0.00%)p 1.00( 2.91%)d33.32( 97.09%) 108. (0.00001) RY*( 9) O 9 s( 29.99%)p 0.43( 12.97%)d 1.90( 57.04%) 109. (0.00000) RY*(10) O 9 s( 0.80%)p 0.51( 0.41%)d99.99( 98.79%) 110. (0.00336) RY*( 1) H 10 s(100.00%) -0.0119 0.9999 111. (0.00141) RY*( 1) H 11 s(100.00%) -0.0028 1.0000 112. (0.00083) RY*( 1) H 12 s(100.00%) -0.0015 1.0000 113. (0.00081) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 114. (0.00083) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 115. (0.01587) BD*( 1) C 1 - C 2 ( 50.05%) 0.7075* C 1 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0080 0.0004 0.7620 0.0060 -0.2623 -0.0360 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0147 -0.0112 ( 49.95%) -0.7067* C 2 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0001 0.5929 -0.0075 0.0007 -0.7717 -0.0248 0.2261 -0.0259 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0123 -0.0113 116. (0.01407) BD*( 1) C 1 - C 6 ( 50.07%) 0.7076* C 1 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0000 0.5940 -0.0079 0.0010 -0.1910 -0.0351 0.7803 0.0084 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0160 -0.0114 ( 49.93%) -0.7066* C 6 s( 35.58%)p 1.81( 64.38%)d 0.00( 0.04%) -0.0001 0.5964 -0.0113 -0.0004 0.1507 -0.0301 -0.7872 -0.0211 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0137 -0.0107 117. (0.28105) BD*( 2) C 1 - C 6 ( 48.06%) 0.6932* C 1 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 0.0134 -0.0000 -0.0073 -0.0192 -0.0000 -0.0000 ( 51.94%) -0.7207* C 6 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 0.0063 -0.0000 -0.0145 0.0164 -0.0000 -0.0000 118. (0.01244) BD*( 1) C 1 - H 14 ( 37.78%) 0.6147* C 1 s( 29.80%)p 2.35( 70.15%)d 0.00( 0.05%) -0.0003 0.5458 0.0128 -0.0011 -0.6172 0.0109 -0.5660 0.0110 -0.0000 -0.0000 0.0193 -0.0000 -0.0000 0.0016 -0.0121 ( 62.22%) -0.7888* H 14 s(100.00%) 1.0000 0.0015 119. (0.01555) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0080 0.0007 0.6090 0.0335 0.5246 -0.0128 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0002 -0.0112 ( 49.96%) -0.7068* C 3 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0000 0.5920 -0.0076 0.0006 -0.5841 0.0096 -0.5536 -0.0353 0.0000 0.0000 0.0161 0.0000 0.0000 0.0039 -0.0112 120. (0.31632) BD*( 2) C 2 - C 3 ( 51.30%) 0.7162* C 2 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 -0.0122 0.0000 0.0064 0.0197 0.0000 0.0000 ( 48.70%) -0.6979* C 3 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 -0.0132 0.0000 -0.0200 -0.0025 0.0000 0.0000 121. (0.01182) BD*( 1) C 2 - H 13 ( 37.88%) 0.6154* C 2 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.05%) -0.0003 0.5437 0.0124 -0.0011 0.1770 -0.0034 -0.8198 0.0151 -0.0000 -0.0000 -0.0082 -0.0000 -0.0000 -0.0179 -0.0123 ( 62.12%) -0.7882* H 13 s(100.00%) 1.0000 0.0014 122. (0.01431) BD*( 1) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) -0.0000 0.5920 -0.0089 0.0006 -0.1503 0.0288 0.7906 0.0232 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0142 -0.0116 ( 49.72%) -0.7052* C 4 s( 35.63%)p 1.81( 64.33%)d 0.00( 0.04%) -0.0000 0.5969 -0.0101 -0.0006 0.1921 0.0347 -0.7779 -0.0069 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0156 -0.0107 123. (0.01225) BD*( 1) C 3 - H 12 ( 37.82%) 0.6149* C 3 s( 29.86%)p 2.35( 70.09%)d 0.00( 0.05%) 0.0003 -0.5463 -0.0132 0.0010 -0.7966 0.0151 0.2570 -0.0047 -0.0000 -0.0000 0.0112 -0.0000 -0.0000 -0.0158 0.0121 ( 62.18%) -0.7886* H 12 s(100.00%) -1.0000 -0.0015 124. (0.02189) BD*( 1) C 4 - C 5 ( 50.85%) 0.7131* C 4 s( 34.88%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0050 0.0024 -0.7617 -0.0022 0.2648 0.0221 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0140 -0.0118 ( 49.15%) -0.7011* C 5 s( 34.62%)p 1.89( 65.35%)d 0.00( 0.03%) -0.0002 0.5883 -0.0065 0.0006 0.7740 0.0095 -0.2327 0.0136 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0125 -0.0108 125. (0.37098) BD*( 2) C 4 - C 5 ( 52.90%) 0.7273* C 4 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 0.9998 -0.0052 0.0000 -0.0196 -0.0033 0.0000 0.0000 ( 47.10%) -0.6863* C 5 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 0.9999 -0.0045 0.0000 0.0128 -0.0055 0.0000 0.0000 126. (0.01447) BD*( 1) C 4 - H 11 ( 37.93%) 0.6159* C 4 s( 29.44%)p 2.39( 70.51%)d 0.00( 0.05%) 0.0003 -0.5424 -0.0121 0.0014 -0.6177 0.0050 -0.5685 0.0150 -0.0000 -0.0000 -0.0194 -0.0000 -0.0000 -0.0011 0.0122 ( 62.07%) -0.7878* H 11 s(100.00%) -1.0000 -0.0028 127. (0.02369) BD*( 1) C 5 - C 6 ( 48.87%) 0.6990* C 5 s( 34.64%)p 1.89( 65.33%)d 0.00( 0.03%) 0.0002 -0.5885 0.0036 -0.0009 0.6075 0.0142 0.5328 -0.0082 -0.0000 -0.0000 -0.0147 -0.0000 -0.0000 -0.0012 0.0104 ( 51.13%) -0.7151* C 6 s( 34.20%)p 1.92( 65.75%)d 0.00( 0.04%) 0.0000 -0.5848 0.0059 -0.0022 -0.5901 0.0083 -0.5557 -0.0219 -0.0000 -0.0000 -0.0167 -0.0000 -0.0000 -0.0034 0.0119 128. (0.06032) BD*( 1) C 5 - C 8 ( 46.84%) 0.6844* C 5 s( 30.71%)p 2.26( 69.25%)d 0.00( 0.04%) 0.0001 -0.5541 -0.0041 0.0019 0.1766 -0.0037 -0.8132 0.0068 -0.0000 -0.0000 0.0067 -0.0000 -0.0000 0.0157 0.0104 ( 53.16%) -0.7291* C 8 s( 37.36%)p 1.68( 62.59%)d 0.00( 0.05%) -0.0002 -0.6112 -0.0051 -0.0021 -0.1243 -0.0060 0.7813 -0.0001 -0.0000 -0.0000 0.0081 -0.0000 -0.0000 0.0204 0.0081 129. (0.01492) BD*( 1) C 6 - H 7 ( 36.99%) 0.6082* C 6 s( 30.19%)p 2.31( 69.76%)d 0.00( 0.05%) -0.0003 0.5493 0.0131 -0.0014 -0.7923 0.0139 0.2639 -0.0078 -0.0000 -0.0000 -0.0121 -0.0000 -0.0000 0.0147 -0.0119 ( 63.01%) -0.7938* H 7 s(100.00%) 1.0000 0.0039 130. (0.00321) BD*( 1) C 8 - O 9 ( 65.81%) 0.8112* C 8 s( 31.33%)p 2.19( 68.55%)d 0.00( 0.12%) 0.0000 -0.5561 0.0638 0.0053 0.7626 0.0644 -0.3125 -0.0455 0.0000 0.0000 0.0217 0.0000 0.0000 -0.0233 0.0128 ( 34.19%) -0.5847* O 9 s( 41.65%)p 1.39( 57.97%)d 0.01( 0.38%) -0.0000 -0.6452 0.0172 0.0002 -0.7024 0.0119 0.2935 -0.0015 0.0000 0.0000 0.0402 0.0000 0.0000 -0.0371 0.0280 131. (0.10790) BD*( 2) C 8 - O 9 ( 66.03%) 0.8126* C 8 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0277 0.0000 -0.0372 0.0122 0.0000 0.0000 ( 33.97%) -0.5828* O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0119 0.0000 0.0525 -0.0229 0.0000 0.0000 132. (0.06255) BD*( 1) C 8 - H 10 ( 41.12%) 0.6413* C 8 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.08%) 0.0003 -0.5597 -0.0309 -0.0004 -0.6286 0.0322 -0.5375 -0.0052 -0.0000 -0.0000 -0.0240 -0.0000 -0.0000 -0.0092 0.0110 ( 58.88%) -0.7673* H 10 s(100.00%) -0.9999 -0.0119 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 342.4 90.0 338.8 3.6 90.0 165.9 3.5 2. BD ( 1) C 1 - C 6 90.0 102.4 90.0 106.0 3.6 90.0 278.5 3.9 3. BD ( 2) C 1 - C 6 90.0 102.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 42.0 90.0 38.5 3.5 90.0 225.7 3.7 6. BD ( 2) C 2 - C 3 90.0 42.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 102.3 90.0 98.5 3.8 90.0 286.1 3.8 10. BD ( 1) C 4 - C 5 90.0 162.2 90.0 159.4 2.7 90.0 344.4 2.2 11. BD ( 2) C 4 - C 5 90.0 162.2 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 222.3 90.0 220.2 2.1 90.0 44.8 2.5 14. BD ( 1) C 5 - C 8 90.0 102.0 -- -- -- 90.0 279.5 2.5 15. BD ( 1) C 6 - H 7 90.0 160.8 90.0 161.8 1.0 -- -- -- 17. BD ( 2) C 8 - O 9 90.0 157.2 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 8 - H 10 90.0 36.5 90.0 42.3 5.8 -- -- -- 27. LP ( 1) O 9 -- -- 90.0 156.1 -- -- -- -- 28. LP ( 2) O 9 -- -- 90.0 246.9 -- -- -- -- 117. BD*( 2) C 1 - C 6 90.0 102.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) C 2 - C 3 90.0 42.0 0.0 0.0 90.0 0.0 0.0 90.0 125. BD*( 2) C 4 - C 5 90.0 162.2 0.0 0.0 90.0 0.0 0.0 90.0 131. BD*( 2) C 8 - O 9 90.0 157.2 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) C 1 - C 2 / 49. RY*( 1) C 3 0.64 1.96 0.032 1. BD ( 1) C 1 - C 2 / 50. RY*( 2) C 3 1.50 1.40 0.041 1. BD ( 1) C 1 - C 2 / 80. RY*( 2) C 6 2.15 1.52 0.051 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 1 - C 6 2.49 1.28 0.050 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 1 - H 14 1.08 1.17 0.032 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 2 - C 3 2.34 1.27 0.049 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 2 - H 13 1.05 1.16 0.031 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 3 - H 12 2.28 1.16 0.046 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 6 - H 7 2.38 1.18 0.047 2. BD ( 1) C 1 - C 6 / 39. RY*( 1) C 2 0.69 1.97 0.033 2. BD ( 1) C 1 - C 6 / 40. RY*( 2) C 2 1.38 1.40 0.039 2. BD ( 1) C 1 - C 6 / 69. RY*( 1) C 5 2.29 1.97 0.060 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 1 - C 2 2.41 1.27 0.049 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 1 - H 14 1.14 1.17 0.033 2. BD ( 1) C 1 - C 6 /121. BD*( 1) C 2 - H 13 2.21 1.17 0.045 2. BD ( 1) C 1 - C 6 /127. BD*( 1) C 5 - C 6 2.74 1.27 0.053 2. BD ( 1) C 1 - C 6 /128. BD*( 1) C 5 - C 8 3.09 1.15 0.054 2. BD ( 1) C 1 - C 6 /129. BD*( 1) C 6 - H 7 1.26 1.18 0.034 3. BD ( 2) C 1 - C 6 / 42. RY*( 4) C 2 1.45 0.98 0.037 3. BD ( 2) C 1 - C 6 /120. BD*( 2) C 2 - C 3 21.56 0.28 0.070 3. BD ( 2) C 1 - C 6 /125. BD*( 2) C 4 - C 5 19.17 0.28 0.066 4. BD ( 1) C 1 - H 14 / 39. RY*( 1) C 2 1.10 1.79 0.040 4. BD ( 1) C 1 - H 14 / 79. RY*( 1) C 6 0.85 1.72 0.034 4. BD ( 1) C 1 - H 14 /115. BD*( 1) C 1 - C 2 0.74 1.09 0.025 4. BD ( 1) C 1 - H 14 /116. BD*( 1) C 1 - C 6 0.86 1.11 0.028 4. BD ( 1) C 1 - H 14 /119. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 14 /127. BD*( 1) C 5 - C 6 3.66 1.09 0.057 5. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 0.73 1.97 0.034 5. BD ( 1) C 2 - C 3 / 30. RY*( 2) C 1 1.40 1.40 0.040 5. BD ( 1) C 2 - C 3 / 59. RY*( 1) C 4 0.52 1.97 0.029 5. BD ( 1) C 2 - C 3 / 60. RY*( 2) C 4 1.64 1.45 0.044 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 1 - C 2 2.33 1.27 0.048 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 1 - H 14 2.20 1.17 0.045 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 2 - H 13 1.07 1.17 0.032 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 3 - C 4 2.53 1.27 0.051 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 3 - H 12 1.12 1.17 0.032 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 4 - H 11 2.44 1.16 0.048 6. BD ( 2) C 2 - C 3 / 32. RY*( 4) C 1 0.88 1.01 0.029 6. BD ( 2) C 2 - C 3 / 62. RY*( 4) C 4 1.69 1.03 0.041 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 1 - C 6 17.50 0.29 0.064 6. BD ( 2) C 2 - C 3 /125. BD*( 2) C 4 - C 5 22.01 0.28 0.071 7. BD ( 1) C 2 - H 13 / 29. RY*( 1) C 1 1.11 1.80 0.040 7. BD ( 1) C 2 - H 13 / 49. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 13 /115. BD*( 1) C 1 - C 2 0.71 1.10 0.025 7. BD ( 1) C 2 - H 13 /116. BD*( 1) C 1 - C 6 3.51 1.11 0.056 7. BD ( 1) C 2 - H 13 /119. BD*( 1) C 2 - C 3 0.74 1.10 0.025 7. BD ( 1) C 2 - H 13 /122. BD*( 1) C 3 - C 4 3.59 1.10 0.056 8. BD ( 1) C 3 - C 4 / 39. RY*( 1) C 2 0.70 1.97 0.033 8. BD ( 1) C 3 - C 4 / 40. RY*( 2) C 2 1.39 1.40 0.040 8. BD ( 1) C 3 - C 4 / 70. RY*( 2) C 5 2.53 1.89 0.062 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 2 - C 3 2.42 1.27 0.050 8. BD ( 1) C 3 - C 4 /121. BD*( 1) C 2 - H 13 2.23 1.17 0.046 8. BD ( 1) C 3 - C 4 /123. BD*( 1) C 3 - H 12 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /124. BD*( 1) C 4 - C 5 2.90 1.27 0.054 8. BD ( 1) C 3 - C 4 /126. BD*( 1) C 4 - H 11 1.22 1.16 0.034 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 5 - C 8 3.11 1.15 0.054 9. BD ( 1) C 3 - H 12 / 39. RY*( 1) C 2 1.12 1.79 0.040 9. BD ( 1) C 3 - H 12 / 59. RY*( 1) C 4 1.03 1.80 0.039 9. BD ( 1) C 3 - H 12 /115. BD*( 1) C 1 - C 2 3.56 1.09 0.056 9. BD ( 1) C 3 - H 12 /119. BD*( 1) C 2 - C 3 0.80 1.10 0.026 9. BD ( 1) C 3 - H 12 /122. BD*( 1) C 3 - C 4 0.82 1.10 0.027 9. BD ( 1) C 3 - H 12 /124. BD*( 1) C 4 - C 5 3.63 1.10 0.056 10. BD ( 1) C 4 - C 5 / 49. RY*( 1) C 3 0.85 1.96 0.037 10. BD ( 1) C 4 - C 5 / 50. RY*( 2) C 3 1.45 1.40 0.040 10. BD ( 1) C 4 - C 5 / 79. RY*( 1) C 6 0.94 1.89 0.038 10. BD ( 1) C 4 - C 5 / 92. RY*( 3) C 8 0.77 1.71 0.033 10. BD ( 1) C 4 - C 5 /122. BD*( 1) C 3 - C 4 2.48 1.27 0.050 10. BD ( 1) C 4 - C 5 /123. BD*( 1) C 3 - H 12 2.27 1.17 0.046 10. BD ( 1) C 4 - C 5 /126. BD*( 1) C 4 - H 11 1.07 1.16 0.032 10. BD ( 1) C 4 - C 5 /127. BD*( 1) C 5 - C 6 3.62 1.27 0.060 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 5 - C 8 1.35 1.15 0.036 10. BD ( 1) C 4 - C 5 /129. BD*( 1) C 6 - H 7 1.93 1.18 0.043 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 8 - O 9 1.44 1.30 0.039 11. BD ( 2) C 4 - C 5 / 52. RY*( 4) C 3 1.00 0.98 0.031 11. BD ( 2) C 4 - C 5 / 81. RY*( 3) C 6 0.94 1.87 0.041 11. BD ( 2) C 4 - C 5 / 93. RY*( 4) C 8 0.53 2.28 0.034 11. BD ( 2) C 4 - C 5 /117. BD*( 2) C 1 - C 6 19.62 0.29 0.068 11. BD ( 2) C 4 - C 5 /120. BD*( 2) C 2 - C 3 18.30 0.28 0.065 11. BD ( 2) C 4 - C 5 /131. BD*( 2) C 8 - O 9 20.68 0.27 0.071 12. BD ( 1) C 4 - H 11 / 49. RY*( 1) C 3 1.15 1.79 0.041 12. BD ( 1) C 4 - H 11 / 69. RY*( 1) C 5 1.22 1.80 0.042 12. BD ( 1) C 4 - H 11 /119. BD*( 1) C 2 - C 3 3.44 1.10 0.055 12. BD ( 1) C 4 - H 11 /122. BD*( 1) C 3 - C 4 0.80 1.11 0.027 12. BD ( 1) C 4 - H 11 /124. BD*( 1) C 4 - C 5 0.92 1.10 0.028 12. BD ( 1) C 4 - H 11 /127. BD*( 1) C 5 - C 6 4.22 1.10 0.061 13. BD ( 1) C 5 - C 6 / 29. RY*( 1) C 1 0.77 1.96 0.035 13. BD ( 1) C 5 - C 6 / 30. RY*( 2) C 1 1.49 1.40 0.041 13. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 0.55 1.97 0.030 13. BD ( 1) C 5 - C 6 / 60. RY*( 2) C 4 0.50 1.45 0.024 13. BD ( 1) C 5 - C 6 / 90. RY*( 1) C 8 0.93 1.48 0.033 13. BD ( 1) C 5 - C 6 /116. BD*( 1) C 1 - C 6 2.35 1.28 0.049 13. BD ( 1) C 5 - C 6 /118. BD*( 1) C 1 - H 14 2.35 1.16 0.047 13. BD ( 1) C 5 - C 6 /124. BD*( 1) C 4 - C 5 3.66 1.26 0.061 13. BD ( 1) C 5 - C 6 /126. BD*( 1) C 4 - H 11 2.15 1.15 0.045 13. BD ( 1) C 5 - C 6 /128. BD*( 1) C 5 - C 8 1.67 1.14 0.039 13. BD ( 1) C 5 - C 6 /129. BD*( 1) C 6 - H 7 1.06 1.17 0.032 13. BD ( 1) C 5 - C 6 /132. BD*( 1) C 8 - H 10 0.98 1.10 0.030 14. BD ( 1) C 5 - C 8 / 59. RY*( 1) C 4 1.48 1.94 0.048 14. BD ( 1) C 5 - C 8 / 79. RY*( 1) C 6 1.36 1.86 0.045 14. BD ( 1) C 5 - C 8 /100. RY*( 1) O 9 1.09 1.85 0.040 14. BD ( 1) C 5 - C 8 /116. BD*( 1) C 1 - C 6 2.23 1.25 0.047 14. BD ( 1) C 5 - C 8 /122. BD*( 1) C 3 - C 4 2.22 1.24 0.047 14. BD ( 1) C 5 - C 8 /124. BD*( 1) C 4 - C 5 2.00 1.23 0.044 14. BD ( 1) C 5 - C 8 /127. BD*( 1) C 5 - C 6 1.92 1.23 0.043 15. BD ( 1) C 6 - H 7 / 29. RY*( 1) C 1 1.08 1.79 0.039 15. BD ( 1) C 6 - H 7 / 69. RY*( 1) C 5 1.04 1.79 0.039 15. BD ( 1) C 6 - H 7 / 70. RY*( 2) C 5 0.52 1.70 0.027 15. BD ( 1) C 6 - H 7 /115. BD*( 1) C 1 - C 2 3.59 1.09 0.056 15. BD ( 1) C 6 - H 7 /116. BD*( 1) C 1 - C 6 0.89 1.10 0.028 15. BD ( 1) C 6 - H 7 /124. BD*( 1) C 4 - C 5 4.39 1.09 0.062 15. BD ( 1) C 6 - H 7 /127. BD*( 1) C 5 - C 6 0.99 1.09 0.029 16. BD ( 1) C 8 - O 9 / 70. RY*( 2) C 5 1.61 2.25 0.054 16. BD ( 1) C 8 - O 9 / 90. RY*( 1) C 8 1.35 1.86 0.045 16. BD ( 1) C 8 - O 9 /124. BD*( 1) C 4 - C 5 1.23 1.63 0.040 16. BD ( 1) C 8 - O 9 /128. BD*( 1) C 5 - C 8 0.73 1.52 0.030 17. BD ( 2) C 8 - O 9 /125. BD*( 2) C 4 - C 5 5.12 0.40 0.044 18. BD ( 1) C 8 - H 10 / 69. RY*( 1) C 5 1.21 1.81 0.042 18. BD ( 1) C 8 - H 10 /100. RY*( 1) O 9 1.52 1.72 0.046 18. BD ( 1) C 8 - H 10 /127. BD*( 1) C 5 - C 6 3.93 1.10 0.059 19. CR ( 1) C 1 / 40. RY*( 2) C 2 1.62 10.76 0.118 19. CR ( 1) C 1 / 79. RY*( 1) C 6 0.96 11.25 0.093 19. CR ( 1) C 1 / 80. RY*( 2) C 6 0.76 10.88 0.081 19. CR ( 1) C 1 / 83. RY*( 5) C 6 0.56 11.20 0.071 19. CR ( 1) C 1 /119. BD*( 1) C 2 - C 3 0.71 10.63 0.078 19. CR ( 1) C 1 /121. BD*( 1) C 2 - H 13 0.63 10.52 0.073 19. CR ( 1) C 1 /127. BD*( 1) C 5 - C 6 0.75 10.62 0.080 19. CR ( 1) C 1 /129. BD*( 1) C 6 - H 7 0.69 10.54 0.077 20. CR ( 1) C 2 / 30. RY*( 2) C 1 1.57 10.77 0.116 20. CR ( 1) C 2 / 50. RY*( 2) C 3 1.52 10.76 0.114 20. CR ( 1) C 2 /116. BD*( 1) C 1 - C 6 0.70 10.65 0.078 20. CR ( 1) C 2 /118. BD*( 1) C 1 - H 14 0.64 10.53 0.073 20. CR ( 1) C 2 /122. BD*( 1) C 3 - C 4 0.71 10.64 0.078 20. CR ( 1) C 2 /123. BD*( 1) C 3 - H 12 0.66 10.53 0.074 21. CR ( 1) C 3 / 40. RY*( 2) C 2 1.63 10.76 0.118 21. CR ( 1) C 3 / 60. RY*( 2) C 4 1.24 10.81 0.103 21. CR ( 1) C 3 / 63. RY*( 5) C 4 0.54 11.23 0.069 21. CR ( 1) C 3 /115. BD*( 1) C 1 - C 2 0.72 10.62 0.078 21. CR ( 1) C 3 /121. BD*( 1) C 2 - H 13 0.64 10.53 0.073 21. CR ( 1) C 3 /124. BD*( 1) C 4 - C 5 0.78 10.63 0.081 21. CR ( 1) C 3 /126. BD*( 1) C 4 - H 11 0.70 10.52 0.077 22. CR ( 1) C 4 / 50. RY*( 2) C 3 1.73 10.76 0.122 22. CR ( 1) C 4 / 69. RY*( 1) C 5 1.68 11.33 0.123 22. CR ( 1) C 4 / 70. RY*( 2) C 5 0.62 11.24 0.074 22. CR ( 1) C 4 /119. BD*( 1) C 2 - C 3 0.69 10.63 0.077 22. CR ( 1) C 4 /123. BD*( 1) C 3 - H 12 0.65 10.53 0.074 22. CR ( 1) C 4 /127. BD*( 1) C 5 - C 6 0.90 10.63 0.088 22. CR ( 1) C 4 /128. BD*( 1) C 5 - C 8 0.79 10.51 0.083 23. CR ( 1) C 5 / 60. RY*( 2) C 4 1.57 10.81 0.116 23. CR ( 1) C 5 / 80. RY*( 2) C 6 1.67 10.88 0.120 23. CR ( 1) C 5 /116. BD*( 1) C 1 - C 6 0.65 10.64 0.075 23. CR ( 1) C 5 /122. BD*( 1) C 3 - C 4 0.67 10.63 0.075 23. CR ( 1) C 5 /126. BD*( 1) C 4 - H 11 0.63 10.51 0.073 23. CR ( 1) C 5 /129. BD*( 1) C 6 - H 7 0.56 10.54 0.069 24. CR ( 1) C 6 / 30. RY*( 2) C 1 1.66 10.76 0.119 24. CR ( 1) C 6 / 70. RY*( 2) C 5 1.97 11.24 0.133 24. CR ( 1) C 6 / 89. RY*( 1) H 7 0.51 10.63 0.065 24. CR ( 1) C 6 /115. BD*( 1) C 1 - C 2 0.72 10.62 0.079 24. CR ( 1) C 6 /118. BD*( 1) C 1 - H 14 0.65 10.52 0.074 24. CR ( 1) C 6 /124. BD*( 1) C 4 - C 5 0.93 10.62 0.089 24. CR ( 1) C 6 /128. BD*( 1) C 5 - C 8 0.79 10.51 0.083 25. CR ( 1) C 8 / 69. RY*( 1) C 5 0.82 11.42 0.086 25. CR ( 1) C 8 /124. BD*( 1) C 4 - C 5 0.68 10.72 0.077 25. CR ( 1) C 8 /127. BD*( 1) C 5 - C 6 0.70 10.72 0.078 26. CR ( 1) O 9 / 90. RY*( 1) C 8 4.91 19.68 0.278 27. LP ( 1) O 9 / 90. RY*( 1) C 8 11.90 1.48 0.119 27. LP ( 1) O 9 /128. BD*( 1) C 5 - C 8 1.74 1.14 0.040 27. LP ( 1) O 9 /132. BD*( 1) C 8 - H 10 1.10 1.09 0.031 28. LP ( 2) O 9 / 91. RY*( 2) C 8 2.16 2.28 0.064 28. LP ( 2) O 9 / 94. RY*( 5) C 8 0.96 1.87 0.039 28. LP ( 2) O 9 /110. RY*( 1) H 10 0.70 0.88 0.023 28. LP ( 2) O 9 /128. BD*( 1) C 5 - C 8 18.99 0.71 0.105 28. LP ( 2) O 9 /132. BD*( 1) C 8 - H 10 21.82 0.66 0.109 117. BD*( 2) C 1 - C 6 / 32. RY*( 4) C 1 2.12 0.72 0.093 117. BD*( 2) C 1 - C 6 / 82. RY*( 4) C 6 1.90 1.00 0.104 120. BD*( 2) C 2 - C 3 / 42. RY*( 4) C 2 1.81 0.70 0.080 120. BD*( 2) C 2 - C 3 / 52. RY*( 4) C 3 2.34 0.70 0.091 125. BD*( 2) C 4 - C 5 / 61. RY*( 3) C 4 0.63 1.82 0.070 125. BD*( 2) C 4 - C 5 / 62. RY*( 4) C 4 1.55 0.75 0.070 125. BD*( 2) C 4 - C 5 / 73. RY*( 5) C 5 0.80 0.74 0.050 131. BD*( 2) C 8 - O 9 / 96. RY*( 7) C 8 1.15 0.73 0.111 131. BD*( 2) C 8 - O 9 /101. RY*( 2) O 9 0.56 1.00 0.090 131. BD*( 2) C 8 - O 9 /125. BD*( 2) C 4 - C 5 109.98 0.01 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6O) 1. BD ( 1) C 1 - C 2 1.98155 -0.69889 116(g),129(v),119(g),123(v) 80(v),50(v),118(g),121(g) 49(v) 2. BD ( 1) C 1 - C 6 1.98081 -0.70232 128(v),127(g),115(g),69(v) 121(v),40(v),129(g),118(g) 39(v) 3. BD ( 2) C 1 - C 6 1.65465 -0.25460 120(v),125(v),42(v) 4. BD ( 1) C 1 - H 14 1.98287 -0.52846 127(v),119(v),39(v),116(g) 79(v),115(g) 5. BD ( 1) C 2 - C 3 1.98132 -0.70156 122(g),126(v),115(g),118(v) 60(v),30(v),123(g),121(g) 29(v),59(v) 6. BD ( 2) C 2 - C 3 1.64793 -0.25654 125(v),117(v),62(v),32(v) 7. BD ( 1) C 2 - H 13 1.98317 -0.53176 122(v),116(v),29(v),49(v) 119(g),115(g) 8. BD ( 1) C 3 - C 4 1.98066 -0.70342 128(v),124(g),70(v),119(g) 121(v),40(v),126(g),123(g) 39(v) 9. BD ( 1) C 3 - H 12 1.98302 -0.53096 124(v),115(v),39(v),59(v) 122(g),119(g) 10. BD ( 1) C 4 - C 5 1.97711 -0.70165 127(g),122(g),123(v),129(v) 50(v),130(v),128(g),126(g) 79(v),49(v),92(v) 11. BD ( 2) C 4 - C 5 1.63430 -0.25553 131(v),117(v),120(v),52(v) 81(v),93(v) 12. BD ( 1) C 4 - H 11 1.98169 -0.53349 127(v),119(v),69(v),49(v) 124(g),122(g) 13. BD ( 1) C 5 - C 6 1.97486 -0.69436 124(g),118(v),116(g),126(v) 128(g),30(v),129(g),132(v) 90(v),29(v),59(v),60(v) 14. BD ( 1) C 5 - C 8 1.98354 -0.66796 116(v),122(v),124(g),127(g) 59(v),79(v),100(v) 15. BD ( 1) C 6 - H 7 1.98112 -0.52260 124(v),115(v),29(v),69(v) 127(g),116(g),70(v) 16. BD ( 1) C 8 - O 9 1.99694 -1.06538 70(v),90(g),124(v),128(g) 17. BD ( 2) C 8 - O 9 1.97900 -0.37446 125(v) 18. BD ( 1) C 8 - H 10 1.98823 -0.53795 127(v),100(v),69(v) 19. CR ( 1) C 1 1.99910 -10.05857 40(v),79(v),80(v),127(v) 119(v),129(v),121(v),83(v) 20. CR ( 1) C 2 1.99911 -10.06388 30(v),50(v),122(v),116(v) 123(v),118(v) 21. CR ( 1) C 3 1.99910 -10.05971 40(v),60(v),124(v),115(v) 126(v),121(v),63(v) 22. CR ( 1) C 4 1.99905 -10.06124 50(v),69(v),127(v),128(v) 119(v),123(v),70(v) 23. CR ( 1) C 5 1.99896 -10.05725 80(v),60(v),122(v),116(v) 126(v),129(v) 24. CR ( 1) C 6 1.99905 -10.05495 70(v),30(v),124(v),128(v) 115(v),118(v),89(v) 25. CR ( 1) C 8 1.99941 -10.15167 69(v),127(v),124(v) 26. CR ( 1) O 9 1.99982 -18.88781 90(v),128(v) 27. LP ( 1) O 9 1.98348 -0.68974 90(v),128(v),132(v) 28. LP ( 2) O 9 1.88289 -0.26046 132(v),128(v),91(v),94(v) 110(r) 29. RY*( 1) C 1 0.00479 1.26520 30. RY*( 2) C 1 0.00282 0.70242 31. RY*( 3) C 1 0.00056 1.90462 32. RY*( 4) C 1 0.00034 0.75510 33. RY*( 5) C 1 0.00026 1.11461 34. RY*( 6) C 1 0.00011 2.36285 35. RY*( 7) C 1 0.00005 3.52468 36. RY*( 8) C 1 0.00001 2.17125 37. RY*( 9) C 1 0.00000 1.67148 38. RY*( 10) C 1 0.00001 2.84816 39. RY*( 1) C 2 0.00478 1.26388 40. RY*( 2) C 2 0.00267 0.69906 41. RY*( 3) C 2 0.00063 1.91681 42. RY*( 4) C 2 0.00038 0.72476 43. RY*( 5) C 2 0.00022 1.07974 44. RY*( 6) C 2 0.00011 2.34197 45. RY*( 7) C 2 0.00005 3.42742 46. RY*( 8) C 2 0.00001 2.14087 47. RY*( 9) C 2 0.00000 1.67673 48. RY*( 10) C 2 0.00001 2.99592 49. RY*( 1) C 3 0.00488 1.25811 50. RY*( 2) C 3 0.00291 0.69729 51. RY*( 3) C 3 0.00055 1.91231 52. RY*( 4) C 3 0.00042 0.72373 53. RY*( 5) C 3 0.00025 1.13116 54. RY*( 6) C 3 0.00010 2.35150 55. RY*( 7) C 3 0.00005 3.41805 56. RY*( 8) C 3 0.00001 2.18094 57. RY*( 9) C 3 0.00000 1.68942 58. RY*( 10) C 3 0.00001 2.93675 59. RY*( 1) C 4 0.00488 1.27277 60. RY*( 2) C 4 0.00258 0.75319 61. RY*( 3) C 4 0.00069 1.84068 62. RY*( 4) C 4 0.00043 0.77281 63. RY*( 5) C 4 0.00023 1.16654 64. RY*( 6) C 4 0.00008 2.37206 65. RY*( 7) C 4 0.00005 3.20129 66. RY*( 8) C 4 0.00002 2.42081 67. RY*( 9) C 4 0.00001 1.71617 68. RY*( 10) C 4 0.00001 2.93606 69. RY*( 1) C 5 0.00612 1.27052 70. RY*( 2) C 5 0.00482 1.18169 71. RY*( 3) C 5 0.00074 1.15663 72. RY*( 4) C 5 0.00067 1.91865 73. RY*( 5) C 5 0.00045 0.76168 74. RY*( 6) C 5 0.00024 1.80946 75. RY*( 7) C 5 0.00013 2.42742 76. RY*( 8) C 5 0.00011 2.93514 77. RY*( 9) C 5 0.00006 3.04159 78. RY*( 10) C 5 0.00001 2.73444 79. RY*( 1) C 6 0.00567 1.18880 80. RY*( 2) C 6 0.00351 0.81817 81. RY*( 3) C 6 0.00065 1.61375 82. RY*( 4) C 6 0.00034 1.03253 83. RY*( 5) C 6 0.00026 1.13659 84. RY*( 6) C 6 0.00009 2.35519 85. RY*( 7) C 6 0.00005 3.52385 86. RY*( 8) C 6 0.00004 2.24466 87. RY*( 9) C 6 0.00000 1.70512 88. RY*( 10) C 6 0.00001 2.90300 89. RY*( 1) H 7 0.00208 0.57988 90. RY*( 1) C 8 0.01298 0.78973 91. RY*( 2) C 8 0.00400 2.02084 92. RY*( 3) C 8 0.00205 1.01194 93. RY*( 4) C 8 0.00105 2.02260 94. RY*( 5) C 8 0.00028 1.60670 95. RY*( 6) C 8 0.00009 3.57913 96. RY*( 7) C 8 0.00008 0.74183 97. RY*( 8) C 8 0.00001 1.82130 98. RY*( 9) C 8 0.00001 2.23541 99. RY*( 10) C 8 0.00001 2.36165 100. RY*( 1) O 9 0.00299 1.18020 101. RY*( 2) O 9 0.00039 1.00854 102. RY*( 3) O 9 0.00035 1.66331 103. RY*( 4) O 9 0.00008 2.59328 104. RY*( 5) O 9 0.00003 1.76727 105. RY*( 6) O 9 0.00001 2.07541 106. RY*( 7) O 9 0.00000 1.84862 107. RY*( 8) O 9 0.00000 1.78880 108. RY*( 9) O 9 0.00001 2.82266 109. RY*( 10) O 9 0.00000 1.94000 110. RY*( 1) H 10 0.00336 0.62058 111. RY*( 1) H 11 0.00141 0.56597 112. RY*( 1) H 12 0.00083 0.55206 113. RY*( 1) H 13 0.00081 0.55298 114. RY*( 1) H 14 0.00083 0.55510 115. BD*( 1) C 1 - C 2 0.01587 0.56360 116. BD*( 1) C 1 - C 6 0.01407 0.58184 117. BD*( 2) C 1 - C 6 0.28105 0.03063 125(v),120(v),32(g),82(g) 118. BD*( 1) C 1 - H 14 0.01244 0.46854 119. BD*( 1) C 2 - C 3 0.01555 0.56735 120. BD*( 2) C 2 - C 3 0.31632 0.02415 125(v),117(v),52(g),42(g) 121. BD*( 1) C 2 - H 13 0.01182 0.46561 122. BD*( 1) C 3 - C 4 0.01431 0.57196 123. BD*( 1) C 3 - H 12 0.01225 0.46599 124. BD*( 1) C 4 - C 5 0.02189 0.56658 125. BD*( 2) C 4 - C 5 0.37098 0.02525 120(v),117(v),131(v),62(g) 73(g),61(g) 126. BD*( 1) C 4 - H 11 0.01447 0.45738 127. BD*( 1) C 5 - C 6 0.02369 0.56456 128. BD*( 1) C 5 - C 8 0.06032 0.45027 129. BD*( 1) C 6 - H 7 0.01492 0.47934 130. BD*( 1) C 8 - O 9 0.00321 0.60023 131. BD*( 2) C 8 - O 9 0.10790 0.01157 125(v),96(g),101(g) 132. BD*( 1) C 8 - H 10 0.06255 0.40276 ------------------------------- Total Lewis 54.53276 ( 97.3799%) Valence non-Lewis 1.37359 ( 2.4528%) Rydberg non-Lewis 0.09365 ( 0.1672%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C7H6O1\BESSELMAN\14-Feb-2024\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C 7H6O benzaldehyde\\0,1\C\C,1,1.400166347\C,2,1.396780564,1,120.3653188 \C,3,1.394157551,2,119.6900386,1,0.,0\C,4,1.40086532,3,120.1644247,2,0 .,0\C,1,1.390667699,2,119.9773312,3,0.,0\H,6,1.08578566,1,121.5853373, 2,180.,0\C,5,1.480327814,6,120.2735733,1,180.,0\O,8,1.216223965,5,124. 8014414,6,0.,0\H,8,1.11330987,5,114.5496961,6,180.,0\H,4,1.088209044,5 ,119.4998281,6,180.,0\H,3,1.086376594,4,120.1717341,5,180.,0\H,2,1.086 830881,1,119.8248077,6,180.,0\H,1,1.086531565,2,119.9427472,3,180.,0\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-345.573442\RMSD=6.726e-09\Dipo le=-0.654109,0.,1.1226494\Quadrupole=2.5209454,-1.347342,-1.1736035,0. ,4.0900825,0.\PG=CS [SG(C7H6O1)]\\@ The archive entry for this job was punched. TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 06:24:19 2024.