Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153728/Gau-8964.inp" -scrdir="/scratch/webmo-13362/153728/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8965. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- C5H9OCl eq C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 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 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 Cl 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52556 B2 1.40298 B3 1.43335 B4 1.52877 B5 1.54058 B6 1.09598 B7 1.09963 B8 1.09738 B9 1.09727 B10 1.1034 B11 1.093 B12 1.09981 B13 1.81386 B14 1.09607 B15 1.09512 A1 111.97354 A2 111.70441 A3 111.29191 A4 109.1866 A5 109.94673 A6 109.40379 A7 109.87232 A8 111.01825 A9 109.54591 A10 105.2327 A11 111.08013 A12 110.99706 A13 108.06744 A14 109.92563 D1 62.44072 D2 -61.15446 D3 -57.3108 D4 174.48996 D5 -68.7267 D6 68.22621 D7 -173.07119 D8 61.18874 D9 177.21861 D10 66.66471 D11 -176.5936 D12 62.75892 D13 -179.6721 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 1.525563 3 8 0 1.301064 0.000000 2.050528 4 6 0 2.023186 1.180624 1.677484 5 6 0 2.168630 1.285917 0.159295 6 6 0 0.785823 1.224552 -0.506306 7 1 0 0.877775 1.184679 -1.597695 8 1 0 0.225539 2.141010 -0.270965 9 1 0 2.789980 0.453259 -0.194045 10 1 0 2.688707 2.216966 -0.098892 11 1 0 1.507253 2.070518 2.076725 12 1 0 2.991036 1.095492 2.178157 13 1 0 -0.573485 0.851011 1.921135 14 17 0 -0.828285 -1.477025 2.175505 15 1 0 0.476973 -0.926454 -0.339932 16 1 0 -1.029547 0.005892 -0.373218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525563 0.000000 3 O 2.428464 1.402982 0.000000 4 C 2.881164 2.347389 1.433351 0.000000 5 C 2.526245 2.867617 2.446020 1.528770 0.000000 6 C 1.540581 2.499107 2.881389 2.510366 1.535886 7 H 2.174071 3.453794 3.859038 3.469695 2.182561 8 H 2.169841 2.803980 3.336167 2.819633 2.166082 9 H 2.833211 3.308547 2.731378 2.149338 1.097381 10 H 3.486239 3.844858 3.385336 2.161582 1.097266 11 H 3.297218 2.619664 2.080925 1.103401 2.174755 12 H 3.858855 3.251503 2.018017 1.093002 2.188245 13 H 2.178042 1.099810 2.062740 2.628823 3.288224 14 Cl 2.756897 1.813858 2.594484 3.929632 4.547576 15 H 1.096072 2.136794 2.692906 3.301594 2.829402 16 H 1.095123 2.159947 3.362489 3.860642 3.485738 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.099635 1.760736 0.000000 9 H 2.170034 2.482284 3.070957 0.000000 10 H 2.184454 2.567392 2.470339 1.769173 0.000000 11 H 2.812147 3.831752 2.675708 3.068765 2.480038 12 H 3.476487 4.327919 3.839177 2.465812 2.556181 13 H 2.807084 3.820950 2.666053 3.993131 4.072866 14 Cl 4.134727 4.922636 4.492876 4.736307 5.584593 15 H 2.179426 2.489878 3.078524 2.697201 3.851098 16 H 2.190528 2.554753 2.478795 3.849809 4.334688 11 12 13 14 15 11 H 0.000000 12 H 1.778363 0.000000 13 H 2.416791 3.582128 0.000000 14 Cl 4.248477 4.604895 2.355711 0.000000 15 H 3.985417 4.092621 3.061906 2.886909 0.000000 16 H 4.086595 4.884857 2.487222 2.955594 1.771999 16 16 H 0.000000 Stoichiometry C5H9ClO Framework group C1[X(C5H9ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100286 1.276768 -0.136369 2 6 0 -0.576742 0.005302 0.365975 3 8 0 -0.004476 -1.148848 -0.189729 4 6 0 1.373139 -1.288472 0.180644 5 6 0 2.205149 -0.107970 -0.320667 6 6 0 1.604935 1.211159 0.187849 7 1 0 2.120351 2.071903 -0.253334 8 1 0 1.747664 1.282640 1.275836 9 1 0 2.206890 -0.118487 -1.417996 10 1 0 3.245001 -0.220875 0.010925 11 1 0 1.453365 -1.376833 1.277571 12 1 0 1.694784 -2.235035 -0.261189 13 1 0 -0.555707 -0.046563 1.464360 14 17 0 -2.335037 -0.014124 -0.079113 15 1 0 -0.054067 1.338792 -1.219744 16 1 0 -0.367461 2.154631 0.321739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275016 1.4540036 1.1712617 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 0.5484671660D+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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 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 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 256 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.3095105639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 127 RedAO= T EigKep= 4.05D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=34154197. 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) = -731.368902598 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0054 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52729 -19.16275 -10.29497 -10.24322 -10.19935 Alpha occ. eigenvalues -- -10.19688 -10.19505 -9.44428 -7.20807 -7.19850 Alpha occ. eigenvalues -- -7.19829 -1.05500 -0.84370 -0.80962 -0.74939 Alpha occ. eigenvalues -- -0.65582 -0.63417 -0.57989 -0.49955 -0.49770 Alpha occ. eigenvalues -- -0.46161 -0.45780 -0.43352 -0.40367 -0.39284 Alpha occ. eigenvalues -- -0.37355 -0.35026 -0.34080 -0.31968 -0.30006 Alpha occ. eigenvalues -- -0.29599 -0.26320 Alpha virt. eigenvalues -- 0.02706 0.08579 0.10269 0.12280 0.12482 Alpha virt. eigenvalues -- 0.14307 0.15336 0.16189 0.16641 0.16951 Alpha virt. eigenvalues -- 0.18053 0.21711 0.23030 0.24377 0.24749 Alpha virt. eigenvalues -- 0.26223 0.39975 0.44347 0.47123 0.47573 Alpha virt. eigenvalues -- 0.50210 0.51708 0.53123 0.55315 0.55689 Alpha virt. eigenvalues -- 0.56951 0.59604 0.62799 0.63092 0.65866 Alpha virt. eigenvalues -- 0.70024 0.73486 0.79285 0.80429 0.82687 Alpha virt. eigenvalues -- 0.83576 0.85847 0.85977 0.87189 0.87704 Alpha virt. eigenvalues -- 0.90319 0.91134 0.93052 0.94102 0.94213 Alpha virt. eigenvalues -- 0.94833 0.98458 1.02536 1.06863 1.13343 Alpha virt. eigenvalues -- 1.14230 1.19836 1.30331 1.31511 1.38673 Alpha virt. eigenvalues -- 1.39587 1.42963 1.50974 1.60873 1.63343 Alpha virt. eigenvalues -- 1.70796 1.72254 1.75013 1.80145 1.89671 Alpha virt. eigenvalues -- 1.90715 1.91736 1.94904 1.99840 2.00242 Alpha virt. eigenvalues -- 2.01310 2.09026 2.10330 2.13541 2.21290 Alpha virt. eigenvalues -- 2.27181 2.34390 2.35852 2.39222 2.40675 Alpha virt. eigenvalues -- 2.42161 2.49692 2.61243 2.66012 2.67930 Alpha virt. eigenvalues -- 2.74345 2.77619 2.93078 3.94139 4.14926 Alpha virt. eigenvalues -- 4.17480 4.29372 4.39032 4.51375 4.54527 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52729 -19.16275 -10.29497 -10.24322 -10.19935 1 1 C 1S 0.00000 0.00002 0.00095 0.00003 0.04077 2 2S 0.00002 0.00017 -0.00053 0.00015 0.00180 3 2PX 0.00001 -0.00001 -0.00004 0.00003 -0.00005 4 2PY 0.00001 -0.00004 0.00007 0.00009 0.00001 5 2PZ 0.00000 0.00002 0.00000 -0.00002 -0.00003 6 3S -0.00006 -0.00058 0.00645 -0.00155 0.00421 7 3PX 0.00005 -0.00006 -0.00096 -0.00045 0.00247 8 3PY 0.00010 0.00028 -0.00282 0.00056 0.00002 9 3PZ -0.00002 -0.00031 0.00062 -0.00042 0.00034 10 4XX -0.00003 0.00002 -0.00025 0.00006 -0.00075 11 4YY -0.00002 -0.00005 -0.00028 -0.00001 -0.00055 12 4ZZ -0.00001 0.00002 -0.00021 0.00000 -0.00049 13 4XY -0.00001 0.00001 -0.00006 0.00005 -0.00003 14 4XZ 0.00000 0.00002 0.00005 -0.00002 -0.00007 15 4YZ 0.00000 0.00001 0.00006 0.00005 0.00002 16 2 C 1S -0.00001 0.00000 0.99324 -0.00003 -0.00008 17 2S 0.00002 0.00020 0.04935 -0.00062 -0.00026 18 2PX -0.00006 0.00012 -0.00023 -0.00014 -0.00012 19 2PY 0.00000 -0.00030 -0.00060 -0.00003 -0.00013 20 2PZ -0.00001 -0.00018 -0.00047 -0.00011 -0.00007 21 3S 0.00027 -0.00125 -0.01933 0.00289 0.00100 22 3PX 0.00001 -0.00034 -0.00077 0.00210 0.00101 23 3PY 0.00005 0.00110 -0.00096 -0.00040 0.00010 24 3PZ -0.00005 0.00043 0.00126 0.00041 0.00028 25 4XX -0.00004 0.00006 -0.00870 0.00003 0.00001 26 4YY -0.00001 0.00020 -0.00851 -0.00003 -0.00007 27 4ZZ -0.00002 0.00005 -0.00850 -0.00011 -0.00009 28 4XY 0.00000 -0.00006 -0.00015 -0.00014 0.00000 29 4XZ -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 30 4YZ 0.00000 0.00010 0.00009 0.00003 -0.00002 31 3 O 1S 0.00000 0.99272 -0.00013 -0.00009 0.00006 32 2S 0.00002 0.02582 -0.00025 -0.00008 0.00026 33 2PX 0.00001 0.00044 0.00010 -0.00007 0.00002 34 2PY -0.00001 0.00064 -0.00009 0.00005 0.00004 35 2PZ 0.00000 0.00055 0.00000 0.00003 0.00000 36 3S -0.00012 0.01266 0.00267 0.00177 -0.00138 37 3PX 0.00002 0.00012 -0.00076 0.00052 -0.00027 38 3PY -0.00002 0.00020 0.00051 -0.00052 -0.00044 39 3PZ 0.00001 0.00019 -0.00025 -0.00038 -0.00020 40 4XX 0.00000 -0.00824 -0.00030 -0.00063 0.00020 41 4YY 0.00000 -0.00820 -0.00051 -0.00013 0.00015 42 4ZZ 0.00000 -0.00818 -0.00020 -0.00006 0.00016 43 4XY 0.00000 0.00002 0.00021 0.00010 -0.00006 44 4XZ 0.00000 -0.00003 0.00009 -0.00022 -0.00002 45 4YZ 0.00001 -0.00004 -0.00030 -0.00006 -0.00003 46 4 C 1S 0.00000 0.00000 -0.00016 0.99310 -0.00005 47 2S -0.00001 0.00016 -0.00052 0.04969 -0.00027 48 2PX 0.00000 -0.00034 -0.00001 -0.00078 -0.00010 49 2PY 0.00000 0.00001 -0.00009 0.00030 -0.00014 50 2PZ 0.00000 -0.00014 -0.00011 -0.00006 -0.00006 51 3S 0.00004 -0.00142 0.00224 -0.01832 0.00091 52 3PX 0.00000 0.00108 -0.00075 -0.00006 -0.00003 53 3PY 0.00001 0.00030 0.00138 -0.00230 0.00070 54 3PZ -0.00001 0.00040 0.00073 0.00009 0.00031 55 4XX 0.00000 0.00033 0.00004 -0.00869 -0.00008 56 4YY 0.00000 0.00004 -0.00006 -0.00885 0.00000 57 4ZZ 0.00000 0.00005 -0.00010 -0.00877 -0.00009 58 4XY 0.00000 0.00001 -0.00010 -0.00009 -0.00003 59 4XZ 0.00000 0.00010 0.00000 0.00003 -0.00003 60 4YZ 0.00000 -0.00002 -0.00001 0.00011 0.00000 61 5 C 1S 0.00000 0.00002 0.00003 0.00208 0.02400 62 2S 0.00000 0.00016 0.00012 -0.00036 0.00095 63 2PX 0.00000 -0.00003 0.00003 0.00007 0.00003 64 2PY 0.00000 -0.00004 0.00008 0.00003 -0.00002 65 2PZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 66 3S -0.00004 -0.00058 -0.00115 0.00583 0.00444 67 3PX 0.00000 0.00021 0.00050 -0.00188 -0.00094 68 3PY 0.00001 0.00010 -0.00011 -0.00195 0.00217 69 3PZ -0.00001 -0.00037 -0.00041 0.00093 0.00060 70 4XX 0.00000 -0.00004 0.00000 -0.00023 -0.00039 71 4YY 0.00000 0.00002 0.00007 -0.00037 -0.00059 72 4ZZ 0.00000 0.00003 -0.00001 -0.00019 -0.00035 73 4XY 0.00000 -0.00001 0.00000 -0.00008 0.00006 74 4XZ 0.00000 0.00002 0.00004 0.00003 0.00005 75 4YZ 0.00000 0.00003 0.00001 0.00005 -0.00009 76 6 C 1S 0.00000 -0.00002 -0.00004 -0.00010 0.99194 77 2S 0.00000 -0.00011 -0.00014 -0.00023 0.05026 78 2PX 0.00000 -0.00001 0.00014 -0.00006 -0.00015 79 2PY 0.00000 0.00000 -0.00002 0.00013 -0.00017 80 2PZ 0.00000 -0.00004 -0.00002 -0.00001 0.00004 81 3S 0.00000 0.00076 0.00013 0.00061 -0.02019 82 3PX -0.00001 -0.00021 0.00017 -0.00030 0.00118 83 3PY -0.00003 -0.00034 -0.00009 -0.00012 0.00161 84 3PZ 0.00000 0.00024 0.00023 0.00019 0.00036 85 4XX 0.00000 -0.00002 -0.00003 -0.00003 -0.00896 86 4YY 0.00000 -0.00001 0.00002 -0.00001 -0.00888 87 4ZZ 0.00000 -0.00002 -0.00006 -0.00008 -0.00878 88 4XY 0.00000 0.00002 0.00001 0.00003 0.00005 89 4XZ 0.00000 0.00001 -0.00001 -0.00004 -0.00005 90 4YZ 0.00000 0.00001 -0.00005 -0.00001 -0.00010 91 7 H 1S 0.00000 0.00001 -0.00004 -0.00003 0.00001 92 2S 0.00000 0.00010 0.00024 0.00028 0.00240 93 8 H 1S 0.00000 -0.00008 0.00000 -0.00003 0.00013 94 2S 0.00001 -0.00014 -0.00028 -0.00027 0.00301 95 9 H 1S 0.00000 0.00002 0.00006 -0.00027 -0.00021 96 2S 0.00000 -0.00011 -0.00011 0.00012 0.00005 97 10 H 1S 0.00000 0.00005 0.00002 -0.00017 -0.00015 98 2S 0.00001 -0.00007 0.00000 0.00010 -0.00002 99 11 H 1S 0.00000 0.00004 -0.00022 0.00015 -0.00010 100 2S 0.00001 -0.00001 -0.00055 0.00296 -0.00036 101 12 H 1S 0.00000 0.00012 0.00006 -0.00008 -0.00001 102 2S -0.00001 0.00014 0.00053 0.00218 0.00045 103 13 H 1S -0.00002 0.00003 0.00013 -0.00025 -0.00011 104 2S -0.00007 0.00001 0.00262 -0.00058 -0.00040 105 14 Cl 1S 0.99600 0.00000 -0.00001 0.00000 0.00000 106 2S 0.01517 0.00003 -0.00002 0.00000 -0.00003 107 2PX 0.00005 -0.00001 -0.00002 -0.00001 0.00000 108 2PY 0.00000 0.00001 -0.00001 0.00000 0.00000 109 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 110 3S -0.02103 0.00009 0.00005 0.00000 -0.00008 111 3PX -0.00005 0.00010 0.00030 0.00009 0.00001 112 3PY -0.00001 -0.00007 0.00005 -0.00002 -0.00003 113 3PZ -0.00001 -0.00001 0.00006 -0.00001 0.00000 114 4S 0.00155 -0.00024 0.00273 0.00052 0.00069 115 4PX 0.00001 -0.00019 0.00170 0.00024 0.00041 116 4PY 0.00001 0.00006 -0.00003 0.00012 0.00013 117 4PZ 0.00000 -0.00001 0.00020 0.00015 0.00008 118 5XX 0.00754 0.00004 -0.00004 0.00003 0.00001 119 5YY 0.00756 0.00005 -0.00014 0.00000 -0.00005 120 5ZZ 0.00756 0.00008 -0.00015 0.00001 -0.00007 121 5XY 0.00000 0.00002 0.00001 0.00003 0.00003 122 5XZ 0.00000 0.00000 -0.00006 0.00002 0.00001 123 5YZ 0.00000 -0.00003 0.00002 0.00001 -0.00001 124 15 H 1S 0.00001 0.00002 -0.00029 0.00007 -0.00019 125 2S -0.00006 -0.00009 -0.00008 -0.00015 0.00008 126 16 H 1S 0.00001 0.00005 -0.00015 0.00004 -0.00014 127 2S -0.00006 -0.00010 0.00012 0.00003 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19688 -10.19505 -9.44428 -7.20807 -7.19850 1 1 C 1S 0.99221 0.00359 -0.00005 -0.00014 0.00000 2 2S 0.05050 -0.00023 -0.00039 -0.00083 -0.00006 3 2PX 0.00010 -0.00016 0.00016 0.00004 0.00007 4 2PY -0.00023 0.00007 0.00006 0.00008 -0.00004 5 2PZ 0.00006 0.00008 0.00008 0.00013 -0.00006 6 3S -0.02102 0.00156 0.00130 0.00437 -0.00011 7 3PX -0.00094 0.00052 -0.00247 -0.00273 -0.00110 8 3PY 0.00203 -0.00098 -0.00184 -0.00283 -0.00008 9 3PZ -0.00065 -0.00034 -0.00039 -0.00097 0.00060 10 4XX -0.00898 -0.00012 -0.00004 0.00006 0.00008 11 4YY -0.00892 -0.00007 0.00008 -0.00006 0.00005 12 4ZZ -0.00883 -0.00017 -0.00004 -0.00017 -0.00001 13 4XY -0.00004 -0.00004 0.00016 0.00026 0.00000 14 4XZ -0.00004 0.00002 -0.00002 0.00003 -0.00008 15 4YZ 0.00009 0.00001 -0.00003 0.00004 0.00000 16 2 C 1S -0.00128 0.00003 0.00003 0.00025 0.00001 17 2S -0.00044 0.00021 0.00094 0.00264 0.00002 18 2PX -0.00004 0.00000 0.00025 0.00004 0.00010 19 2PY -0.00001 0.00002 0.00017 0.00027 -0.00007 20 2PZ 0.00006 0.00008 0.00013 0.00009 0.00002 21 3S 0.00584 -0.00170 -0.00308 -0.00887 -0.00013 22 3PX 0.00152 -0.00099 -0.00082 0.00268 -0.00061 23 3PY 0.00221 -0.00002 -0.00053 -0.00018 -0.00090 24 3PZ -0.00092 0.00014 0.00136 0.00367 -0.00074 25 4XX -0.00025 -0.00001 -0.00068 -0.00170 -0.00005 26 4YY -0.00039 0.00007 -0.00015 0.00007 0.00009 27 4ZZ -0.00017 0.00001 0.00006 0.00034 0.00008 28 4XY -0.00008 0.00000 -0.00003 -0.00002 0.00025 29 4XZ 0.00004 0.00004 -0.00021 -0.00062 0.00014 30 4YZ 0.00011 0.00001 -0.00004 -0.00014 0.00024 31 3 O 1S -0.00007 -0.00006 -0.00010 -0.00020 0.00008 32 2S -0.00032 -0.00029 -0.00048 -0.00097 0.00037 33 2PX -0.00002 -0.00007 0.00019 0.00025 -0.00016 34 2PY -0.00008 -0.00004 -0.00007 -0.00017 -0.00005 35 2PZ -0.00003 -0.00001 0.00005 0.00002 -0.00005 36 3S 0.00109 0.00097 0.00215 0.00487 -0.00165 37 3PX 0.00031 -0.00002 -0.00141 -0.00227 0.00134 38 3PY 0.00013 0.00034 0.00094 0.00184 -0.00015 39 3PZ 0.00019 0.00015 -0.00014 0.00006 0.00016 40 4XX -0.00021 -0.00016 -0.00023 -0.00032 0.00007 41 4YY -0.00012 -0.00013 -0.00023 -0.00049 0.00028 42 4ZZ -0.00026 -0.00026 -0.00040 -0.00068 0.00027 43 4XY 0.00005 0.00007 -0.00012 -0.00028 0.00014 44 4XZ -0.00005 0.00000 0.00000 -0.00001 0.00002 45 4YZ 0.00000 -0.00004 0.00003 -0.00001 0.00005 46 4 C 1S 0.00004 -0.00239 -0.00001 0.00004 -0.00001 47 2S 0.00023 -0.00051 -0.00010 0.00016 -0.00001 48 2PX 0.00004 0.00003 -0.00013 -0.00015 0.00009 49 2PY 0.00000 -0.00006 0.00002 0.00007 0.00000 50 2PZ 0.00008 0.00003 -0.00003 0.00002 0.00003 51 3S -0.00171 0.00584 0.00102 -0.00014 -0.00040 52 3PX 0.00033 0.00112 -0.00026 -0.00002 0.00012 53 3PY -0.00092 0.00220 0.00000 -0.00107 -0.00014 54 3PZ -0.00009 -0.00076 -0.00030 -0.00076 0.00013 55 4XX 0.00006 -0.00027 0.00008 0.00005 -0.00007 56 4YY 0.00000 -0.00029 0.00002 0.00007 -0.00003 57 4ZZ 0.00002 -0.00015 -0.00001 0.00006 -0.00003 58 4XY 0.00005 -0.00013 0.00000 0.00005 0.00002 59 4XZ 0.00000 0.00009 0.00003 0.00004 -0.00001 60 4YZ 0.00003 0.00009 -0.00001 0.00003 0.00002 61 5 C 1S -0.00475 0.99276 0.00001 -0.00001 0.00001 62 2S -0.00065 0.05041 0.00004 -0.00009 0.00004 63 2PX 0.00014 -0.00017 -0.00005 -0.00016 0.00005 64 2PY -0.00013 0.00002 0.00001 0.00004 -0.00004 65 2PZ 0.00005 0.00005 -0.00007 -0.00011 -0.00002 66 3S 0.00163 -0.02066 -0.00016 0.00157 -0.00061 67 3PX -0.00109 0.00195 0.00044 0.00020 -0.00008 68 3PY 0.00009 -0.00004 0.00016 0.00040 -0.00040 69 3PZ -0.00018 -0.00084 0.00050 0.00144 0.00004 70 4XX 0.00002 -0.00888 0.00003 0.00005 0.00001 71 4YY -0.00006 -0.00898 0.00000 -0.00001 -0.00002 72 4ZZ -0.00009 -0.00885 0.00000 0.00001 0.00000 73 4XY -0.00001 -0.00002 -0.00001 -0.00003 0.00003 74 4XZ -0.00002 0.00011 0.00001 -0.00005 -0.00001 75 4YZ 0.00002 -0.00002 0.00002 0.00002 0.00000 76 6 C 1S -0.04091 -0.02441 -0.00004 0.00004 -0.00004 77 2S -0.00231 -0.00148 -0.00019 0.00019 -0.00019 78 2PX 0.00003 0.00004 -0.00001 -0.00002 -0.00004 79 2PY 0.00005 0.00005 -0.00005 -0.00013 0.00006 80 2PZ 0.00003 0.00002 0.00000 0.00004 0.00006 81 3S 0.00541 0.00507 0.00179 -0.00040 0.00138 82 3PX -0.00251 0.00105 -0.00092 -0.00037 -0.00017 83 3PY 0.00015 -0.00219 0.00060 0.00185 -0.00047 84 3PZ -0.00023 -0.00050 -0.00024 -0.00027 -0.00063 85 4XX -0.00001 -0.00001 0.00001 0.00000 -0.00003 86 4YY 0.00019 -0.00009 -0.00004 0.00005 -0.00001 87 4ZZ 0.00025 0.00008 -0.00006 0.00005 -0.00007 88 4XY 0.00005 0.00011 -0.00001 -0.00003 0.00000 89 4XZ -0.00007 0.00005 0.00001 -0.00003 0.00002 90 4YZ 0.00000 -0.00010 -0.00003 -0.00007 0.00001 91 7 H 1S -0.00014 -0.00013 -0.00012 -0.00015 -0.00006 92 2S -0.00015 -0.00007 -0.00012 -0.00038 0.00001 93 8 H 1S -0.00022 -0.00022 0.00001 0.00017 0.00003 94 2S -0.00014 -0.00010 -0.00019 -0.00010 0.00010 95 9 H 1S -0.00013 0.00014 0.00011 0.00010 0.00002 96 2S -0.00038 0.00292 0.00018 0.00053 0.00010 97 10 H 1S -0.00001 0.00003 -0.00007 -0.00015 0.00003 98 2S 0.00054 0.00252 -0.00016 -0.00047 0.00010 99 11 H 1S 0.00016 -0.00025 0.00004 0.00019 0.00005 100 2S 0.00012 0.00003 -0.00018 -0.00002 -0.00014 101 12 H 1S 0.00001 -0.00016 -0.00007 -0.00014 0.00000 102 2S -0.00023 -0.00006 -0.00012 -0.00049 -0.00001 103 13 H 1S -0.00023 0.00014 -0.00014 -0.00004 0.00003 104 2S 0.00008 0.00007 0.00071 0.00061 0.00082 105 14 Cl 1S 0.00000 0.00000 -0.28466 0.00153 0.00006 106 2S -0.00002 0.00000 1.02223 -0.00556 -0.00021 107 2PX 0.00002 0.00000 0.00479 0.95794 -0.14723 108 2PY 0.00000 0.00000 0.00025 0.01511 0.83615 109 2PZ 0.00000 0.00000 0.00136 0.25121 0.51128 110 3S 0.00000 0.00000 0.07422 -0.00005 0.00011 111 3PX -0.00014 0.00000 0.00135 0.02981 -0.00429 112 3PY -0.00002 0.00000 0.00011 0.00051 0.02397 113 3PZ -0.00002 -0.00001 0.00023 0.00761 0.01459 114 4S 0.00005 -0.00019 -0.01311 0.00203 -0.00055 115 4PX 0.00005 -0.00010 -0.00161 -0.00686 0.00086 116 4PY -0.00010 0.00000 -0.00021 -0.00033 -0.00673 117 4PZ 0.00008 -0.00007 -0.00036 -0.00184 -0.00406 118 5XX -0.00011 0.00001 -0.01589 0.00167 -0.00017 119 5YY -0.00002 0.00001 -0.01659 -0.00013 0.00003 120 5ZZ -0.00007 0.00000 -0.01652 0.00001 0.00009 121 5XY 0.00000 0.00000 -0.00001 0.00000 0.00027 122 5XZ 0.00001 -0.00001 0.00015 0.00042 0.00015 123 5YZ -0.00005 0.00000 0.00002 0.00001 0.00012 124 15 H 1S 0.00016 -0.00014 -0.00037 -0.00046 0.00013 125 2S 0.00293 -0.00036 0.00023 -0.00050 -0.00003 126 16 H 1S 0.00003 -0.00001 -0.00018 -0.00012 -0.00038 127 2S 0.00249 0.00057 0.00052 0.00038 0.00067 11 12 13 14 15 O O O O O Eigenvalues -- -7.19829 -1.05500 -0.84370 -0.80962 -0.74939 1 1 C 1S 0.00002 -0.01800 -0.05842 -0.09277 0.10060 2 2S 0.00020 0.03405 0.11121 0.17570 -0.19385 3 2PX -0.00009 -0.00364 -0.02426 0.05307 0.00334 4 2PY -0.00004 -0.02387 -0.02654 -0.00931 0.02085 5 2PZ 0.00001 0.00400 0.01183 0.01197 -0.01374 6 3S -0.00017 0.01183 0.07069 0.13660 -0.16927 7 3PX 0.00210 0.00164 -0.00278 0.00889 0.00026 8 3PY 0.00113 -0.00067 0.00338 0.00165 0.00342 9 3PZ 0.00005 -0.00287 -0.00051 0.00235 -0.00058 10 4XX -0.00009 -0.00007 -0.00004 0.00416 0.00335 11 4YY -0.00006 0.00427 0.00130 -0.00367 -0.00152 12 4ZZ -0.00002 -0.00043 -0.00077 -0.00168 0.00009 13 4XY -0.00016 0.00171 0.00258 -0.00327 -0.00041 14 4XZ -0.00002 -0.00034 -0.00097 0.00188 0.00019 15 4YZ -0.00006 -0.00134 -0.00132 0.00036 0.00050 16 2 C 1S -0.00003 -0.07934 -0.09599 -0.00349 0.06315 17 2S -0.00018 0.15266 0.18714 0.00471 -0.13041 18 2PX 0.00018 0.04569 -0.08532 0.03914 -0.09600 19 2PY -0.00001 -0.08277 0.04076 0.07904 -0.01968 20 2PZ 0.00012 -0.04075 -0.01416 0.00878 0.01780 21 3S 0.00102 0.06299 0.18249 0.01010 -0.09162 22 3PX -0.00051 -0.00413 -0.03232 0.01621 -0.02446 23 3PY 0.00089 0.00904 0.01384 0.01226 -0.01175 24 3PZ -0.00161 0.00427 -0.00530 -0.00135 -0.00535 25 4XX -0.00014 -0.00144 0.00827 -0.00004 0.01181 26 4YY 0.00004 0.00814 -0.00760 -0.00075 -0.00722 27 4ZZ 0.00003 -0.00457 -0.00291 0.00014 -0.00007 28 4XY -0.00011 -0.01091 0.00539 0.00653 -0.00171 29 4XZ 0.00015 -0.00434 0.00542 -0.00145 0.00533 30 4YZ -0.00008 0.00969 -0.00275 -0.00607 -0.00077 31 3 O 1S -0.00002 -0.19221 0.04482 0.04616 0.01573 32 2S -0.00007 0.42118 -0.09871 -0.10412 -0.03595 33 2PX -0.00001 0.04228 -0.08431 0.03984 0.08977 34 2PY 0.00010 0.07715 0.03882 -0.00637 -0.07777 35 2PZ -0.00014 0.06175 -0.00499 -0.01285 -0.01342 36 3S 0.00036 0.41917 -0.12706 -0.12574 -0.04638 37 3PX 0.00023 0.02650 -0.03606 0.01612 0.04319 38 3PY -0.00048 0.04165 0.01198 -0.00568 -0.03653 39 3PZ 0.00070 0.03379 -0.00362 -0.00642 -0.00620 40 4XX 0.00001 0.00588 -0.00330 0.00270 0.01056 41 4YY -0.00011 0.00226 0.00657 0.00074 -0.00725 42 4ZZ -0.00002 -0.00638 0.00243 0.00055 -0.00026 43 4XY 0.00007 -0.00465 -0.00271 0.00364 0.00145 44 4XZ -0.00008 0.00337 -0.00403 0.00156 0.00416 45 4YZ 0.00006 0.00842 0.00202 -0.00109 -0.00414 46 4 C 1S -0.00001 -0.06548 0.04952 -0.05341 -0.10548 47 2S -0.00001 0.12255 -0.09847 0.10315 0.20958 48 2PX 0.00004 -0.08450 0.03797 0.05401 0.03751 49 2PY -0.00002 0.01738 0.00098 0.04766 0.00782 50 2PZ 0.00002 -0.01958 0.01417 -0.00669 -0.01616 51 3S -0.00014 0.04336 -0.05802 0.08525 0.17513 52 3PX 0.00036 0.00378 -0.00138 0.01131 0.01581 53 3PY 0.00019 0.00193 0.00429 0.01210 0.00293 54 3PZ -0.00001 0.00300 -0.00198 0.00092 0.00430 55 4XX -0.00007 0.01459 -0.00519 -0.00641 -0.00469 56 4YY 0.00000 -0.00559 0.00289 0.00562 0.00069 57 4ZZ -0.00002 -0.00550 0.00176 -0.00039 -0.00035 58 4XY -0.00001 -0.00490 0.00078 0.00419 0.00396 59 4XZ 0.00001 0.00586 -0.00308 -0.00288 -0.00104 60 4YZ 0.00000 -0.00018 -0.00054 -0.00199 0.00012 61 5 C 1S 0.00000 -0.01551 0.01179 -0.11821 -0.08715 62 2S 0.00000 0.02872 -0.02143 0.22384 0.16837 63 2PX 0.00008 -0.01770 0.00676 -0.03306 -0.00388 64 2PY -0.00001 -0.01018 0.02114 0.02673 -0.05746 65 2PZ 0.00002 0.00462 -0.00211 0.02251 0.00999 66 3S -0.00037 0.01312 -0.02306 0.17278 0.13954 67 3PX -0.00040 -0.00122 0.00380 -0.00244 0.00384 68 3PY 0.00008 -0.00125 0.00400 0.00498 -0.01389 69 3PZ -0.00027 -0.00145 -0.00152 0.00215 -0.00189 70 4XX -0.00003 0.00198 -0.00069 -0.00049 -0.00015 71 4YY -0.00001 0.00161 -0.00038 0.00128 -0.00112 72 4ZZ 0.00000 -0.00037 0.00020 -0.00158 -0.00004 73 4XY 0.00000 0.00255 -0.00297 -0.00326 0.00521 74 4XZ -0.00002 -0.00102 0.00049 -0.00124 0.00024 75 4YZ -0.00001 -0.00094 0.00129 0.00170 -0.00321 76 6 C 1S 0.00001 -0.00957 -0.01899 -0.13112 0.02494 77 2S 0.00008 0.01471 0.03444 0.24704 -0.04857 78 2PX 0.00002 -0.00593 -0.02145 -0.01747 0.06812 79 2PY 0.00005 -0.00776 0.00552 -0.03904 -0.04173 80 2PZ 0.00003 -0.00222 -0.00104 -0.01623 -0.00402 81 3S -0.00129 0.01662 0.03229 0.20135 -0.03700 82 3PX 0.00074 -0.00412 -0.00669 -0.00382 0.01482 83 3PY -0.00048 -0.00702 -0.00268 -0.00925 -0.01170 84 3PZ 0.00024 0.00377 0.00031 -0.00148 -0.00241 85 4XX -0.00002 0.00043 0.00286 0.00008 -0.00659 86 4YY 0.00001 0.00074 -0.00222 0.00155 0.00664 87 4ZZ 0.00000 -0.00090 -0.00071 -0.00223 0.00051 88 4XY 0.00001 0.00084 0.00068 -0.00064 -0.00358 89 4XZ -0.00002 0.00025 0.00082 0.00010 -0.00247 90 4YZ 0.00002 0.00052 -0.00035 0.00133 0.00257 91 7 H 1S 0.00007 0.00226 0.00907 0.06673 -0.01568 92 2S 0.00011 0.00294 0.00197 0.01083 -0.00349 93 8 H 1S 0.00005 0.00269 0.00928 0.07022 -0.01512 94 2S -0.00009 -0.00237 0.00173 0.01102 -0.00253 95 9 H 1S -0.00007 0.00600 -0.00574 0.06200 0.05148 96 2S 0.00001 0.00072 -0.00117 0.00859 0.00925 97 10 H 1S 0.00008 0.00400 -0.00567 0.06099 0.05794 98 2S 0.00022 -0.00217 0.00018 0.00895 0.01239 99 11 H 1S 0.00006 0.02242 -0.02249 0.03019 0.06169 100 2S -0.00007 0.00138 -0.00038 0.00347 0.00944 101 12 H 1S 0.00001 0.02132 -0.02663 0.02507 0.07211 102 2S 0.00005 0.00396 -0.00378 0.00361 0.01746 103 13 H 1S 0.00000 0.02688 0.04870 0.00519 -0.03471 104 2S 0.00171 -0.00158 -0.00039 0.00262 -0.00450 105 14 Cl 1S -0.00001 0.00672 0.06395 -0.01290 0.04305 106 2S 0.00001 -0.03047 -0.28744 0.05802 -0.19404 107 2PX -0.20420 -0.01186 -0.04144 0.00560 0.00380 108 2PY -0.53183 0.00190 -0.00305 -0.00356 0.00086 109 2PZ 0.81098 -0.00170 -0.01088 0.00146 -0.00183 110 3S -0.00006 0.05503 0.57249 -0.11650 0.39492 111 3PX -0.00607 0.02713 0.09822 -0.01387 -0.00719 112 3PY -0.01527 -0.00432 0.00673 0.00830 -0.00177 113 3PZ 0.02315 0.00397 0.02565 -0.00355 0.00492 114 4S -0.00014 0.01627 0.19296 -0.04320 0.16862 115 4PX 0.00158 0.00231 -0.00156 -0.00027 -0.00224 116 4PY 0.00435 -0.00345 0.00331 0.00187 0.00085 117 4PZ -0.00642 -0.00170 0.00124 0.00069 0.00161 118 5XX -0.00027 0.00891 0.02138 -0.00314 -0.00188 119 5YY -0.00007 -0.00266 -0.01467 0.00252 -0.00599 120 5ZZ 0.00005 -0.00286 -0.01221 0.00228 -0.00459 121 5XY -0.00018 -0.00234 0.00215 0.00263 -0.00051 122 5XZ 0.00026 0.00196 0.01082 -0.00142 0.00277 123 5YZ -0.00006 -0.00026 0.00026 0.00027 0.00000 124 15 H 1S 0.00037 0.00739 0.03085 0.04802 -0.05750 125 2S -0.00104 0.00027 0.00233 0.00640 -0.00986 126 16 H 1S 0.00012 0.00506 0.03216 0.04629 -0.06053 127 2S -0.00029 -0.00182 0.00243 0.00604 -0.01207 16 17 18 19 20 O O O O O Eigenvalues -- -0.65582 -0.63417 -0.57989 -0.49955 -0.49770 1 1 C 1S -0.08993 -0.04210 0.06474 0.00413 0.01241 2 2S 0.17971 0.08146 -0.12708 -0.00481 -0.02651 3 2PX -0.09273 0.08286 0.05771 0.07663 -0.00525 4 2PY -0.00485 0.09461 -0.02712 -0.15631 -0.04575 5 2PZ 0.00588 -0.02270 0.11409 -0.01752 0.11461 6 3S 0.16594 0.09266 -0.16306 -0.02721 -0.03399 7 3PX -0.03070 0.01728 0.01703 0.02448 0.00371 8 3PY 0.00849 0.02467 0.00495 -0.05751 -0.02869 9 3PZ -0.00048 -0.00570 0.04102 -0.01880 0.03994 10 4XX -0.01016 0.00477 0.00808 -0.00135 0.00087 11 4YY 0.00134 -0.00746 0.00103 0.00024 0.00068 12 4ZZ 0.00284 0.00069 -0.00391 -0.00288 -0.00375 13 4XY -0.00076 -0.00496 0.00350 -0.00146 -0.00128 14 4XZ -0.00365 0.00405 0.00104 0.00444 -0.00452 15 4YZ 0.00033 0.00556 -0.00533 -0.00422 -0.00448 16 2 C 1S -0.02554 0.11201 -0.05516 0.01529 -0.01026 17 2S 0.04894 -0.23632 0.11399 -0.03310 0.02056 18 2PX 0.01340 -0.01911 -0.01403 0.17540 0.02187 19 2PY 0.16222 0.03449 -0.03597 0.00415 0.16238 20 2PZ 0.03628 -0.04593 0.18860 -0.11511 0.22504 21 3S 0.06410 -0.24113 0.14957 -0.04758 0.01269 22 3PX 0.00968 0.00193 0.00788 0.09488 0.01034 23 3PY 0.04171 0.00046 -0.00772 0.00486 0.06911 24 3PZ 0.00792 -0.02059 0.06755 -0.04221 0.10254 25 4XX -0.00006 0.00885 -0.00069 0.00485 0.00424 26 4YY -0.00407 0.00531 -0.00915 -0.00023 -0.01365 27 4ZZ 0.00099 -0.00344 0.00481 -0.00588 0.00780 28 4XY 0.00678 0.00171 -0.00076 -0.00359 0.00260 29 4XZ 0.00081 0.00067 0.00384 -0.00608 -0.00039 30 4YZ -0.01223 -0.00289 -0.00145 0.00188 -0.01073 31 3 O 1S 0.04684 -0.03962 0.03752 0.02931 -0.00380 32 2S -0.10816 0.08998 -0.08130 -0.06290 0.00807 33 2PX 0.13551 0.14184 0.00968 0.07871 0.29152 34 2PY -0.06169 -0.14111 -0.01467 0.19682 -0.13166 35 2PZ 0.00263 -0.04147 0.12224 0.02705 -0.01228 36 3S -0.14453 0.13035 -0.14420 -0.11738 0.02343 37 3PX 0.06468 0.06475 0.00225 0.05001 0.13925 38 3PY -0.02796 -0.06511 -0.01248 0.10655 -0.05221 39 3PZ 0.00292 -0.01908 0.06234 0.01130 -0.00412 40 4XX 0.00831 0.00691 0.00177 -0.00143 0.00460 41 4YY -0.00169 -0.00987 -0.00025 0.00905 -0.00586 42 4ZZ 0.00116 -0.00326 0.01023 -0.00145 -0.00048 43 4XY 0.00218 0.00106 -0.00110 0.01410 0.00878 44 4XZ 0.00561 0.00475 0.00372 0.00599 0.00283 45 4YZ -0.00152 -0.00743 0.00590 0.00447 0.00010 46 4 C 1S -0.11171 -0.01529 -0.04726 -0.00975 0.03496 47 2S 0.22850 0.03530 0.09531 0.01914 -0.07334 48 2PX 0.01350 -0.12721 -0.00810 -0.02365 -0.20858 49 2PY -0.06112 -0.08036 -0.04950 0.20656 0.07193 50 2PZ 0.01945 -0.01529 0.12908 0.07690 -0.17560 51 3S 0.21672 0.02144 0.11946 0.02722 -0.08036 52 3PX 0.01308 -0.02881 -0.00355 -0.00399 -0.08534 53 3PY -0.01582 -0.02934 0.00029 0.09324 0.03212 54 3PZ 0.01220 -0.00447 0.04784 0.03827 -0.07042 55 4XX -0.00777 0.00782 -0.00606 -0.00344 0.02020 56 4YY -0.00245 -0.00648 -0.00220 0.00008 -0.00474 57 4ZZ 0.00269 -0.00150 0.00452 0.00019 -0.01194 58 4XY -0.00344 -0.00381 -0.00381 -0.00385 0.00103 59 4XZ 0.00023 0.00900 -0.00210 0.00207 0.00838 60 4YZ 0.00423 0.00402 0.00506 -0.00654 -0.00336 61 5 C 1S 0.04744 0.09164 0.06443 0.01083 -0.02083 62 2S -0.09212 -0.18363 -0.12645 -0.01950 0.04422 63 2PX -0.03276 -0.04618 -0.03553 -0.17548 -0.05370 64 2PY -0.12460 0.05126 0.02739 -0.00231 0.05719 65 2PZ 0.00820 0.01561 0.10560 0.09730 -0.11436 66 3S -0.09864 -0.17464 -0.16108 -0.04130 0.05390 67 3PX -0.00895 -0.02267 0.00272 -0.07194 -0.01497 68 3PY -0.03336 0.01713 0.00925 0.00552 0.02178 69 3PZ 0.00044 0.00970 0.03415 0.03091 -0.05048 70 4XX 0.00125 -0.00085 -0.00156 0.00049 0.00007 71 4YY 0.00188 0.00965 0.00953 -0.00122 -0.00526 72 4ZZ -0.00073 -0.00229 -0.00284 -0.00413 0.00390 73 4XY 0.00821 -0.00075 0.00010 0.00044 0.00008 74 4XZ -0.00204 -0.00295 -0.00483 -0.00750 -0.00004 75 4YZ -0.00661 0.00294 0.00111 -0.00100 0.00487 76 6 C 1S 0.09405 -0.07632 -0.06650 0.00151 0.00629 77 2S -0.18676 0.15227 0.13323 -0.00475 -0.01306 78 2PX -0.09710 -0.04410 0.03232 -0.09027 -0.01400 79 2PY 0.00619 0.09549 0.04345 -0.15204 -0.06232 80 2PZ 0.00124 0.01492 0.10533 0.02408 -0.01884 81 3S -0.17511 0.14952 0.15844 0.00600 -0.01597 82 3PX -0.03050 -0.01120 0.00583 -0.04458 -0.00899 83 3PY -0.00378 0.03544 0.00381 -0.06950 -0.02509 84 3PZ -0.00416 0.00709 0.03855 0.01843 -0.00371 85 4XX 0.01005 0.00015 -0.00732 -0.00140 0.00007 86 4YY -0.00238 -0.00627 -0.00272 0.00019 0.00031 87 4ZZ -0.00271 0.00191 0.00493 -0.00275 -0.00120 88 4XY -0.00075 0.00463 0.00562 0.00221 0.00005 89 4XZ 0.00339 0.00252 -0.00173 0.00433 -0.00369 90 4YZ -0.00001 -0.00504 -0.00463 0.00350 0.00461 91 7 H 1S -0.08534 0.07765 0.05749 -0.09381 -0.03175 92 2S -0.02981 0.02857 0.02764 -0.05828 -0.01900 93 8 H 1S -0.07177 0.06272 0.10858 -0.00163 -0.01947 94 2S -0.02058 0.01993 0.05647 -0.00738 -0.01476 95 9 H 1S -0.03661 -0.07462 -0.10204 -0.06332 0.07978 96 2S -0.01205 -0.02228 -0.05064 -0.04551 0.04418 97 10 H 1S -0.04082 -0.08796 -0.05432 -0.08409 -0.03077 98 2S -0.01423 -0.03222 -0.02763 -0.05265 -0.02740 99 11 H 1S 0.09218 0.00220 0.10322 0.03904 -0.13701 100 2S 0.02791 -0.00189 0.05509 0.01544 -0.08591 101 12 H 1S 0.10265 0.02601 0.03455 -0.10483 -0.06523 102 2S 0.03485 0.00924 0.01802 -0.06668 -0.03687 103 13 H 1S 0.03206 -0.10602 0.13593 -0.07262 0.12312 104 2S 0.01271 -0.03301 0.06752 -0.04735 0.07061 105 14 Cl 1S -0.00605 0.02582 -0.00579 0.01328 0.00424 106 2S 0.02722 -0.11720 0.02656 -0.06034 -0.01965 107 2PX -0.00565 0.03909 -0.01283 0.06048 0.02895 108 2PY -0.01332 -0.00241 0.00459 -0.00130 -0.02081 109 2PZ -0.00314 0.01305 -0.02259 0.03027 -0.02491 110 3S -0.05694 0.24252 -0.05474 0.12881 0.04010 111 3PX 0.01270 -0.09304 0.03132 -0.14835 -0.07174 112 3PY 0.03202 0.00613 -0.01118 0.00305 0.05159 113 3PZ 0.00743 -0.03078 0.05468 -0.07444 0.06123 114 4S -0.02955 0.14234 -0.03739 0.10136 0.03384 115 4PX 0.00184 -0.01103 0.00423 -0.03557 -0.01892 116 4PY 0.00906 0.00161 -0.00311 0.00386 0.01828 117 4PZ 0.00207 -0.00525 0.01688 -0.01917 0.02451 118 5XX 0.00124 -0.01509 0.00372 -0.01335 -0.01003 119 5YY 0.00023 0.00163 -0.00220 0.00309 0.00037 120 5ZZ 0.00059 -0.00088 0.00341 0.00079 0.00616 121 5XY 0.00774 0.00093 -0.00182 0.00081 0.00816 122 5XZ 0.00166 -0.00650 0.01083 -0.01136 0.00861 123 5YZ 0.00089 0.00019 -0.00017 -0.00034 0.00194 124 15 H 1S 0.06711 0.03832 -0.11023 -0.00568 -0.07394 125 2S 0.01747 0.01363 -0.05171 -0.01135 -0.04529 126 16 H 1S 0.08100 0.04504 -0.05170 -0.09279 -0.00339 127 2S 0.02475 0.01744 -0.02515 -0.05983 0.00673 21 22 23 24 25 O O O O O Eigenvalues -- -0.46161 -0.45780 -0.43352 -0.40367 -0.39284 1 1 C 1S 0.03563 0.00154 0.01133 0.00641 0.02663 2 2S -0.07152 -0.00450 -0.02470 -0.01622 -0.05319 3 2PX 0.05129 -0.13408 -0.16019 0.01073 -0.15390 4 2PY -0.20071 -0.02836 -0.12294 0.20392 0.09899 5 2PZ -0.03820 0.17490 -0.15649 -0.04616 0.03270 6 3S -0.10546 -0.00371 -0.02702 -0.02234 -0.11070 7 3PX 0.03103 -0.05504 -0.07621 -0.00023 -0.05701 8 3PY -0.08644 -0.01464 -0.04712 0.08001 0.05756 9 3PZ -0.02155 0.08111 -0.08154 -0.02532 -0.00787 10 4XX 0.00653 -0.00241 -0.00188 0.00390 -0.00222 11 4YY -0.00208 0.00682 -0.00235 -0.00385 0.00926 12 4ZZ -0.00412 -0.00639 0.00595 0.00297 -0.00244 13 4XY 0.01065 0.00087 0.00689 -0.00884 0.00500 14 4XZ 0.00210 0.00167 -0.00198 -0.00013 -0.00442 15 4YZ -0.00561 0.00233 -0.00402 0.00732 0.00531 16 2 C 1S -0.04427 0.00256 -0.01300 0.02344 -0.01668 17 2S 0.09657 -0.00219 0.02692 -0.05779 0.03649 18 2PX -0.07297 -0.00826 -0.09025 -0.27545 0.03588 19 2PY 0.08074 0.14856 0.16658 -0.09359 -0.02111 20 2PZ -0.12651 -0.12504 -0.07757 0.04325 -0.07365 21 3S 0.14535 -0.02210 0.05173 -0.03625 0.06558 22 3PX -0.04601 -0.00987 -0.04387 -0.13791 0.01831 23 3PY 0.03651 0.06852 0.06769 -0.04177 0.03787 24 3PZ -0.06385 -0.05808 -0.03691 0.01660 -0.03161 25 4XX 0.00681 0.00089 0.00757 0.01445 0.00244 26 4YY -0.01429 0.00200 -0.00716 -0.00427 -0.00093 27 4ZZ 0.00019 -0.00521 -0.00163 0.00021 -0.00359 28 4XY 0.00671 0.00395 -0.00221 0.00044 -0.01496 29 4XZ 0.00019 0.00219 0.00394 0.00617 -0.00237 30 4YZ 0.00012 0.00321 -0.01353 0.00192 0.00255 31 3 O 1S 0.02049 -0.02779 0.00087 -0.00903 0.02897 32 2S -0.04877 0.05729 -0.00036 0.01929 -0.06090 33 2PX 0.00563 0.01676 0.16212 -0.01636 0.16635 34 2PY 0.04569 -0.02608 -0.11073 -0.08548 0.26565 35 2PZ -0.17674 -0.17107 0.01365 -0.04873 0.04222 36 3S -0.08301 0.12840 -0.00717 0.03217 -0.10943 37 3PX 0.00657 0.00615 0.08739 -0.01435 0.10865 38 3PY 0.02958 -0.00992 -0.05976 -0.04973 0.17015 39 3PZ -0.10657 -0.09604 0.01126 -0.03191 0.03208 40 4XX 0.00675 0.00074 0.00348 0.00858 0.00362 41 4YY 0.00898 0.00044 -0.00287 -0.00992 0.00811 42 4ZZ -0.00966 -0.01151 0.00155 -0.00141 -0.00151 43 4XY -0.00345 -0.00151 0.00110 0.00067 0.01321 44 4XZ -0.00639 -0.00307 0.00831 -0.00235 0.00575 45 4YZ -0.00480 -0.00573 -0.00433 -0.00416 0.00762 46 4 C 1S -0.02818 0.01305 0.00470 -0.01382 -0.02828 47 2S 0.06088 -0.02531 -0.01262 0.03171 0.06095 48 2PX 0.07708 0.03582 -0.17822 0.01777 -0.02694 49 2PY -0.11795 0.02694 -0.00367 0.23381 0.18226 50 2PZ -0.18814 -0.09814 0.15311 -0.01668 -0.04141 51 3S 0.07597 -0.04560 0.00226 0.03998 0.09970 52 3PX 0.03433 0.01730 -0.07162 -0.01065 0.01847 53 3PY -0.04909 0.00638 0.00337 0.09305 0.10195 54 3PZ -0.08177 -0.04945 0.06391 -0.01171 -0.01716 55 4XX -0.01351 0.00334 0.00894 -0.00348 0.00377 56 4YY 0.01148 0.00213 -0.00952 -0.00124 -0.00734 57 4ZZ -0.00287 -0.00587 0.00295 -0.00163 -0.00157 58 4XY -0.00670 0.00435 0.00239 0.00993 -0.00626 59 4XZ 0.00050 0.00629 0.01000 0.00254 -0.00026 60 4YZ 0.00381 0.00271 -0.00027 -0.00672 -0.00780 61 5 C 1S 0.03191 -0.00583 -0.00034 -0.01818 0.01233 62 2S -0.06483 0.01034 0.00251 0.03888 -0.02338 63 2PX -0.15741 0.08738 0.07270 -0.24017 -0.01973 64 2PY -0.00285 -0.06756 0.19303 -0.04727 -0.15713 65 2PZ -0.07947 0.15339 0.10659 0.07921 -0.05582 66 3S -0.09221 0.02001 -0.01162 0.06974 -0.04911 67 3PX -0.07522 0.03169 0.03250 -0.10665 -0.00513 68 3PY -0.00235 -0.02826 0.08905 -0.01565 -0.04024 69 3PZ -0.04265 0.07491 0.05373 0.05119 -0.04345 70 4XX -0.00870 0.00651 0.00384 -0.00610 -0.00226 71 4YY 0.01101 -0.00275 0.00022 0.00231 0.00261 72 4ZZ -0.00050 -0.00534 -0.00414 -0.00224 0.00169 73 4XY 0.00209 0.00239 -0.00342 0.00457 0.01220 74 4XZ -0.00257 0.00176 0.00161 -0.00759 0.00011 75 4YZ 0.00274 0.00481 0.00192 -0.00109 -0.00404 76 6 C 1S -0.03744 0.00215 -0.00227 -0.00424 0.01245 77 2S 0.07596 -0.00666 0.00450 0.00976 -0.02972 78 2PX 0.01258 0.03511 0.21281 -0.03151 0.17106 79 2PY 0.02767 -0.05248 -0.07464 -0.09174 0.28270 80 2PZ -0.03709 0.28022 -0.06920 0.01330 -0.00715 81 3S 0.10536 -0.00461 0.00825 0.00649 -0.03752 82 3PX 0.00962 0.01459 0.08937 -0.03187 0.06744 83 3PY 0.00991 -0.02054 -0.03125 -0.02979 0.13316 84 3PZ -0.01078 0.12837 -0.03317 0.00721 0.01145 85 4XX -0.00607 -0.00223 -0.00419 -0.00651 -0.00529 86 4YY -0.00039 -0.00521 0.00550 0.00461 0.00980 87 4ZZ 0.00131 0.00994 -0.00129 -0.00017 0.00182 88 4XY 0.01041 -0.00427 0.00046 -0.00618 0.01095 89 4XZ 0.00011 0.00056 -0.00129 0.00371 -0.00567 90 4YZ 0.00027 0.00165 -0.00120 0.00231 -0.00859 91 7 H 1S 0.06123 -0.08404 0.04540 -0.05577 0.19241 92 2S 0.03766 -0.06235 0.03548 -0.04830 0.17520 93 8 H 1S 0.01350 0.16006 -0.02541 0.00648 0.00692 94 2S -0.00549 0.11426 -0.01795 0.00529 0.00247 95 9 H 1S 0.01573 -0.08463 -0.06347 -0.03229 0.02347 96 2S 0.01663 -0.05848 -0.04123 -0.02571 0.01438 97 10 H 1S -0.13289 0.08600 0.05188 -0.11332 -0.02728 98 2S -0.08833 0.06549 0.04358 -0.10830 -0.01901 99 11 H 1S -0.07034 -0.06802 0.07582 -0.00729 -0.00863 100 2S -0.06000 -0.04235 0.05910 -0.00807 -0.02071 101 12 H 1S 0.14526 0.00144 -0.07658 -0.10860 -0.06734 102 2S 0.09867 0.00385 -0.06016 -0.09485 -0.06700 103 13 H 1S -0.03017 -0.07576 -0.03537 0.00113 -0.02964 104 2S -0.03363 -0.04873 -0.02758 0.00315 -0.03317 105 14 Cl 1S -0.00987 -0.00228 -0.00705 -0.00987 0.00006 106 2S 0.04624 0.01016 0.03288 0.04644 0.00058 107 2PX -0.08141 -0.02050 -0.07010 -0.12469 -0.00867 108 2PY -0.00367 -0.02085 -0.04094 0.01772 -0.03298 109 2PZ -0.00352 0.01579 -0.00196 -0.05352 0.01050 110 3S -0.09362 -0.02299 -0.06784 -0.09478 0.00259 111 3PX 0.20281 0.05087 0.17569 0.31518 0.02254 112 3PY 0.00915 0.05195 0.10237 -0.04439 0.08204 113 3PZ 0.00900 -0.03894 0.00535 0.13485 -0.02644 114 4S -0.09926 -0.01482 -0.06892 -0.10694 -0.01110 115 4PX 0.05333 0.01924 0.05510 0.10708 0.00262 116 4PY 0.00057 0.01697 0.04458 -0.02086 0.04537 117 4PZ -0.00321 -0.01775 -0.00366 0.05079 -0.01056 118 5XX 0.02320 0.00624 0.01656 0.02299 0.00387 119 5YY -0.00655 -0.00007 -0.00389 -0.00655 -0.00027 120 5ZZ -0.00496 -0.00469 -0.00432 -0.00262 -0.00136 121 5XY 0.00241 0.00667 0.01265 -0.00460 0.00591 122 5XZ 0.00232 -0.00486 0.00196 0.01469 -0.00201 123 5YZ 0.00095 0.00267 0.00132 -0.00076 0.00053 124 15 H 1S -0.02254 -0.09304 0.08989 0.02939 -0.03151 125 2S -0.00826 -0.06337 0.05792 0.02267 -0.02686 126 16 H 1S -0.15135 0.06082 -0.07172 0.08575 0.07867 127 2S -0.10138 0.04434 -0.05879 0.07771 0.08049 26 27 28 29 30 O O O O O Eigenvalues -- -0.37355 -0.35026 -0.34080 -0.31968 -0.30006 1 1 C 1S 0.00221 0.00716 0.01254 -0.00530 0.00269 2 2S -0.00079 -0.01724 -0.03241 0.01147 -0.00729 3 2PX -0.04204 -0.09297 -0.24770 0.04483 0.04831 4 2PY 0.00739 0.01393 0.10109 0.09927 0.01442 5 2PZ 0.26532 -0.20148 0.00217 0.06444 -0.01258 6 3S -0.02526 -0.02513 -0.02972 0.02975 -0.00686 7 3PX -0.04145 -0.06357 -0.12289 0.01741 0.02640 8 3PY 0.00110 0.00501 0.03460 0.06355 -0.02027 9 3PZ 0.13545 -0.08859 0.00143 0.01355 -0.04205 10 4XX 0.00582 -0.00886 -0.00703 0.00300 0.00266 11 4YY 0.00906 -0.00468 0.00964 0.00438 -0.00022 12 4ZZ -0.01672 0.01731 0.00252 -0.00775 -0.00199 13 4XY -0.00224 -0.00046 -0.00986 -0.00794 -0.00154 14 4XZ -0.00557 0.00971 -0.00825 -0.00001 0.00165 15 4YZ 0.00567 -0.00051 0.00304 0.00575 0.00164 16 2 C 1S 0.00420 0.00385 -0.00333 -0.00655 0.01081 17 2S -0.00534 -0.00670 0.01325 0.01555 -0.01629 18 2PX -0.01971 -0.00322 0.10179 -0.02903 -0.01285 19 2PY 0.07635 -0.08861 -0.03389 -0.15534 -0.04325 20 2PZ -0.16171 0.00294 0.06308 -0.11564 -0.06060 21 3S -0.02109 -0.02505 -0.03421 0.05603 -0.06989 22 3PX -0.01423 0.00748 0.04777 -0.01553 -0.04222 23 3PY 0.03417 -0.05833 -0.00632 -0.06790 0.02912 24 3PZ -0.07339 -0.00419 0.04080 -0.02967 0.02248 25 4XX 0.00448 -0.00110 -0.02194 0.01746 0.00745 26 4YY 0.01039 0.00205 0.00981 0.00383 0.00299 27 4ZZ -0.01493 0.00182 0.00712 -0.01825 -0.00907 28 4XY 0.00145 -0.00682 -0.00515 -0.00904 -0.01342 29 4XZ 0.00770 0.00166 -0.00343 0.00276 -0.01258 30 4YZ 0.00472 -0.00625 0.00391 0.00037 0.00330 31 3 O 1S -0.00372 0.02161 -0.00585 0.04754 -0.01426 32 2S 0.00897 -0.03773 0.00899 -0.08841 0.02574 33 2PX -0.07396 0.02442 -0.14263 0.16580 -0.05029 34 2PY -0.03338 0.02479 0.04647 0.19257 0.10257 35 2PZ 0.03021 0.16707 -0.03597 0.31172 0.00359 36 3S 0.00788 -0.12777 0.03735 -0.24412 0.11854 37 3PX -0.05724 0.01407 -0.09604 0.11849 -0.02196 38 3PY -0.02011 0.00930 0.03314 0.12554 0.08831 39 3PZ 0.02093 0.10727 -0.02431 0.21408 0.01078 40 4XX -0.00237 0.00204 -0.00619 0.00951 -0.00808 41 4YY -0.00007 0.00212 0.00283 0.01010 0.00304 42 4ZZ 0.00164 0.01104 -0.00172 0.00930 -0.00442 43 4XY -0.00414 0.00030 -0.00379 0.00322 -0.00052 44 4XZ 0.00419 0.00314 -0.00648 0.00753 -0.00176 45 4YZ -0.00315 0.00401 0.00181 0.01238 0.00181 46 4 C 1S 0.00189 0.00428 -0.00300 -0.00797 0.00580 47 2S -0.01058 -0.00769 0.00441 0.01968 -0.01527 48 2PX -0.05356 -0.07047 0.10889 -0.12852 0.03475 49 2PY -0.05918 -0.06034 -0.07893 -0.14466 -0.05309 50 2PZ 0.21285 0.00052 -0.07350 -0.15191 0.02862 51 3S 0.01749 -0.02562 0.01480 0.03156 -0.02770 52 3PX -0.04018 -0.04659 0.03971 -0.03826 0.02627 53 3PY -0.02245 -0.02054 -0.03914 -0.04987 -0.02214 54 3PZ 0.09261 0.00118 -0.04134 -0.03033 0.02155 55 4XX -0.00799 0.00217 -0.01375 0.01028 -0.00358 56 4YY -0.00523 -0.00135 0.01652 0.01013 0.00212 57 4ZZ 0.01557 0.00268 -0.00276 -0.01841 0.00185 58 4XY -0.00113 -0.00488 -0.00374 -0.01372 -0.00440 59 4XZ -0.00131 -0.00693 -0.00281 -0.00575 -0.00109 60 4YZ -0.00540 -0.00122 0.00495 0.00795 0.00041 61 5 C 1S -0.00697 0.00508 -0.01265 -0.00277 0.00318 62 2S 0.01184 -0.01051 0.03105 0.00905 -0.00845 63 2PX -0.06726 -0.02405 -0.20933 0.05915 0.01657 64 2PY 0.12550 -0.00323 0.18455 0.14267 0.02447 65 2PZ -0.22991 -0.21959 0.07474 0.07987 -0.01958 66 3S 0.03275 -0.02632 0.04335 0.00147 -0.00989 67 3PX -0.02148 -0.00211 -0.09737 0.03773 0.00052 68 3PY 0.06733 -0.01697 0.09366 0.06654 0.01269 69 3PZ -0.10945 -0.10397 0.04257 0.00211 -0.01456 70 4XX -0.01166 -0.00959 -0.01503 0.00735 -0.00028 71 4YY -0.00497 -0.00736 0.01370 0.00220 -0.00073 72 4ZZ 0.01708 0.02006 -0.00409 -0.00993 0.00133 73 4XY -0.00374 0.00266 0.00081 -0.00481 -0.00271 74 4XZ -0.00504 -0.00265 -0.00426 0.00293 0.00025 75 4YZ -0.00008 0.00732 0.00578 0.00652 0.00057 76 6 C 1S -0.00330 0.00753 -0.00285 -0.01228 -0.00686 77 2S 0.00671 -0.02294 0.00810 0.02369 0.01289 78 2PX -0.02926 0.05390 0.26910 -0.03329 -0.04494 79 2PY -0.04674 -0.03401 -0.17829 -0.13550 -0.02838 80 2PZ -0.03036 0.31108 -0.05713 -0.04283 0.01458 81 3S 0.01962 0.00111 0.00210 0.07774 0.03289 82 3PX -0.03402 0.01921 0.13363 -0.01068 -0.02646 83 3PY -0.01315 -0.02499 -0.07960 -0.07800 -0.01057 84 3PZ -0.01904 0.13610 -0.02974 -0.00356 0.01556 85 4XX 0.00130 -0.01105 -0.01007 0.00414 0.00038 86 4YY -0.00179 -0.01147 0.01088 -0.00154 -0.00330 87 4ZZ -0.00102 0.02592 -0.00135 -0.00685 0.00099 88 4XY -0.00096 -0.00188 -0.00388 -0.00950 -0.00254 89 4XZ -0.00830 0.00718 -0.00541 -0.00042 0.00143 90 4YZ 0.00652 0.00818 0.00339 0.00342 0.00175 91 7 H 1S -0.02333 -0.10525 0.01169 -0.06938 -0.03363 92 2S -0.02281 -0.10075 0.00879 -0.07589 -0.03960 93 8 H 1S -0.02172 0.22602 -0.02101 -0.03855 0.01307 94 2S -0.01776 0.23737 -0.02168 -0.06983 0.00343 95 9 H 1S 0.16378 0.16072 -0.04077 -0.06601 0.01173 96 2S 0.13878 0.16279 -0.04084 -0.10288 0.01274 97 10 H 1S -0.09686 -0.07293 -0.13455 0.05835 0.00234 98 2S -0.09616 -0.07415 -0.14327 0.06085 0.00895 99 11 H 1S 0.14084 0.00242 -0.03783 -0.12189 0.01667 100 2S 0.12789 0.01900 -0.03551 -0.16435 0.01396 101 12 H 1S -0.03814 0.01919 0.10560 0.12998 0.02874 102 2S -0.03201 0.02181 0.10174 0.13175 0.03596 103 13 H 1S -0.11636 0.00721 0.05373 -0.09554 -0.06052 104 2S -0.09965 0.02525 0.05145 -0.13520 -0.07419 105 14 Cl 1S -0.00127 -0.00022 0.00102 0.00082 -0.00038 106 2S 0.00682 0.00132 -0.00783 0.00010 0.00102 107 2PX -0.04632 -0.00247 0.09932 -0.07641 0.03873 108 2PY -0.01675 0.00235 -0.01682 0.03483 -0.18625 109 2PZ 0.03375 0.01547 0.02733 -0.00573 -0.20072 110 3S -0.01053 -0.00132 0.00355 0.01677 -0.00601 111 3PX 0.11873 0.00701 -0.25557 0.19935 -0.09927 112 3PY 0.04244 -0.00626 0.04235 -0.09029 0.47713 113 3PZ -0.08506 -0.03893 -0.07034 0.01454 0.51397 114 4S -0.02279 -0.00176 0.05507 -0.04152 0.00328 115 4PX 0.04531 0.00163 -0.09725 0.07221 -0.05274 116 4PY 0.01728 0.00452 0.02335 -0.03213 0.25931 117 4PZ -0.04072 -0.02032 -0.03105 0.01096 0.28212 118 5XX 0.01148 0.00019 -0.01821 0.01554 -0.00295 119 5YY 0.00042 0.00042 0.00591 -0.00211 0.00049 120 5ZZ -0.00708 0.00046 0.00153 -0.00281 0.00222 121 5XY 0.00331 -0.00060 0.00003 -0.00378 0.00636 122 5XZ -0.00518 -0.00144 -0.00635 0.00284 0.00690 123 5YZ 0.00229 -0.00294 0.00028 -0.00303 0.00399 124 15 H 1S -0.17538 0.15266 0.01120 -0.05008 -0.00462 125 2S -0.14623 0.15374 0.01737 -0.08288 -0.02717 126 16 H 1S 0.09279 -0.03399 0.12766 0.07719 -0.00483 127 2S 0.07981 -0.03499 0.13584 0.06939 0.02763 31 32 33 34 35 O O V V V Eigenvalues -- -0.29599 -0.26320 0.02706 0.08579 0.10269 1 1 C 1S 0.01181 -0.02219 -0.00880 -0.02620 -0.03671 2 2S -0.01906 0.04666 0.00410 0.04587 0.03902 3 2PX 0.08856 -0.11117 0.00428 -0.01824 -0.03633 4 2PY 0.02376 -0.17242 0.06878 0.08986 -0.03223 5 2PZ -0.01452 0.03903 -0.04021 0.03362 -0.11543 6 3S -0.10269 0.14684 0.22160 0.30751 0.61979 7 3PX -0.01358 -0.11328 -0.01035 -0.13717 -0.24266 8 3PY 0.04156 -0.09304 0.03787 0.21909 -0.19898 9 3PZ -0.01136 0.02639 -0.10941 -0.03683 -0.22770 10 4XX 0.00634 -0.00113 0.01201 -0.00501 0.00120 11 4YY -0.00561 0.00163 -0.00543 -0.00681 -0.00085 12 4ZZ 0.00004 -0.00377 -0.00902 0.00713 -0.00824 13 4XY 0.00075 0.00862 0.01365 0.00103 0.00204 14 4XZ 0.00217 -0.00183 -0.00213 0.00422 0.00168 15 4YZ -0.00132 -0.00462 0.00589 -0.01087 0.00769 16 2 C 1S 0.00069 -0.00720 -0.09569 -0.00210 0.05486 17 2S -0.00651 0.02491 0.18234 -0.01244 -0.05640 18 2PX -0.02025 0.04777 -0.43838 0.11124 0.09308 19 2PY -0.04409 0.12112 -0.00334 0.06380 -0.02423 20 2PZ 0.06172 -0.11724 -0.09905 0.22896 -0.13370 21 3S 0.02058 0.00969 0.88665 0.22901 -1.00740 22 3PX 0.02529 0.00168 -0.72468 0.15914 0.15611 23 3PY -0.00567 -0.00704 0.00028 0.14356 -0.16769 24 3PZ 0.01433 -0.00012 -0.08018 0.53822 -0.31403 25 4XX -0.00570 -0.00327 -0.01418 -0.00073 -0.00696 26 4YY 0.00360 0.02392 -0.00685 -0.00037 0.00435 27 4ZZ 0.00251 -0.02374 0.00012 -0.00382 0.01361 28 4XY -0.01165 0.00689 -0.00115 -0.00447 -0.00225 29 4XZ 0.01249 0.00353 -0.00453 -0.00291 -0.00337 30 4YZ -0.00377 -0.01262 -0.00283 0.00562 -0.00706 31 3 O 1S -0.00585 -0.00407 0.01285 -0.04018 0.00472 32 2S 0.01728 0.01189 -0.01860 0.07791 0.00251 33 2PX -0.08142 -0.15773 0.04709 0.04864 0.00509 34 2PY -0.10447 -0.29311 0.02014 0.07319 0.01280 35 2PZ 0.15992 0.38690 -0.00491 -0.03924 0.00782 36 3S 0.01151 0.00066 -0.09517 0.39626 -0.07634 37 3PX -0.05632 -0.12023 0.06199 0.06677 -0.00853 38 3PY -0.08328 -0.21778 0.05101 0.12945 0.02565 39 3PZ 0.11777 0.28871 -0.00208 -0.06352 0.05794 40 4XX -0.00173 -0.00287 0.01521 -0.00849 0.00445 41 4YY -0.00588 -0.00867 0.00372 -0.00426 0.00608 42 4ZZ 0.00895 0.01211 -0.00100 -0.00882 0.00504 43 4XY -0.00408 -0.00621 -0.01079 0.00430 -0.00033 44 4XZ -0.00053 0.00267 -0.00235 0.00411 -0.00079 45 4YZ 0.00326 0.00283 -0.00376 0.00657 -0.00366 46 4 C 1S 0.00249 -0.00705 -0.03110 -0.03393 0.00162 47 2S -0.00193 0.01969 0.06607 0.03511 0.02060 48 2PX 0.04445 0.06117 -0.07343 0.15498 0.02291 49 2PY 0.03250 0.10224 -0.02161 -0.06305 -0.08015 50 2PZ -0.06473 -0.08330 0.00473 0.15071 -0.12074 51 3S -0.01928 0.02760 0.26204 0.67174 -0.14860 52 3PX 0.00372 -0.01288 -0.05731 0.31115 -0.05886 53 3PY 0.00459 0.01928 -0.12161 -0.14097 -0.31729 54 3PZ -0.01722 0.00203 0.03409 0.35899 -0.21693 55 4XX 0.00487 0.01035 -0.00285 0.00455 0.00391 56 4YY 0.00267 0.00142 -0.00713 -0.00888 -0.00692 57 4ZZ -0.00791 -0.01472 0.00188 -0.00540 0.00521 58 4XY 0.00546 0.01498 0.00579 -0.00389 0.00099 59 4XZ -0.00725 -0.01559 0.00414 0.00356 -0.00645 60 4YZ 0.00199 0.00107 -0.00610 -0.00158 -0.00935 61 5 C 1S -0.00868 -0.01729 -0.01828 -0.02915 -0.06474 62 2S 0.01996 0.03874 0.02210 0.04458 0.06452 63 2PX -0.03469 -0.10122 0.00379 0.14039 0.05981 64 2PY -0.06768 -0.14780 0.01216 0.01340 -0.03859 65 2PZ 0.04185 0.03386 -0.00984 -0.01242 -0.16153 66 3S 0.03890 0.09977 0.28184 0.41150 1.17799 67 3PX 0.00057 -0.02081 -0.03707 0.35260 0.06531 68 3PY -0.06037 -0.12816 0.02290 -0.00379 -0.17016 69 3PZ 0.02331 0.01870 -0.02480 -0.13907 -0.37718 70 4XX 0.00061 -0.00525 0.00030 -0.01509 -0.00500 71 4YY 0.00205 0.00549 -0.00007 0.00505 0.00626 72 4ZZ -0.00364 -0.00269 -0.00262 0.00341 -0.01595 73 4XY 0.00005 0.00573 0.00021 0.00038 0.00013 74 4XZ -0.00054 -0.00282 0.00114 -0.00644 0.00575 75 4YZ -0.00131 -0.00261 0.00061 -0.00116 0.00287 76 6 C 1S -0.01040 0.00028 -0.03114 -0.05579 -0.03731 77 2S 0.01523 -0.01025 0.06121 0.06156 0.06032 78 2PX -0.07633 0.05413 -0.05795 0.08562 0.06835 79 2PY 0.00467 0.06654 0.03711 0.05098 0.09673 80 2PZ -0.02583 -0.00260 0.00696 0.11907 -0.09523 81 3S 0.10788 0.05935 0.27478 0.93942 0.55229 82 3PX -0.06577 0.02694 -0.02044 0.14367 0.15468 83 3PY -0.00012 0.02651 0.18096 0.10983 0.37832 84 3PZ -0.03192 -0.01151 0.04310 0.31699 -0.14578 85 4XX 0.00085 -0.00222 -0.00360 0.00167 0.00039 86 4YY 0.00026 0.00557 -0.00420 -0.00926 -0.00645 87 4ZZ -0.00321 -0.00310 0.00196 -0.00526 -0.00048 88 4XY -0.00060 0.00968 -0.01014 -0.00656 0.00005 89 4XZ 0.00213 -0.00136 0.00567 -0.00324 0.00188 90 4YZ -0.00104 -0.00227 0.00422 -0.00021 0.00839 91 7 H 1S -0.00554 0.07120 -0.05013 -0.02772 -0.02615 92 2S -0.01450 0.08517 -0.32296 -0.46568 -0.79393 93 8 H 1S -0.01857 -0.00716 0.02298 -0.00788 0.02030 94 2S -0.02211 -0.02806 -0.11437 -0.77590 0.08309 95 9 H 1S -0.02514 -0.01176 -0.00494 0.03394 -0.05510 96 2S -0.03963 -0.04807 -0.13311 -0.14253 -1.04592 97 10 H 1S -0.00081 -0.04486 0.00931 -0.06494 0.00056 98 2S -0.01473 -0.08615 -0.05034 -0.72384 -0.38648 99 11 H 1S -0.06005 -0.09219 0.02042 -0.00491 0.03268 100 2S -0.06782 -0.14860 -0.10240 -0.71746 0.40893 101 12 H 1S 0.00728 -0.02279 -0.03671 -0.01698 -0.03465 102 2S 0.01005 -0.02834 -0.25435 -0.34398 -0.49370 103 13 H 1S 0.03734 -0.12183 -0.00209 -0.00639 0.06685 104 2S 0.03565 -0.18380 -0.19179 -0.72645 0.86858 105 14 Cl 1S -0.00019 -0.00037 -0.02062 0.00839 0.00248 106 2S 0.00060 0.00140 0.10205 -0.03409 -0.01841 107 2PX -0.04153 0.03393 0.15538 -0.03721 -0.02238 108 2PY -0.19841 0.03729 0.00244 0.00543 -0.00217 109 2PZ 0.16633 -0.06480 0.04455 -0.00577 0.00133 110 3S -0.00282 -0.00428 -0.20031 0.10191 0.00839 111 3PX 0.10731 -0.08765 -0.41163 0.09644 0.05817 112 3PY 0.50933 -0.09494 -0.00644 -0.01310 0.00711 113 3PZ -0.42635 0.16627 -0.11948 0.01893 -0.01230 114 4S 0.01054 0.00057 -0.60425 0.11956 0.20793 115 4PX 0.06417 -0.04968 -0.78765 0.22755 0.21190 116 4PY 0.27882 -0.06192 -0.01112 -0.03816 0.01457 117 4PZ -0.23515 0.10236 -0.21074 -0.02181 0.11778 118 5XX 0.00197 0.00074 0.10485 -0.03445 -0.03126 119 5YY 0.00171 0.00376 -0.04251 0.01716 0.01153 120 5ZZ -0.00326 -0.00520 -0.03172 0.01664 0.00700 121 5XY 0.00633 0.00403 0.00391 0.01118 -0.00056 122 5XZ -0.00380 -0.00330 0.04557 0.00617 -0.02796 123 5YZ 0.00133 -0.00054 0.00049 0.00293 -0.00345 124 15 H 1S -0.00208 -0.01253 -0.03219 0.05053 -0.03340 125 2S 0.00814 -0.06335 -0.24351 0.02312 -0.67935 126 16 H 1S -0.03158 -0.04290 -0.02145 -0.04723 0.00951 127 2S -0.03779 -0.08241 -0.16015 -0.55597 0.00765 36 37 38 39 40 V V V V V Eigenvalues -- 0.12280 0.12482 0.14307 0.15336 0.16189 1 1 C 1S 0.00727 0.07552 0.04902 0.05014 0.02586 2 2S -0.02105 -0.09561 -0.04573 -0.08808 -0.03836 3 2PX 0.00716 0.08963 -0.05310 -0.04325 0.01586 4 2PY -0.00717 -0.13503 0.01263 -0.16375 -0.02696 5 2PZ -0.02543 0.03318 0.05037 0.01940 -0.25109 6 3S -0.09646 -1.29970 -1.00259 -0.58451 -0.37878 7 3PX 0.10651 0.36135 -0.32531 -0.21326 0.12871 8 3PY -0.12541 -0.42174 0.03215 -0.78837 -0.11782 9 3PZ 0.02294 0.15737 0.27843 -0.02052 -0.84090 10 4XX 0.01056 0.00144 0.01225 0.01439 0.00053 11 4YY -0.01102 0.00474 -0.00935 0.00116 0.00754 12 4ZZ 0.00141 0.00971 0.00312 -0.00218 -0.00573 13 4XY 0.00000 0.00291 0.01221 -0.00881 0.00008 14 4XZ -0.01770 -0.00008 0.00430 0.00372 -0.00445 15 4YZ -0.00094 0.00395 0.00330 0.00835 -0.00262 16 2 C 1S 0.02010 0.00575 0.05784 0.02348 -0.02431 17 2S -0.03878 0.00207 -0.07661 -0.02248 0.02298 18 2PX -0.07476 -0.00240 -0.12788 -0.01588 0.04256 19 2PY 0.17109 0.02027 0.14452 -0.05255 0.08954 20 2PZ 0.11479 -0.07364 -0.18598 0.07103 0.06747 21 3S -0.22600 -0.21611 -0.92336 -0.53465 0.51054 22 3PX -0.23631 -0.05490 -0.19850 -0.13276 0.08066 23 3PY 0.47998 0.23393 0.39172 -0.25479 0.34918 24 3PZ 0.31767 -0.17038 -0.56830 0.29631 0.27827 25 4XX -0.00292 -0.00632 -0.00495 -0.00908 0.00556 26 4YY 0.00568 -0.00733 0.00992 -0.00105 -0.01463 27 4ZZ -0.01032 0.00815 0.00655 0.00712 0.00482 28 4XY -0.01618 0.00513 -0.01766 -0.00096 -0.00802 29 4XZ -0.00977 -0.00255 -0.00013 -0.00960 -0.00365 30 4YZ 0.00694 0.00674 0.00631 -0.00332 -0.00382 31 3 O 1S -0.09080 0.00578 -0.04315 -0.00056 -0.00922 32 2S 0.10341 -0.01546 0.05975 -0.04697 -0.00494 33 2PX 0.12126 -0.03783 0.06582 -0.01187 -0.01719 34 2PY 0.08967 -0.00250 0.10247 -0.00158 -0.02626 35 2PZ 0.15540 0.00648 0.11301 0.00692 -0.06345 36 3S 1.24758 -0.01256 0.51877 0.18269 0.18499 37 3PX 0.26642 -0.12434 0.07144 0.03470 -0.01724 38 3PY 0.20746 0.08061 0.14320 0.06868 -0.03739 39 3PZ 0.27870 0.01038 0.19608 -0.02521 -0.11396 40 4XX -0.03370 0.00181 -0.02108 -0.01164 -0.01346 41 4YY -0.03752 0.00530 -0.01633 -0.01453 0.00036 42 4ZZ -0.03741 -0.00304 -0.01311 -0.01335 -0.01099 43 4XY 0.00599 -0.00698 0.00073 0.00428 0.00636 44 4XZ 0.00338 0.00366 0.00919 -0.00124 0.00682 45 4YZ 0.00678 -0.00464 -0.00019 -0.00541 0.00245 46 4 C 1S 0.03158 -0.08503 0.05595 0.00247 0.03184 47 2S -0.04461 0.11119 -0.07813 0.00163 -0.04551 48 2PX 0.25825 0.03131 0.01162 -0.03082 -0.07431 49 2PY -0.04490 -0.15217 0.07724 -0.01979 0.15563 50 2PZ -0.00500 0.09102 0.08612 0.05047 0.27487 51 3S -0.39425 1.42041 -0.85457 -0.14097 -0.54358 52 3PX 0.82611 0.08230 -0.10030 0.04331 -0.27059 53 3PY -0.13099 -0.43118 0.30656 -0.22398 0.42503 54 3PZ 0.03502 0.25077 0.20320 0.22955 0.88121 55 4XX 0.01588 -0.00445 0.01814 -0.00605 -0.00209 56 4YY -0.01529 0.00016 0.00121 -0.00469 0.01183 57 4ZZ -0.00705 -0.01308 -0.00974 0.00546 -0.00470 58 4XY -0.01103 0.00407 -0.00058 -0.00509 -0.00338 59 4XZ 0.00763 -0.00122 -0.00144 -0.00155 -0.00129 60 4YZ -0.00667 -0.00208 0.00636 -0.01100 0.00019 61 5 C 1S 0.04342 -0.04263 -0.01755 0.05205 -0.04298 62 2S -0.06385 0.03950 0.03726 -0.07847 0.03126 63 2PX -0.06067 0.06797 0.10641 -0.14479 -0.02991 64 2PY 0.00487 0.03089 -0.02680 -0.06343 0.00781 65 2PZ -0.05265 -0.00264 0.15808 -0.05405 -0.07222 66 3S -0.72843 0.85541 0.17057 -0.69035 0.87876 67 3PX -0.33736 0.11230 0.48648 -0.67541 -0.11985 68 3PY -0.01853 0.39596 -0.32490 -0.32155 -0.11394 69 3PZ -0.02721 -0.00768 0.41613 -0.28300 -0.32787 70 4XX -0.01000 0.00172 -0.00710 0.01364 0.00624 71 4YY 0.01835 -0.00100 -0.00151 0.00456 -0.01502 72 4ZZ -0.00096 -0.00779 0.00614 -0.00546 0.00089 73 4XY -0.01021 -0.00304 -0.00822 -0.00780 -0.00849 74 4XZ 0.00833 0.00082 -0.00547 0.00293 -0.00749 75 4YZ -0.01092 -0.00962 -0.00135 0.00600 -0.00768 76 6 C 1S -0.00041 0.04532 -0.05827 -0.10454 0.01425 77 2S 0.01987 -0.03290 0.05194 0.12496 -0.02742 78 2PX 0.01419 -0.07175 -0.06691 0.02288 -0.03269 79 2PY -0.02882 -0.02551 0.03514 0.04866 0.06957 80 2PZ -0.21429 -0.01683 0.01250 0.09013 -0.05974 81 3S -0.24534 -0.93610 1.04910 1.73094 -0.07869 82 3PX 0.16383 -0.35077 -0.40755 0.24176 -0.15593 83 3PY 0.02119 0.19547 0.00570 0.33847 0.31633 84 3PZ -0.69831 -0.02239 -0.19192 0.35384 0.03131 85 4XX -0.00331 -0.00031 -0.00864 -0.01251 -0.01334 86 4YY -0.01215 0.00000 0.00474 -0.00411 0.01128 87 4ZZ 0.01487 0.00961 -0.00804 -0.00461 0.00628 88 4XY -0.00343 0.00011 -0.00922 0.01597 0.00356 89 4XZ 0.00562 -0.00514 -0.00792 0.00189 0.00937 90 4YZ 0.00401 0.00714 -0.00839 0.00767 0.00572 91 7 H 1S -0.05466 -0.01424 0.01920 0.00237 -0.01229 92 2S -0.44063 0.34964 -0.22491 -0.74642 -0.20164 93 8 H 1S 0.07822 0.02750 -0.03999 -0.03166 0.04755 94 2S 0.98264 0.40859 -0.31005 -1.12745 0.27341 95 9 H 1S -0.00477 -0.02588 0.03058 -0.01910 -0.00059 96 2S 0.11729 -0.31201 0.52367 0.00898 -0.59925 97 10 H 1S -0.02811 0.01770 -0.03958 0.07413 0.01780 98 2S 0.52778 -0.39796 -0.82450 1.13114 -0.01755 99 11 H 1S -0.00894 -0.04913 -0.03911 0.02337 -0.03875 100 2S 0.15784 -0.96195 0.02467 -0.16985 -0.83958 101 12 H 1S -0.02725 -0.01152 0.04598 -0.04100 0.06135 102 2S -0.22366 -0.90148 0.85059 -0.08415 1.32748 103 13 H 1S -0.02560 0.01788 0.03959 0.01791 0.01215 104 2S -0.19969 0.33179 1.13593 -0.13224 -0.41577 105 14 Cl 1S 0.00276 -0.00522 -0.00827 -0.00640 0.00201 106 2S -0.00933 0.01116 0.02389 0.00887 -0.00567 107 2PX -0.01181 0.00961 0.01654 0.00722 -0.00447 108 2PY 0.02784 0.01108 0.02750 0.01775 0.01040 109 2PZ 0.01881 -0.00262 0.00489 0.00140 0.00768 110 3S 0.03906 -0.08894 -0.12667 -0.12214 0.03135 111 3PX 0.03003 -0.03065 -0.04430 -0.02970 0.01187 112 3PY -0.07817 -0.03643 -0.07775 -0.05815 -0.02794 113 3PZ -0.05385 0.00642 -0.01909 -0.00431 -0.02264 114 4S -0.03819 0.07632 0.03058 0.18993 -0.00754 115 4PX 0.03147 -0.00164 -0.08613 0.10246 0.02254 116 4PY -0.09866 -0.01083 -0.08916 0.04516 -0.06398 117 4PZ -0.06388 0.01528 0.05485 -0.01848 -0.02746 118 5XX -0.01435 -0.00719 0.00377 -0.03414 -0.00284 119 5YY 0.00469 -0.00874 -0.01369 0.00451 0.00572 120 5ZZ 0.01159 -0.00334 -0.00576 -0.00182 0.00036 121 5XY 0.03784 0.00002 0.03878 0.00007 0.02022 122 5XZ 0.02566 -0.00975 -0.01677 0.00155 0.01205 123 5YZ 0.01349 0.00554 0.00748 -0.00578 0.01303 124 15 H 1S -0.00661 0.03128 0.02084 0.00668 -0.03658 125 2S 0.00507 0.74003 0.55588 0.35816 -0.86948 126 16 H 1S -0.00984 0.01243 -0.04771 0.05966 0.02176 127 2S 0.12913 0.97505 -0.03670 0.91658 0.74843 41 42 43 44 45 V V V V V Eigenvalues -- 0.16641 0.16951 0.18053 0.21711 0.23030 1 1 C 1S -0.01196 -0.07756 -0.01478 0.01848 -0.09502 2 2S 0.03122 0.06960 0.01742 -0.03134 0.05866 3 2PX 0.12599 -0.05324 -0.09419 -0.00195 0.19724 4 2PY -0.12445 0.05974 -0.04886 0.16755 -0.14923 5 2PZ -0.18156 -0.06594 -0.10478 -0.05568 0.08221 6 3S 0.12082 1.42134 0.24062 -0.23533 1.96254 7 3PX 0.38683 -0.13437 -0.36302 0.40039 1.10031 8 3PY -0.38479 -0.01505 0.02914 0.61599 -1.06399 9 3PZ -0.66075 -0.04009 -0.54168 -0.35375 0.40818 10 4XX -0.00614 -0.00030 0.00656 -0.00748 -0.01834 11 4YY 0.01831 -0.00809 -0.00794 0.01552 -0.00527 12 4ZZ -0.01137 -0.00904 -0.00221 -0.00609 0.01222 13 4XY -0.00312 -0.00152 -0.01531 0.01441 0.00146 14 4XZ -0.00254 -0.00006 0.00969 0.00031 -0.00161 15 4YZ 0.00449 0.00704 -0.00398 -0.00040 0.01631 16 2 C 1S -0.03533 0.07018 0.03686 -0.02748 0.05924 17 2S 0.07127 -0.08051 -0.07379 0.01668 -0.06951 18 2PX 0.07472 -0.02499 -0.12378 0.15125 -0.14820 19 2PY -0.10134 -0.01151 -0.00964 0.17135 -0.01733 20 2PZ -0.06955 -0.10311 0.02122 -0.08082 0.05025 21 3S 0.40510 -1.20228 -0.34375 0.53256 -1.15382 22 3PX 0.03767 -0.17969 -0.21165 0.35164 -0.90459 23 3PY -0.23341 -0.09274 0.07156 0.59589 -0.24109 24 3PZ -0.04163 -0.32141 0.11827 -0.33247 0.21090 25 4XX 0.00872 -0.00705 0.00457 -0.01037 0.00408 26 4YY -0.01748 0.00849 0.00158 -0.00973 0.00230 27 4ZZ 0.00556 0.01281 -0.00076 0.00765 -0.00496 28 4XY 0.00856 -0.00045 -0.00351 -0.01223 0.01057 29 4XZ -0.00474 -0.00249 -0.00759 -0.00106 -0.02078 30 4YZ -0.01736 0.00008 -0.00390 0.00267 0.00347 31 3 O 1S 0.00833 0.00550 -0.04499 -0.01890 -0.03708 32 2S -0.00628 -0.00507 0.06098 0.00736 0.01151 33 2PX 0.16335 -0.10244 0.09014 0.02444 0.03660 34 2PY -0.12867 0.04077 0.06401 0.00895 0.04432 35 2PZ -0.01553 -0.00914 0.01403 0.05654 0.08445 36 3S -0.13467 -0.07148 0.61102 0.34873 0.68714 37 3PX 0.22891 -0.18124 0.19576 0.13368 0.14356 38 3PY -0.17583 0.06960 0.13468 0.05140 0.18566 39 3PZ -0.02375 -0.00637 0.08964 0.11220 0.14544 40 4XX -0.00365 0.00672 -0.01072 -0.01886 -0.02063 41 4YY 0.01053 0.00070 -0.01444 0.00068 -0.02185 42 4ZZ 0.00559 0.00157 -0.01814 -0.01297 -0.02459 43 4XY -0.00426 -0.00091 0.00214 0.00077 0.01230 44 4XZ -0.00303 0.00532 0.00186 0.00353 -0.00412 45 4YZ -0.00024 -0.00339 0.00055 -0.00472 -0.00237 46 4 C 1S 0.01527 -0.09806 0.03013 0.05656 0.02474 47 2S -0.04758 0.11588 -0.06301 -0.05269 -0.02152 48 2PX 0.11660 -0.00218 0.08564 0.00774 0.08155 49 2PY -0.10011 0.04027 -0.11734 -0.22324 0.15231 50 2PZ 0.00673 0.14639 0.02482 0.03062 0.02314 51 3S -0.10013 1.61744 -0.14547 -1.01966 -0.56510 52 3PX 0.17852 0.07632 0.41053 0.00481 0.25006 53 3PY -0.20720 0.31045 -0.18720 -1.16735 0.17972 54 3PZ -0.20060 0.40074 0.19342 0.18998 0.14946 55 4XX 0.01649 -0.01246 0.00547 -0.00196 -0.00011 56 4YY -0.01409 0.00154 0.00064 0.01782 -0.00514 57 4ZZ -0.00365 -0.00949 -0.00515 -0.01160 0.00033 58 4XY 0.00836 -0.00335 -0.00577 0.00803 -0.00430 59 4XZ 0.01046 -0.00218 0.00017 0.00657 0.00726 60 4YZ 0.00736 0.00546 -0.00707 -0.01309 -0.01094 61 5 C 1S 0.03180 0.08205 -0.00269 -0.07466 -0.04045 62 2S -0.05314 -0.06560 0.00529 0.05010 0.00108 63 2PX 0.14040 -0.07551 -0.02445 -0.26296 0.00746 64 2PY -0.09174 0.05622 -0.08060 0.03354 0.09672 65 2PZ 0.19288 0.04989 -0.12020 0.13469 -0.00804 66 3S -0.43323 -1.53737 0.00105 1.47073 0.98695 67 3PX 0.39867 -0.02388 0.07766 -1.36243 -0.44621 68 3PY -0.26751 0.27534 -0.20038 0.12341 0.60692 69 3PZ 0.72622 -0.03701 -0.66543 0.66272 -0.10685 70 4XX -0.01349 0.00595 0.00002 -0.00639 -0.00250 71 4YY 0.00761 0.00314 -0.00436 -0.01394 -0.00154 72 4ZZ 0.01004 0.00976 0.00278 0.01063 -0.00112 73 4XY -0.00778 0.00668 -0.01591 -0.00405 0.01902 74 4XZ 0.00242 -0.00590 -0.01102 0.01443 0.00595 75 4YZ 0.00406 -0.00713 0.00627 0.00280 -0.00014 76 6 C 1S -0.01213 0.00532 -0.00905 0.03826 0.08796 77 2S 0.01801 -0.00833 0.01366 -0.01083 -0.04792 78 2PX 0.11020 0.00766 -0.17053 -0.02089 0.13784 79 2PY -0.06636 0.01681 -0.29581 0.09440 0.05613 80 2PZ 0.01331 -0.01233 0.16424 0.14502 0.18530 81 3S 0.16086 -0.06001 0.08497 -0.94654 -1.94605 82 3PX 0.25016 0.27353 -0.56338 -0.09022 1.01336 83 3PY -0.08786 -0.10397 -1.01478 0.75164 0.64445 84 3PZ 0.03477 -0.04870 0.69811 0.59720 0.83609 85 4XX 0.00438 0.00340 -0.00312 -0.01395 0.02503 86 4YY -0.00404 -0.00290 0.00257 0.02164 -0.00724 87 4ZZ -0.00303 0.00093 0.00256 -0.00429 -0.00730 88 4XY 0.00133 0.00066 0.01021 -0.01521 -0.00226 89 4XZ 0.01561 0.00442 -0.00096 0.01172 0.00445 90 4YZ -0.00895 -0.00093 -0.00204 0.00573 0.01722 91 7 H 1S -0.00512 -0.01313 0.08439 -0.02231 -0.03870 92 2S -0.08174 -0.08850 1.68374 0.06276 0.13120 93 8 H 1S -0.00723 0.00978 -0.00409 -0.03325 -0.05772 94 2S -0.16916 0.08081 -0.61920 -0.46720 -0.52653 95 9 H 1S 0.07294 0.04077 -0.00409 0.07997 -0.00099 96 2S 1.13560 0.66261 -0.65519 0.33528 -0.33172 97 10 H 1S -0.06941 0.00703 -0.01882 0.03660 -0.04186 98 2S -0.74454 0.66159 0.13364 0.66252 -0.05224 99 11 H 1S -0.00134 -0.07130 -0.00378 -0.04465 0.02479 100 2S 0.13809 -1.23258 -0.03522 0.05110 0.12830 101 12 H 1S -0.05214 0.02584 -0.01356 -0.01315 0.01352 102 2S -0.40383 -0.12437 -0.21080 -0.54004 0.58853 103 13 H 1S 0.02251 0.07961 0.01779 0.06446 -0.00552 104 2S -0.03152 0.95458 0.16712 0.31498 0.22807 105 14 Cl 1S 0.00261 -0.00064 -0.00212 0.00897 0.00233 106 2S -0.00257 -0.00376 0.00844 -0.02586 -0.00247 107 2PX -0.00753 -0.00291 0.00176 -0.01181 -0.00789 108 2PY -0.00295 -0.01497 0.01425 -0.00171 -0.01755 109 2PZ 0.01450 0.01596 0.01818 0.00207 0.02798 110 3S 0.05274 -0.02385 -0.02664 0.13977 0.04860 111 3PX 0.02642 0.00234 -0.00201 0.02666 0.01608 112 3PY 0.00350 0.04820 -0.04201 0.01338 0.05095 113 3PZ -0.04762 -0.05754 -0.05567 -0.01437 -0.08516 114 4S -0.11242 0.07556 -0.04108 -0.03872 -0.26434 115 4PX -0.07701 0.07871 -0.05371 0.09708 -0.12926 116 4PY 0.06786 -0.00785 -0.02701 -0.10564 0.05270 117 4PZ 0.01108 0.07750 -0.02986 0.09585 -0.11602 118 5XX 0.01482 -0.02114 -0.00162 -0.00322 -0.01026 119 5YY -0.00193 0.00379 -0.00004 0.00228 -0.01135 120 5ZZ 0.00016 0.00593 0.00174 0.01475 0.02718 121 5XY -0.01835 -0.00649 0.01789 0.03034 -0.03062 122 5XZ 0.00574 -0.01756 0.01880 -0.02598 0.04652 123 5YZ -0.00470 -0.00040 -0.00034 0.01543 -0.00115 124 15 H 1S -0.07680 -0.04491 -0.01324 -0.03205 0.06771 125 2S -0.85678 -0.74562 -0.68762 -0.26853 0.11056 126 16 H 1S 0.09320 -0.00372 -0.00580 -0.03609 0.01439 127 2S 1.02974 -0.57504 0.02940 -0.31553 0.40411 46 47 48 49 50 V V V V V Eigenvalues -- 0.24377 0.24749 0.26223 0.39975 0.44347 1 1 C 1S -0.05782 -0.00920 0.02412 -0.01177 0.00451 2 2S 0.01850 -0.00249 -0.01299 -0.00720 -0.03019 3 2PX -0.22734 0.04798 -0.15992 0.24040 0.24677 4 2PY -0.10645 -0.05467 -0.09124 0.09119 0.06624 5 2PZ 0.10370 -0.14354 -0.11830 0.03303 0.11408 6 3S 1.35433 0.08305 -0.54899 0.41539 0.46606 7 3PX -0.87584 0.18060 -0.87611 -0.15455 -0.03909 8 3PY -0.98921 -0.41123 -0.32005 0.11091 0.13940 9 3PZ 0.42251 -0.62352 -0.53511 -0.17004 -0.18437 10 4XX 0.01178 0.01143 0.01277 0.00720 0.05040 11 4YY -0.01381 -0.02053 -0.00537 0.01151 0.01091 12 4ZZ -0.00580 0.00621 -0.00274 -0.01464 -0.03724 13 4XY -0.01173 0.00193 0.01488 0.01084 0.03044 14 4XZ -0.00029 -0.01125 0.01942 -0.00184 0.00004 15 4YZ 0.01419 -0.01046 0.00139 -0.01490 -0.00394 16 2 C 1S 0.04693 0.05333 0.00195 -0.00240 -0.02857 17 2S -0.03425 -0.06072 0.01179 0.01610 0.28855 18 2PX -0.05613 -0.07211 0.03042 0.15362 -0.08454 19 2PY -0.24219 0.21413 -0.04181 0.09021 0.09833 20 2PZ 0.18086 0.19209 0.05372 0.03279 -0.08200 21 3S -1.16604 -0.85461 -0.11703 -0.13408 -0.83458 22 3PX -0.32886 -0.32040 0.21158 0.22871 0.76089 23 3PY -1.10338 0.97943 -0.31057 -0.04949 -0.15132 24 3PZ 0.66378 0.90001 0.26187 0.18717 0.26688 25 4XX -0.01520 -0.01577 -0.01014 -0.01111 -0.08979 26 4YY 0.01462 0.01312 0.01064 -0.00950 0.02149 27 4ZZ 0.00227 -0.00829 0.00233 -0.00151 0.05014 28 4XY 0.00438 -0.01362 -0.00689 -0.00872 -0.00243 29 4XZ -0.01687 -0.01508 -0.00151 -0.00702 -0.03299 30 4YZ -0.01054 0.01769 -0.01724 0.00274 -0.00681 31 3 O 1S 0.00611 -0.01323 -0.00623 -0.00033 0.00969 32 2S -0.02623 0.00008 0.01599 -0.05327 -0.11725 33 2PX 0.08836 -0.31948 0.02819 0.07494 0.08343 34 2PY 0.09555 0.25715 -0.06434 0.00796 -0.02726 35 2PZ -0.07849 0.06181 0.03385 0.01774 0.02955 36 3S -0.03538 0.29673 0.06909 0.12286 0.26207 37 3PX 0.18845 -0.77540 0.09438 -0.02786 0.09276 38 3PY 0.18122 0.61657 -0.14547 0.01614 -0.00275 39 3PZ -0.19492 0.13704 0.05826 -0.02606 -0.00300 40 4XX -0.00447 -0.01318 0.00855 -0.01750 0.00275 41 4YY -0.00172 -0.00258 -0.00910 -0.01589 -0.03562 42 4ZZ -0.00320 -0.00919 0.00123 -0.02083 -0.03762 43 4XY 0.00505 -0.00358 0.00520 0.00583 -0.01203 44 4XZ -0.00682 -0.00623 -0.00640 0.00579 0.00877 45 4YZ -0.00772 0.00530 0.00729 -0.00017 -0.01324 46 4 C 1S 0.04301 -0.03569 -0.02450 0.01014 0.00672 47 2S -0.04022 0.04662 0.02455 -0.02094 0.11335 48 2PX -0.08471 -0.20509 0.17275 0.01011 -0.10973 49 2PY -0.14215 -0.04061 0.12437 -0.01191 0.13679 50 2PZ 0.12786 -0.15092 -0.17159 0.00627 0.00652 51 3S -0.93753 0.50983 0.65736 -0.15380 -0.53296 52 3PX -0.37298 -0.87977 0.76141 0.01917 0.29476 53 3PY -0.78183 -0.11358 0.49971 -0.14538 -0.33801 54 3PZ 0.38124 -0.67701 -0.63706 0.02781 0.04201 55 4XX 0.00201 -0.01671 -0.00849 0.01069 0.00866 56 4YY 0.00540 0.01024 0.00739 -0.00237 -0.01179 57 4ZZ -0.00588 0.01123 -0.00251 -0.00395 0.01130 58 4XY 0.00800 -0.00051 -0.01066 -0.00238 0.00508 59 4XZ 0.00864 -0.01320 0.01664 0.00334 0.00314 60 4YZ -0.00992 0.00038 0.01720 -0.00194 -0.00675 61 5 C 1S -0.06492 0.00389 0.00140 -0.00938 -0.00341 62 2S 0.02103 -0.00576 -0.00132 0.00398 -0.04170 63 2PX -0.00836 0.06632 0.02067 -0.01181 0.04508 64 2PY -0.09491 -0.05619 0.35071 -0.01396 -0.02466 65 2PZ 0.16742 0.10970 0.04944 -0.03715 -0.05924 66 3S 1.48402 0.06526 0.01189 0.13188 0.29123 67 3PX -0.55291 0.31180 0.22679 -0.17742 -0.27318 68 3PY -0.36885 -0.05841 1.66096 -0.03992 -0.04328 69 3PZ 0.82358 0.48935 0.26566 0.09362 0.11004 70 4XX 0.00571 0.01647 0.00687 -0.01207 -0.00808 71 4YY -0.01484 -0.00911 -0.00742 -0.00291 0.00678 72 4ZZ -0.00241 -0.00479 0.00156 0.00925 0.00092 73 4XY -0.01740 0.00826 0.01347 0.00774 0.01092 74 4XZ 0.01231 0.00565 -0.00270 0.00462 -0.00173 75 4YZ -0.00746 0.01450 -0.02055 0.00190 0.00123 76 6 C 1S 0.02555 -0.00146 0.00695 0.01963 0.01586 77 2S 0.01010 0.01540 -0.01166 -0.05740 0.05216 78 2PX -0.13852 -0.04813 -0.26182 -0.00023 -0.14465 79 2PY 0.04321 0.00375 0.20581 0.00552 -0.09988 80 2PZ -0.12540 0.02130 0.08527 0.00056 0.00468 81 3S -0.64953 -0.05796 -0.12107 -0.11231 -0.39295 82 3PX -0.30596 -0.03002 -1.28088 0.22404 0.50258 83 3PY 0.63284 0.03511 0.88455 0.01873 0.11622 84 3PZ -0.52832 0.09509 0.39804 0.06635 0.05715 85 4XX -0.00657 0.00055 -0.00700 0.02322 0.03172 86 4YY 0.01052 0.00032 0.00675 -0.01003 -0.01969 87 4ZZ 0.00113 -0.00004 0.00129 -0.01095 0.00558 88 4XY 0.00999 -0.00006 -0.01048 -0.00889 -0.01881 89 4XZ -0.00203 0.01220 -0.01383 0.01678 0.02331 90 4YZ 0.00193 -0.00679 0.01235 -0.00264 0.00153 91 7 H 1S 0.07075 0.00390 -0.03663 -0.03945 -0.12218 92 2S -0.05655 0.07829 0.02328 0.03721 0.08306 93 8 H 1S 0.02184 -0.00057 -0.01404 -0.01364 0.02684 94 2S 0.76590 -0.09376 -0.26615 0.01863 0.01401 95 9 H 1S 0.02343 -0.00433 0.01670 0.04982 0.02113 96 2S 0.44342 0.48627 0.28786 -0.01967 -0.02343 97 10 H 1S 0.05607 0.05618 0.01542 -0.04231 -0.06834 98 2S -0.32236 -0.40188 -0.05630 0.06856 0.01852 99 11 H 1S -0.02774 0.06070 0.00944 -0.01321 0.01214 100 2S -0.25887 0.57461 0.51475 0.00182 0.01551 101 12 H 1S -0.01363 0.04211 0.06607 -0.00542 -0.07077 102 2S -0.02695 -0.38069 -0.14670 -0.03782 0.02903 103 13 H 1S -0.00991 -0.04924 0.00081 -0.05031 0.07648 104 2S -0.46730 -0.50089 -0.25324 -0.17055 -0.26133 105 14 Cl 1S -0.00342 -0.00078 -0.00478 -0.06185 -0.01259 106 2S -0.00039 -0.01257 0.00380 0.07590 -0.02140 107 2PX 0.00624 0.00394 0.00684 -0.12332 0.22756 108 2PY -0.00002 0.01425 0.01599 -0.00049 0.01890 109 2PZ -0.00003 0.01849 -0.00237 -0.02289 0.03525 110 3S -0.07920 -0.05016 -0.10002 -1.24747 -0.34540 111 3PX -0.03216 -0.03047 -0.02562 0.44964 -0.88581 112 3PY -0.00767 -0.03694 -0.05085 0.00516 -0.07148 113 3PZ 0.00384 -0.05553 0.00638 0.08006 -0.14542 114 4S 0.18526 0.24817 0.25537 1.75673 1.14628 115 4PX 0.17522 0.28747 0.15308 -0.20980 1.59317 116 4PY 0.15888 -0.17444 0.03254 -0.01379 0.10037 117 4PZ -0.06585 -0.08328 0.02825 -0.02100 0.34648 118 5XX -0.05500 -0.06918 -0.03253 -0.17434 -0.16477 119 5YY 0.02109 0.02693 0.01730 -0.04051 0.03807 120 5ZZ 0.00958 0.01648 -0.00993 -0.06252 0.00559 121 5XY -0.03806 0.05074 0.01293 0.01219 -0.00489 122 5XZ 0.01862 0.03848 -0.00768 -0.03909 -0.08513 123 5YZ -0.03339 0.03914 -0.01389 -0.00045 -0.01037 124 15 H 1S -0.01920 0.00804 -0.01403 -0.09157 -0.16878 125 2S -0.02941 -0.59815 -0.49967 -0.17190 -0.04187 126 16 H 1S 0.02074 -0.04983 -0.06520 -0.06812 -0.06173 127 2S -0.32835 0.53523 0.25143 -0.14774 -0.09780 51 52 53 54 55 V V V V V Eigenvalues -- 0.47123 0.47573 0.50210 0.51708 0.53123 1 1 C 1S -0.00639 0.00420 -0.01031 0.01023 0.01077 2 2S 0.01424 0.00312 0.12885 -0.09460 0.06230 3 2PX 0.22797 -0.00459 0.18289 0.19137 -0.01053 4 2PY 0.06399 -0.02899 -0.12970 0.25571 -0.19145 5 2PZ -0.00910 0.04054 -0.10258 -0.10451 0.14243 6 3S 0.43652 -0.03409 -0.54747 -0.19515 -0.26832 7 3PX -0.18164 -0.06076 -0.16377 -0.24339 -0.15027 8 3PY -0.06101 0.23711 0.36419 -0.40827 0.58206 9 3PZ -0.01239 0.22583 0.12378 0.08302 -0.21117 10 4XX 0.03447 0.00515 -0.01992 0.01205 0.01433 11 4YY -0.00571 -0.00623 -0.03239 -0.03281 0.02069 12 4ZZ -0.01047 0.00506 0.05206 0.00339 -0.02176 13 4XY 0.00463 0.00388 -0.00254 -0.03537 -0.01746 14 4XZ 0.01544 -0.00813 0.03318 0.01790 -0.02019 15 4YZ -0.00483 -0.01865 -0.00965 0.02217 -0.00611 16 2 C 1S 0.00841 -0.01069 -0.00652 -0.02171 0.01350 17 2S -0.02271 0.08673 0.00852 0.20124 -0.22519 18 2PX -0.02496 0.08739 -0.19435 0.00597 -0.14787 19 2PY 0.01243 -0.01796 -0.28079 -0.48698 0.27128 20 2PZ -0.06606 0.02311 -0.01793 -0.07324 0.04700 21 3S -0.03285 0.05569 0.12878 -0.60873 0.74832 22 3PX -0.08295 -0.01901 0.56397 -0.01328 0.32827 23 3PY -0.20648 -0.16839 0.40695 0.99286 -0.43071 24 3PZ 0.13199 -0.23538 -0.05738 0.18160 -0.13933 25 4XX 0.02526 -0.00369 0.01088 0.02349 0.01552 26 4YY -0.01704 0.01922 -0.00004 -0.05646 0.01189 27 4ZZ 0.00392 -0.00697 -0.01436 0.00979 -0.01156 28 4XY -0.01266 0.01227 0.03275 -0.03752 0.01805 29 4XZ 0.01439 0.00361 0.02009 0.02680 -0.00935 30 4YZ 0.01217 0.00817 0.01727 -0.00910 0.00136 31 3 O 1S -0.00439 0.00186 0.00382 0.00191 -0.01015 32 2S 0.11954 0.06550 0.00995 -0.04179 0.01028 33 2PX -0.02117 -0.03477 -0.04231 0.16306 -0.11727 34 2PY -0.00646 -0.00704 -0.03699 -0.10540 0.05787 35 2PZ 0.01189 -0.07613 -0.09691 -0.01860 -0.06566 36 3S -0.34025 -0.30291 0.21133 0.21513 0.12828 37 3PX -0.07970 -0.02854 0.00532 -0.22418 0.26387 38 3PY 0.03743 -0.01873 -0.13728 0.10433 -0.04809 39 3PZ -0.07709 -0.00338 0.05420 0.05101 -0.05275 40 4XX -0.00541 0.00292 0.07129 -0.05884 0.04669 41 4YY 0.04778 0.02972 -0.01052 0.05021 -0.03279 42 4ZZ 0.04014 0.02123 -0.00500 -0.01073 -0.02152 43 4XY -0.00770 -0.00148 -0.04813 -0.03173 0.03435 44 4XZ 0.00264 -0.01778 0.01753 -0.03046 0.03153 45 4YZ -0.00233 0.01044 0.01831 0.03530 -0.02669 46 4 C 1S 0.00501 0.00074 -0.00283 0.01841 0.00700 47 2S -0.06921 -0.02347 0.05272 -0.18263 0.13489 48 2PX 0.15311 0.06408 -0.42866 0.33557 -0.21072 49 2PY -0.02218 0.04802 -0.29176 0.01522 0.09668 50 2PZ 0.01306 0.03009 -0.02193 -0.01384 -0.25827 51 3S 0.26234 0.10262 -0.13584 0.54254 -0.42464 52 3PX -0.34132 -0.22515 0.62459 -0.51604 0.59870 53 3PY 0.00875 -0.06360 0.44125 0.00958 -0.51873 54 3PZ -0.00338 -0.10425 0.00097 -0.05062 0.57484 55 4XX 0.01163 -0.00663 -0.02386 0.01797 -0.01542 56 4YY 0.01038 0.00172 0.02488 0.02849 0.06755 57 4ZZ -0.01213 0.00813 -0.01238 -0.02819 -0.04908 58 4XY 0.01392 0.01240 -0.00684 0.03840 -0.01677 59 4XZ -0.00581 0.00314 0.00377 0.01858 -0.01120 60 4YZ 0.00171 -0.00592 0.04117 -0.00877 0.01131 61 5 C 1S -0.00442 -0.00181 -0.01376 -0.00430 -0.00804 62 2S 0.04489 0.03627 0.10306 0.04535 -0.08481 63 2PX -0.08949 -0.03407 -0.11658 -0.08764 0.19403 64 2PY -0.10329 -0.05389 0.19208 -0.37347 -0.31415 65 2PZ -0.01333 -0.00007 -0.15280 -0.04652 -0.21712 66 3S -0.10256 -0.13140 -0.50236 -0.16273 0.00513 67 3PX 0.07118 0.07748 0.11285 0.20153 -0.50597 68 3PY 0.08683 -0.01161 -0.21942 0.57002 0.36223 69 3PZ 0.01672 0.02973 0.21038 0.09223 0.34688 70 4XX -0.01197 0.00137 -0.03515 -0.00012 -0.00251 71 4YY -0.00553 0.00051 -0.04273 -0.02126 -0.06227 72 4ZZ 0.01753 -0.00082 0.06891 0.01810 0.03315 73 4XY 0.01831 0.01152 -0.01510 0.02888 0.03603 74 4XZ -0.00108 0.00098 -0.00462 -0.00119 0.01304 75 4YZ -0.00438 -0.00612 0.02973 -0.03039 -0.04495 76 6 C 1S 0.01049 -0.00203 0.01711 -0.00551 -0.01264 77 2S -0.02021 -0.01050 -0.11636 -0.00169 -0.06704 78 2PX -0.12851 -0.02812 0.13027 -0.23373 -0.05219 79 2PY 0.09694 0.04612 0.15284 0.24038 0.37762 80 2PZ -0.04877 0.05573 -0.15886 0.05068 0.21635 81 3S -0.02547 0.04535 0.40381 -0.01973 -0.00788 82 3PX 0.33450 0.01620 -0.07161 0.17744 -0.05316 83 3PY -0.12491 -0.18690 -0.17581 -0.24457 -0.70632 84 3PZ 0.13508 -0.22956 0.20383 -0.08259 -0.38394 85 4XX 0.03160 -0.00252 0.03165 0.02191 -0.00664 86 4YY -0.00490 -0.00860 0.04895 -0.02749 -0.05377 87 4ZZ -0.01955 0.00689 -0.07091 -0.00141 0.02647 88 4XY 0.00046 -0.00422 0.01019 0.03268 0.03742 89 4XZ 0.01217 0.00061 -0.02025 -0.00039 0.01808 90 4YZ -0.00600 -0.00018 -0.02333 -0.02509 -0.04915 91 7 H 1S -0.00443 -0.02714 0.22405 0.08774 0.08412 92 2S 0.00296 0.02445 -0.17788 -0.06188 0.05845 93 8 H 1S -0.07703 0.05523 -0.31129 -0.02509 0.14568 94 2S -0.00833 0.09617 0.07869 -0.00224 0.01473 95 9 H 1S 0.06504 -0.02209 0.28601 0.05694 0.19638 96 2S -0.02138 0.01019 -0.04523 -0.00936 0.00218 97 10 H 1S -0.05999 0.01003 -0.13011 -0.01529 0.04076 98 2S 0.06436 0.00732 0.06368 -0.00608 0.08250 99 11 H 1S -0.04303 0.04449 -0.09788 -0.04151 -0.29522 100 2S -0.03913 0.01261 0.03762 0.06840 -0.06494 101 12 H 1S 0.03935 -0.01782 0.10837 0.02835 0.18944 102 2S -0.01605 0.00049 -0.04060 0.03359 -0.25516 103 13 H 1S 0.04382 -0.06559 -0.09091 -0.03303 0.03209 104 2S 0.04920 -0.01163 -0.00940 -0.06386 -0.01133 105 14 Cl 1S 0.00813 0.00122 -0.00402 -0.00061 0.00388 106 2S -0.00087 -0.00282 0.00140 0.00356 -0.00053 107 2PX 0.00002 -0.05361 0.02981 0.02358 -0.01617 108 2PY 0.23144 0.14201 0.01033 -0.06669 -0.01791 109 2PZ -0.14050 0.24706 0.03381 0.02938 0.00617 110 3S 0.18593 0.02262 -0.09325 -0.01084 0.09118 111 3PX 0.01453 0.20241 -0.09931 -0.07361 0.06988 112 3PY -0.89036 -0.55237 -0.03894 0.27947 0.06567 113 3PZ 0.54576 -0.95930 -0.12820 -0.11495 -0.02303 114 4S -0.32661 -0.05869 0.35824 0.08392 -0.11954 115 4PX -0.11771 -0.24842 0.27776 0.13626 -0.12437 116 4PY 0.97058 0.63934 -0.02464 -0.56074 0.01665 117 4PZ -0.63366 1.07939 0.21464 0.14317 0.04863 118 5XX 0.06000 0.01172 0.02526 0.04473 0.04392 119 5YY -0.00432 0.00723 -0.00398 0.00331 -0.01442 120 5ZZ 0.00281 -0.02027 -0.03351 -0.02723 -0.00889 121 5XY -0.01474 -0.04439 0.00969 0.17696 -0.04891 122 5XZ 0.03814 -0.05186 -0.00644 -0.01136 0.00612 123 5YZ -0.01048 -0.01497 0.01619 0.05440 -0.02992 124 15 H 1S -0.04920 0.03848 0.22182 0.08320 -0.14835 125 2S -0.10436 0.20045 -0.04503 0.04640 0.03121 126 16 H 1S -0.06177 -0.07495 -0.14677 0.09729 0.13798 127 2S -0.05483 -0.19008 0.00716 0.05164 -0.13305 56 57 58 59 60 V V V V V Eigenvalues -- 0.55315 0.55689 0.56951 0.59604 0.62799 1 1 C 1S -0.01525 -0.00663 0.00018 0.01299 -0.01044 2 2S 0.05900 0.10869 -0.06509 0.12919 0.10907 3 2PX -0.14661 -0.02351 -0.17315 -0.04162 0.01740 4 2PY 0.03078 -0.36130 -0.03615 -0.46822 -0.16880 5 2PZ -0.12013 0.00619 0.16486 0.32072 0.05492 6 3S -0.20349 -0.12708 0.49345 -0.19498 -0.60357 7 3PX 0.36972 -0.20858 0.36706 0.00332 -0.26093 8 3PY -0.17030 0.45440 -0.05143 0.77770 0.55150 9 3PZ 0.20200 -0.07970 -0.46288 -0.57254 -0.31304 10 4XX -0.03000 -0.02206 -0.00886 0.08176 -0.00516 11 4YY 0.00659 -0.00275 0.04775 -0.01140 -0.01390 12 4ZZ 0.02068 0.03204 -0.02977 -0.03618 0.01288 13 4XY 0.00740 0.05364 -0.00156 -0.00438 -0.03160 14 4XZ -0.01586 0.00376 -0.02431 0.03666 0.00706 15 4YZ 0.01253 -0.05121 -0.01888 -0.01713 -0.00427 16 2 C 1S -0.01468 0.01037 0.00530 0.01701 -0.00004 17 2S 0.20802 0.09591 0.17546 -0.06795 -0.12662 18 2PX 0.33364 -0.00078 0.14681 0.28100 -0.15088 19 2PY -0.43498 0.12901 -0.07291 -0.21536 -0.28550 20 2PZ -0.19587 -0.25608 -0.45015 -0.01658 -0.08545 21 3S -0.41690 -0.06063 -0.47917 0.79581 0.50026 22 3PX -0.62082 -0.06289 -0.57221 -0.37386 0.58008 23 3PY 0.74595 -0.36328 0.27321 0.45384 0.59891 24 3PZ 0.36681 0.67222 1.16166 -0.20173 0.19609 25 4XX -0.02966 0.02491 0.04726 -0.02616 0.01201 26 4YY -0.02612 0.05117 0.00756 0.03663 0.00585 27 4ZZ 0.01484 -0.04133 -0.04967 0.01052 -0.02648 28 4XY 0.05822 0.03166 0.02732 0.01833 0.00717 29 4XZ -0.00536 -0.03192 -0.05934 -0.01067 0.00283 30 4YZ -0.00309 -0.01099 -0.02631 -0.03505 -0.01099 31 3 O 1S -0.00096 -0.00018 -0.00487 0.00468 0.00737 32 2S -0.23108 0.09966 -0.05802 0.08646 -0.07284 33 2PX -0.13374 0.18786 0.05742 -0.06998 -0.00882 34 2PY -0.19825 0.18216 -0.12095 0.05611 0.02420 35 2PZ -0.11657 -0.17264 0.02911 -0.04530 -0.03243 36 3S 1.27093 -0.38391 0.35754 -0.10478 0.07767 37 3PX 0.16445 -0.09584 -0.15419 0.02630 -0.09149 38 3PY 0.27129 0.09823 0.17523 -0.03620 0.08150 39 3PZ 0.12461 -0.15183 0.01412 0.09846 -0.04666 40 4XX 0.01667 0.00037 -0.05344 0.03965 -0.01246 41 4YY -0.02276 0.03604 0.03119 0.02572 -0.00843 42 4ZZ -0.10900 0.02389 -0.02442 0.03501 -0.01960 43 4XY -0.06171 -0.00372 -0.01494 -0.03952 0.01878 44 4XZ 0.00582 -0.01234 -0.02929 -0.00390 -0.02879 45 4YZ 0.03746 0.00254 0.02586 0.02202 0.01820 46 4 C 1S -0.01360 0.01528 0.00014 -0.01215 -0.03030 47 2S 0.21635 -0.06102 -0.14450 0.13621 0.19842 48 2PX -0.47390 0.26792 0.14000 -0.15566 0.31831 49 2PY 0.23473 0.08870 -0.27556 0.01536 0.52769 50 2PZ -0.21609 -0.13349 0.31818 0.14856 -0.15143 51 3S -0.28538 0.47857 0.10612 -0.19344 -0.72765 52 3PX 0.77145 -0.63044 -0.24692 0.00400 -0.57049 53 3PY -0.40105 -0.18092 0.65297 0.14989 -1.43595 54 3PZ 0.42148 0.31183 -0.73461 -0.42418 0.33341 55 4XX -0.03854 0.03787 -0.01688 -0.00824 0.00634 56 4YY 0.01797 0.03448 -0.03395 -0.03544 -0.03483 57 4ZZ 0.00644 -0.03047 0.03390 0.04302 0.00881 58 4XY 0.04472 0.03373 -0.01374 0.04505 -0.04819 59 4XZ 0.00593 -0.00375 0.01930 0.00515 0.02640 60 4YZ -0.03260 -0.01858 0.04237 -0.00173 0.01931 61 5 C 1S -0.00318 0.00163 -0.00667 -0.01154 0.04231 62 2S 0.04379 0.13722 0.01038 0.09028 -0.38982 63 2PX -0.04413 -0.43441 0.16041 -0.04259 0.47911 64 2PY -0.09552 -0.12745 0.09498 -0.05915 0.15995 65 2PZ 0.10673 0.14934 -0.28110 -0.11863 -0.33479 66 3S 0.00273 -0.16231 -0.48975 -0.26575 1.46096 67 3PX 0.00968 0.84110 -0.15703 -0.02991 -1.31112 68 3PY 0.19810 -0.03860 -0.03612 0.06470 -0.27879 69 3PZ -0.14580 -0.27181 0.55276 0.29750 0.93338 70 4XX 0.01493 -0.03883 0.00317 -0.04590 -0.02672 71 4YY 0.01461 0.04079 -0.04997 0.01238 0.04931 72 4ZZ -0.01760 0.01834 0.02259 0.03264 -0.01085 73 4XY 0.01308 0.02773 -0.02072 0.01379 0.02838 74 4XZ -0.00075 -0.04255 0.04880 0.00783 -0.01349 75 4YZ -0.01567 -0.01487 0.00339 0.01381 -0.00639 76 6 C 1S -0.00814 -0.00698 0.00311 -0.01663 -0.01408 77 2S -0.00757 -0.05579 -0.04781 0.16713 0.10212 78 2PX 0.18088 0.19704 0.04643 -0.48427 0.25756 79 2PY 0.02440 0.08846 0.16135 -0.02539 -0.35575 80 2PZ 0.21122 -0.02170 0.16071 -0.16388 -0.13445 81 3S -0.25084 0.52317 -0.22995 0.01642 -0.26206 82 3PX -0.36063 -0.52050 0.02233 0.60477 -0.45249 83 3PY -0.20799 -0.46515 -0.22273 -0.00553 0.72665 84 3PZ -0.34554 -0.09984 -0.20618 0.27412 0.22086 85 4XX -0.03410 0.00124 -0.04017 0.04375 0.03779 86 4YY -0.03698 0.00600 0.00292 -0.01060 -0.04079 87 4ZZ 0.04647 -0.00793 0.01991 -0.00897 -0.00377 88 4XY -0.02558 -0.02541 0.01110 -0.02233 0.02114 89 4XZ -0.00574 -0.01949 0.00854 0.02767 0.00055 90 4YZ 0.00579 -0.00605 -0.02036 0.01307 -0.02036 91 7 H 1S -0.07305 -0.06311 0.08155 -0.19735 0.02329 92 2S 0.24838 0.12890 0.00288 0.00224 -0.06290 93 8 H 1S 0.20765 -0.01200 0.08821 -0.06237 -0.08403 94 2S -0.00456 0.06997 -0.00553 -0.08404 -0.06351 95 9 H 1S -0.08868 0.02425 0.06655 0.10710 0.20426 96 2S 0.03682 -0.07019 0.09506 0.04313 0.33899 97 10 H 1S -0.00791 -0.19327 0.18897 -0.17040 0.10907 98 2S -0.04898 0.03011 -0.04765 0.10248 0.42372 99 11 H 1S -0.00565 -0.12728 0.17979 0.13653 -0.12269 100 2S -0.08764 -0.13759 0.16387 0.11750 -0.20392 101 12 H 1S -0.18157 -0.02446 0.12048 -0.10278 -0.09504 102 2S 0.08390 -0.01188 0.10633 0.20720 -0.38482 103 13 H 1S 0.03152 -0.24303 -0.23448 0.19513 -0.04679 104 2S -0.02252 -0.19921 -0.18349 0.11491 -0.08314 105 14 Cl 1S -0.00347 -0.00291 -0.00483 0.01423 -0.00034 106 2S -0.00561 0.00191 0.00248 -0.01083 -0.00039 107 2PX -0.01294 0.03108 0.03420 -0.07273 -0.00823 108 2PY 0.04782 -0.04083 0.01166 -0.04652 0.01506 109 2PZ -0.04089 -0.00014 0.00182 -0.01191 -0.00099 110 3S -0.09175 -0.06550 -0.10888 0.31791 -0.01231 111 3PX 0.02235 -0.12161 -0.14371 0.27025 0.04768 112 3PY -0.19175 0.15312 -0.05064 0.19032 -0.05411 113 3PZ 0.16270 0.01649 0.01517 0.04126 0.00772 114 4S 0.03814 0.15406 0.12927 -0.71458 0.22150 115 4PX -0.00651 0.23909 0.24933 -0.57533 0.09307 116 4PY 0.12122 -0.08523 0.04460 -0.31175 -0.04768 117 4PZ -0.31010 -0.16256 -0.29950 -0.10095 0.02113 118 5XX -0.12060 -0.07220 -0.13168 0.00630 0.02142 119 5YY 0.01072 0.02194 -0.00393 0.02160 0.00189 120 5ZZ 0.06356 0.04136 0.11297 0.01486 -0.01415 121 5XY -0.00963 -0.08049 -0.02499 0.08516 0.09008 122 5XZ 0.04920 0.15020 0.24308 -0.02099 0.01936 123 5YZ 0.03849 -0.02064 0.00586 -0.00270 0.03366 124 15 H 1S 0.03048 0.11448 -0.11490 -0.11137 -0.01816 125 2S 0.02943 -0.11122 -0.10157 -0.01856 -0.16412 126 16 H 1S -0.00852 -0.23326 0.02580 -0.09882 -0.12944 127 2S 0.00501 0.10874 -0.00270 0.00295 -0.24728 61 62 63 64 65 V V V V V Eigenvalues -- 0.63092 0.65866 0.70024 0.73486 0.79285 1 1 C 1S 0.04651 -0.00474 -0.00613 0.00306 -0.00112 2 2S -0.35433 0.03539 -0.06559 -0.05396 -0.22445 3 2PX -0.24781 -0.51357 0.10429 -0.55900 0.06801 4 2PY 0.40706 -0.15791 0.08443 -0.13371 -0.07587 5 2PZ -0.27760 -0.18078 0.41606 0.14234 -0.20935 6 3S 1.36579 -0.36541 0.26476 0.13878 0.50297 7 3PX 0.57856 1.13370 -0.36095 1.83522 -0.65252 8 3PY -1.11347 0.55819 -0.33892 0.75530 0.72989 9 3PZ 0.66161 0.34768 -1.32550 -0.60345 0.20639 10 4XX 0.04092 0.01365 -0.01034 0.04109 0.00351 11 4YY -0.00482 -0.02879 0.03652 -0.01777 -0.04867 12 4ZZ -0.00928 0.01873 -0.04194 -0.01772 0.00647 13 4XY 0.02824 -0.00156 -0.03180 -0.03401 -0.01960 14 4XZ 0.01346 0.00591 0.00114 0.01378 0.02832 15 4YZ -0.02460 0.01031 0.00811 0.02309 -0.05881 16 2 C 1S -0.02753 0.00263 0.00490 -0.00106 -0.00874 17 2S 0.15574 -0.03601 -0.05453 -0.11511 -0.08147 18 2PX 0.32177 -0.16041 -0.09408 -0.33126 -0.29908 19 2PY 0.34946 -0.14255 -0.03398 -0.25668 0.02968 20 2PZ -0.28089 0.22367 -0.23129 0.01994 -0.20925 21 3S -0.49326 0.35212 0.07706 0.69505 0.24841 22 3PX -0.79720 0.44735 0.17095 0.77258 1.26927 23 3PY -0.80481 0.50117 0.06564 1.19369 -0.25820 24 3PZ 0.62412 -0.70511 0.82320 -0.05418 0.46148 25 4XX 0.00745 -0.05193 0.03567 -0.00991 0.06458 26 4YY -0.03058 0.04239 -0.03292 0.00161 0.01629 27 4ZZ -0.00343 0.01103 -0.01496 -0.01183 -0.06491 28 4XY -0.02647 0.02773 -0.00661 0.03335 0.00881 29 4XZ 0.00035 -0.00228 -0.01016 -0.01580 0.05640 30 4YZ 0.02857 0.00065 -0.03734 -0.01561 0.02686 31 3 O 1S 0.01062 0.00170 -0.01111 -0.00626 -0.00023 32 2S -0.07744 0.12254 0.08570 -0.05870 -0.16566 33 2PX -0.03860 0.13890 -0.13562 0.02037 -0.04929 34 2PY -0.00274 0.02621 -0.19900 -0.10238 0.02604 35 2PZ -0.09288 0.12221 -0.11692 0.04238 0.01299 36 3S 0.14524 -0.36986 0.29980 0.29856 0.29831 37 3PX 0.10410 -0.20815 0.19916 -0.16332 0.02933 38 3PY 0.02696 -0.16560 0.09053 0.11506 -0.07532 39 3PZ -0.07092 0.03570 -0.00057 -0.06689 0.01020 40 4XX 0.00087 0.02911 0.04850 -0.01798 -0.03554 41 4YY 0.01405 0.00878 0.04003 -0.01549 -0.07798 42 4ZZ -0.03487 0.04371 0.01697 -0.02282 -0.02934 43 4XY 0.01166 -0.02069 -0.00358 -0.00055 0.03047 44 4XZ 0.01461 0.00424 -0.00101 -0.00851 0.00546 45 4YZ -0.00660 0.00857 -0.00689 -0.00682 0.00068 46 4 C 1S -0.02171 0.02339 0.01873 -0.00009 -0.00284 47 2S 0.05276 -0.09023 -0.07622 -0.10593 -0.26443 48 2PX -0.09249 -0.02937 -0.11746 0.12821 -0.28283 49 2PY 0.08529 -0.15334 -0.17673 0.02015 0.14232 50 2PZ -0.20639 0.14397 -0.24287 -0.21504 0.52301 51 3S -0.06951 0.50091 0.34082 0.05017 0.63833 52 3PX 0.10911 0.16546 0.59927 -0.26823 1.16875 53 3PY -0.07916 0.60231 0.64086 -0.32752 -0.94177 54 3PZ 0.48324 -0.60521 0.67416 0.84124 -0.97928 55 4XX -0.00594 0.03950 -0.03921 0.00677 -0.00122 56 4YY -0.01277 0.00235 0.04036 0.01473 -0.01194 57 4ZZ -0.01076 0.00136 -0.01066 -0.03294 -0.03192 58 4XY -0.00790 0.02643 0.00086 -0.03229 -0.02110 59 4XZ -0.00116 -0.00109 -0.03264 -0.00408 -0.02674 60 4YZ 0.01035 -0.00307 0.00264 -0.00563 -0.04881 61 5 C 1S 0.01936 0.01478 0.00933 -0.00926 -0.02263 62 2S -0.14327 -0.05668 -0.11465 -0.06094 0.11069 63 2PX 0.17886 -0.01881 0.05791 0.09343 0.36264 64 2PY -0.07645 -0.66860 -0.38722 0.32933 -0.22956 65 2PZ -0.16004 -0.19827 0.36335 0.31046 0.24897 66 3S 0.36759 -0.00568 0.59498 0.07810 -0.48643 67 3PX -0.37477 0.11690 -0.26371 -0.16623 -1.09902 68 3PY 0.04768 1.45041 1.10865 -1.08156 0.80180 69 3PZ 0.22611 0.44454 -1.08250 -1.15406 -0.53166 70 4XX -0.01481 -0.01149 0.03791 0.03245 0.00661 71 4YY 0.01176 0.01147 0.00053 -0.02691 0.02507 72 4ZZ 0.01077 0.00802 -0.03630 -0.02459 -0.03676 73 4XY -0.01426 -0.04352 -0.04512 0.02055 0.01212 74 4XZ -0.01855 -0.00102 -0.01461 -0.02052 0.05451 75 4YZ 0.00712 0.02979 0.02932 -0.01469 0.00003 76 6 C 1S -0.03820 -0.03179 -0.00194 0.00265 -0.01486 77 2S 0.28889 0.27266 -0.07002 -0.09850 -0.04575 78 2PX -0.45908 0.11478 0.20835 -0.40050 -0.07879 79 2PY -0.20615 -0.28826 -0.28316 0.33221 0.17169 80 2PZ -0.26367 -0.04229 -0.42405 -0.18614 -0.02074 81 3S -0.79562 -1.34559 0.21449 0.02116 -0.00049 82 3PX 0.94920 0.00847 -0.43793 1.57498 0.18272 83 3PY 0.51863 0.73062 0.94138 -0.88312 -0.12194 84 3PZ 0.51018 0.20479 1.44709 0.79892 0.26459 85 4XX -0.03046 -0.03274 0.01534 -0.05111 0.03944 86 4YY 0.01519 -0.00606 -0.00204 0.05124 -0.06117 87 4ZZ -0.00047 0.02306 -0.03040 -0.01786 -0.00217 88 4XY -0.00123 0.03995 0.04330 0.01154 0.00570 89 4XZ -0.01407 -0.00729 0.02882 -0.01872 -0.02501 90 4YZ -0.01308 -0.03561 0.01797 0.01849 0.02650 91 7 H 1S -0.02506 -0.09185 -0.11358 -0.03864 -0.22170 92 2S -0.15885 -0.32827 -0.08659 0.00119 0.16204 93 8 H 1S -0.19514 -0.13767 -0.05834 -0.06528 -0.08870 94 2S -0.22325 -0.07050 -0.66441 -0.43982 -0.17461 95 9 H 1S 0.13778 0.05357 -0.03438 -0.10928 -0.21291 96 2S 0.06191 0.17519 -0.44505 -0.54066 -0.12092 97 10 H 1S -0.09532 0.03897 0.09457 -0.11885 -0.07006 98 2S 0.05527 -0.04312 0.17184 0.08617 0.71507 99 11 H 1S -0.10089 0.10119 0.05975 -0.11385 -0.20033 100 2S -0.23013 0.28398 -0.30777 -0.38099 0.45134 101 12 H 1S -0.01684 0.13203 0.22311 -0.07950 -0.15764 102 2S 0.09995 0.16022 0.27969 -0.06424 -0.97394 103 13 H 1S -0.11495 0.03848 -0.00547 -0.02581 -0.17676 104 2S -0.27161 0.26324 -0.40799 -0.03794 -0.10625 105 14 Cl 1S 0.00289 -0.01085 -0.00028 -0.01197 0.00168 106 2S -0.00192 -0.00574 0.00175 -0.00937 -0.00294 107 2PX -0.01559 0.01973 -0.00529 0.01024 -0.02054 108 2PY -0.01023 0.02584 0.00082 0.02396 -0.01350 109 2PZ 0.01624 -0.01791 0.02784 0.00580 -0.00212 110 3S 0.06679 -0.27067 -0.00488 -0.31333 0.02256 111 3PX 0.04789 -0.09744 0.03490 -0.04862 0.12747 112 3PY 0.03210 -0.12072 0.00922 -0.11075 0.05775 113 3PZ -0.05789 0.06627 -0.10450 -0.01818 0.01821 114 4S -0.29568 0.56814 0.14097 0.84168 0.50288 115 4PX -0.17902 0.30176 0.07906 0.43652 0.24483 116 4PY 0.11543 0.18978 -0.08792 0.08633 -0.05071 117 4PZ -0.12485 0.06327 0.04666 0.09372 0.06846 118 5XX -0.05382 -0.07308 -0.02860 -0.11354 0.13169 119 5YY -0.00563 -0.03255 -0.01132 -0.11641 0.11909 120 5ZZ 0.06321 0.02298 0.05173 0.15224 -0.20807 121 5XY -0.13189 -0.17095 0.20407 -0.09800 -0.02432 122 5XZ 0.14265 -0.13671 0.15873 0.01103 0.09494 123 5YZ -0.02606 0.06039 -0.05469 0.18647 -0.06523 124 15 H 1S 0.22702 0.00647 -0.11331 -0.05219 0.00459 125 2S 0.30028 0.13484 -0.54736 -0.18432 -0.15545 126 16 H 1S 0.03571 -0.09259 0.00613 0.06898 -0.26312 127 2S 0.33923 -0.06828 0.11334 0.14395 -0.43274 66 67 68 69 70 V V V V V Eigenvalues -- 0.80429 0.82687 0.83576 0.85847 0.85977 1 1 C 1S -0.01544 0.01044 0.00544 0.01301 -0.00551 2 2S 0.03388 0.08461 -0.07417 -0.02407 0.05877 3 2PX -0.14953 -0.00299 0.16814 0.03331 -0.06028 4 2PY 0.19801 0.12024 -0.27354 -0.27278 0.09250 5 2PZ 0.09518 0.17103 -0.39974 -0.45312 0.16934 6 3S -0.20374 -0.33354 0.49252 0.03518 0.20633 7 3PX 0.18129 0.26930 -0.16953 -0.05105 0.22601 8 3PY -0.57621 -0.15876 0.92164 0.36387 -0.17924 9 3PZ -0.17248 -0.52096 0.94974 1.02181 0.02886 10 4XX 0.01944 -0.00409 0.02496 0.00238 0.03807 11 4YY -0.00193 0.00182 0.03280 0.06531 -0.06349 12 4ZZ -0.02341 0.02530 -0.04621 -0.06042 0.03842 13 4XY 0.03010 0.02246 -0.03113 -0.02438 0.02984 14 4XZ -0.01410 -0.00299 -0.03119 -0.02125 -0.00547 15 4YZ 0.01997 -0.00779 -0.03269 0.07224 -0.05779 16 2 C 1S -0.01089 -0.01005 -0.00500 -0.01324 -0.01843 17 2S 0.01471 0.19195 0.28798 0.23226 0.18729 18 2PX 0.15476 0.19287 0.23792 -0.17555 0.03068 19 2PY -0.11081 0.01621 0.00572 0.01930 -0.05688 20 2PZ 0.47793 0.23886 0.40307 -0.10670 0.09321 21 3S -0.36494 -0.37038 -0.69226 -0.25306 -0.58511 22 3PX -0.58382 -0.55351 -0.50507 0.41607 0.06952 23 3PY 0.06787 0.23305 -0.03239 -0.12917 0.20323 24 3PZ -0.69872 -0.41233 -0.97228 0.03795 -0.11079 25 4XX 0.05875 0.00722 0.08108 -0.03537 -0.00414 26 4YY 0.02506 -0.00527 0.04092 -0.02912 0.02754 27 4ZZ -0.07826 -0.00327 -0.07747 0.05491 -0.05428 28 4XY -0.06182 0.04436 0.02805 -0.01175 0.02075 29 4XZ -0.02071 -0.01869 -0.00006 -0.04801 0.08798 30 4YZ -0.04773 0.01501 0.00104 -0.04729 -0.02695 31 3 O 1S 0.00805 -0.00713 -0.00326 0.00228 -0.00246 32 2S -0.24131 -0.00298 0.01303 0.24461 0.08551 33 2PX -0.10233 0.02216 0.03544 -0.10763 0.16952 34 2PY 0.02269 -0.12148 -0.05974 -0.10180 -0.17885 35 2PZ -0.14278 0.05492 0.00728 -0.19946 -0.31803 36 3S 0.29632 0.22430 0.13140 -0.50322 -0.03861 37 3PX 0.14845 0.00332 0.10627 0.12858 -0.25296 38 3PY -0.11255 0.29163 0.04111 0.13354 0.21320 39 3PZ 0.14803 0.17888 0.04312 0.24116 0.31812 40 4XX -0.09942 -0.01686 0.02926 0.06494 0.03817 41 4YY -0.06830 0.01085 -0.02272 0.08351 0.00180 42 4ZZ -0.00111 0.00198 0.00562 0.09535 0.05220 43 4XY 0.01986 0.01426 0.00981 -0.01678 0.01724 44 4XZ 0.02066 0.02229 -0.04112 0.02301 0.00159 45 4YZ 0.00676 0.01598 0.03401 0.00586 0.03408 46 4 C 1S -0.03190 0.00832 0.00886 0.00460 0.02242 47 2S 0.07829 0.01539 0.04776 0.20159 -0.05271 48 2PX 0.00080 -0.06658 0.06184 0.03519 -0.04696 49 2PY -0.21371 0.42764 -0.10351 0.20265 0.19661 50 2PZ 0.11406 0.48201 -0.27774 0.37335 0.01202 51 3S -0.27732 0.19373 -0.21746 -0.61953 -0.14441 52 3PX -0.15564 0.21303 0.04618 -0.17532 -0.20219 53 3PY 0.51786 -0.86535 0.27594 -0.31265 -0.10558 54 3PZ 0.01304 -1.11956 0.76918 -0.74028 0.15634 55 4XX 0.01783 -0.00948 -0.02309 0.00182 0.00035 56 4YY 0.01500 0.09005 -0.04244 0.05534 0.02894 57 4ZZ -0.06453 -0.06074 0.07024 -0.04389 -0.01350 58 4XY 0.00946 -0.02125 0.01380 -0.00386 -0.07751 59 4XZ -0.04392 0.00575 0.03348 -0.04922 -0.02612 60 4YZ 0.03211 0.03734 -0.01631 0.05561 0.04725 61 5 C 1S -0.01416 0.01655 0.00680 0.00252 0.02070 62 2S -0.06227 -0.07706 0.08721 0.05546 -0.03469 63 2PX 0.06026 -0.15630 0.33588 -0.01332 -0.07561 64 2PY 0.00941 0.00131 -0.03759 0.07233 0.12608 65 2PZ -0.18648 -0.00359 0.42150 0.17821 0.17236 66 3S 0.15630 0.22709 -0.43587 0.08887 -0.16971 67 3PX 0.33849 0.39896 -1.05500 -0.02293 -0.14942 68 3PY -0.14011 0.30273 -0.07840 -0.30571 -0.90865 69 3PZ 0.28836 0.02271 -1.00376 -0.12347 -0.22121 70 4XX -0.05789 0.02248 -0.03677 -0.01847 0.04578 71 4YY 0.03981 -0.02647 -0.01107 0.00045 -0.04287 72 4ZZ 0.00196 0.00834 0.05594 0.03139 0.00361 73 4XY -0.01730 0.00051 0.02551 0.00310 -0.02415 74 4XZ -0.03217 -0.01519 0.02630 -0.05417 0.02866 75 4YZ -0.00548 -0.01751 0.01703 0.00689 0.00120 76 6 C 1S -0.02384 -0.00196 0.00300 -0.00351 -0.00897 77 2S 0.02235 0.17803 0.05601 0.03812 -0.02442 78 2PX 0.11168 0.17016 -0.02514 -0.11947 -0.26279 79 2PY -0.01659 0.27556 0.08903 -0.21390 -0.23934 80 2PZ 0.18895 -0.63890 -0.15686 0.21908 0.38954 81 3S 0.07902 -0.44085 -0.11863 0.09391 0.51853 82 3PX -0.16472 -0.70232 0.34967 0.32936 1.07250 83 3PY 0.35907 -0.97211 -0.55282 0.32348 0.30908 84 3PZ -0.30350 1.40560 0.31693 -0.59552 -1.00092 85 4XX 0.00151 -0.01009 0.00070 -0.00673 0.00316 86 4YY -0.00835 -0.03677 -0.00770 0.03633 0.00672 87 4ZZ -0.00921 0.06144 0.01511 -0.02947 -0.01835 88 4XY -0.06009 -0.03076 -0.00536 0.01340 -0.00529 89 4XZ 0.02246 0.01429 0.03600 0.00109 0.02426 90 4YZ 0.02505 0.00977 -0.01829 0.00668 0.02618 91 7 H 1S -0.35280 -0.06904 0.01743 0.12141 -0.03170 92 2S 0.07364 1.26964 0.29921 -0.51346 -0.71178 93 8 H 1S -0.17446 0.35107 0.11810 -0.13382 -0.07015 94 2S 0.13377 -0.94462 -0.26283 0.40872 0.50808 95 9 H 1S -0.14792 0.12338 0.33877 0.11857 0.14121 96 2S 0.08910 -0.06679 -0.73757 -0.29443 -0.19917 97 10 H 1S -0.36456 0.14088 0.00638 -0.10126 0.30845 98 2S -0.00577 -0.32157 0.93097 0.18302 -0.19452 99 11 H 1S -0.44480 -0.23358 0.37244 -0.25180 0.04159 100 2S 0.38767 0.93556 -0.74281 0.90618 -0.00451 101 12 H 1S -0.03989 0.36336 -0.07173 0.33709 0.56045 102 2S 0.26753 -1.16713 0.56392 -0.55476 -0.45572 103 13 H 1S -0.50175 -0.10551 -0.49030 0.09395 -0.24358 104 2S 0.87789 0.48573 1.21648 -0.22201 0.46469 105 14 Cl 1S 0.00157 -0.00028 0.00011 -0.00315 0.00137 106 2S 0.01071 0.00347 0.01023 -0.00934 -0.00133 107 2PX 0.02376 0.01251 0.02956 -0.01662 -0.00089 108 2PY 0.01247 -0.00581 -0.00584 0.00198 -0.00871 109 2PZ 0.00298 -0.00448 -0.00924 0.00434 -0.02628 110 3S 0.06671 0.00359 0.02735 -0.10208 0.02674 111 3PX -0.10657 -0.06498 -0.12652 0.07163 0.01464 112 3PY -0.04528 0.01953 0.02285 -0.00617 0.03394 113 3PZ -0.00767 0.01781 0.04101 -0.01531 0.10994 114 4S -0.46075 -0.25080 -0.34935 0.43203 0.04815 115 4PX -0.17944 -0.10347 -0.09432 0.16406 0.05459 116 4PY 0.01922 -0.03707 -0.02047 0.02671 -0.06127 117 4PZ -0.03343 -0.05471 -0.04705 0.09181 -0.11639 118 5XX 0.05988 -0.01189 0.14880 -0.22105 0.14091 119 5YY -0.15782 -0.15287 -0.19359 -0.08651 0.14196 120 5ZZ 0.11612 0.16131 0.06402 0.28271 -0.26594 121 5XY 0.25472 -0.11496 -0.08262 0.16257 -0.06478 122 5XZ 0.11849 -0.01581 -0.02126 -0.01775 -0.13873 123 5YZ -0.00126 0.03567 -0.05886 -0.21310 0.20344 124 15 H 1S -0.20624 0.15501 -0.23353 -0.21473 0.12854 125 2S -0.00009 -0.28040 0.62115 0.90172 -0.20248 126 16 H 1S -0.13255 -0.01392 0.08375 0.47377 -0.30647 127 2S 0.42347 0.39784 -0.91142 -0.90927 0.47162 71 72 73 74 75 V V V V V Eigenvalues -- 0.87189 0.87704 0.90319 0.91134 0.93052 1 1 C 1S -0.01229 -0.02200 -0.02036 -0.00190 -0.00675 2 2S 0.02093 0.16436 0.19946 0.35411 -0.00722 3 2PX -0.02519 -0.00049 -0.19397 0.15315 -0.10702 4 2PY -0.03680 -0.06949 0.27084 0.05011 0.04818 5 2PZ -0.16291 -0.49398 0.03128 -0.12021 0.05273 6 3S 0.31852 -0.24003 -0.57206 -0.96400 -0.10746 7 3PX 0.11251 0.03942 0.39230 -0.72525 0.27366 8 3PY 0.14191 -0.10289 -0.34402 -0.03515 -0.32539 9 3PZ 0.31806 0.99810 -0.09710 0.13580 0.04619 10 4XX 0.02308 0.05518 0.03634 0.03709 -0.01718 11 4YY -0.02493 0.03120 -0.03307 0.02127 -0.07213 12 4ZZ -0.00387 -0.08094 0.00397 -0.01044 0.06842 13 4XY 0.01160 0.01360 0.05682 -0.00302 0.01172 14 4XZ 0.01105 -0.05854 0.01772 0.03663 -0.08327 15 4YZ -0.03967 0.07128 -0.00869 -0.02215 -0.00504 16 2 C 1S -0.00223 0.01085 0.00420 -0.00041 0.00484 17 2S 0.22152 -0.36562 -0.30656 -0.34976 -0.20442 18 2PX -0.21896 0.05149 0.08838 0.05150 -0.02838 19 2PY 0.00118 -0.07567 -0.09231 0.06576 -0.09099 20 2PZ 0.05640 -0.14697 -0.07883 -0.19222 -0.22774 21 3S -0.54804 0.35112 0.73914 0.86512 0.41372 22 3PX 0.59561 -0.44797 -0.41264 0.24448 0.03959 23 3PY -0.14699 0.05695 0.18184 -0.39476 0.13655 24 3PZ -0.17263 0.29532 0.15750 0.41751 0.46024 25 4XX 0.02411 -0.03144 -0.05864 0.01606 -0.03277 26 4YY 0.03697 -0.05524 -0.01179 -0.02655 0.03289 27 4ZZ -0.03246 0.02924 0.03757 -0.00023 -0.00701 28 4XY 0.00891 -0.01612 0.00938 -0.03381 -0.02895 29 4XZ 0.04411 0.00974 -0.00945 0.00074 0.06464 30 4YZ -0.00908 -0.04150 -0.00063 -0.01848 0.02594 31 3 O 1S -0.00466 -0.00844 0.00449 0.00181 0.00941 32 2S 0.17287 -0.01467 0.01239 -0.07170 -0.08655 33 2PX -0.09066 0.12368 0.03203 0.03039 0.09630 34 2PY -0.05275 -0.03960 -0.03531 0.07441 0.22084 35 2PZ -0.15510 -0.09864 0.13513 0.04448 -0.10098 36 3S -0.20034 0.03576 -0.18885 -0.13849 0.00102 37 3PX 0.24645 -0.20855 -0.06538 -0.01001 -0.20998 38 3PY 0.05772 0.13830 0.04711 -0.14154 -0.37368 39 3PZ 0.11843 0.04420 -0.16629 -0.17149 0.03821 40 4XX 0.07751 -0.03202 -0.01128 -0.03973 -0.02719 41 4YY 0.02733 -0.00622 0.03511 -0.04044 -0.02530 42 4ZZ 0.05343 -0.00633 -0.00320 -0.00219 -0.01027 43 4XY -0.00136 0.01346 0.02914 0.03425 -0.00686 44 4XZ -0.01231 0.00712 -0.01830 0.00071 0.00259 45 4YZ 0.01479 0.00010 -0.01361 -0.00011 0.01701 46 4 C 1S 0.00984 0.01928 0.01711 0.00700 -0.00259 47 2S -0.10353 -0.21886 -0.47444 -0.53860 -0.04848 48 2PX -0.01619 0.01362 -0.01872 -0.17962 -0.01043 49 2PY 0.02737 -0.04849 0.22742 0.18462 -0.16851 50 2PZ -0.18744 -0.13774 -0.11047 -0.01936 0.02090 51 3S -0.07852 0.11866 0.97776 1.39198 -0.01983 52 3PX 0.14298 -0.42543 -0.23703 0.44002 -0.09888 53 3PY -0.42708 0.15635 -0.39791 -0.33698 0.60446 54 3PZ 0.42582 0.31214 0.25388 -0.07495 -0.15470 55 4XX -0.06178 0.00535 -0.04988 -0.03623 0.03789 56 4YY -0.02024 0.00537 0.00419 -0.02435 -0.00812 57 4ZZ 0.04954 -0.00954 0.01031 0.00248 -0.02348 58 4XY -0.03429 -0.03167 -0.02843 -0.02367 0.01182 59 4XZ -0.01514 -0.02292 0.01240 -0.01838 -0.00309 60 4YZ -0.06109 0.05588 0.04267 0.00193 0.07393 61 5 C 1S -0.00334 -0.01538 -0.00029 -0.01272 -0.00571 62 2S 0.02531 0.15484 -0.10209 0.26518 0.12861 63 2PX -0.30609 -0.00861 0.10774 0.03038 0.17212 64 2PY 0.05890 0.11196 0.05550 -0.06799 0.02409 65 2PZ -0.49576 -0.22194 0.16686 -0.06840 0.09630 66 3S -0.03016 -0.25098 0.08652 -0.67085 -0.64184 67 3PX 0.17847 0.01875 0.08885 -0.07440 -0.20183 68 3PY -0.34904 -0.56869 -0.45192 0.34708 -0.14031 69 3PZ 0.87063 0.35394 -0.37938 0.15434 -0.04090 70 4XX 0.12234 -0.01587 -0.04299 0.00465 -0.06536 71 4YY 0.01036 0.03466 -0.03255 0.02174 0.00130 72 4ZZ -0.12896 -0.01286 0.05648 -0.01012 0.06394 73 4XY 0.00427 -0.01894 0.01016 -0.00311 -0.03198 74 4XZ 0.08297 -0.00067 -0.03292 0.00104 0.00585 75 4YZ -0.00008 0.00203 0.03779 0.01714 -0.05846 76 6 C 1S -0.00123 -0.00412 -0.01447 0.00790 0.01392 77 2S -0.09594 -0.05540 0.26731 -0.10246 -0.73360 78 2PX -0.13444 0.12413 0.15537 -0.00990 -0.15138 79 2PY 0.09559 0.17026 0.25604 -0.12335 -0.22738 80 2PZ -0.14090 -0.31350 0.18001 0.12239 -0.18158 81 3S 0.17245 0.26195 -0.56481 0.56892 1.60829 82 3PX 0.58325 0.10617 -0.13554 -0.33733 0.52534 83 3PY -0.09188 -0.14592 -0.72099 0.32173 0.64160 84 3PZ 0.16734 0.29316 -0.34805 -0.36919 0.00813 85 4XX -0.00294 -0.02310 0.04239 0.04582 -0.11389 86 4YY -0.03386 -0.03557 0.03140 0.00086 -0.08189 87 4ZZ 0.01857 0.05620 -0.03731 -0.03485 0.10239 88 4XY 0.01765 -0.06077 -0.06139 0.01012 -0.00048 89 4XZ 0.00979 0.07442 -0.00201 -0.01846 0.02802 90 4YZ 0.05316 0.06866 -0.03767 -0.00420 0.00805 91 7 H 1S -0.15832 -0.49182 -0.15348 0.13211 0.01430 92 2S 0.05449 0.64089 0.51459 -0.36702 -0.70078 93 8 H 1S 0.04699 0.21173 -0.30322 -0.07429 0.64998 94 2S -0.38206 -0.63878 0.70553 0.29407 -1.11533 95 9 H 1S -0.46264 -0.14744 0.17931 -0.16851 0.17066 96 2S 1.16663 0.40200 -0.54589 0.34660 -0.15453 97 10 H 1S 0.49668 -0.09463 -0.22535 -0.08943 -0.24608 98 2S -0.93001 0.02689 0.22295 0.22208 0.47736 99 11 H 1S 0.17849 0.05271 0.28514 0.17711 -0.09921 100 2S -0.61995 -0.18505 -0.56165 -0.44452 0.30861 101 12 H 1S -0.08199 0.30674 0.31102 0.19191 0.05297 102 2S -0.02981 -0.11076 -0.63201 -0.72491 0.18269 103 13 H 1S -0.22040 0.18647 0.21538 0.08656 0.04920 104 2S 0.44560 -0.56944 -0.49243 -0.54411 -0.41430 105 14 Cl 1S -0.00212 0.00179 0.00232 0.00332 -0.00150 106 2S -0.00571 0.00329 0.00059 0.00341 0.00031 107 2PX -0.00442 0.00276 0.00097 -0.00487 0.00727 108 2PY -0.01209 -0.00127 -0.01384 -0.00936 0.01365 109 2PZ -0.01347 0.01766 0.00454 0.01561 -0.01109 110 3S -0.07171 0.05731 0.06649 0.09110 -0.03576 111 3PX 0.03435 -0.02133 -0.02151 0.02476 -0.03192 112 3PY 0.05184 0.00437 0.05598 0.04226 -0.05943 113 3PZ 0.06197 -0.07976 -0.02532 -0.06675 0.04550 114 4S 0.43232 -0.29306 -0.33304 -0.14043 0.07779 115 4PX 0.23738 -0.15709 -0.18618 -0.07213 0.07454 116 4PY -0.04528 -0.01564 -0.09173 -0.02953 0.07257 117 4PZ 0.01349 0.02866 -0.04255 0.06199 -0.11458 118 5XX 0.03761 0.03545 -0.01370 0.14529 0.13557 119 5YY -0.22532 0.28975 -0.05969 -0.60532 -0.20432 120 5ZZ 0.18750 -0.32806 0.05926 0.47876 0.06055 121 5XY 0.09593 -0.02144 -0.01960 -0.00742 0.12744 122 5XZ -0.11656 0.04392 -0.06203 -0.03285 -0.32690 123 5YZ -0.36695 0.18082 -0.54581 0.45525 -0.24073 124 15 H 1S -0.06056 -0.45781 -0.16975 -0.16951 0.20125 125 2S 0.14348 1.20405 0.14819 0.35974 -0.10329 126 16 H 1S -0.11257 0.12197 -0.39845 -0.13832 -0.08060 127 2S 0.00927 -0.40471 0.77421 0.10562 0.30906 76 77 78 79 80 V V V V V Eigenvalues -- 0.94102 0.94213 0.94833 0.98458 1.02536 1 1 C 1S 0.01404 -0.02288 -0.00880 -0.01079 -0.03013 2 2S -0.74209 0.37897 -0.33794 -0.61564 -0.48143 3 2PX 0.02830 -0.11891 -0.00361 0.16491 -0.17096 4 2PY -0.30940 0.06592 -0.12403 -0.22824 -0.08352 5 2PZ 0.17620 -0.16445 -0.13407 0.05268 -0.10404 6 3S 1.62664 -1.12785 0.87517 1.22546 1.71595 7 3PX 0.08134 0.33357 0.06347 -0.16243 0.68824 8 3PY 0.43122 0.21591 0.15168 0.56084 0.32748 9 3PZ -0.23724 0.10383 0.41776 -0.33805 0.40165 10 4XX -0.10975 0.01361 -0.00247 -0.04227 -0.08124 11 4YY -0.01867 0.05881 -0.02479 -0.03781 0.01024 12 4ZZ 0.02605 -0.05851 -0.02754 -0.01659 -0.01487 13 4XY -0.02908 -0.00456 -0.01173 -0.07215 0.05506 14 4XZ -0.00668 0.01662 -0.01636 -0.00009 0.03922 15 4YZ 0.05561 -0.02708 0.03485 0.00892 -0.00651 16 2 C 1S -0.00453 -0.00262 -0.00216 -0.00045 -0.01703 17 2S 0.04216 -0.15095 -0.36314 -0.66660 -0.49900 18 2PX 0.05292 0.09002 0.04837 0.32371 0.34879 19 2PY -0.00254 -0.08021 -0.01932 -0.17604 0.17976 20 2PZ 0.18500 0.19196 -0.10742 -0.02217 -0.00868 21 3S -0.28676 0.56150 0.70332 0.87121 0.81394 22 3PX -0.02676 0.05912 0.00794 -0.44827 -1.55143 23 3PY -0.04676 0.28966 -0.27283 0.78804 -0.54103 24 3PZ -0.42759 -0.50156 0.18665 0.43071 0.02035 25 4XX 0.05039 0.03247 -0.00580 0.03062 -0.11131 26 4YY -0.01199 0.01452 -0.01329 -0.13221 -0.04363 27 4ZZ -0.03188 -0.03863 -0.00334 0.00459 0.03079 28 4XY -0.03581 0.00631 -0.05808 0.07468 0.02152 29 4XZ -0.02933 -0.04780 -0.00039 0.03253 -0.01772 30 4YZ 0.00277 -0.01718 -0.00474 0.05670 -0.08637 31 3 O 1S 0.00187 -0.00202 0.00078 -0.01051 -0.00832 32 2S -0.10983 -0.13117 -0.26319 -0.04071 0.06409 33 2PX 0.03831 -0.01599 0.00259 0.15612 -0.04125 34 2PY 0.06891 0.00258 0.18457 -0.20177 -0.24368 35 2PZ 0.07278 0.18885 0.03790 0.06681 -0.24366 36 3S -0.03395 0.14866 0.31981 0.34672 -0.06298 37 3PX -0.08857 0.03675 0.09203 -0.37961 0.31487 38 3PY -0.05906 -0.02235 -0.30930 0.44129 0.53411 39 3PZ -0.08293 -0.19478 -0.09586 -0.05632 0.43196 40 4XX -0.06200 -0.06027 -0.07797 -0.01515 0.04828 41 4YY -0.02028 -0.05299 -0.08036 -0.00083 0.01054 42 4ZZ -0.02094 -0.02252 -0.07347 -0.03694 0.02519 43 4XY 0.03697 0.00913 0.03477 0.00451 0.03342 44 4XZ -0.01033 0.01472 -0.00317 0.06415 -0.06345 45 4YZ 0.01274 0.00293 -0.00215 -0.01200 -0.06598 46 4 C 1S 0.00551 -0.01233 -0.02284 0.00475 -0.00460 47 2S -0.83616 -0.27798 -0.21604 0.33472 -0.00328 48 2PX -0.20195 -0.11363 -0.09862 0.07656 0.13243 49 2PY 0.32490 0.17488 -0.04113 -0.07821 -0.01319 50 2PZ -0.12771 0.04472 0.05376 0.03790 0.12630 51 3S 2.04399 0.94192 0.27894 -0.76383 -0.15873 52 3PX 0.19956 0.28144 0.31557 -0.50737 -0.05175 53 3PY -0.57124 -0.28681 0.00695 0.17557 -0.28633 54 3PZ 0.09923 -0.10864 -0.09537 0.08222 -0.25976 55 4XX -0.07062 -0.02059 -0.02532 0.08663 -0.05721 56 4YY -0.03981 0.01843 -0.03439 0.04329 0.01062 57 4ZZ 0.01410 -0.04289 -0.01021 -0.06237 0.02956 58 4XY -0.01977 -0.00811 -0.03789 -0.02653 -0.01318 59 4XZ -0.00321 0.00757 0.03034 -0.02573 0.01291 60 4YZ 0.03166 -0.01279 0.01094 -0.01811 -0.08697 61 5 C 1S -0.01982 -0.00613 0.01181 -0.00308 -0.01377 62 2S 0.09107 -0.21759 -1.10320 0.02959 -0.22668 63 2PX -0.01367 -0.25809 -0.44482 -0.03948 0.10416 64 2PY -0.00543 -0.01510 0.03339 0.03574 -0.07863 65 2PZ -0.17716 -0.02227 0.21814 -0.07121 -0.02399 66 3S -0.27822 0.38182 2.33709 0.11509 0.27383 67 3PX 0.26458 0.63845 0.71575 -0.01284 -0.03598 68 3PY 0.09668 0.18585 0.04092 -0.36245 0.12053 69 3PZ 0.47039 -0.12291 -0.31108 0.03565 -0.23690 70 4XX -0.01946 0.02941 -0.02809 0.04353 0.02994 71 4YY 0.00987 -0.07576 -0.13059 0.01599 -0.04739 72 4ZZ -0.00544 -0.00670 0.00685 -0.05426 -0.02702 73 4XY -0.01785 0.01410 -0.03020 0.00026 0.06643 74 4XZ -0.02327 -0.02899 0.07650 -0.01960 -0.01010 75 4YZ 0.02131 -0.00342 -0.00536 -0.00251 0.05593 76 6 C 1S -0.00813 0.01756 -0.01836 -0.00963 -0.00384 77 2S -0.09696 -0.72060 0.07562 -0.15678 -0.24801 78 2PX -0.02775 -0.26379 0.01979 -0.03822 0.07396 79 2PY -0.04126 -0.33991 0.07457 -0.13171 0.17919 80 2PZ 0.03069 -0.08221 0.05859 0.10437 -0.12373 81 3S -0.06966 1.60640 -0.55148 0.49014 -0.39990 82 3PX 0.00627 0.33780 0.17974 0.29967 0.08687 83 3PY 0.09801 0.36523 0.09713 0.24700 -0.97278 84 3PZ -0.11977 0.27578 -0.16457 -0.11031 0.61323 85 4XX -0.05476 -0.05077 -0.00660 -0.01818 -0.03782 86 4YY 0.01757 0.00067 -0.02868 0.01988 0.01400 87 4ZZ 0.00074 -0.03653 0.00937 -0.03618 -0.03912 88 4XY -0.00470 0.06808 0.01194 0.02643 -0.00274 89 4XZ -0.03150 -0.01559 0.03388 0.00905 -0.07874 90 4YZ -0.00137 -0.07569 0.01353 0.02884 -0.11720 91 7 H 1S 0.00464 0.60525 -0.31917 -0.02000 0.34840 92 2S -0.16745 -1.18702 0.15550 -0.38785 0.18714 93 8 H 1S -0.01362 0.18947 -0.10214 -0.14473 -0.12289 94 2S 0.08368 -0.63192 0.19467 0.09220 -0.14509 95 9 H 1S -0.16595 -0.01334 0.46400 -0.21798 -0.15408 96 2S 0.49086 -0.16820 -1.12828 0.27520 -0.10011 97 10 H 1S -0.27355 0.05229 0.50311 0.07174 -0.07991 98 2S -0.01680 -0.56238 -1.36728 -0.12624 -0.00465 99 11 H 1S 0.35711 -0.06436 -0.07061 -0.27295 -0.02697 100 2S -0.91269 -0.03396 0.02835 0.53376 0.18220 101 12 H 1S 0.32635 0.02551 -0.16420 0.06196 -0.15057 102 2S -1.03973 -0.50649 -0.09158 0.27842 0.00149 103 13 H 1S -0.16541 -0.11875 0.04877 0.12520 0.08640 104 2S 0.59563 0.37778 -0.38796 -0.64860 -0.40483 105 14 Cl 1S -0.00536 0.00198 -0.00062 -0.00637 -0.00385 106 2S 0.00742 0.00073 0.00289 0.01258 0.01369 107 2PX 0.02282 0.00077 0.00626 0.03971 0.04560 108 2PY 0.03055 -0.00255 0.01591 -0.00390 0.00441 109 2PZ -0.00935 0.01433 0.00850 0.01641 -0.01060 110 3S -0.11846 0.05300 -0.00601 -0.12512 -0.04674 111 3PX -0.09730 -0.01160 -0.03340 -0.18973 -0.24369 112 3PY -0.12991 0.00887 -0.06687 0.01790 -0.02532 113 3PZ 0.04099 -0.06165 -0.03860 -0.07961 0.03819 114 4S 0.10545 -0.18494 -0.07087 -0.11809 -0.72197 115 4PX 0.09996 -0.09861 -0.02872 0.05768 -0.30027 116 4PY 0.19877 -0.03360 0.13133 -0.15981 0.15437 117 4PZ -0.02709 0.11452 0.01892 0.01335 -0.30359 118 5XX 0.01472 0.00528 0.08585 0.35820 0.02989 119 5YY 0.10245 0.17297 -0.13138 -0.32091 0.03697 120 5ZZ -0.11809 -0.17703 0.03921 -0.05514 -0.11421 121 5XY 0.20424 0.00749 0.18501 -0.37363 0.35081 122 5XZ 0.10639 0.32906 0.00488 0.12320 -0.31248 123 5YZ -0.03766 -0.12283 0.06474 -0.22705 0.11996 124 15 H 1S 0.40001 -0.44840 -0.04256 0.03715 -0.04203 125 2S -0.90862 0.69699 0.18214 -0.59558 -0.03657 126 16 H 1S 0.46299 -0.23064 0.12026 0.12057 -0.22684 127 2S -0.88331 0.27096 -0.51106 -0.78379 -0.22205 81 82 83 84 85 V V V V V Eigenvalues -- 1.06863 1.13343 1.14230 1.19836 1.30331 1 1 C 1S -0.00992 -0.02520 0.00027 -0.01446 -0.03545 2 2S -0.41046 -0.57979 0.05101 -0.22506 -0.49530 3 2PX 0.20590 0.25474 0.09367 0.02942 -0.05635 4 2PY 0.07006 -0.13774 -0.07077 0.11732 0.07173 5 2PZ 0.05727 -0.11456 0.05006 0.07870 -0.09940 6 3S 0.36131 1.61838 0.35555 -0.14895 1.61652 7 3PX -1.10088 -0.42351 0.31659 0.43157 -0.84529 8 3PY -0.45453 0.79730 -0.16043 0.28984 -0.45254 9 3PZ -0.29007 0.92353 -0.80872 -0.50823 0.42537 10 4XX -0.00355 -0.01601 0.04836 -0.01238 -0.09648 11 4YY -0.01671 -0.10400 0.04208 0.01250 0.00962 12 4ZZ -0.03906 0.03702 -0.08112 -0.05254 0.01921 13 4XY -0.00357 0.08823 -0.06128 -0.03290 -0.08350 14 4XZ -0.04683 0.04012 -0.11695 0.05006 0.00333 15 4YZ 0.03008 0.00745 -0.04569 0.03530 -0.13864 16 2 C 1S -0.00748 -0.06300 -0.02018 -0.01602 0.04419 17 2S 0.15676 -0.30406 0.18674 -0.07368 0.62571 18 2PX -0.14516 -0.02991 0.23572 0.01798 0.04981 19 2PY -0.04410 -0.05604 -0.08389 -0.11700 0.09941 20 2PZ 0.04221 0.11472 -0.18996 0.20198 0.03476 21 3S -0.75886 1.23624 0.38718 0.38737 -1.77923 22 3PX -0.32066 -0.61302 -1.11539 -0.00526 -0.05209 23 3PY 0.05730 -0.44862 0.45000 0.99666 -1.23881 24 3PZ 0.18424 -0.76398 0.88687 -1.00969 -0.00741 25 4XX -0.03787 -0.18930 -0.07878 -0.02342 0.03342 26 4YY -0.00143 0.01983 0.12627 -0.08540 0.02816 27 4ZZ 0.00052 0.03518 -0.08828 0.07724 0.02378 28 4XY 0.01775 -0.02979 -0.01188 0.03113 0.12478 29 4XZ -0.02464 -0.03748 -0.04563 -0.07053 0.00496 30 4YZ 0.03296 -0.02362 0.02989 0.05526 0.16448 31 3 O 1S -0.00313 0.00219 -0.01656 -0.00960 0.02390 32 2S 0.12595 -0.35897 -0.36296 -0.15178 0.49163 33 2PX -0.27830 0.16865 0.09149 0.32677 0.10060 34 2PY -0.14648 -0.16114 0.21459 0.41531 0.11039 35 2PZ -0.14762 0.20637 0.13353 -0.54627 0.21453 36 3S -0.22147 0.32565 1.26485 0.58597 -1.04709 37 3PX 0.24294 0.06144 -0.03803 -0.54732 0.01369 38 3PY 0.38016 -0.01394 -0.23775 -0.71942 -0.15915 39 3PZ 0.25683 -0.40610 -0.30301 1.15529 -0.41036 40 4XX -0.00975 -0.10818 -0.11893 -0.01857 0.28015 41 4YY 0.09308 -0.14614 -0.11076 0.07529 0.18233 42 4ZZ 0.03717 -0.02316 -0.12454 -0.19685 -0.06224 43 4XY -0.03472 0.01691 -0.00349 0.05031 -0.10770 44 4XZ -0.07142 0.02461 -0.06118 0.00798 -0.05433 45 4YZ -0.02406 -0.05005 0.06951 -0.08240 -0.03120 46 4 C 1S -0.02717 0.01648 -0.02506 0.00409 0.05502 47 2S -0.57380 0.15360 -0.17153 0.04707 0.69513 48 2PX 0.03905 0.04009 -0.07804 -0.08546 -0.00768 49 2PY -0.03563 -0.15493 0.01126 0.04599 0.11355 50 2PZ 0.02285 -0.12532 -0.02705 0.05379 0.01754 51 3S 0.89776 -0.74717 0.88193 0.19314 -2.22867 52 3PX -0.32669 -0.15409 0.47932 0.64414 -0.69575 53 3PY -0.25381 0.45746 0.47771 0.27849 -0.56374 54 3PZ -0.18819 0.83639 0.58137 -0.67824 0.34513 55 4XX -0.08374 0.03779 -0.04039 0.02802 0.00367 56 4YY -0.05147 0.03814 0.09052 -0.03729 0.09785 57 4ZZ 0.02456 -0.03572 -0.08839 0.02778 -0.02076 58 4XY 0.04242 -0.05021 -0.01870 -0.00337 0.10859 59 4XZ 0.00901 -0.02258 0.08003 -0.01532 0.18784 60 4YZ 0.03921 0.00513 0.01686 -0.01592 0.12806 61 5 C 1S -0.03744 0.00849 -0.00709 -0.00223 -0.03021 62 2S -0.77555 0.13085 0.02791 -0.00858 -0.45812 63 2PX -0.04297 0.07998 0.02639 0.11397 0.09360 64 2PY -0.01392 0.00061 -0.00066 -0.02248 0.02516 65 2PZ -0.10156 0.01305 0.01864 0.04946 -0.03725 66 3S 1.92478 -0.72540 0.01218 -0.42231 1.23459 67 3PX 0.48926 -0.43701 -0.03885 -0.25937 -0.29168 68 3PY 0.16195 -0.71025 0.54212 0.67783 -1.33165 69 3PZ 0.52022 -0.35238 -0.91137 -0.36254 -0.02416 70 4XX -0.09161 0.04107 0.14542 0.01833 0.00397 71 4YY -0.05866 0.00432 -0.08896 0.00350 -0.06034 72 4ZZ 0.02082 -0.02495 -0.05742 -0.04675 -0.00527 73 4XY 0.00920 -0.00688 -0.05775 0.00389 -0.07129 74 4XZ -0.00910 0.03313 -0.12898 0.03653 -0.07009 75 4YZ 0.00737 -0.02406 -0.00407 0.01726 -0.16744 76 6 C 1S -0.01777 0.00192 0.00639 0.01055 -0.06614 77 2S -0.58969 -0.11559 0.24680 -0.04128 -0.91624 78 2PX 0.08769 -0.06005 0.06067 0.07573 0.05689 79 2PY -0.07400 -0.04127 -0.00654 0.11513 0.13748 80 2PZ 0.03656 0.02023 -0.06758 -0.08018 0.05292 81 3S 1.32223 0.49170 -0.62372 -0.45141 2.47000 82 3PX -0.79816 0.79987 -0.09170 -0.12639 0.16944 83 3PY 0.70406 -0.39466 -0.03035 -0.29886 -0.28983 84 3PZ -0.15170 -0.45880 1.08323 0.74322 -0.18236 85 4XX -0.03858 0.01145 -0.01387 0.00734 -0.06413 86 4YY -0.04821 -0.05203 0.13630 0.02111 -0.07527 87 4ZZ -0.00314 0.03910 -0.08927 -0.03126 0.00644 88 4XY -0.01689 -0.04200 0.12061 0.04925 0.09181 89 4XZ 0.03849 -0.03933 0.09462 -0.02494 -0.01270 90 4YZ -0.03490 -0.00118 0.03386 -0.00700 0.10449 91 7 H 1S -0.08776 -0.04702 0.16962 0.16216 -0.26720 92 2S -0.33909 -0.13316 0.14270 0.18959 -0.16275 93 8 H 1S 0.02289 0.13786 -0.31696 -0.07625 -0.27210 94 2S -0.25036 -0.03446 -0.09698 -0.23870 -0.31030 95 9 H 1S 0.01147 -0.06186 -0.33575 -0.10089 -0.17957 96 2S -0.25242 0.06932 -0.15277 -0.04269 -0.15254 97 10 H 1S -0.29977 0.15862 0.09141 0.08814 -0.12467 98 2S -0.47640 0.20563 -0.00755 0.18802 -0.05841 99 11 H 1S 0.03145 -0.09330 -0.28941 0.14846 0.14867 100 2S -0.25735 -0.17973 -0.15471 0.29504 0.14958 101 12 H 1S -0.12023 0.18491 0.09830 -0.01421 0.26144 102 2S -0.25140 0.43729 -0.02932 -0.09797 0.06690 103 13 H 1S -0.12019 -0.05603 -0.27126 0.09639 0.13018 104 2S 0.20448 0.16584 -0.19149 0.51689 0.20477 105 14 Cl 1S 0.00816 0.01946 0.00983 0.00530 0.00407 106 2S 0.00597 0.01599 0.00635 0.00321 -0.00889 107 2PX -0.02052 -0.03595 -0.01448 -0.00676 -0.02097 108 2PY -0.03423 -0.00262 0.01091 0.01638 -0.01074 109 2PZ -0.00974 0.00166 -0.00388 -0.00951 -0.00206 110 3S 0.22231 0.55095 0.27430 0.14863 0.08050 111 3PX 0.10876 0.17441 0.05864 0.03466 0.10535 112 3PY 0.16527 0.01142 -0.04621 -0.06927 0.04125 113 3PZ 0.04768 -0.01302 0.02897 0.03273 0.00722 114 4S -0.42786 -1.43239 -0.84764 -0.39108 0.10236 115 4PX -0.30244 -1.03809 -0.49853 -0.29593 0.04580 116 4PY -0.36717 0.02997 -0.00841 -0.04346 0.10636 117 4PZ -0.12925 -0.04899 -0.37633 0.06601 0.07591 118 5XX -0.18272 -0.62680 -0.07101 -0.20367 0.05629 119 5YY 0.10104 0.24043 0.14984 0.04615 -0.07198 120 5ZZ 0.12200 0.43412 -0.06025 0.16606 0.02510 121 5XY -0.52463 0.07346 -0.08369 -0.14728 0.19768 122 5XZ -0.19982 0.02185 -0.50693 0.18370 0.07549 123 5YZ 0.06861 0.00814 -0.04835 -0.06286 0.12228 124 15 H 1S -0.11072 0.12985 -0.23804 -0.16751 -0.16307 125 2S -0.23137 -0.08355 -0.05950 -0.19796 -0.06115 126 16 H 1S -0.01782 -0.32964 0.21634 -0.02621 -0.21550 127 2S -0.19943 -0.66431 -0.02422 0.02162 -0.17423 86 87 88 89 90 V V V V V Eigenvalues -- 1.31511 1.38673 1.39587 1.42963 1.50974 1 1 C 1S -0.02294 -0.00393 0.05719 0.04000 0.04235 2 2S -0.19122 0.00312 1.01722 0.48732 0.24190 3 2PX -0.00640 -0.01663 0.09525 0.11694 -0.06061 4 2PY -0.16965 0.08562 -0.26938 -0.07883 0.11145 5 2PZ -0.09891 0.01058 -0.04271 -0.02627 0.08739 6 3S 1.18086 -0.06613 -2.01489 -1.55430 -1.89892 7 3PX 0.69985 0.59148 -0.45084 0.34105 -0.31533 8 3PY 0.87569 0.20708 0.51361 0.79044 -0.17239 9 3PZ 1.04210 -0.41490 0.50232 0.37997 -0.86182 10 4XX -0.02142 -0.08649 -0.02570 0.11286 0.03290 11 4YY -0.03933 0.10366 0.14838 -0.14109 -0.04022 12 4ZZ 0.03045 -0.00555 0.00690 0.08241 0.03617 13 4XY 0.12273 -0.22161 -0.03518 0.07796 0.13511 14 4XZ 0.17552 0.09585 0.15619 -0.15144 -0.00610 15 4YZ 0.08118 -0.13344 -0.04643 0.00097 0.16463 16 2 C 1S 0.01649 -0.05887 0.05200 -0.01253 -0.02925 17 2S -0.07620 -0.77550 0.89775 -0.33590 -0.19998 18 2PX 0.22386 0.01454 0.24800 0.19374 0.26425 19 2PY -0.12339 0.03124 0.07141 0.03690 -0.00249 20 2PZ 0.07618 0.02998 0.03529 0.14205 -0.00460 21 3S 0.93383 2.20529 -1.93894 1.32232 1.63066 22 3PX -0.45500 -0.20734 -0.85235 0.08081 -0.50620 23 3PY -0.54448 0.21147 0.61527 0.28376 -0.05611 24 3PZ -1.20962 0.14160 -0.28843 -1.20828 0.01841 25 4XX -0.00441 -0.03046 0.11308 -0.24306 -0.09842 26 4YY 0.01204 -0.08772 -0.08449 0.20950 0.08559 27 4ZZ 0.07209 0.01572 0.05436 0.02117 -0.00790 28 4XY -0.19665 0.10477 0.06406 0.01112 -0.12185 29 4XZ -0.13332 -0.08189 -0.13692 0.29511 0.04993 30 4YZ -0.06907 0.15267 -0.01575 0.02781 -0.08636 31 3 O 1S -0.00214 0.01223 -0.00528 0.03709 0.04553 32 2S 0.07301 0.01493 -0.05658 0.39218 0.67750 33 2PX -0.49265 -0.07778 0.18226 0.03400 0.12302 34 2PY 0.31030 -0.06529 -0.11393 -0.01711 0.11930 35 2PZ -0.01222 -0.04619 0.00175 -0.12511 0.09203 36 3S -0.11853 -0.46720 0.27897 -1.67282 -1.83640 37 3PX 1.60558 0.08403 -0.77487 -0.19562 -0.30715 38 3PY -1.07913 0.07851 0.52973 -0.16506 -0.34172 39 3PZ -0.02322 0.03436 0.04987 0.20521 -0.41776 40 4XX -0.11420 -0.05033 -0.04350 0.23646 0.15938 41 4YY 0.14483 -0.00075 0.03120 -0.04830 0.06834 42 4ZZ 0.00476 0.09744 -0.03816 0.17380 0.31355 43 4XY -0.00252 -0.22948 0.04112 -0.21704 -0.17284 44 4XZ -0.01078 0.07002 0.09444 -0.15226 0.19640 45 4YZ 0.05608 -0.17223 -0.00324 -0.05042 0.19294 46 4 C 1S -0.00093 -0.02169 -0.04249 -0.06262 -0.02399 47 2S 0.02138 -0.37533 -0.74614 -0.93823 -0.15941 48 2PX 0.14954 -0.01550 0.00533 0.06001 -0.09291 49 2PY -0.08601 0.09681 -0.27378 -0.06123 0.21659 50 2PZ -0.05675 -0.02283 -0.08735 0.02549 -0.01454 51 3S -1.06734 1.26556 1.40403 2.71660 1.69470 52 3PX 0.58018 0.19943 -0.78679 0.00732 0.11698 53 3PY 0.70201 0.13537 0.50778 0.44092 -0.11028 54 3PZ 0.97326 -0.32232 0.63954 -0.06263 -0.08931 55 4XX -0.16199 0.16344 0.06739 -0.05274 0.15149 56 4YY 0.15089 -0.21904 -0.09484 -0.00868 -0.14991 57 4ZZ -0.05314 0.00213 -0.04161 -0.02124 0.01349 58 4XY 0.06180 0.24948 -0.03562 0.08875 0.02119 59 4XZ 0.00529 -0.12329 -0.09359 0.19208 -0.22195 60 4YZ 0.13292 0.21404 0.04593 0.09796 0.06676 61 5 C 1S 0.02920 0.02713 -0.06154 0.01036 0.05790 62 2S 0.30688 0.31931 -1.04659 0.02641 0.44173 63 2PX 0.16675 -0.09779 0.27387 0.20488 0.12075 64 2PY 0.02295 0.07136 -0.00733 0.02381 -0.04431 65 2PZ 0.10537 0.01804 0.02044 0.02349 0.05357 66 3S -1.59856 -0.85356 2.18238 -0.89368 -2.49619 67 3PX -0.62014 0.23277 -0.73691 -0.23950 -0.02440 68 3PY -0.73018 0.53206 0.15538 0.52241 -0.10740 69 3PZ -1.01221 0.08007 -0.42344 -0.56229 -0.83350 70 4XX 0.11439 -0.12198 -0.12422 0.12531 -0.10078 71 4YY -0.01791 0.16391 0.04557 -0.15457 0.11211 72 4ZZ -0.05531 -0.00419 -0.06020 0.04033 0.03422 73 4XY -0.06739 -0.13128 -0.02985 -0.09858 0.06543 74 4XZ -0.01284 0.09436 0.13478 -0.11596 0.18468 75 4YZ -0.11597 -0.23672 -0.05229 -0.05342 0.05589 76 6 C 1S 0.00109 0.03004 -0.00217 0.01527 -0.08336 77 2S 0.00962 0.49110 -0.03290 0.24838 -1.22975 78 2PX -0.01888 -0.04011 -0.04951 -0.00219 0.09874 79 2PY 0.00420 -0.00590 0.02395 -0.02653 0.12200 80 2PZ 0.00215 -0.00163 0.00091 0.02786 -0.03756 81 3S -0.03540 -1.32655 0.07909 -0.49491 3.85291 82 3PX 1.27475 0.15380 -0.48997 0.17183 -0.53735 83 3PY -0.87804 0.05179 0.30563 -0.02999 -0.84924 84 3PZ -0.15449 0.21650 0.03779 -0.04247 0.47976 85 4XX 0.04883 0.04539 0.06875 -0.04436 0.01195 86 4YY -0.06444 0.00203 -0.09350 0.11209 -0.04905 87 4ZZ 0.01322 0.02528 0.01648 -0.01522 -0.05522 88 4XY 0.01579 0.20907 0.01181 0.11080 -0.11065 89 4XZ -0.14452 -0.12839 -0.13961 0.16567 -0.08045 90 4YZ 0.06277 0.20337 0.04947 0.01693 -0.09659 91 7 H 1S 0.01797 0.07588 0.00975 -0.01507 -0.15310 92 2S -0.00420 0.09882 -0.00719 -0.02114 0.00059 93 8 H 1S 0.02142 0.03500 0.00416 0.02378 -0.43865 94 2S 0.03394 0.14565 -0.01201 0.13375 -0.50793 95 9 H 1S -0.07542 0.16426 -0.30810 -0.10254 0.08773 96 2S -0.12520 0.11965 -0.50933 -0.18706 -0.15051 97 10 H 1S 0.25452 0.12148 -0.07015 0.07698 0.33875 98 2S 0.40961 -0.01427 0.14174 0.32224 0.42707 99 11 H 1S -0.09994 0.03234 -0.27725 -0.27870 -0.11043 100 2S -0.13566 -0.07351 -0.41371 -0.31000 -0.14028 101 12 H 1S 0.22559 -0.03466 0.00792 -0.20647 -0.12857 102 2S 0.36036 -0.18676 0.22000 -0.21151 -0.38093 103 13 H 1S 0.18234 -0.30763 0.28314 0.15161 -0.18397 104 2S 0.23219 -0.30660 0.41939 0.28881 -0.13291 105 14 Cl 1S -0.01301 -0.00065 -0.00001 -0.00486 0.00311 106 2S 0.00200 0.01797 -0.00231 -0.00027 0.01461 107 2PX 0.05025 0.02334 -0.00008 0.02332 0.01397 108 2PY -0.00644 -0.00128 0.00511 0.00127 -0.00002 109 2PZ -0.00435 0.00516 -0.00090 -0.00752 0.00701 110 3S -0.32838 0.03633 -0.01231 -0.11849 0.13137 111 3PX -0.28061 -0.11371 -0.00115 -0.13404 -0.07365 112 3PY 0.04479 -0.00099 -0.03032 -0.01104 0.00446 113 3PZ 0.01330 -0.01708 0.00728 0.00379 -0.03327 114 4S 0.05447 -0.50097 -0.08769 -0.07227 -0.69939 115 4PX 0.14016 -0.27997 -0.01285 -0.03804 -0.40633 116 4PY -0.03366 0.00984 -0.01280 0.02321 -0.01828 117 4PZ 0.00782 -0.15251 -0.03000 0.17441 -0.09985 118 5XX 0.04171 -0.10535 0.03798 -0.09155 -0.11559 119 5YY -0.00056 0.10791 -0.00869 -0.02845 0.07183 120 5ZZ -0.09816 -0.00376 -0.01511 0.07565 0.03287 121 5XY -0.12515 0.04826 0.02048 0.02847 -0.04152 122 5XZ 0.06022 -0.14978 -0.03455 0.31449 -0.05942 123 5YZ 0.03319 -0.01067 -0.06901 -0.02502 0.00433 124 15 H 1S 0.12676 -0.13577 0.30145 0.24224 0.00600 125 2S 0.16014 -0.11066 0.49727 0.24242 -0.21674 126 16 H 1S -0.22913 -0.03717 0.05938 0.09944 0.26670 127 2S -0.36855 0.12686 -0.15511 -0.07802 0.41483 91 92 93 94 95 V V V V V Eigenvalues -- 1.60873 1.63343 1.70796 1.72254 1.75013 1 1 C 1S -0.06503 0.03470 -0.06243 0.00832 0.03619 2 2S -0.74656 0.22611 -0.49082 0.11439 0.33412 3 2PX 0.00733 0.04770 0.09556 -0.13986 -0.08066 4 2PY -0.03019 0.14228 0.00515 -0.05263 0.01734 5 2PZ 0.00096 0.05457 0.01130 -0.02845 -0.00392 6 3S 3.21238 -1.65168 2.25384 -0.60754 -1.81051 7 3PX 0.70691 0.42975 -0.15266 0.33994 -0.41962 8 3PY -0.21942 0.12412 -0.08989 0.45720 0.11857 9 3PZ -0.00825 -0.76768 0.69779 0.50525 0.23326 10 4XX 0.08776 -0.05198 -0.11573 0.24551 -0.01724 11 4YY -0.09891 0.16429 0.10410 -0.26629 0.08198 12 4ZZ -0.01474 -0.09532 -0.02644 0.02624 -0.04440 13 4XY 0.02761 0.03463 0.11558 -0.35325 -0.17489 14 4XZ -0.11480 0.29804 -0.04599 -0.02439 0.01873 15 4YZ 0.05961 0.12998 0.13716 -0.12344 -0.14023 16 2 C 1S 0.04436 -0.04877 0.02696 -0.06435 0.02208 17 2S 0.57406 -0.58291 0.23773 -0.53062 0.41951 18 2PX -0.03444 -0.01915 -0.07603 0.17048 0.05224 19 2PY -0.01192 -0.00298 -0.01130 0.09377 0.11537 20 2PZ -0.10298 -0.03755 0.05746 0.02361 0.03136 21 3S -2.03715 1.77343 -1.29823 2.41759 -1.42259 22 3PX 0.01218 0.24176 -0.14915 -0.43796 -0.51639 23 3PY -0.15554 1.08584 -0.58321 -0.75240 0.63270 24 3PZ 0.44604 0.22600 -0.06767 -0.95388 -0.40112 25 4XX -0.12756 0.00873 0.12645 0.09392 0.05064 26 4YY 0.17463 0.05427 -0.13421 -0.07131 -0.05715 27 4ZZ -0.01398 -0.11432 0.01123 -0.05572 0.00214 28 4XY -0.18886 -0.08577 -0.05047 -0.27603 -0.07229 29 4XZ 0.29520 0.08256 -0.20196 0.08672 0.00998 30 4YZ -0.17506 -0.25766 -0.09088 0.11457 -0.29992 31 3 O 1S -0.02178 0.01505 0.03525 0.04670 -0.04960 32 2S -0.21536 0.18271 0.40715 0.52382 -0.59214 33 2PX -0.00170 0.10980 0.00127 -0.02761 0.03386 34 2PY 0.04996 -0.05302 -0.08697 -0.05038 -0.07299 35 2PZ -0.02947 -0.02373 -0.01161 -0.00290 -0.10348 36 3S 1.19552 -0.61835 -1.50276 -2.07581 1.95196 37 3PX 0.15446 -0.72262 -0.63096 0.31077 -0.08421 38 3PY 0.14497 0.26102 0.30506 -0.44601 0.60608 39 3PZ 0.00246 0.03448 -0.05916 -0.18088 0.57627 40 4XX -0.13835 0.30395 0.16234 0.15966 -0.35195 41 4YY -0.25499 -0.16409 0.17013 0.28179 -0.31751 42 4ZZ 0.19957 0.00795 -0.01994 -0.03478 0.23928 43 4XY -0.03400 0.19327 0.13891 0.10946 0.06395 44 4XZ 0.05817 -0.24730 0.20105 0.24645 0.00007 45 4YZ 0.12639 0.21256 0.24079 0.25472 -0.07382 46 4 C 1S 0.05157 0.00869 -0.06299 0.00260 0.00149 47 2S 0.67003 0.12113 -0.47323 -0.07243 0.15262 48 2PX -0.03833 -0.08162 0.01712 -0.00648 0.03004 49 2PY 0.02563 0.00582 0.08715 -0.05185 0.06380 50 2PZ -0.04416 0.06097 -0.05367 0.03604 0.00782 51 3S -2.54604 0.01088 2.48267 -0.02358 -0.17981 52 3PX -0.16213 -0.72841 -0.35707 -0.29345 0.28527 53 3PY -0.61202 -0.44158 -0.14224 -0.10483 -0.24736 54 3PZ 0.42085 -0.37213 -0.72237 -0.23114 -0.76939 55 4XX 0.13508 -0.02522 0.20128 -0.03589 -0.07915 56 4YY -0.20953 0.06167 -0.15303 0.09440 0.07355 57 4ZZ 0.08927 -0.00698 -0.06493 -0.05865 0.00684 58 4XY 0.05337 -0.05809 -0.18277 -0.16729 0.03166 59 4XZ -0.17186 0.36408 -0.03721 -0.00438 -0.14068 60 4YZ 0.10658 -0.04236 0.12794 -0.12738 -0.10838 61 5 C 1S -0.08787 -0.01581 0.02707 -0.03571 0.04646 62 2S -0.99471 -0.04010 0.30733 -0.17788 0.49657 63 2PX -0.04550 -0.09752 0.02075 -0.01729 0.04344 64 2PY 0.01513 -0.04915 -0.12633 0.09688 -0.01035 65 2PZ 0.01793 -0.00346 -0.03910 0.02226 -0.05937 66 3S 4.15335 0.59208 -1.32943 0.92234 -2.26405 67 3PX -0.53987 0.27732 0.32132 0.20243 0.47938 68 3PY 0.28118 -0.34511 0.59528 -0.02842 -0.38858 69 3PZ 0.21565 0.43475 0.27373 0.48744 0.34148 70 4XX -0.08833 -0.11918 0.05431 0.06577 0.15586 71 4YY 0.11447 0.09044 -0.07515 -0.06751 -0.17986 72 4ZZ -0.07188 0.01429 0.03758 -0.02247 0.04395 73 4XY -0.09015 -0.14643 -0.41787 0.14633 -0.02520 74 4XZ 0.13574 0.05415 -0.17713 0.09559 -0.23630 75 4YZ -0.11422 -0.23534 -0.04666 0.04618 -0.19030 76 6 C 1S 0.08691 0.00137 0.02494 0.02341 -0.09219 77 2S 0.77251 -0.01281 0.19275 0.13251 -1.10078 78 2PX 0.09041 -0.01767 -0.03973 0.14798 0.15126 79 2PY 0.17208 -0.03250 0.10993 -0.02066 0.10411 80 2PZ -0.04876 0.01278 0.04861 0.04584 -0.02679 81 3S -4.05576 0.21971 -1.00961 -0.79542 3.57486 82 3PX 0.08569 -0.09030 0.46604 -0.36859 -0.56846 83 3PY 0.03499 0.10997 -0.33285 0.18011 -0.76013 84 3PZ 1.07115 -0.05472 -0.29245 -0.34720 -0.36262 85 4XX -0.00620 0.12541 -0.29121 0.21180 -0.03694 86 4YY -0.00917 -0.14478 0.33804 -0.14734 0.04300 87 4ZZ 0.07135 0.02329 -0.03382 -0.05060 -0.04371 88 4XY 0.10234 0.06431 0.05904 0.30256 0.31906 89 4XZ 0.01470 -0.29796 0.19232 0.13781 0.06522 90 4YZ 0.08170 0.17099 0.16421 0.16380 0.11452 91 7 H 1S 0.47792 -0.00395 0.05839 0.04830 -0.38572 92 2S 0.63304 -0.09008 0.07294 0.01193 -0.01330 93 8 H 1S 0.10437 0.02122 0.11902 0.14182 -0.28741 94 2S -0.07002 0.01793 0.18586 0.22610 -0.24399 95 9 H 1S -0.30325 0.04033 0.15072 0.01356 0.28856 96 2S -0.28324 0.08026 0.20754 0.06928 0.30871 97 10 H 1S -0.31996 -0.13443 0.01549 -0.28270 0.04447 98 2S -0.30458 -0.17667 0.04000 -0.14256 0.03956 99 11 H 1S 0.18098 0.01535 -0.03993 0.07552 0.23023 100 2S 0.06013 0.16559 -0.02377 0.04781 0.35293 101 12 H 1S 0.24878 -0.05185 -0.42511 -0.06859 -0.14594 102 2S 0.22071 -0.16387 -0.37013 -0.07060 -0.20797 103 13 H 1S 0.19181 -0.16674 0.11150 -0.05718 0.27572 104 2S -0.03465 -0.24309 0.13332 0.11489 0.40574 105 14 Cl 1S -0.00175 0.00105 0.00351 -0.00506 -0.00086 106 2S -0.02298 0.01282 -0.00149 0.04072 0.00313 107 2PX -0.02062 0.00904 -0.01161 0.05302 0.00309 108 2PY 0.00388 0.01481 -0.00585 -0.00023 0.00566 109 2PZ -0.00371 0.00307 0.00070 0.00412 -0.00417 110 3S -0.11036 0.06471 0.09168 -0.03912 -0.02509 111 3PX 0.09160 -0.02977 0.06730 -0.23917 -0.00856 112 3PY -0.00974 -0.05969 0.02591 0.00156 -0.01924 113 3PZ 0.00725 -0.01244 0.00329 -0.02223 0.01533 114 4S 0.63084 -0.25331 -0.03869 -0.79952 -0.05805 115 4PX 0.37698 -0.17319 -0.04099 -0.46451 -0.02270 116 4PY 0.02129 -0.06800 0.03732 0.12872 -0.08928 117 4PZ 0.08226 -0.05721 0.01797 -0.05334 0.01630 118 5XX 0.13199 -0.09340 0.00941 -0.26177 -0.01646 119 5YY -0.10176 0.06025 -0.01765 0.18038 0.00891 120 5ZZ -0.04698 0.04301 0.01308 0.14140 0.03730 121 5XY -0.04440 -0.12773 0.04289 0.05692 -0.09306 122 5XZ 0.10030 -0.04652 -0.02196 -0.02398 0.03700 123 5YZ 0.00012 -0.07052 0.02377 0.01753 -0.04267 124 15 H 1S -0.23172 0.00413 -0.05093 0.09873 0.24926 125 2S -0.26194 -0.10747 0.03675 0.24547 0.20966 126 16 H 1S -0.19465 0.21580 -0.40004 -0.08563 0.02308 127 2S -0.23061 0.30111 -0.26117 -0.04515 0.05370 96 97 98 99 100 V V V V V Eigenvalues -- 1.80145 1.89671 1.90715 1.91736 1.94904 1 1 C 1S 0.06344 0.00750 0.01300 0.06577 0.03496 2 2S 0.76144 0.37152 0.38374 0.53232 1.05620 3 2PX 0.17144 -0.21315 0.00576 0.05040 0.17424 4 2PY 0.06490 -0.21194 -0.08957 -0.00321 -0.12297 5 2PZ -0.08153 0.03996 0.03283 -0.04955 0.02686 6 3S -3.16343 -0.79318 -1.08430 -2.41401 -2.74686 7 3PX -0.19388 -0.02889 -0.14328 -0.16446 -0.46088 8 3PY 0.68639 0.30226 0.37833 0.79509 1.11851 9 3PZ 0.12447 -0.28184 -0.45029 0.25660 -0.28862 10 4XX -0.18922 0.18283 0.09260 0.16465 -0.18791 11 4YY 0.10730 -0.23172 -0.30489 0.03737 -0.08518 12 4ZZ 0.09061 0.03253 0.17859 -0.20260 0.23657 13 4XY -0.07403 -0.14981 0.07719 0.14931 -0.01399 14 4XZ 0.04253 0.18578 -0.53913 0.05706 -0.04190 15 4YZ -0.25672 0.23593 -0.02038 -0.06413 0.30991 16 2 C 1S -0.06038 0.00126 0.00876 -0.05234 -0.07698 17 2S -0.83072 0.37961 0.10152 -0.79411 -0.80903 18 2PX 0.14159 0.05504 0.07719 -0.05797 -0.07532 19 2PY -0.15947 0.24462 0.00929 -0.10006 0.13160 20 2PZ 0.00997 -0.02978 0.05561 -0.00807 -0.05945 21 3S 3.38590 -0.74017 0.05064 2.69251 3.12182 22 3PX -0.03379 -0.17058 -0.12880 0.71102 1.13671 23 3PY 0.21719 0.19739 0.04019 0.23468 -0.00008 24 3PZ -1.15421 0.45912 -0.38967 -0.25815 0.14930 25 4XX -0.04380 0.03341 -0.09468 0.16326 0.01102 26 4YY 0.13880 -0.23222 0.13567 -0.08399 -0.04910 27 4ZZ -0.07017 0.17691 -0.02390 -0.02926 0.04211 28 4XY 0.24953 -0.20577 -0.07085 0.04695 -0.28947 29 4XZ 0.13298 0.10130 -0.10376 -0.08943 0.03975 30 4YZ 0.13896 0.16423 0.06744 -0.21836 0.06842 31 3 O 1S -0.00277 -0.01895 0.01745 0.00644 0.00175 32 2S -0.06627 -0.66363 -0.24765 0.04450 0.07053 33 2PX -0.28304 -0.06689 -0.11256 -0.10915 0.16916 34 2PY 0.18322 -0.12699 -0.14410 0.05865 -0.09716 35 2PZ -0.00772 -0.02760 -0.03378 0.01247 -0.00096 36 3S 0.06289 1.73827 0.10139 -0.24158 -0.22842 37 3PX 1.37685 0.11855 0.19213 0.35069 0.13316 38 3PY -0.86199 0.49804 0.13228 -0.26440 -0.16098 39 3PZ 0.02934 0.18071 0.05629 -0.05066 -0.06114 40 4XX 0.03485 -0.09481 0.01724 0.04215 -0.12349 41 4YY -0.13492 -0.12085 0.19511 0.07358 0.15831 42 4ZZ 0.06766 -0.11654 -0.24151 -0.06210 -0.00399 43 4XY 0.04816 -0.05914 0.22543 0.06507 -0.06026 44 4XZ -0.05836 -0.09409 -0.12648 0.15491 0.11742 45 4YZ 0.05701 -0.17590 -0.10592 -0.10538 -0.07269 46 4 C 1S 0.05016 0.00344 -0.00662 0.05173 0.06486 47 2S 0.72922 0.40204 -0.15194 0.58424 0.73533 48 2PX 0.23600 0.15988 0.03154 -0.01213 -0.19229 49 2PY 0.08675 0.17822 0.02477 0.08212 0.02787 50 2PZ 0.04325 -0.00389 0.04017 0.04518 0.09133 51 3S -2.99036 -0.64973 0.70493 -2.07824 -2.62226 52 3PX 0.14739 0.18992 0.01183 0.11636 0.39896 53 3PY -0.40084 -0.32027 0.24847 -0.75818 -1.08602 54 3PZ 0.42640 0.10456 -0.22992 -0.07968 -0.37277 55 4XX -0.01385 0.02835 0.10335 0.16479 -0.18914 56 4YY -0.11024 -0.22473 -0.00879 -0.07960 0.17824 57 4ZZ 0.09702 0.16912 -0.07377 -0.10964 0.00937 58 4XY -0.36819 -0.07732 -0.10042 0.13054 0.21457 59 4XZ -0.16344 0.22968 -0.01071 0.11466 0.00179 60 4YZ -0.09237 0.22252 -0.18821 0.04673 -0.10402 61 5 C 1S -0.04190 -0.00074 0.03204 -0.05494 -0.03388 62 2S -0.47896 0.30807 0.47991 -0.44241 -1.01991 63 2PX 0.02620 -0.09978 -0.07201 0.02219 0.18279 64 2PY -0.23654 -0.23355 -0.05095 0.02883 -0.08399 65 2PZ 0.04785 0.01927 0.03066 0.05562 -0.04748 66 3S 1.70006 -0.60345 -1.67068 1.96726 2.58308 67 3PX -0.34875 0.13628 0.60318 -0.67842 -1.07186 68 3PY -0.19977 0.07925 0.05810 -0.14329 -0.07597 69 3PZ 0.15787 -0.38706 -0.36396 -0.35093 0.43455 70 4XX 0.01776 -0.07888 -0.20500 -0.04904 0.04126 71 4YY 0.07140 -0.08097 0.23985 -0.09424 0.16408 72 4ZZ -0.09528 0.13609 -0.06146 0.13466 -0.17129 73 4XY -0.19095 -0.27407 -0.16916 -0.05949 0.00229 74 4XZ 0.11958 0.09731 0.21970 0.15144 -0.30738 75 4YZ 0.19450 0.16285 -0.35503 -0.36830 -0.05317 76 6 C 1S -0.02037 -0.01285 -0.04178 -0.00889 -0.00252 77 2S -0.35297 -0.66715 -0.40822 0.00646 0.00905 78 2PX -0.16529 0.09024 -0.01685 -0.00355 -0.23252 79 2PY 0.18317 0.10753 0.00930 -0.03062 0.13981 80 2PZ 0.02994 -0.01381 -0.03864 -0.00825 0.02407 81 3S 1.03407 1.46177 1.81949 0.22636 0.06782 82 3PX -0.41708 -0.38294 -0.35849 -0.31778 -0.19971 83 3PY -0.07085 -0.62201 -0.75086 0.11362 0.13909 84 3PZ -0.21747 0.21123 0.77883 0.23031 -0.02414 85 4XX -0.16480 0.16590 -0.09145 -0.00888 -0.24980 86 4YY 0.20622 0.04317 -0.11146 -0.00269 0.21533 87 4ZZ -0.04606 -0.18967 0.20014 0.00591 0.03454 88 4XY -0.00581 -0.15368 -0.01460 -0.05037 -0.07288 89 4XZ 0.01384 0.12440 -0.11170 0.49157 -0.06433 90 4YZ 0.08914 0.05779 0.08107 -0.35833 0.08733 91 7 H 1S -0.10314 0.11868 0.13614 0.02120 -0.01666 92 2S -0.04574 0.04095 0.16955 0.03543 -0.01743 93 8 H 1S -0.01771 -0.02697 -0.50826 -0.14030 -0.01462 94 2S -0.02157 -0.24906 -0.35681 -0.05755 0.01468 95 9 H 1S -0.06199 -0.15254 0.14406 -0.42771 -0.02709 96 2S -0.11337 -0.01285 0.06013 -0.26815 -0.18097 97 10 H 1S -0.21787 0.05245 0.09020 -0.09963 0.01136 98 2S -0.03604 0.07739 -0.01113 0.14657 0.02452 99 11 H 1S 0.11760 -0.07482 0.04110 0.31823 0.35530 100 2S 0.21303 0.11545 0.02513 0.22943 0.27898 101 12 H 1S 0.22971 0.02669 0.03543 0.16305 0.05833 102 2S 0.26055 -0.00525 -0.06178 -0.13291 -0.21034 103 13 H 1S -0.01842 -0.13739 0.13673 -0.22243 -0.43403 104 2S 0.08241 -0.00631 0.16499 -0.21696 -0.28995 105 14 Cl 1S -0.00786 -0.00033 0.00043 -0.00397 -0.00074 106 2S 0.03508 -0.00451 -0.00856 0.02005 0.01500 107 2PX 0.05487 -0.00516 -0.00219 0.02234 0.01013 108 2PY -0.00296 0.00291 -0.00122 0.00272 0.00273 109 2PZ 0.00071 0.00024 -0.00270 0.00623 0.00251 110 3S -0.13292 -0.02479 -0.00276 -0.06511 0.01322 111 3PX -0.26959 0.02957 -0.00944 -0.09850 -0.03571 112 3PY 0.01456 -0.01224 0.00513 -0.01290 -0.00800 113 3PZ -0.01381 0.00270 0.00581 -0.02025 -0.00695 114 4S -0.61534 0.15464 -0.03540 -0.11411 -0.03567 115 4PX -0.33832 0.10860 -0.01300 -0.08261 -0.04195 116 4PY -0.06680 0.00022 -0.00538 0.00310 0.01839 117 4PZ 0.00084 -0.05984 0.03934 0.00374 -0.00375 118 5XX -0.20024 0.03544 0.02169 -0.08006 -0.05078 119 5YY 0.14035 0.00026 -0.02825 0.07921 0.04647 120 5ZZ 0.11015 -0.02764 -0.02854 0.04230 0.03451 121 5XY -0.02122 -0.01622 0.00321 -0.00608 -0.01636 122 5XZ 0.03888 -0.03989 0.05026 -0.04979 -0.02769 123 5YZ 0.01520 -0.03174 0.00363 -0.00737 -0.01660 124 15 H 1S 0.19471 -0.01475 -0.06345 0.46129 0.03453 125 2S 0.31268 0.01651 -0.00878 0.25666 0.20080 126 16 H 1S 0.21623 0.01517 0.10144 0.16668 -0.04668 127 2S 0.07768 0.03792 0.05574 -0.14795 -0.03055 101 102 103 104 105 V V V V V Eigenvalues -- 1.99840 2.00242 2.01310 2.09026 2.10330 1 1 C 1S -0.03787 -0.02416 0.00574 -0.03322 0.00808 2 2S -0.15328 0.22909 0.06124 -0.23531 -0.03083 3 2PX -0.03948 0.13288 -0.04519 -0.02838 -0.05122 4 2PY -0.11292 -0.03116 0.03562 -0.03730 -0.00629 5 2PZ 0.03604 0.05117 0.05411 0.04679 -0.02269 6 3S 1.43725 0.12171 -0.33623 1.25690 -0.11421 7 3PX 0.20815 -0.15258 -0.31107 0.26921 0.21797 8 3PY -0.68296 -0.03604 0.07578 -0.13900 0.07387 9 3PZ -0.48848 -0.27243 -0.25222 0.10698 -0.22371 10 4XX -0.01238 -0.37535 -0.07959 -0.03743 0.10039 11 4YY -0.13398 0.04721 0.09397 -0.05085 -0.13686 12 4ZZ 0.13254 0.31743 -0.02348 0.10138 0.03815 13 4XY 0.05912 -0.14292 0.14513 -0.10627 0.08322 14 4XZ 0.23247 -0.07012 0.13267 -0.09153 0.24037 15 4YZ 0.05743 0.04721 0.43681 0.03702 0.05047 16 2 C 1S 0.01979 -0.00930 -0.00634 0.01329 -0.02481 17 2S 0.46224 -0.01966 0.27278 0.31682 -0.20002 18 2PX 0.09956 -0.01724 0.08330 0.22564 0.00236 19 2PY -0.00596 0.02792 -0.04305 -0.15333 0.03530 20 2PZ -0.08417 -0.01091 -0.05470 -0.04051 -0.02211 21 3S -1.30770 0.08490 0.04700 -0.38880 0.82656 22 3PX -0.89629 0.02300 0.33312 -1.22541 0.24882 23 3PY -0.07325 0.02472 -0.02920 -0.03073 -0.08435 24 3PZ 0.63404 0.02787 0.69404 -0.05539 -0.01951 25 4XX 0.08328 0.02141 -0.35086 0.43896 -0.06469 26 4YY -0.12870 -0.13922 -0.11162 -0.46581 0.07647 27 4ZZ 0.03860 0.10378 0.46065 0.11629 -0.03567 28 4XY 0.14804 -0.11156 0.15608 0.17958 0.13400 29 4XZ 0.44362 -0.00248 -0.06911 0.40080 0.02732 30 4YZ 0.26552 0.08377 0.05725 -0.23140 0.29015 31 3 O 1S -0.00509 -0.00249 0.00120 -0.01332 -0.00763 32 2S -0.25097 -0.01010 0.20366 0.44113 0.28919 33 2PX -0.19895 0.02963 -0.04034 -0.05665 0.22767 34 2PY 0.06978 -0.02057 0.09974 0.23668 -0.07104 35 2PZ -0.06387 -0.04288 0.11270 0.17659 0.06619 36 3S 0.70350 0.07739 -0.44081 -0.54101 -0.40541 37 3PX 0.20639 -0.04042 -0.02777 -0.07998 0.01358 38 3PY 0.13010 0.01537 -0.23249 -0.16249 -0.06263 39 3PZ 0.19035 0.09422 -0.30833 -0.24945 -0.13409 40 4XX 0.06159 -0.07591 0.03924 0.07020 -0.07264 41 4YY -0.13414 -0.06947 -0.03886 0.00092 0.12685 42 4ZZ -0.03280 0.12222 0.05221 0.09898 0.04713 43 4XY 0.04112 0.01326 -0.10569 0.27135 0.22529 44 4XZ 0.21914 0.05487 -0.03640 -0.07622 -0.31878 45 4YZ 0.03893 0.11207 -0.18669 -0.17021 0.11159 46 4 C 1S -0.00203 -0.00636 -0.00031 -0.04639 0.00380 47 2S -0.43182 0.17063 -0.08665 -0.44317 0.24083 48 2PX 0.14650 0.01891 0.01790 -0.06702 -0.19229 49 2PY -0.12214 0.03670 0.01519 -0.02735 -0.03578 50 2PZ 0.00369 -0.04235 0.03002 -0.01781 -0.01426 51 3S 0.41671 -0.20704 0.30420 1.81634 -0.31486 52 3PX -0.09729 -0.02795 -0.25243 -0.01432 0.29472 53 3PY 0.33433 -0.14392 0.33868 0.82225 -0.48814 54 3PZ -0.40042 0.21040 -0.09752 0.45427 0.04462 55 4XX 0.32218 -0.12054 0.02393 -0.16279 -0.39351 56 4YY 0.07668 -0.08881 -0.03211 -0.03442 0.12200 57 4ZZ -0.42738 0.20007 0.03061 0.20397 0.33233 58 4XY -0.13238 -0.13145 -0.19055 0.22789 -0.12654 59 4XZ -0.08446 0.13333 -0.07264 0.02227 -0.52757 60 4YZ -0.16551 0.16164 -0.40462 -0.07180 0.20093 61 5 C 1S 0.01095 -0.03237 0.00355 0.03659 -0.01853 62 2S 0.04791 0.24573 0.04644 0.24481 -0.02987 63 2PX -0.01377 -0.10272 0.04986 0.03999 -0.05619 64 2PY 0.07172 0.05380 0.06367 0.04211 -0.00332 65 2PZ -0.05059 0.07571 0.02275 0.00315 0.01876 66 3S -0.25339 0.40701 -0.32692 -1.50161 0.67161 67 3PX 0.02281 -0.06683 0.58916 0.29635 -0.24135 68 3PY 0.12474 -0.11195 -0.16454 0.08845 0.23201 69 3PZ 0.16776 -0.33849 0.33474 -0.66075 0.08148 70 4XX 0.05458 0.02697 0.25723 -0.19264 -0.10738 71 4YY -0.06074 -0.40141 -0.13637 0.14793 -0.00994 72 4ZZ 0.01389 0.35753 -0.10483 0.01951 0.10521 73 4XY -0.08170 0.06701 0.05410 0.04780 -0.13984 74 4XZ -0.31172 0.18423 0.25211 0.07090 -0.14853 75 4YZ -0.28549 -0.03838 -0.11929 0.05319 -0.31867 76 6 C 1S 0.00441 -0.02504 -0.01261 -0.00326 0.01411 77 2S 0.09773 0.45101 0.03879 0.05133 0.12033 78 2PX 0.08110 -0.08739 0.03632 -0.02698 0.05062 79 2PY -0.03947 -0.10875 -0.09984 -0.02889 -0.02777 80 2PZ -0.05364 -0.08957 0.02608 0.02160 0.00268 81 3S -0.48682 -0.17435 0.47390 0.01168 -0.64001 82 3PX 0.18951 0.24228 -0.33569 0.36281 -0.07551 83 3PY 0.21275 0.39889 -0.06809 -0.45373 0.18541 84 3PZ 0.34396 0.35606 -0.31211 0.22168 0.23607 85 4XX 0.01720 -0.31652 0.00030 -0.19436 0.10090 86 4YY -0.05468 -0.13295 -0.07489 0.04627 -0.11056 87 4ZZ 0.01720 0.42177 0.08881 0.11414 -0.01038 88 4XY -0.13225 0.18026 0.23376 -0.10828 -0.03053 89 4XZ -0.18292 -0.16207 0.21658 0.13979 0.18440 90 4YZ -0.24207 -0.36110 0.23202 0.16255 -0.10505 91 7 H 1S -0.05366 -0.27536 0.03878 0.20631 0.11109 92 2S 0.04162 -0.00987 -0.02885 0.01766 0.01173 93 8 H 1S -0.01405 -0.30909 -0.06058 -0.15344 -0.00300 94 2S -0.07714 0.00805 0.10390 -0.02746 -0.01468 95 9 H 1S 0.07848 -0.37475 0.20799 0.02223 -0.10629 96 2S 0.03701 -0.02450 0.09115 -0.12410 0.02416 97 10 H 1S 0.09736 -0.12097 -0.38870 0.23169 0.05664 98 2S -0.03190 0.04552 -0.10071 0.03860 -0.02476 99 11 H 1S 0.36916 -0.14532 -0.03995 -0.42785 -0.14543 100 2S 0.01571 -0.00516 -0.03720 -0.22661 0.03199 101 12 H 1S -0.02549 -0.06868 0.16792 0.09841 -0.35379 102 2S 0.03016 0.02238 0.02745 0.11391 -0.05317 103 13 H 1S -0.03870 -0.05805 -0.49132 -0.02497 -0.04841 104 2S -0.01627 0.00466 -0.19161 0.09311 -0.07291 105 14 Cl 1S -0.00258 -0.00001 0.00626 -0.00939 -0.00145 106 2S 0.01849 0.00837 -0.03478 0.06367 0.00277 107 2PX 0.01588 0.00345 -0.03311 0.05608 0.00418 108 2PY -0.00422 0.00118 -0.00474 -0.00134 -0.00302 109 2PZ 0.00334 0.00188 -0.00450 0.01074 -0.00080 110 3S -0.04236 0.01354 0.11312 -0.15509 -0.03642 111 3PX -0.05002 -0.00579 0.12619 -0.21207 -0.02347 112 3PY 0.01600 0.00083 0.01887 0.00661 0.00476 113 3PZ -0.01338 -0.00901 0.01881 -0.04289 0.00118 114 4S -0.19820 -0.08318 0.28083 -0.67807 0.02551 115 4PX -0.07864 -0.05170 0.17371 -0.35750 0.01193 116 4PY -0.02080 -0.03497 -0.02365 -0.01939 0.04890 117 4PZ -0.13628 0.01299 -0.04302 -0.13584 0.00805 118 5XX -0.05753 -0.02267 0.13386 -0.19722 -0.00514 119 5YY 0.08105 0.02545 -0.11967 0.23597 0.01168 120 5ZZ 0.05333 0.02854 -0.13754 0.19696 0.00290 121 5XY 0.01727 -0.03875 0.01756 -0.00546 0.06150 122 5XZ -0.07536 0.00334 0.01044 -0.11171 0.01342 123 5YZ 0.01874 -0.00323 0.01214 0.01364 0.00989 124 15 H 1S -0.39530 -0.28194 0.01407 -0.14630 -0.07901 125 2S -0.15503 -0.02083 -0.06654 -0.01044 -0.07173 126 16 H 1S 0.14576 -0.12445 -0.13026 -0.19243 0.15880 127 2S 0.12917 0.04671 0.03799 0.00150 0.00771 106 107 108 109 110 V V V V V Eigenvalues -- 2.13541 2.21290 2.27181 2.34390 2.35852 1 1 C 1S 0.01359 0.02412 -0.02417 0.03523 -0.06400 2 2S 0.10026 0.10734 -0.13649 0.01524 -0.44400 3 2PX 0.05807 -0.06147 0.01202 -0.04157 -0.07650 4 2PY 0.01852 0.02737 -0.02758 0.07119 -0.07382 5 2PZ 0.00867 0.02015 -0.02335 -0.08699 0.06256 6 3S -0.43327 -0.99799 0.60696 -0.97520 2.17433 7 3PX 0.03014 -0.19862 0.01678 -0.37338 0.43252 8 3PY -0.23055 0.32181 -0.64592 0.31181 -1.23760 9 3PZ -0.68734 -0.37833 -0.33516 -0.31735 -0.03502 10 4XX 0.13229 -0.01969 0.04061 -0.27356 -0.13845 11 4YY -0.22501 0.09760 -0.29448 -0.19945 0.05282 12 4ZZ 0.05759 -0.08019 0.22258 0.54474 0.08190 13 4XY 0.21954 0.06714 0.42210 0.24984 -0.03817 14 4XZ -0.08156 -0.13486 0.19962 0.08800 0.30633 15 4YZ -0.24501 0.20604 -0.20759 0.16378 -0.52351 16 2 C 1S -0.01760 0.00210 0.01779 -0.01119 0.05842 17 2S -0.10194 -0.24875 0.04410 0.04090 0.42058 18 2PX -0.04339 -0.04347 -0.03610 0.06062 -0.09046 19 2PY -0.16801 0.13057 -0.07554 0.02006 -0.00004 20 2PZ -0.04367 0.02416 -0.02554 -0.05361 0.05457 21 3S 0.49532 0.26542 -0.65935 0.35974 -2.45292 22 3PX 0.44506 -0.07832 -0.24281 0.06898 -0.83857 23 3PY 0.27861 0.40348 -0.03692 0.17155 -0.16589 24 3PZ 0.90074 -0.25626 0.34334 -0.15923 0.53687 25 4XX -0.26249 0.33879 0.36055 0.11269 -0.31158 26 4YY -0.02905 -0.01241 0.02905 0.18604 -0.07729 27 4ZZ 0.31121 -0.28364 -0.38906 -0.32540 0.36563 28 4XY 0.12528 0.26737 -0.09915 0.14148 -0.25839 29 4XZ 0.14351 0.00069 0.01483 -0.06987 0.09257 30 4YZ -0.33066 0.15643 0.07761 0.02028 0.00822 31 3 O 1S -0.00633 -0.02989 0.00649 0.01655 0.00347 32 2S 0.28910 -0.31784 0.03709 -0.05236 0.06492 33 2PX 0.04841 0.06035 0.10226 -0.01049 0.11815 34 2PY 0.04858 -0.02568 -0.06645 -0.02615 -0.05759 35 2PZ 0.08653 -0.11012 0.00571 -0.02450 -0.04408 36 3S -0.28791 1.00673 -0.16275 -0.10616 -0.12864 37 3PX -0.27408 0.05093 -0.40667 -0.00232 -0.73346 38 3PY 0.12156 0.23799 0.19250 0.00516 0.36777 39 3PZ -0.14480 0.51929 -0.06743 0.01458 0.16550 40 4XX -0.15769 -0.17603 -0.05610 -0.05064 -0.23834 41 4YY 0.30001 -0.19084 0.10217 0.05488 0.10930 42 4ZZ -0.03591 0.18363 -0.02088 0.09638 0.15807 43 4XY 0.10003 -0.16531 -0.04326 0.09502 -0.06940 44 4XZ 0.31214 0.19468 0.13133 -0.00980 0.03202 45 4YZ -0.30767 0.11062 -0.11169 -0.08239 0.12253 46 4 C 1S 0.00033 0.00976 -0.02412 -0.01421 -0.06725 47 2S 0.25302 0.05316 -0.03998 0.08247 -0.48957 48 2PX -0.06574 0.13002 -0.00378 0.00775 -0.06417 49 2PY 0.04621 0.03700 0.08523 0.08143 0.04632 50 2PZ -0.04218 -0.02054 0.02040 -0.06471 -0.09868 51 3S -0.23110 -0.16010 0.78681 0.35438 2.70762 52 3PX 0.02670 0.35341 -0.22975 0.08535 -0.13123 53 3PY -0.66896 -0.29955 0.26643 0.15160 1.05393 54 3PZ -0.50120 -0.54099 -0.11692 -0.14868 -0.46367 55 4XX -0.11477 -0.23651 -0.07254 0.06137 -0.12477 56 4YY 0.15886 0.43499 -0.36235 0.23014 0.43120 57 4ZZ -0.03260 -0.16852 0.41220 -0.33582 -0.25527 58 4XY -0.19336 -0.05614 0.20523 0.11353 0.09294 59 4XZ 0.03979 0.09971 0.07704 -0.00489 0.15848 60 4YZ 0.29529 0.23395 -0.23832 -0.04300 -0.19005 61 5 C 1S -0.02806 0.01287 0.01885 0.03842 0.07409 62 2S -0.21591 0.04167 0.09949 0.01056 0.31116 63 2PX -0.03731 0.04228 0.02769 0.08256 0.08009 64 2PY -0.10102 -0.13783 0.04287 -0.02571 0.05790 65 2PZ -0.01013 0.01128 0.02225 -0.10751 -0.07258 66 3S 1.26811 -0.42893 -0.42785 -0.98290 -2.13100 67 3PX -0.20312 0.30063 0.57594 0.40622 1.09762 68 3PY 0.46338 0.17314 0.05890 -0.14087 0.41058 69 3PZ 0.46884 -0.05098 0.30017 -0.38084 -0.32426 70 4XX 0.06700 0.28028 0.54985 -0.34756 -0.06328 71 4YY -0.16932 -0.15494 -0.21990 -0.17168 0.10501 72 4ZZ 0.13320 -0.10832 -0.29837 0.59813 0.02567 73 4XY -0.14002 -0.00655 -0.17155 0.18147 -0.19701 74 4XZ -0.11354 0.20847 0.15760 0.25889 0.40333 75 4YZ 0.13485 -0.02472 -0.05982 0.05423 -0.08236 76 6 C 1S 0.01937 -0.03632 0.00296 -0.05092 0.00653 77 2S 0.11659 -0.09671 -0.00249 -0.05036 0.03159 78 2PX 0.02221 -0.01946 0.11794 -0.05630 0.12737 79 2PY 0.00370 -0.06687 -0.07331 -0.08850 -0.08128 80 2PZ -0.00060 0.00975 -0.01358 -0.10618 -0.01609 81 3S -0.74571 0.83722 0.00907 1.30839 -0.26118 82 3PX -0.35244 -0.56973 -0.06740 -0.38814 0.26838 83 3PY 0.52329 -0.58011 0.16735 -0.53545 -0.17413 84 3PZ 0.25239 0.40327 -0.06508 -0.29300 0.15799 85 4XX 0.15914 0.03382 -0.01730 0.13700 -0.28649 86 4YY -0.18252 -0.37844 0.07312 0.29375 0.26824 87 4ZZ 0.01533 0.27043 -0.04193 -0.52934 0.02016 88 4XY 0.05595 -0.32933 0.05178 0.22775 -0.33164 89 4XZ -0.30159 0.13463 -0.11032 0.09149 0.22517 90 4YZ 0.13927 0.38123 -0.01637 0.27031 0.00486 91 7 H 1S 0.05852 0.49874 -0.09219 -0.09593 0.14607 92 2S -0.01030 0.10951 -0.01783 0.08398 0.00574 93 8 H 1S 0.06063 -0.42538 0.06586 0.22779 -0.04007 94 2S -0.04138 -0.00620 -0.00665 0.01813 -0.03245 95 9 H 1S -0.09851 0.10331 0.35172 -0.34387 0.17930 96 2S 0.06500 -0.01833 0.01457 0.00830 -0.05476 97 10 H 1S -0.12835 -0.23142 -0.43243 0.14438 -0.06641 98 2S -0.04624 0.01863 -0.07507 -0.05193 -0.14273 99 11 H 1S 0.18848 0.29751 -0.36096 0.19990 -0.03960 100 2S 0.11763 0.13925 0.12675 -0.00507 -0.05341 101 12 H 1S -0.40381 -0.36412 0.24538 -0.06096 -0.17326 102 2S -0.17846 -0.11478 -0.08125 -0.01978 0.07123 103 13 H 1S -0.50605 0.26772 0.26005 0.20441 -0.04481 104 2S -0.24297 0.03009 -0.19326 -0.00781 0.05400 105 14 Cl 1S 0.00320 -0.00425 -0.00160 -0.00141 0.00612 106 2S -0.01764 0.02759 0.02013 0.01035 -0.02767 107 2PX -0.01917 0.02093 0.00780 0.00679 -0.02389 108 2PY 0.00100 -0.00342 0.00072 -0.00200 0.00362 109 2PZ -0.00283 0.00670 0.01235 0.00400 -0.00479 110 3S 0.05938 -0.07499 -0.01376 -0.02458 0.13149 111 3PX 0.08169 -0.07296 -0.00623 -0.02574 0.09896 112 3PY -0.00698 0.00844 -0.00309 0.00842 -0.01382 113 3PZ 0.01231 -0.02354 -0.04493 -0.01512 0.01336 114 4S 0.25483 -0.17444 -0.09956 -0.07612 0.03913 115 4PX 0.15264 -0.10695 -0.06998 -0.04643 0.03966 116 4PY -0.01478 -0.05033 0.00274 -0.04268 0.03259 117 4PZ -0.06891 0.01461 -0.00375 0.02868 -0.05350 118 5XX 0.07499 -0.07018 -0.03636 -0.01501 0.05989 119 5YY -0.05357 0.08752 0.06548 0.02484 -0.09075 120 5ZZ -0.08468 0.09236 0.05695 0.03321 -0.08383 121 5XY -0.00410 0.01345 -0.00276 -0.00607 -0.01033 122 5XZ -0.01289 -0.04195 -0.07787 -0.01347 0.02753 123 5YZ 0.00785 -0.00305 -0.00014 0.00481 -0.00534 124 15 H 1S -0.10673 0.06973 -0.36255 -0.31467 -0.33020 125 2S -0.17706 -0.08739 -0.01497 0.00559 -0.02444 126 16 H 1S 0.39528 -0.05267 0.42030 0.14046 0.23521 127 2S 0.07914 0.05080 0.08347 -0.04311 0.20569 111 112 113 114 115 V V V V V Eigenvalues -- 2.39222 2.40675 2.42161 2.49692 2.61243 1 1 C 1S 0.01673 -0.05136 0.03421 0.00245 0.03881 2 2S 0.13309 -0.26447 -0.11554 0.21477 0.07466 3 2PX 0.04692 0.01511 -0.05170 -0.11169 -0.10587 4 2PY 0.01273 -0.08693 0.08096 -0.12931 0.02350 5 2PZ -0.01487 0.06199 -0.03854 0.03396 -0.04928 6 3S -0.61602 1.76848 -0.60752 -0.36298 -1.02779 7 3PX 0.18685 0.26913 0.20431 -0.58251 -0.33100 8 3PY 0.19293 -0.47807 0.39051 -0.25784 0.13890 9 3PZ -0.27724 0.37290 -0.08909 -0.08009 -0.08510 10 4XX -0.09755 0.18675 0.08721 -0.22410 -0.42452 11 4YY -0.21691 0.40108 -0.19797 0.29201 0.23191 12 4ZZ 0.31623 -0.61920 0.23648 -0.12802 0.25775 13 4XY 0.07350 0.13170 0.00801 0.32832 -0.34690 14 4XZ 0.39256 0.03198 -0.13860 -0.02558 -0.18919 15 4YZ -0.17155 0.00978 -0.13647 -0.08452 -0.03295 16 2 C 1S -0.00957 0.03648 -0.01551 0.05571 -0.00286 17 2S -0.14243 -0.00596 -0.26368 -0.01406 -0.13007 18 2PX 0.00351 -0.03982 -0.02176 -0.19573 -0.01547 19 2PY 0.02922 -0.09690 -0.07266 0.16045 0.07201 20 2PZ -0.01930 0.06357 -0.03269 0.14503 0.03389 21 3S 0.60075 -0.76175 1.07845 -1.60005 0.30890 22 3PX 0.23873 -0.52263 0.57906 -0.72743 -0.00055 23 3PY 0.27018 -0.55456 0.19694 0.05945 0.20317 24 3PZ 0.04311 0.23914 -0.63968 0.47672 0.02530 25 4XX -0.07222 0.08049 -0.06282 -0.23875 -0.07827 26 4YY 0.18006 0.19959 -0.10661 -0.06782 0.08409 27 4ZZ -0.07997 -0.22172 0.26477 0.37350 0.02352 28 4XY -0.12231 -0.21371 0.18037 0.16591 -0.10011 29 4XZ -0.10183 0.30774 -0.40024 0.34384 0.06964 30 4YZ -0.16854 0.17282 0.13764 0.15211 -0.32301 31 3 O 1S 0.02062 0.00667 0.01628 -0.04938 -0.03504 32 2S -0.13333 0.00068 0.18016 -0.96543 -0.08954 33 2PX -0.04702 0.03414 -0.02346 -0.10259 -0.00269 34 2PY -0.02574 -0.03431 0.09109 -0.12750 0.02471 35 2PZ -0.01010 0.01866 -0.09905 -0.03490 0.04294 36 3S 0.05832 -0.10224 -0.62961 2.85792 0.55810 37 3PX 0.03200 0.04605 0.11471 0.68388 0.11061 38 3PY 0.00211 -0.04444 -0.58095 0.93129 0.07777 39 3PZ -0.09795 -0.15216 0.31603 0.48429 -0.09680 40 4XX 0.20755 -0.13050 -0.08661 0.01254 0.15819 41 4YY 0.05103 0.28918 -0.27458 0.09017 0.02361 42 4ZZ -0.17071 -0.13888 0.47407 -0.37706 -0.42290 43 4XY -0.00863 -0.16884 -0.04770 0.24300 -0.10897 44 4XZ -0.12857 0.16859 0.23734 0.29421 -0.08058 45 4YZ -0.04385 -0.18373 0.24192 0.44026 -0.00624 46 4 C 1S 0.01844 -0.03351 0.02229 0.05478 0.00865 47 2S -0.08483 -0.03270 -0.00110 -0.06177 -0.04937 48 2PX 0.01201 0.05144 -0.02969 0.27804 0.10978 49 2PY -0.02312 0.11296 -0.05611 -0.11076 0.01192 50 2PZ 0.03264 -0.05605 0.01100 0.12010 0.02883 51 3S -0.14628 0.78301 -0.61368 -1.35073 -0.10136 52 3PX 0.05174 0.12659 0.10634 0.31177 0.07096 53 3PY -0.18495 0.62365 0.06423 -0.52237 -0.01497 54 3PZ 0.12721 0.05114 0.00934 0.21367 0.13701 55 4XX 0.31230 -0.13935 -0.12153 -0.20575 0.06013 56 4YY -0.20420 -0.03002 -0.22685 -0.13142 -0.16165 57 4ZZ -0.05033 0.11434 0.41648 0.41530 0.11999 58 4XY 0.03384 0.00987 -0.02239 0.25304 0.05023 59 4XZ -0.13361 -0.07750 0.31153 0.08683 -0.31421 60 4YZ 0.02571 -0.42502 -0.37583 0.24376 -0.07690 61 5 C 1S -0.01529 0.03839 -0.00962 0.01237 0.03778 62 2S -0.05556 0.22146 -0.33153 0.23828 -0.00356 63 2PX -0.04469 0.04483 0.05570 -0.05746 0.06821 64 2PY 0.02834 0.05777 -0.04059 -0.15015 -0.13676 65 2PZ 0.03467 -0.05546 0.00952 0.00452 -0.07497 66 3S 0.47429 -1.27620 0.67653 -0.63476 -0.78299 67 3PX -0.27877 0.33406 -0.57373 0.16256 0.14843 68 3PY 0.17678 0.05814 0.06858 -0.61778 -0.37933 69 3PZ -0.01078 -0.35673 -0.16961 -0.10283 -0.11920 70 4XX -0.10950 -0.33105 -0.26764 -0.00887 0.39554 71 4YY -0.00328 -0.28075 0.03382 0.02798 -0.55459 72 4ZZ 0.10268 0.62667 0.32677 -0.06869 0.24157 73 4XY 0.15974 -0.16777 -0.05574 0.41598 0.07742 74 4XZ -0.31219 -0.04378 -0.34292 -0.00996 0.03368 75 4YZ 0.26252 0.04145 -0.15319 -0.10293 -0.29852 76 6 C 1S 0.01635 0.01181 0.01771 -0.06726 -0.07196 77 2S -0.02691 0.03264 0.06953 -0.51302 0.02745 78 2PX -0.00954 0.10477 -0.05701 0.00527 -0.08933 79 2PY 0.04328 -0.04399 0.02658 -0.01653 -0.15824 80 2PZ 0.04366 0.01201 -0.00897 -0.06918 -0.10828 81 3S -0.33868 -0.33852 -0.49229 2.13801 1.47718 82 3PX -0.14735 0.51652 0.07845 -0.50280 -0.17035 83 3PY 0.01060 -0.24072 0.09036 -0.80495 -0.31153 84 3PZ 0.30607 0.01496 0.20854 -0.03979 -0.22788 85 4XX -0.20257 -0.20735 0.25752 0.03727 0.32277 86 4YY -0.42273 0.00854 -0.17193 0.11379 -0.07711 87 4ZZ 0.68066 0.21865 -0.05722 -0.13310 -0.42127 88 4XY -0.03407 -0.02716 -0.20738 0.07658 -0.62596 89 4XZ 0.34928 -0.15135 0.01582 0.09003 -0.01711 90 4YZ 0.31342 0.19363 0.13671 0.20478 0.22051 91 7 H 1S 0.37063 0.07067 0.21014 -0.02813 0.17658 92 2S -0.03844 -0.00642 -0.03067 0.21613 -0.13672 93 8 H 1S -0.46068 -0.09265 0.05840 -0.15613 0.11585 94 2S 0.11355 0.04707 -0.08241 -0.12467 -0.09657 95 9 H 1S -0.08870 -0.30216 -0.28218 0.07403 -0.07313 96 2S -0.00180 0.12518 -0.05712 0.05089 0.07703 97 10 H 1S 0.18515 0.22213 0.26411 0.07877 -0.14206 98 2S 0.00829 -0.07258 0.10434 -0.04378 0.09509 99 11 H 1S 0.05158 -0.18124 -0.18915 -0.09422 -0.06019 100 2S -0.10750 0.02403 0.14389 0.12655 -0.02267 101 12 H 1S 0.07871 0.17945 0.29139 0.08450 0.08560 102 2S -0.05809 0.06998 -0.00890 -0.07398 -0.05239 103 13 H 1S -0.00058 0.15687 -0.07371 -0.10402 -0.05633 104 2S -0.10950 -0.16904 0.16127 0.07252 -0.02006 105 14 Cl 1S 0.00138 -0.00301 0.00014 0.00354 0.00212 106 2S -0.01256 0.01310 -0.01229 -0.01402 -0.00206 107 2PX -0.00720 0.01078 -0.00464 -0.00861 -0.00055 108 2PY 0.00695 -0.00240 -0.00087 -0.00544 0.00460 109 2PZ 0.00169 0.00271 -0.00287 -0.00569 -0.00120 110 3S 0.02370 -0.06892 -0.01491 0.08498 0.06660 111 3PX 0.02060 -0.04157 0.00022 0.03564 0.00285 112 3PY -0.02702 0.01089 -0.00040 0.02241 -0.01256 113 3PZ -0.00775 -0.01153 0.01083 0.01829 0.00232 114 4S 0.09657 -0.09186 0.13871 -0.05985 -0.10887 115 4PX 0.04895 -0.03534 0.06286 -0.00450 -0.06376 116 4PY -0.00100 0.06135 -0.00049 -0.06360 -0.04894 117 4PZ 0.02296 -0.05579 0.09922 -0.09387 -0.01021 118 5XX 0.02285 -0.01575 0.01877 0.01278 -0.01832 119 5YY -0.03619 0.03349 -0.03040 -0.04562 -0.01384 120 5ZZ -0.04768 0.04756 -0.04141 -0.03924 -0.00188 121 5XY -0.03790 0.03154 0.01561 0.00361 -0.05635 122 5XZ 0.00580 -0.03578 0.05716 0.00674 0.00864 123 5YZ -0.01409 0.00635 0.00660 0.00570 -0.01187 124 15 H 1S -0.20926 0.27363 -0.05302 0.07737 -0.04502 125 2S 0.04730 -0.11525 -0.02483 0.00632 0.08455 126 16 H 1S 0.29278 -0.15496 0.09852 0.09362 -0.12789 127 2S -0.03926 0.04219 -0.03927 0.01592 0.09527 116 117 118 119 120 V V V V V Eigenvalues -- 2.66012 2.67930 2.74345 2.77619 2.93078 1 1 C 1S 0.03793 0.03673 -0.02201 -0.00651 -0.00192 2 2S -0.25087 0.13121 -0.12267 -0.12184 -0.03797 3 2PX -0.08408 0.13765 0.25011 -0.02455 -0.00253 4 2PY 0.09962 0.14316 0.12594 -0.02862 0.00974 5 2PZ -0.07382 -0.05973 -0.01456 0.02875 -0.00101 6 3S -0.16878 -0.91770 0.66762 0.54855 -0.05740 7 3PX -0.18329 0.33733 0.98915 -0.12254 0.09937 8 3PY -0.16116 0.53263 0.27289 -0.30798 0.11618 9 3PZ -0.11113 -0.23706 0.10231 -0.22475 0.18811 10 4XX -0.40196 0.17749 0.60693 -0.02408 0.03925 11 4YY 0.26220 -0.26601 -0.50598 -0.08274 0.03787 12 4ZZ 0.32297 0.08964 -0.09973 0.14920 -0.02469 13 4XY -0.24914 -0.42745 -0.29684 0.19364 -0.00325 14 4XZ 0.12177 0.13871 0.30948 -0.07278 -0.00253 15 4YZ 0.19323 0.30365 0.12922 -0.09347 -0.05985 16 2 C 1S -0.00880 -0.02719 -0.02447 0.05442 -0.04971 17 2S 0.32157 -0.12858 0.07867 -0.02792 0.20620 18 2PX 0.09634 -0.03885 0.02070 -0.17362 0.20736 19 2PY 0.00549 0.31256 0.18498 0.31897 -0.54637 20 2PZ -0.03875 -0.01102 -0.02191 0.16465 -0.24127 21 3S -0.34313 0.54961 0.19775 -1.66196 1.55752 22 3PX -0.41130 0.21688 0.22680 -0.22766 0.60584 23 3PY 0.09642 0.68059 0.40285 0.50004 -0.78591 24 3PZ 0.14517 -0.10400 -0.12831 0.55642 -0.52795 25 4XX -0.18234 -0.30257 -0.08053 0.36615 -0.20663 26 4YY 0.46670 0.32778 0.16825 -0.50305 0.34966 27 4ZZ -0.43782 -0.04940 -0.18445 0.16763 -0.13621 28 4XY 0.05661 0.56363 0.29336 0.08942 -0.47439 29 4XZ 0.15176 -0.02317 -0.11823 0.05966 -0.27426 30 4YZ -0.18886 -0.25776 -0.28076 -0.39404 0.39312 31 3 O 1S 0.00150 -0.02390 -0.01887 -0.08331 0.00115 32 2S 0.01284 -0.35952 -0.19730 -0.84358 0.08036 33 2PX -0.00035 -0.02473 -0.04263 0.04329 -0.05796 34 2PY -0.00799 -0.00368 0.04267 0.04749 0.02152 35 2PZ -0.00206 -0.01193 0.00760 0.02879 -0.01066 36 3S -0.01722 1.04090 0.70903 3.06766 -0.29246 37 3PX -0.05480 0.23813 0.23539 0.21977 1.72684 38 3PY 0.06036 0.31471 0.01748 0.55041 -1.25498 39 3PZ -0.03422 0.29997 0.11791 0.51289 -0.20185 40 4XX -0.18963 0.01404 0.07366 0.43136 0.89972 41 4YY 0.26727 0.14938 0.00147 -0.19364 -0.87502 42 4ZZ -0.08162 -0.18359 -0.13761 -0.54473 -0.07367 43 4XY -0.09693 0.14754 -0.19739 -0.78202 0.40600 44 4XZ 0.39450 0.18404 0.12173 0.00716 0.53465 45 4YZ -0.28037 0.29633 -0.00005 0.22035 -0.49554 46 4 C 1S 0.00850 -0.02822 0.04793 0.04263 0.05076 47 2S -0.30844 -0.13946 -0.04650 -0.09537 -0.09510 48 2PX -0.01785 0.28111 0.06130 0.41428 0.52368 49 2PY -0.10299 0.12031 -0.10737 0.00350 0.00097 50 2PZ 0.02527 -0.04352 0.07161 0.11304 0.13015 51 3S 0.35934 0.59825 -0.99359 -1.09528 -1.48332 52 3PX -0.23645 0.48904 -0.05594 0.46831 0.88762 53 3PY 0.27621 0.39276 -0.23303 0.06213 -0.15594 54 3PZ -0.01037 -0.14532 0.26943 0.05889 0.25910 55 4XX -0.19843 -0.14805 -0.16107 -0.54264 -0.59237 56 4YY 0.00697 0.16306 -0.00552 0.42186 0.38149 57 4ZZ 0.34505 -0.01833 0.26610 0.17865 0.22012 58 4XY -0.35902 0.63989 -0.30501 -0.12461 0.19521 59 4XZ 0.28782 -0.12661 0.06681 -0.32674 -0.29311 60 4YZ 0.00720 -0.23073 0.14462 -0.09597 0.08281 61 5 C 1S -0.03488 0.02796 0.01313 -0.01605 0.00370 62 2S 0.31160 0.09139 0.04835 -0.11473 0.01733 63 2PX -0.11962 0.05998 -0.02266 -0.02932 -0.00222 64 2PY 0.00069 0.22793 -0.24210 0.08751 0.00659 65 2PZ 0.09132 -0.03763 -0.00444 0.01435 -0.00811 66 3S -0.06505 -0.67166 -0.16449 0.76464 0.09592 67 3PX 0.12426 0.24382 0.01843 -0.07551 -0.07117 68 3PY 0.07934 0.61030 -0.81067 0.33563 0.00906 69 3PZ 0.04415 -0.18306 -0.16613 0.10613 -0.10677 70 4XX -0.28999 0.07868 0.00716 -0.23775 -0.01697 71 4YY 0.42126 -0.15508 -0.07024 0.21361 -0.04011 72 4ZZ -0.33031 0.08002 0.06240 0.04035 0.02147 73 4XY -0.02630 -0.54051 0.51102 -0.20798 -0.05181 74 4XZ -0.12262 0.13552 0.05470 -0.00487 0.06184 75 4YZ -0.12556 0.32234 -0.38889 0.04668 0.04293 76 6 C 1S -0.00927 0.02891 0.01212 0.00836 0.00552 77 2S -0.04376 -0.07450 0.07164 0.14734 0.02808 78 2PX -0.13009 0.00268 0.26573 -0.05728 -0.00476 79 2PY 0.07339 0.05889 -0.15933 0.04378 0.01095 80 2PZ 0.00251 0.03355 -0.01542 -0.00497 0.00698 81 3S 0.27619 -0.17215 -0.40700 -0.57123 -0.17693 82 3PX -0.34202 0.03933 1.01483 -0.19716 0.16022 83 3PY 0.11490 0.19254 -0.50826 0.34505 -0.04475 84 3PZ 0.00455 0.18884 -0.00417 0.28741 -0.02098 85 4XX 0.27796 -0.02692 -0.69406 0.06693 -0.05961 86 4YY -0.20693 -0.08821 0.62166 -0.09810 0.05054 87 4ZZ -0.07723 0.19381 0.06823 -0.04914 0.01361 88 4XY 0.05939 0.07342 -0.20780 0.24328 -0.03011 89 4XZ 0.31676 -0.05330 -0.24727 0.03556 0.01613 90 4YZ -0.20701 -0.18033 0.17886 -0.13864 -0.01040 91 7 H 1S 0.00259 -0.05617 -0.02396 -0.05170 0.00640 92 2S 0.00362 -0.12860 0.01521 0.07648 -0.00929 93 8 H 1S -0.00985 -0.06465 0.01277 0.02864 0.00812 94 2S -0.00985 -0.05921 -0.00729 -0.09280 0.01909 95 9 H 1S 0.17485 -0.01262 -0.02757 -0.05775 -0.03099 96 2S -0.05024 0.02041 -0.03276 0.00938 -0.01687 97 10 H 1S 0.12811 -0.06216 0.02568 0.04248 0.00466 98 2S -0.04601 0.01310 -0.10340 -0.13700 -0.06229 99 11 H 1S -0.22725 -0.03459 -0.07047 0.01157 0.04860 100 2S 0.09848 0.04923 0.04795 0.16243 0.00576 101 12 H 1S -0.04005 0.12092 -0.01520 -0.03774 -0.04746 102 2S 0.11617 -0.01192 0.05322 0.21289 0.04634 103 13 H 1S 0.22782 -0.01137 0.07428 -0.03910 -0.02268 104 2S -0.13969 0.02134 0.00551 0.06234 0.01677 105 14 Cl 1S 0.00068 0.00219 -0.00034 0.00276 0.00162 106 2S -0.00185 -0.02402 -0.01962 -0.00483 -0.02788 107 2PX -0.00001 -0.00993 -0.00819 -0.00870 -0.00636 108 2PY -0.00020 -0.00134 0.00171 0.00663 0.00045 109 2PZ 0.00154 -0.00530 -0.00158 0.00427 -0.00282 110 3S 0.01805 0.03218 -0.04359 0.07988 0.01397 111 3PX -0.00772 0.02212 0.01904 0.06918 -0.00866 112 3PY 0.00434 -0.00394 -0.01491 -0.02521 0.01137 113 3PZ -0.01017 0.01787 0.00810 -0.00859 0.01155 114 4S -0.12094 0.16033 0.28161 0.12717 0.17074 115 4PX -0.05377 0.09529 0.16258 0.07162 0.09349 116 4PY -0.04598 -0.04283 0.01908 -0.07046 0.04321 117 4PZ -0.02544 0.01585 0.02548 -0.04602 0.06308 118 5XX 0.00803 0.02565 0.03858 -0.00084 0.00592 119 5YY -0.02275 -0.07069 -0.04348 -0.00550 -0.06418 120 5ZZ 0.00097 -0.06946 -0.06159 -0.02272 -0.08471 121 5XY -0.02544 0.01239 0.01439 -0.06322 -0.01342 122 5XZ -0.00588 0.04084 0.01170 -0.05976 0.03601 123 5YZ 0.00117 -0.00375 -0.00802 -0.01678 0.02400 124 15 H 1S -0.16927 0.00338 -0.01022 -0.14360 0.04380 125 2S 0.04308 0.01266 0.01814 -0.06319 0.03272 126 16 H 1S -0.13782 -0.07653 0.01375 0.09926 -0.01137 127 2S 0.08208 0.00138 0.01871 -0.07359 0.04112 121 122 123 124 125 V V V V V Eigenvalues -- 3.94139 4.14926 4.17480 4.29372 4.39032 1 1 C 1S -0.06139 0.28006 0.08076 0.17788 0.02915 2 2S 0.66171 -1.54561 -0.42529 -0.91900 -0.06479 3 2PX -0.04209 -0.02201 0.06692 -0.00811 0.03664 4 2PY -0.09504 -0.02534 0.01130 -0.02710 0.01753 5 2PZ 0.01376 -0.00261 -0.00943 -0.00674 -0.00894 6 3S -0.28326 -0.95767 -0.25208 -0.96858 -0.24835 7 3PX -0.03143 -0.00296 -0.21300 0.21701 -0.26050 8 3PY 0.24529 -0.05036 -0.09587 0.18673 -0.07086 9 3PZ -0.17966 -0.07111 0.10549 0.12912 -0.04604 10 4XX -0.31039 0.94007 0.35646 0.64952 0.18437 11 4YY -0.28404 1.02963 0.21144 0.66133 -0.01347 12 4ZZ -0.27236 1.08198 0.31569 0.66575 0.07338 13 4XY 0.07887 -0.01665 -0.04683 -0.01191 -0.04757 14 4XZ 0.00971 -0.01143 0.05054 -0.01958 0.06233 15 4YZ -0.02119 0.04859 0.02411 0.00067 0.06529 16 2 C 1S -0.13729 0.19401 0.23199 0.00987 0.29083 17 2S 0.88557 -0.98536 -1.04948 -0.18920 -1.57784 18 2PX -0.06194 -0.01891 0.05215 0.02251 0.04915 19 2PY 0.07975 -0.04583 -0.02177 -0.04960 -0.01536 20 2PZ 0.00552 -0.01015 -0.01876 0.01229 -0.04789 21 3S -0.72975 -1.25815 -1.40577 0.66887 -1.90336 22 3PX -0.37598 -0.04372 -0.16585 0.09570 -0.06767 23 3PY 0.77891 0.29689 -0.03861 -0.02146 0.07629 24 3PZ 0.23048 0.18931 -0.04475 -0.25581 0.11044 25 4XX -0.51629 0.67632 0.74153 0.13953 1.12628 26 4YY -0.45937 0.71353 0.86896 -0.03527 1.21518 27 4ZZ -0.52358 0.73740 0.87593 0.02890 1.10611 28 4XY 0.05403 -0.07368 -0.02009 -0.02410 -0.04805 29 4XZ 0.02670 0.01431 -0.03596 0.05145 -0.00505 30 4YZ 0.03838 0.08129 0.02135 0.02463 0.06703 31 3 O 1S -0.50818 -0.17757 -0.00391 0.10374 -0.16797 32 2S -0.43554 -0.21078 -0.02555 0.11423 -0.12498 33 2PX -0.10414 -0.01450 0.07467 0.01290 -0.05305 34 2PY -0.11832 -0.10125 -0.04299 0.03446 -0.08873 35 2PZ -0.11421 -0.05375 -0.00562 0.02216 -0.06190 36 3S 5.76898 2.21991 0.11469 -1.34325 2.23709 37 3PX 0.45652 0.09922 0.01245 0.07951 0.11977 38 3PY 0.69611 0.26768 0.00691 -0.21580 0.17847 39 3PZ 0.62585 0.13973 0.01094 -0.08002 0.08144 40 4XX -1.54393 -0.55698 0.13954 0.40621 -0.73602 41 4YY -1.59352 -0.62769 -0.13243 0.32643 -0.64139 42 4ZZ -1.74814 -0.65559 -0.02624 0.35937 -0.55040 43 4XY -0.10619 0.03804 0.02389 0.01559 0.10657 44 4XZ 0.04779 0.02080 0.10154 0.01640 -0.02496 45 4YZ 0.15290 -0.04651 -0.05360 -0.02711 -0.07795 46 4 C 1S -0.10074 -0.00682 -0.27189 -0.16040 0.28688 47 2S 0.74751 -0.05392 1.45593 0.88760 -1.55804 48 2PX 0.09896 0.00702 0.08297 0.02513 -0.03182 49 2PY -0.01484 -0.04764 -0.00666 -0.02673 0.05686 50 2PZ -0.00231 0.00096 -0.00550 0.01229 -0.02839 51 3S -0.88345 -0.06253 1.11491 0.85222 -1.96650 52 3PX 0.67611 0.22339 -0.05759 -0.07369 0.09084 53 3PY -0.04613 0.14686 0.06343 0.03616 -0.12203 54 3PZ 0.09291 0.11266 0.13649 0.07241 0.06730 55 4XX -0.34220 0.02012 -1.04370 -0.66287 1.22991 56 4YY -0.41426 -0.02019 -0.94436 -0.59887 1.08626 57 4ZZ -0.39799 -0.01958 -1.02246 -0.61520 1.07846 58 4XY 0.07742 -0.03703 0.06185 -0.00468 0.01809 59 4XZ 0.05748 0.02708 -0.04906 -0.03151 0.03821 60 4YZ 0.00332 0.05198 -0.04825 -0.00310 0.00571 61 5 C 1S -0.04936 0.13973 -0.29864 -0.06248 -0.01930 62 2S 0.52967 -0.75087 1.64893 0.21847 0.15811 63 2PX -0.06549 -0.00791 0.01525 0.02144 0.00939 64 2PY -0.07280 -0.06506 -0.02062 -0.03306 0.04838 65 2PZ 0.00979 -0.00684 0.00635 0.01151 -0.00510 66 3S -0.16248 -0.52101 1.12551 0.42939 0.07483 67 3PX 0.19816 0.01596 0.01890 -0.13577 -0.01378 68 3PY 0.04015 0.14904 0.04544 0.10079 -0.29973 69 3PZ -0.13694 -0.07641 -0.09354 -0.05780 -0.07086 70 4XX -0.28607 0.52814 -1.10638 -0.17998 -0.11302 71 4YY -0.19371 0.44560 -1.03311 -0.20578 -0.07735 72 4ZZ -0.21022 0.51737 -1.14928 -0.21613 -0.09022 73 4XY 0.05283 0.06872 0.04381 0.05731 -0.10449 74 4XZ -0.00771 0.04115 -0.03881 -0.01567 0.02377 75 4YZ -0.00147 -0.04519 -0.01630 -0.04551 0.09558 76 6 C 1S -0.00672 0.28247 -0.13961 0.08849 -0.23326 77 2S -0.26068 -1.68118 0.75624 -0.33855 0.99967 78 2PX -0.01205 0.02548 0.05783 0.01794 0.04014 79 2PY 0.00007 -0.01408 -0.03891 -0.02387 0.05202 80 2PZ -0.04894 -0.00836 -0.01053 0.01011 -0.00799 81 3S 0.52860 -0.89076 0.58335 -0.68005 1.79613 82 3PX -0.23317 -0.14203 -0.13131 0.05687 -0.18787 83 3PY -0.34530 -0.07184 0.09466 0.10649 -0.27954 84 3PZ 0.19245 0.07324 0.01535 -0.03444 0.11447 85 4XX 0.07864 0.97934 -0.56618 0.22624 -0.85759 86 4YY 0.06651 1.09363 -0.42312 0.32584 -0.79525 87 4ZZ 0.06137 1.11207 -0.52638 0.31679 -0.83173 88 4XY 0.02683 0.04732 -0.05718 -0.02541 0.05209 89 4XZ 0.03240 -0.02832 -0.02745 -0.03050 -0.01271 90 4YZ 0.04734 -0.02980 0.05332 0.01312 -0.00935 91 7 H 1S 0.01964 -0.10079 0.04083 -0.00730 0.01737 92 2S 0.13248 0.32759 -0.13374 0.04249 -0.10742 93 8 H 1S -0.10352 -0.12712 0.04616 -0.00187 -0.01491 94 2S -0.07452 0.25641 -0.15792 0.14617 -0.36246 95 9 H 1S 0.03342 -0.04882 0.10083 -0.00893 0.00252 96 2S -0.04326 0.10898 -0.36732 -0.11782 -0.03832 97 10 H 1S 0.07517 -0.04349 0.09797 0.01425 0.01229 98 2S -0.16500 0.12981 -0.27458 0.00065 -0.01487 99 11 H 1S 0.13125 0.00862 0.06663 0.01643 -0.01574 100 2S 0.03269 -0.05424 -0.35402 -0.21579 0.34352 101 12 H 1S 0.13635 0.00974 0.09622 0.03522 -0.02622 102 2S -0.02481 0.08134 -0.21573 -0.13984 0.30425 103 13 H 1S 0.14845 -0.04682 -0.04707 -0.00260 -0.02035 104 2S -0.04067 0.20269 0.35064 0.00592 0.32726 105 14 Cl 1S 0.02799 -0.04183 -0.05100 0.14351 0.05124 106 2S -0.12339 0.19553 0.23863 -0.68692 -0.24097 107 2PX -0.01182 -0.00520 -0.00271 0.02067 0.00335 108 2PY 0.00470 0.00018 -0.00142 -0.00066 0.00064 109 2PZ -0.00227 0.00063 -0.00106 0.00251 0.00109 110 3S 0.86643 -1.34393 -1.63416 4.63377 1.66166 111 3PX 0.04992 0.05118 0.03609 -0.10333 0.02911 112 3PY -0.02824 -0.00491 0.00752 0.00252 -0.00519 113 3PZ 0.00483 0.00467 0.01198 -0.01126 0.00549 114 4S -0.06342 0.16900 0.08976 0.14022 0.28732 115 4PX -0.04204 0.10667 0.06335 0.09028 0.16860 116 4PY -0.04378 -0.01321 -0.01607 0.01390 0.00366 117 4PZ -0.03125 -0.00124 -0.00058 0.02252 0.02365 118 5XX -0.32419 0.60462 0.72477 -2.12190 -0.74904 119 5YY -0.38543 0.60392 0.73369 -2.07938 -0.72999 120 5ZZ -0.36490 0.59575 0.72823 -2.09677 -0.72765 121 5XY -0.01410 0.00278 -0.00314 0.00606 0.00516 122 5XZ 0.00915 -0.01605 -0.00861 -0.00199 -0.01405 123 5YZ -0.02651 -0.01248 0.00150 0.00025 -0.00427 124 15 H 1S 0.04800 -0.11688 -0.03434 -0.00220 0.00891 125 2S -0.07437 0.27791 0.15003 0.23809 0.01253 126 16 H 1S 0.09290 -0.08534 -0.02726 -0.04563 0.01021 127 2S -0.16899 0.26409 0.03534 0.14660 0.01713 126 127 V V Eigenvalues -- 4.51375 4.54527 1 1 C 1S 0.27220 0.27997 2 2S -1.15936 -1.44457 3 2PX 0.03544 0.03789 4 2PY -0.07338 -0.07295 5 2PZ 0.01185 0.04002 6 3S -2.62783 -2.55706 7 3PX -0.11061 -0.22386 8 3PY 0.53799 0.18803 9 3PZ -0.07966 -0.12809 10 4XX 0.99164 1.20932 11 4YY 1.01631 1.09244 12 4ZZ 0.95143 1.00744 13 4XY 0.09590 0.04095 14 4XZ -0.04566 0.02941 15 4YZ -0.04534 -0.02740 16 2 C 1S -0.25088 -0.13316 17 2S 0.99579 0.80235 18 2PX -0.08570 -0.03691 19 2PY 0.00133 0.01927 20 2PZ 0.02957 0.05507 21 3S 2.51059 0.87266 22 3PX 0.53965 -0.13581 23 3PY 0.24968 0.31453 24 3PZ -0.06119 -0.07639 25 4XX -0.84393 -0.57620 26 4YY -1.03725 -0.62346 27 4ZZ -0.84748 -0.50460 28 4XY -0.04797 -0.03266 29 4XZ 0.02556 0.04595 30 4YZ 0.02902 0.05197 31 3 O 1S 0.00853 -0.06212 32 2S 0.03197 -0.19257 33 2PX -0.02779 -0.02566 34 2PY 0.03162 -0.02492 35 2PZ 0.00767 -0.01004 36 3S -0.17151 0.85805 37 3PX -0.00463 0.14103 38 3PY -0.04336 0.22908 39 3PZ -0.00879 0.16110 40 4XX -0.10791 -0.14560 41 4YY 0.13705 -0.11742 42 4ZZ 0.05524 -0.23300 43 4XY -0.04650 -0.00559 44 4XZ -0.11331 0.00195 45 4YZ 0.09195 0.05507 46 4 C 1S 0.25430 -0.08066 47 2S -1.10745 0.59565 48 2PX -0.04087 0.03414 49 2PY 0.09052 -0.02248 50 2PZ -0.01241 0.03968 51 3S -2.40682 0.42118 52 3PX -0.06340 0.23330 53 3PY -0.61213 -0.06118 54 3PZ -0.06447 -0.12411 55 4XX 1.00866 -0.37731 56 4YY 0.96519 -0.42559 57 4ZZ 0.87060 -0.32640 58 4XY 0.11650 -0.01957 59 4XZ -0.03312 0.04121 60 4YZ -0.05197 0.04626 61 5 C 1S -0.32389 0.22826 62 2S 1.45935 -1.23612 63 2PX 0.09193 -0.05997 64 2PY -0.00159 0.00107 65 2PZ -0.03097 0.04194 66 3S 2.96751 -2.00652 67 3PX -0.51064 0.15021 68 3PY -0.08467 -0.12889 69 3PZ 0.17366 -0.11133 70 4XX -1.14988 0.89427 71 4YY -1.30614 1.02281 72 4ZZ -1.13998 0.84005 73 4XY -0.06329 -0.03210 74 4XZ 0.02275 -0.04088 75 4YZ 0.03906 0.05044 76 6 C 1S 0.03317 -0.33069 77 2S -0.17602 1.65962 78 2PX 0.01149 0.05114 79 2PY -0.02211 0.07687 80 2PZ -0.00437 0.02849 81 3S -0.27103 2.99650 82 3PX -0.32703 -0.28347 83 3PY 0.25615 -0.31697 84 3PZ 0.01359 -0.03515 85 4XX 0.04001 -1.37608 86 4YY 0.22654 -1.30111 87 4ZZ 0.13258 -1.17819 88 4XY -0.05323 0.08269 89 4XZ -0.07193 -0.00586 90 4YZ 0.06701 -0.03534 91 7 H 1S -0.00280 0.01849 92 2S 0.02434 -0.31043 93 8 H 1S 0.00539 -0.05007 94 2S 0.04525 -0.38297 95 9 H 1S -0.03681 0.01404 96 2S -0.37424 0.24053 97 10 H 1S 0.00075 -0.00475 98 2S -0.23965 0.26882 99 11 H 1S 0.07317 0.03657 100 2S 0.34623 -0.00363 101 12 H 1S -0.02529 0.01586 102 2S 0.14548 -0.17644 103 13 H 1S -0.07221 0.02257 104 2S -0.33455 -0.07348 105 14 Cl 1S -0.01557 -0.01495 106 2S 0.07577 0.07338 107 2PX -0.00053 -0.00114 108 2PY 0.00047 -0.00082 109 2PZ 0.00038 -0.00049 110 3S -0.50630 -0.49057 111 3PX -0.02714 -0.01858 112 3PY -0.00603 0.00039 113 3PZ -0.00900 -0.00352 114 4S -0.15011 -0.21600 115 4PX -0.09968 -0.11996 116 4PY 0.00510 -0.02820 117 4PZ 0.00722 -0.03089 118 5XX 0.22494 0.22653 119 5YY 0.22900 0.22575 120 5ZZ 0.22471 0.21895 121 5XY 0.00723 -0.00124 122 5XZ 0.01141 0.00292 123 5YZ -0.00959 -0.01096 124 15 H 1S 0.04046 0.01683 125 2S 0.33694 0.30371 126 16 H 1S -0.00282 -0.00358 127 2S 0.17794 0.31527 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05175 2 2S -0.05426 0.30649 3 2PX 0.00229 0.00047 0.38901 4 2PY -0.00288 0.00150 -0.00956 0.39288 5 2PZ 0.00287 -0.00216 0.00066 0.01141 0.40854 6 3S -0.19410 0.29646 -0.02309 -0.01626 -0.01153 7 3PX 0.00135 -0.00447 0.17828 0.00800 -0.00238 8 3PY 0.00198 0.00324 0.00239 0.16927 0.00712 9 3PZ -0.00127 0.00182 -0.00144 0.00290 0.18960 10 4XX -0.01523 -0.00599 0.01308 -0.00011 0.00718 11 4YY -0.01692 -0.00257 -0.01171 0.00139 0.01260 12 4ZZ -0.01811 -0.00009 -0.00431 0.00339 -0.02301 13 4XY 0.00155 -0.00303 -0.00153 -0.01596 -0.00212 14 4XZ 0.00002 -0.00019 0.00790 -0.00227 -0.00755 15 4YZ -0.00084 0.00193 -0.00205 0.01376 0.00339 16 2 C 1S 0.01109 -0.02312 0.03192 0.06042 -0.02153 17 2S -0.02180 0.03889 -0.07329 -0.13112 0.04816 18 2PX -0.02780 0.05591 -0.03283 -0.11886 0.04950 19 2PY -0.05224 0.10260 -0.12914 -0.21805 0.10074 20 2PZ 0.02553 -0.05245 0.06103 0.10850 -0.02942 21 3S 0.00806 0.00670 -0.04442 -0.13015 0.03848 22 3PX -0.00416 0.01568 -0.00482 -0.04700 0.01695 23 3PY -0.00293 0.01419 -0.04852 -0.06723 0.05346 24 3PZ 0.00348 -0.01175 0.01517 0.03710 -0.00793 25 4XX 0.00058 -0.00196 0.01208 0.00179 0.00104 26 4YY -0.00472 0.00785 -0.00881 0.00301 0.00585 27 4ZZ 0.00216 -0.00530 0.00266 0.00626 -0.01109 28 4XY -0.00451 0.00855 0.00181 -0.01025 0.00488 29 4XZ 0.00125 -0.00210 -0.00064 0.00192 0.00367 30 4YZ 0.00354 -0.00655 0.00550 0.00922 0.00649 31 3 O 1S -0.00146 0.00337 -0.00007 -0.00759 -0.00395 32 2S 0.00324 -0.00823 0.00199 0.02002 0.00618 33 2PX 0.00405 -0.00823 0.01269 0.01511 -0.01169 34 2PY 0.02164 -0.04514 0.02685 0.09133 -0.00902 35 2PZ -0.00949 0.02416 -0.02650 -0.02505 -0.00268 36 3S 0.00328 -0.00405 -0.00725 0.03422 0.03206 37 3PX 0.00487 -0.00851 0.02106 0.01826 -0.01860 38 3PY 0.01637 -0.03374 0.01651 0.07811 -0.00064 39 3PZ -0.00890 0.02210 -0.02763 -0.02570 0.00426 40 4XX 0.00033 -0.00141 0.00175 0.00338 -0.00172 41 4YY -0.00050 0.00040 -0.00090 -0.00483 0.00075 42 4ZZ -0.00046 0.00011 0.00019 0.00070 -0.00287 43 4XY 0.00043 -0.00063 0.00098 0.00122 -0.00089 44 4XZ -0.00033 0.00067 -0.00080 -0.00108 0.00057 45 4YZ 0.00035 -0.00064 -0.00003 0.00147 0.00074 46 4 C 1S -0.00162 0.00275 0.00552 -0.00326 0.00131 47 2S 0.00353 -0.00396 -0.01089 0.00843 -0.00577 48 2PX -0.00020 0.00036 -0.00736 -0.00618 0.00310 49 2PY 0.00548 -0.01027 -0.02086 0.01116 -0.00581 50 2PZ -0.00165 0.00639 0.00599 -0.00537 0.00635 51 3S 0.00334 -0.01118 -0.02909 0.00619 0.01318 52 3PX 0.00232 -0.00335 0.00493 0.01009 0.00002 53 3PY 0.00446 -0.01201 -0.00906 0.01294 0.00033 54 3PZ -0.00266 0.00679 0.00709 -0.01109 0.00726 55 4XX -0.00055 0.00146 0.00057 -0.00126 -0.00023 56 4YY 0.00002 -0.00031 -0.00064 -0.00006 0.00042 57 4ZZ 0.00040 -0.00071 0.00058 0.00127 -0.00049 58 4XY -0.00057 0.00137 -0.00221 -0.00309 0.00027 59 4XZ 0.00033 -0.00083 0.00088 0.00134 0.00005 60 4YZ -0.00028 0.00068 0.00042 -0.00082 -0.00004 61 5 C 1S -0.00209 0.00361 0.01082 -0.00407 -0.00341 62 2S 0.00357 -0.01076 -0.02740 0.00903 0.00683 63 2PX -0.00832 0.02000 0.03940 -0.00579 0.00090 64 2PY 0.00787 -0.02135 -0.02670 0.02436 0.00544 65 2PZ -0.00162 0.00252 -0.00437 0.00653 -0.01146 66 3S 0.00306 -0.00025 -0.04578 0.02125 0.02697 67 3PX -0.00669 0.01037 0.01820 -0.00988 0.00896 68 3PY 0.00801 -0.01773 -0.02209 0.03918 0.01054 69 3PZ -0.00287 0.00432 -0.00997 0.00566 -0.01474 70 4XX -0.00144 0.00299 0.00831 -0.00125 -0.00002 71 4YY 0.00017 -0.00102 -0.00233 0.00028 -0.00020 72 4ZZ 0.00034 -0.00120 -0.00322 0.00044 -0.00022 73 4XY 0.00111 -0.00213 -0.00728 0.00126 -0.00115 74 4XZ -0.00017 0.00030 0.00044 0.00012 -0.00121 75 4YZ 0.00045 -0.00110 -0.00189 0.00066 -0.00025 76 6 C 1S 0.01025 -0.01881 -0.06146 0.00475 -0.01398 77 2S -0.01842 0.02970 0.12430 -0.00577 0.02858 78 2PX 0.06180 -0.12762 -0.30296 0.01186 -0.06864 79 2PY -0.00050 0.00391 0.01397 0.00860 0.00326 80 2PZ 0.01372 -0.02855 -0.07111 -0.00014 -0.00834 81 3S 0.00422 0.00669 0.13032 -0.03388 0.03554 82 3PX 0.01297 -0.03863 -0.14328 -0.00070 -0.03787 83 3PY 0.00115 -0.00033 0.00191 0.00788 0.00421 84 3PZ 0.00496 -0.01173 -0.03011 0.00370 -0.00271 85 4XX -0.00645 0.01148 0.00772 -0.00048 0.00543 86 4YY 0.00207 -0.00484 -0.00865 0.00169 0.00024 87 4ZZ 0.00198 -0.00458 -0.00636 0.00077 -0.00740 88 4XY 0.00064 -0.00096 -0.00068 -0.01091 -0.00019 89 4XZ -0.00209 0.00381 0.00516 -0.00050 -0.00908 90 4YZ 0.00010 -0.00028 -0.00100 -0.00033 0.00064 91 7 H 1S 0.00836 -0.01860 -0.02888 -0.01395 0.00402 92 2S 0.00960 -0.01910 -0.05586 -0.02939 0.00971 93 8 H 1S 0.00782 -0.01986 -0.02599 -0.00179 -0.02623 94 2S 0.01022 -0.02254 -0.04787 0.00389 -0.06116 95 9 H 1S 0.00310 -0.00684 -0.01410 -0.00040 0.00672 96 2S 0.00264 -0.00703 -0.01413 0.00119 -0.01285 97 10 H 1S -0.00733 0.01601 0.03757 -0.00229 0.00085 98 2S -0.00716 0.01812 0.06603 -0.00306 -0.00526 99 11 H 1S 0.00216 -0.00175 0.00338 0.00488 0.00042 100 2S 0.00421 -0.00759 0.00799 0.01530 -0.00787 101 12 H 1S -0.00008 -0.00041 0.00372 0.00270 0.00031 102 2S 0.00045 -0.00285 0.00652 0.00649 0.00278 103 13 H 1S 0.01130 -0.02599 0.01632 0.03040 -0.03155 104 2S 0.01578 -0.03333 0.02706 0.06166 -0.06701 105 14 Cl 1S 0.00077 -0.00109 0.00378 0.00129 0.00056 106 2S -0.00335 0.00504 -0.01582 -0.00558 -0.00223 107 2PX -0.00669 0.01071 -0.02545 -0.02029 0.00077 108 2PY -0.00719 0.01356 -0.01755 -0.00902 0.00595 109 2PZ 0.00330 -0.00457 0.00203 0.00806 0.00554 110 3S 0.00755 -0.01366 0.04209 0.01355 0.00714 111 3PX 0.01681 -0.03266 0.07019 0.05479 -0.00032 112 3PY 0.01888 -0.03665 0.04824 0.02354 -0.01609 113 3PZ -0.00887 0.01192 -0.00544 -0.02188 -0.01459 114 4S 0.00044 0.00035 0.01728 0.00600 0.00417 115 4PX 0.00730 -0.01303 0.04509 0.03259 0.00198 116 4PY 0.01274 -0.02509 0.03697 0.02662 -0.01587 117 4PZ -0.00725 0.01198 -0.00611 -0.01990 -0.00423 118 5XX 0.00032 -0.00111 -0.00168 -0.00383 0.00164 119 5YY -0.00093 0.00183 -0.00179 0.00049 0.00158 120 5ZZ 0.00024 -0.00083 0.00380 0.00272 -0.00235 121 5XY -0.00147 0.00286 -0.00846 -0.00765 0.00207 122 5XZ 0.00140 -0.00297 0.00404 0.00518 -0.00081 123 5YZ -0.00011 0.00002 -0.00074 -0.00133 0.00281 124 15 H 1S -0.05396 0.10304 -0.03329 0.01188 -0.26485 125 2S -0.00474 0.01815 -0.02080 0.01946 -0.21987 126 16 H 1S -0.05405 0.10319 -0.11036 0.21473 0.11680 127 2S -0.00603 0.01895 -0.08692 0.19098 0.09762 6 7 8 9 10 6 3S 0.35479 7 3PX -0.01872 0.10038 8 3PY -0.01914 0.00620 0.08114 9 3PZ 0.00466 -0.00402 0.00115 0.09410 10 4XX -0.00661 0.00500 0.00019 0.00302 0.00119 11 4YY -0.00143 -0.00451 0.00081 0.00548 -0.00008 12 4ZZ 0.00178 -0.00160 0.00119 -0.01029 -0.00056 13 4XY -0.00318 -0.00087 -0.00652 -0.00100 0.00007 14 4XZ -0.00051 0.00307 -0.00089 -0.00343 0.00009 15 4YZ 0.00180 -0.00063 0.00566 0.00157 0.00000 16 2 C 1S 0.01489 0.00536 0.00822 -0.00298 0.00037 17 2S -0.00582 -0.01915 -0.03310 0.01053 -0.00187 18 2PX 0.06310 -0.02071 -0.04881 0.02303 -0.00653 19 2PY 0.11306 -0.06265 -0.10385 0.05178 -0.00272 20 2PZ -0.07632 0.04005 0.05069 -0.01445 -0.00011 21 3S -0.04890 -0.00504 -0.02423 0.00594 0.00044 22 3PX 0.00984 -0.00757 -0.01420 0.00986 -0.00286 23 3PY -0.00128 -0.01472 -0.03075 0.01972 -0.00027 24 3PZ -0.00842 0.00782 0.01302 -0.00752 -0.00038 25 4XX -0.00245 0.00648 0.00103 -0.00103 0.00077 26 4YY 0.01386 -0.00859 0.00008 0.00392 -0.00030 27 4ZZ -0.00998 0.00447 0.00320 -0.00463 -0.00026 28 4XY 0.01231 0.00128 -0.00548 0.00437 -0.00001 29 4XZ -0.00353 -0.00254 0.00217 0.00276 0.00034 30 4YZ -0.00814 0.00457 0.00391 0.00305 0.00027 31 3 O 1S -0.00514 0.00016 0.00321 -0.00526 -0.00026 32 2S 0.00762 -0.00135 -0.00316 0.00889 0.00073 33 2PX -0.04064 0.03827 0.01943 -0.02898 -0.00073 34 2PY -0.12705 0.06885 0.06614 -0.03568 -0.00282 35 2PZ 0.07661 -0.09109 0.00791 -0.00904 0.00006 36 3S 0.02654 0.00065 -0.01735 0.02401 0.00098 37 3PX -0.03226 0.03476 0.01834 -0.02426 -0.00041 38 3PY -0.08641 0.04944 0.04743 -0.02260 -0.00162 39 3PZ 0.06248 -0.06957 -0.00043 -0.00330 0.00013 40 4XX -0.00215 0.00130 0.00224 -0.00097 0.00018 41 4YY -0.00291 0.00184 -0.00067 -0.00088 -0.00018 42 4ZZ 0.00123 -0.00334 0.00149 -0.00113 0.00001 43 4XY -0.00272 0.00180 0.00111 -0.00169 -0.00015 44 4XZ 0.00067 -0.00123 0.00029 -0.00025 -0.00001 45 4YZ -0.00196 -0.00052 0.00214 -0.00086 -0.00009 46 4 C 1S 0.00633 0.00304 -0.00468 0.00124 0.00002 47 2S -0.01739 -0.00856 0.01257 -0.00561 0.00017 48 2PX 0.00320 -0.00771 -0.00719 0.01084 -0.00052 49 2PY -0.02398 -0.01968 0.00641 -0.01002 -0.00043 50 2PZ -0.01050 0.00259 0.00065 0.01053 0.00047 51 3S -0.02788 -0.01559 0.01344 0.00169 0.00068 52 3PX -0.00850 0.00889 0.00396 0.00010 -0.00029 53 3PY -0.02506 -0.00425 0.00879 -0.00537 -0.00018 54 3PZ 0.00715 -0.00287 -0.00335 0.00546 0.00055 55 4XX 0.00461 -0.00105 -0.00043 -0.00072 -0.00004 56 4YY 0.00017 -0.00072 0.00000 0.00014 0.00003 57 4ZZ -0.00357 0.00208 0.00017 0.00074 -0.00004 58 4XY 0.00457 -0.00334 -0.00238 0.00142 0.00009 59 4XZ -0.00257 0.00337 0.00017 -0.00034 0.00003 60 4YZ 0.00205 -0.00007 -0.00015 0.00008 0.00001 61 5 C 1S 0.00331 0.01026 -0.00256 -0.00434 -0.00068 62 2S -0.00039 -0.02091 0.00164 0.00693 0.00075 63 2PX 0.03964 0.04831 0.00504 0.00257 -0.00199 64 2PY -0.02596 -0.00703 0.00818 -0.00013 0.00269 65 2PZ 0.01948 -0.00220 0.01349 -0.01497 0.00116 66 3S 0.02923 -0.03853 0.00119 0.02061 0.00025 67 3PX 0.01824 0.01570 0.00117 0.00470 -0.00042 68 3PY -0.03014 0.00466 0.01737 0.00145 0.00054 69 3PZ 0.01567 -0.00524 0.00443 -0.00853 0.00010 70 4XX 0.00366 0.00557 0.00044 -0.00056 0.00005 71 4YY -0.00144 -0.00216 0.00020 -0.00045 0.00027 72 4ZZ -0.00239 -0.00188 -0.00058 0.00080 -0.00023 73 4XY -0.00224 -0.00338 0.00058 -0.00069 -0.00031 74 4XZ 0.00124 0.00143 0.00019 -0.00055 -0.00009 75 4YZ -0.00118 -0.00110 0.00009 -0.00031 0.00002 76 6 C 1S 0.00805 -0.01204 0.00124 -0.00344 -0.00633 77 2S -0.00104 0.03734 -0.00157 0.00911 0.01109 78 2PX -0.11398 -0.13846 -0.00038 -0.03447 -0.00581 79 2PY -0.01218 0.01300 0.00675 0.00075 0.00162 80 2PZ -0.03292 -0.03944 -0.00254 -0.00166 -0.00544 81 3S -0.02555 0.02065 -0.00866 0.00957 0.01249 82 3PX -0.02456 -0.06144 -0.00457 -0.01786 -0.00372 83 3PY -0.00797 0.00484 0.00321 0.00210 0.00081 84 3PZ -0.01394 -0.01262 0.00010 -0.00242 -0.00247 85 4XX 0.01190 0.00454 0.00028 0.00266 -0.00003 86 4YY -0.00430 -0.00412 0.00074 -0.00015 0.00000 87 4ZZ -0.00543 -0.00312 -0.00018 -0.00311 -0.00040 88 4XY -0.00172 -0.00108 -0.00470 -0.00021 0.00015 89 4XZ 0.00379 0.00220 -0.00011 -0.00422 -0.00016 90 4YZ 0.00011 -0.00076 -0.00051 0.00056 -0.00013 91 7 H 1S -0.03124 -0.01732 -0.00490 -0.00147 0.00440 92 2S -0.02096 -0.02629 -0.01214 0.00264 0.00137 93 8 H 1S -0.03477 -0.02275 -0.00323 -0.01191 -0.00056 94 2S -0.03322 -0.02554 -0.00144 -0.02511 -0.00366 95 9 H 1S -0.01515 -0.01016 -0.00844 0.01163 -0.00095 96 2S -0.02096 -0.00447 -0.00760 0.00211 -0.00170 97 10 H 1S 0.03356 0.03468 0.00606 0.00021 -0.00041 98 2S 0.02441 0.05421 0.00668 -0.00559 0.00002 99 11 H 1S -0.02450 0.00861 0.00497 0.00545 0.00017 100 2S -0.03661 0.02082 0.00510 0.00312 -0.00035 101 12 H 1S 0.00402 0.00489 0.00408 0.00044 0.00002 102 2S 0.00109 0.00543 0.00530 -0.00050 -0.00002 103 13 H 1S -0.06769 0.02708 0.02518 -0.01748 -0.00139 104 2S -0.07544 0.03433 0.03372 -0.02750 -0.00184 105 14 Cl 1S -0.00319 0.00340 0.00237 0.00048 0.00020 106 2S 0.01258 -0.01294 -0.00840 -0.00214 -0.00102 107 2PX 0.04547 -0.01954 -0.02699 0.00027 -0.00402 108 2PY 0.06131 0.00207 -0.00888 0.02085 -0.00239 109 2PZ -0.04404 -0.01280 0.02694 0.01669 -0.00003 110 3S -0.02089 0.01968 0.01070 0.00351 0.00221 111 3PX -0.09428 0.03660 0.05462 -0.00549 0.01065 112 3PY -0.15732 -0.01512 0.01919 -0.05106 0.00683 113 3PZ 0.11854 0.03482 -0.06880 -0.04225 -0.00006 114 4S 0.00520 0.00321 -0.00033 0.00494 -0.00097 115 4PX -0.03819 0.01945 0.02646 0.00070 0.00413 116 4PY -0.09170 -0.00275 0.01765 -0.03149 0.00387 117 4PZ 0.07449 0.01506 -0.04198 -0.02063 -0.00053 118 5XX -0.00565 0.00016 0.00084 -0.00013 0.00073 119 5YY 0.00361 -0.00194 -0.00039 0.00113 -0.00025 120 5ZZ -0.00028 0.00277 0.00068 -0.00134 -0.00015 121 5XY 0.00097 -0.00465 -0.00320 -0.00003 -0.00013 122 5XZ -0.00407 0.00356 0.00230 -0.00163 0.00037 123 5YZ -0.00065 -0.00024 -0.00081 0.00103 0.00007 124 15 H 1S 0.10836 -0.01469 0.00393 -0.12090 -0.00793 125 2S 0.01199 -0.00436 0.00816 -0.09796 -0.00597 126 16 H 1S 0.09725 -0.04502 0.09189 0.05359 -0.00349 127 2S 0.00829 -0.02799 0.08008 0.04077 -0.00180 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00052 0.00180 13 4XY -0.00006 -0.00003 0.00114 14 4XZ -0.00053 0.00043 0.00008 0.00062 15 4YZ 0.00021 -0.00016 -0.00059 -0.00012 0.00067 16 2 C 1S -0.00382 0.00077 -0.00410 0.00172 0.00324 17 2S 0.00712 -0.00269 0.00848 -0.00349 -0.00657 18 2PX 0.00575 -0.00205 0.00084 -0.00072 -0.00421 19 2PY 0.00130 -0.00542 0.00891 -0.00454 -0.00579 20 2PZ -0.00539 0.00876 -0.00472 -0.00189 -0.00413 21 3S 0.00506 -0.00327 0.00999 -0.00315 -0.00682 22 3PX 0.00174 -0.00022 0.00003 0.00013 -0.00215 23 3PY 0.00217 -0.00337 0.00355 -0.00241 -0.00165 24 3PZ -0.00135 0.00296 -0.00210 -0.00123 -0.00175 25 4XX -0.00039 -0.00052 -0.00002 0.00034 0.00031 26 4YY 0.00053 -0.00032 -0.00030 -0.00014 0.00042 27 4ZZ -0.00051 0.00111 -0.00020 0.00003 -0.00029 28 4XY -0.00030 -0.00020 0.00027 -0.00007 -0.00032 29 4XZ -0.00015 -0.00016 0.00009 -0.00004 0.00005 30 4YZ 0.00048 -0.00046 -0.00040 0.00000 0.00043 31 3 O 1S -0.00097 -0.00004 -0.00004 0.00020 -0.00029 32 2S 0.00186 0.00028 -0.00001 -0.00012 0.00083 33 2PX -0.00152 0.00039 -0.00101 0.00024 0.00044 34 2PY 0.01034 -0.00285 -0.00408 0.00129 0.00491 35 2PZ 0.00150 -0.00091 0.00127 0.00123 -0.00170 36 3S 0.00124 -0.00029 -0.00057 -0.00164 0.00163 37 3PX -0.00066 0.00045 -0.00060 0.00073 0.00065 38 3PY 0.00642 -0.00188 -0.00365 0.00040 0.00389 39 3PZ 0.00108 -0.00128 0.00135 0.00070 -0.00100 40 4XX -0.00020 0.00005 -0.00007 0.00009 0.00015 41 4YY 0.00056 -0.00027 0.00015 0.00004 -0.00006 42 4ZZ -0.00020 0.00028 0.00000 0.00011 -0.00016 43 4XY 0.00006 0.00000 -0.00015 0.00004 0.00006 44 4XZ 0.00003 -0.00009 0.00003 0.00003 0.00003 45 4YZ 0.00037 -0.00007 -0.00004 -0.00001 -0.00005 46 4 C 1S -0.00019 0.00004 -0.00002 0.00018 -0.00016 47 2S 0.00016 0.00005 0.00034 -0.00034 0.00057 48 2PX 0.00121 -0.00017 0.00119 -0.00037 -0.00026 49 2PY 0.00005 0.00029 0.00082 -0.00064 0.00008 50 2PZ -0.00006 0.00008 0.00041 -0.00015 0.00038 51 3S 0.00153 -0.00166 0.00111 -0.00167 0.00082 52 3PX 0.00113 -0.00031 0.00029 -0.00019 0.00044 53 3PY 0.00049 0.00003 0.00038 -0.00030 0.00027 54 3PZ 0.00005 -0.00082 0.00033 0.00001 0.00012 55 4XX -0.00016 0.00008 0.00020 0.00009 -0.00014 56 4YY 0.00019 -0.00016 -0.00035 -0.00004 0.00001 57 4ZZ -0.00003 0.00015 0.00005 0.00001 0.00010 58 4XY -0.00034 0.00009 0.00022 -0.00007 -0.00016 59 4XZ -0.00008 0.00002 -0.00011 -0.00007 0.00007 60 4YZ -0.00005 0.00002 -0.00003 0.00004 -0.00008 61 5 C 1S -0.00043 0.00022 0.00137 0.00079 -0.00021 62 2S 0.00088 -0.00095 -0.00292 -0.00171 0.00040 63 2PX -0.00098 0.00141 0.00461 0.00218 -0.00058 64 2PY 0.00200 -0.00230 -0.00776 -0.00289 0.00125 65 2PZ -0.00031 -0.00078 -0.00229 -0.00044 -0.00091 66 3S 0.00124 -0.00176 -0.00358 -0.00283 0.00121 67 3PX -0.00038 0.00016 0.00233 0.00099 -0.00065 68 3PY 0.00231 -0.00141 -0.00466 -0.00221 0.00183 69 3PZ -0.00077 0.00066 -0.00111 -0.00040 -0.00051 70 4XX -0.00023 -0.00006 0.00012 0.00019 -0.00010 71 4YY 0.00009 -0.00015 0.00002 -0.00019 -0.00001 72 4ZZ 0.00003 0.00029 0.00008 0.00015 0.00008 73 4XY 0.00019 0.00020 0.00023 -0.00010 0.00005 74 4XZ -0.00001 0.00007 0.00015 -0.00002 -0.00002 75 4YZ 0.00002 0.00007 -0.00023 0.00013 0.00003 76 6 C 1S 0.00195 0.00188 0.00043 -0.00216 0.00021 77 2S -0.00455 -0.00428 -0.00113 0.00381 -0.00026 78 2PX 0.00797 0.00531 0.00282 -0.00617 0.00020 79 2PY -0.00063 0.00012 0.01131 0.00011 0.00023 80 2PZ -0.00051 0.00740 0.00062 0.00904 0.00004 81 3S -0.00486 -0.00564 0.00044 0.00454 -0.00124 82 3PX 0.00380 0.00298 0.00113 -0.00294 -0.00010 83 3PY -0.00017 -0.00017 0.00496 -0.00033 0.00041 84 3PZ 0.00022 0.00293 0.00002 0.00407 0.00041 85 4XX -0.00003 -0.00039 -0.00007 -0.00013 0.00005 86 4YY 0.00040 -0.00017 0.00003 -0.00057 0.00005 87 4ZZ -0.00017 0.00087 0.00014 0.00059 -0.00002 88 4XY -0.00001 -0.00014 0.00085 -0.00001 -0.00039 89 4XZ -0.00050 0.00057 -0.00006 0.00046 -0.00008 90 4YZ 0.00005 0.00003 -0.00035 0.00007 0.00004 91 7 H 1S 0.00111 -0.00258 0.00684 -0.00321 -0.00058 92 2S 0.00239 -0.00213 0.00671 -0.00388 -0.00104 93 8 H 1S -0.00210 0.00532 0.00081 0.00725 -0.00024 94 2S -0.00210 0.00796 0.00085 0.00613 -0.00040 95 9 H 1S 0.00041 0.00090 0.00042 0.00021 0.00076 96 2S -0.00047 0.00280 0.00086 0.00129 0.00050 97 10 H 1S -0.00104 0.00013 0.00163 0.00111 -0.00056 98 2S -0.00167 0.00002 0.00168 0.00175 -0.00053 99 11 H 1S -0.00002 0.00049 0.00030 -0.00020 0.00066 100 2S -0.00058 0.00187 -0.00008 0.00021 0.00065 101 12 H 1S 0.00103 -0.00053 -0.00116 0.00015 0.00022 102 2S 0.00138 -0.00072 -0.00205 0.00027 0.00024 103 13 H 1S -0.00156 0.00636 -0.00028 -0.00169 -0.00463 104 2S -0.00352 0.00823 -0.00219 0.00016 -0.00228 105 14 Cl 1S -0.00018 -0.00012 -0.00022 0.00015 0.00007 106 2S 0.00055 0.00035 0.00082 -0.00060 -0.00028 107 2PX 0.00126 0.00142 -0.00119 -0.00057 -0.00137 108 2PY 0.00142 0.00060 -0.00023 -0.00060 0.00004 109 2PZ -0.00059 0.00045 -0.00039 0.00024 -0.00027 110 3S -0.00091 -0.00127 -0.00119 0.00142 0.00070 111 3PX -0.00360 -0.00455 0.00423 0.00182 0.00387 112 3PY -0.00336 -0.00151 0.00102 0.00130 0.00006 113 3PZ 0.00133 -0.00149 0.00067 -0.00080 0.00054 114 4S -0.00041 0.00056 -0.00244 0.00070 -0.00012 115 4PX -0.00213 -0.00157 0.00032 0.00120 0.00181 116 4PY -0.00200 -0.00047 -0.00012 0.00110 0.00040 117 4PZ 0.00112 -0.00122 0.00019 -0.00029 0.00042 118 5XX 0.00015 -0.00058 0.00085 -0.00003 0.00010 119 5YY 0.00009 0.00002 -0.00024 -0.00004 0.00004 120 5ZZ -0.00017 0.00031 -0.00027 0.00005 -0.00009 121 5XY 0.00012 -0.00016 0.00041 -0.00020 -0.00018 122 5XZ -0.00021 0.00011 0.00003 -0.00010 -0.00007 123 5YZ 0.00007 -0.00018 0.00007 -0.00009 -0.00001 124 15 H 1S -0.00801 0.01652 -0.00036 0.00457 -0.00112 125 2S -0.00693 0.01485 -0.00007 0.00446 -0.00161 126 16 H 1S 0.00731 -0.00349 -0.01046 -0.00571 0.00966 127 2S 0.00701 -0.00354 -0.00938 -0.00503 0.00824 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06237 0.33341 18 2PX -0.00905 0.02448 0.31452 19 2PY -0.01365 0.02943 0.02793 0.38664 20 2PZ -0.01336 0.01944 -0.01796 -0.03713 0.42967 21 3S -0.19132 0.31139 -0.02924 0.03767 0.03258 22 3PX 0.00090 -0.00288 0.14825 0.00842 0.01537 23 3PY -0.01639 0.03055 0.01527 0.12702 -0.01640 24 3PZ -0.00555 0.01555 0.00830 -0.02079 0.16070 25 4XX -0.01508 -0.00596 -0.01833 -0.00040 -0.01131 26 4YY -0.01396 -0.00630 0.01168 -0.00520 -0.01557 27 4ZZ -0.01695 -0.00125 -0.00066 -0.00178 0.02652 28 4XY -0.00020 -0.00019 -0.00311 0.01705 0.00224 29 4XZ -0.00017 -0.00002 -0.01009 0.00261 0.00139 30 4YZ 0.00010 0.00006 0.00203 -0.01585 -0.00528 31 3 O 1S 0.00480 -0.00673 -0.01190 0.02812 0.01627 32 2S -0.01078 0.01393 0.02619 -0.07174 -0.03992 33 2PX 0.02942 -0.06602 -0.01336 0.10907 0.06044 34 2PY -0.05857 0.12007 0.13524 -0.25298 -0.13061 35 2PZ -0.02911 0.06511 0.07398 -0.13427 -0.04912 36 3S 0.02457 -0.04590 0.01864 -0.01169 -0.02003 37 3PX 0.00895 -0.02540 -0.00966 0.03076 0.02041 38 3PY -0.02608 0.05567 0.07225 -0.14909 -0.06723 39 3PZ -0.01609 0.03642 0.04586 -0.07219 -0.05339 40 4XX 0.00058 -0.00294 -0.00893 0.00091 0.00009 41 4YY -0.00665 0.01182 0.00835 -0.00590 -0.00964 42 4ZZ -0.00137 0.00210 0.00030 -0.00549 0.00597 43 4XY 0.00221 -0.00378 0.00512 0.00105 0.00125 44 4XZ 0.00139 -0.00258 0.00198 0.00209 -0.00304 45 4YZ -0.00505 0.00914 0.00704 -0.01098 0.00067 46 4 C 1S -0.00282 0.00522 0.00585 -0.00765 0.00072 47 2S 0.00520 -0.01569 -0.01528 0.01499 -0.00304 48 2PX -0.01467 0.03458 0.01480 -0.04133 -0.01873 49 2PY 0.00739 -0.02150 -0.01135 0.02241 0.01458 50 2PZ 0.00424 -0.01224 0.00220 0.00754 -0.02658 51 3S 0.00322 0.00182 -0.02624 0.02697 -0.01391 52 3PX -0.00691 0.01204 0.01981 -0.03117 -0.01341 53 3PY 0.00336 -0.00388 -0.00469 0.00376 0.01048 54 3PZ 0.00483 -0.00755 0.00581 -0.00041 -0.02989 55 4XX 0.00089 -0.00198 0.00224 0.00212 0.00243 56 4YY -0.00155 0.00347 0.00250 -0.00564 -0.00189 57 4ZZ 0.00034 -0.00127 -0.00171 0.00150 -0.00003 58 4XY 0.00158 -0.00374 -0.00617 0.00873 0.00336 59 4XZ 0.00175 -0.00412 -0.00286 0.00673 0.00247 60 4YZ -0.00043 0.00104 0.00064 -0.00064 0.00128 61 5 C 1S -0.00180 0.00405 0.00574 0.00095 -0.00267 62 2S 0.00283 -0.00453 -0.01108 -0.00274 0.00765 63 2PX -0.00416 0.00940 0.02073 0.00572 -0.00698 64 2PY 0.00226 -0.00274 -0.00198 -0.02020 0.00124 65 2PZ 0.00209 -0.00729 -0.00830 -0.00205 0.00946 66 3S 0.00943 -0.02259 -0.02260 0.00654 -0.00014 67 3PX -0.00442 0.01151 0.01277 0.00496 0.00078 68 3PY 0.00101 -0.00256 -0.00365 -0.01635 0.00164 69 3PZ 0.00386 -0.01131 -0.01331 0.01018 0.01680 70 4XX 0.00012 -0.00062 0.00075 0.00043 0.00058 71 4YY -0.00039 0.00124 -0.00003 -0.00054 0.00014 72 4ZZ 0.00012 -0.00016 -0.00025 0.00014 -0.00016 73 4XY -0.00011 0.00026 -0.00029 0.00181 0.00007 74 4XZ -0.00026 0.00078 0.00041 -0.00011 0.00032 75 4YZ 0.00005 0.00010 0.00001 -0.00120 0.00002 76 6 C 1S -0.00274 0.00590 0.00508 0.00801 0.00115 77 2S 0.00652 -0.01605 -0.01375 -0.01917 0.00128 78 2PX -0.01359 0.03705 0.01032 0.03548 -0.01126 79 2PY -0.00572 0.01208 0.00419 0.02165 -0.00637 80 2PZ 0.00367 -0.00659 -0.00049 -0.00436 -0.01354 81 3S 0.00195 -0.00395 -0.02203 -0.03058 -0.02463 82 3PX -0.00738 0.02016 0.02062 0.02363 -0.00521 83 3PY 0.00077 -0.00177 -0.00339 0.01660 -0.00488 84 3PZ 0.00171 -0.00205 0.00158 -0.00713 -0.01714 85 4XX -0.00075 0.00110 0.00316 0.00356 -0.00121 86 4YY -0.00036 0.00101 0.00000 0.00083 0.00061 87 4ZZ 0.00045 -0.00104 -0.00163 -0.00219 0.00086 88 4XY -0.00185 0.00409 0.00451 0.00694 -0.00289 89 4XZ 0.00073 -0.00186 -0.00152 -0.00300 0.00031 90 4YZ 0.00013 -0.00041 -0.00031 -0.00079 -0.00100 91 7 H 1S -0.00942 0.02141 0.01041 0.03283 -0.00770 92 2S -0.01221 0.02864 0.02331 0.04889 -0.01066 93 8 H 1S 0.00439 -0.00850 -0.00774 -0.01253 -0.00572 94 2S 0.00334 -0.00794 -0.00894 -0.01262 0.01296 95 9 H 1S 0.00083 0.00050 0.00017 0.00146 -0.00410 96 2S 0.00249 -0.00489 -0.00392 0.00655 0.00491 97 10 H 1S -0.00026 -0.00013 0.00621 0.00201 0.00195 98 2S 0.00009 -0.00200 0.00599 -0.00318 0.00052 99 11 H 1S 0.00481 -0.01378 -0.00830 0.01372 -0.00994 100 2S 0.00406 -0.01403 -0.01333 0.01532 0.01707 101 12 H 1S -0.00965 0.02425 0.01548 -0.03789 -0.01135 102 2S -0.01032 0.02737 0.02700 -0.05279 -0.01085 103 13 H 1S -0.05819 0.11498 0.00094 -0.02431 0.27435 104 2S -0.00687 0.01924 -0.00126 -0.03037 0.22889 105 14 Cl 1S -0.00028 -0.00174 -0.00760 -0.00131 -0.00354 106 2S 0.00049 0.00853 0.03083 0.00495 0.01380 107 2PX 0.02603 -0.04358 0.15024 0.01158 0.04723 108 2PY -0.00161 0.00361 0.00618 -0.00522 -0.00480 109 2PZ 0.00391 -0.01047 0.03971 -0.00420 0.01762 110 3S 0.00354 -0.02216 -0.06116 -0.01410 -0.03460 111 3PX -0.06021 0.11538 -0.37881 -0.03083 -0.12057 112 3PY 0.00479 -0.00943 -0.01635 0.01049 0.01296 113 3PZ -0.00816 0.02651 -0.09826 0.01142 -0.04892 114 4S 0.03324 -0.06200 0.06401 -0.00367 0.01759 115 4PX -0.00206 0.00733 -0.12069 -0.01719 -0.03344 116 4PY 0.00364 -0.00775 -0.01010 -0.01946 0.00946 117 4PZ 0.00328 0.00017 -0.02698 0.00846 -0.04624 118 5XX -0.01143 0.02269 -0.03120 0.00061 -0.01778 119 5YY 0.00322 -0.00671 0.01154 0.00019 0.00107 120 5ZZ 0.00175 -0.00405 0.00663 -0.00274 0.01121 121 5XY -0.00100 0.00228 0.00087 0.01521 -0.00321 122 5XZ -0.00478 0.00911 -0.01636 -0.00289 0.01247 123 5YZ -0.00003 0.00021 -0.00008 0.00375 -0.00052 124 15 H 1S 0.00535 -0.01680 -0.01132 -0.02756 0.02118 125 2S 0.00862 -0.02183 -0.01773 -0.04562 0.06599 126 16 H 1S 0.00974 -0.02320 -0.01277 -0.02655 0.00424 127 2S 0.01394 -0.02893 -0.01649 -0.05746 0.01219 21 22 23 24 25 21 3S 0.34803 22 3PX -0.01647 0.07982 23 3PY 0.02521 0.00220 0.06222 24 3PZ 0.00667 0.00599 -0.00789 0.07238 25 4XX 0.00018 -0.00898 0.00010 -0.00477 0.00327 26 4YY -0.01165 0.00385 -0.00381 -0.00279 -0.00097 27 4ZZ 0.00123 0.00193 0.00061 0.00732 -0.00109 28 4XY 0.00197 -0.00142 0.00206 -0.00055 -0.00007 29 4XZ 0.00402 -0.00281 -0.00096 -0.00123 0.00037 30 4YZ -0.00311 0.00010 -0.00248 -0.00228 -0.00027 31 3 O 1S 0.03938 0.00700 -0.00534 -0.00269 0.00312 32 2S -0.09171 -0.01618 0.01211 0.00660 -0.00602 33 2PX -0.01780 0.00511 0.05986 0.00987 0.02176 34 2PY 0.10996 0.05728 -0.02579 -0.05518 0.00360 35 2PZ 0.07017 0.03778 -0.09575 0.02875 0.00304 36 3S -0.18774 -0.03096 0.04896 0.02070 -0.01168 37 3PX 0.00514 0.00155 0.02722 -0.00143 0.01362 38 3PY 0.04972 0.02888 -0.00760 -0.02935 0.00395 39 3PZ 0.04028 0.02182 -0.05964 0.01384 0.00256 40 4XX 0.00084 -0.00360 -0.00029 -0.00120 0.00124 41 4YY 0.01161 0.00332 0.00000 -0.00384 0.00003 42 4ZZ 0.00461 0.00166 -0.00521 0.00300 -0.00007 43 4XY -0.00202 0.00317 0.00148 0.00010 0.00060 44 4XZ -0.00145 0.00145 0.00047 -0.00110 0.00071 45 4YZ 0.00812 0.00317 -0.00304 0.00181 -0.00012 46 4 C 1S 0.00175 0.00514 -0.00276 0.00478 -0.00227 47 2S 0.00896 -0.00242 0.00226 -0.00865 0.00489 48 2PX 0.03470 0.00533 -0.02378 -0.00886 -0.01367 49 2PY -0.02309 -0.00360 0.01646 0.01119 0.00363 50 2PZ -0.02576 0.00771 0.00776 -0.02685 -0.00085 51 3S 0.04343 -0.00550 0.00430 -0.01558 0.00569 52 3PX 0.00831 0.00697 -0.00425 -0.00594 -0.00463 53 3PY 0.00075 0.00035 0.00858 0.00390 0.00266 54 3PZ -0.01312 0.00388 -0.00133 -0.01338 0.00111 55 4XX -0.00430 0.00045 0.00112 0.00313 0.00063 56 4YY 0.00383 0.00095 -0.00304 -0.00005 -0.00055 57 4ZZ -0.00183 -0.00038 0.00155 -0.00252 -0.00033 58 4XY -0.00361 -0.00284 0.00082 0.00159 -0.00030 59 4XZ -0.00499 -0.00156 0.00501 -0.00033 0.00050 60 4YZ 0.00168 0.00045 -0.00112 0.00076 -0.00022 61 5 C 1S 0.00405 0.00285 0.00334 -0.00295 0.00024 62 2S -0.01208 -0.00920 -0.00737 0.00801 -0.00070 63 2PX 0.01508 0.01117 0.01229 -0.01260 0.00124 64 2PY -0.01922 -0.00311 -0.00025 0.00150 0.00111 65 2PZ 0.00913 0.00116 -0.00062 0.00985 0.00005 66 3S -0.03835 -0.01761 -0.01126 0.01205 -0.00229 67 3PX 0.01609 0.00799 0.00332 -0.00258 0.00088 68 3PY -0.00785 -0.00238 0.00655 -0.00404 0.00146 69 3PZ -0.00804 -0.00426 0.00217 0.00881 -0.00159 70 4XX 0.00062 0.00062 0.00083 -0.00001 0.00059 71 4YY 0.00243 -0.00006 -0.00028 0.00058 -0.00033 72 4ZZ -0.00222 -0.00019 -0.00019 -0.00081 -0.00015 73 4XY 0.00096 -0.00008 0.00086 0.00000 -0.00009 74 4XZ 0.00116 0.00008 0.00038 0.00003 -0.00005 75 4YZ -0.00062 -0.00008 -0.00060 0.00021 0.00005 76 6 C 1S 0.00507 0.00426 0.00407 0.00172 -0.00179 77 2S -0.00918 -0.00585 -0.00821 -0.00144 0.00363 78 2PX 0.03472 0.00151 0.02627 -0.00081 -0.01067 79 2PY 0.04103 0.00306 0.02246 -0.01085 -0.00153 80 2PZ -0.02912 0.00455 -0.01023 -0.01436 -0.00003 81 3S 0.01156 -0.00680 -0.01677 -0.00539 0.00518 82 3PX 0.01567 0.00602 0.01156 0.00102 -0.00595 83 3PY 0.01029 -0.00194 0.01424 -0.00634 -0.00078 84 3PZ -0.01262 0.00067 -0.00348 -0.00976 0.00138 85 4XX 0.00072 0.00121 0.00100 -0.00033 0.00016 86 4YY 0.00192 -0.00020 0.00109 0.00083 -0.00035 87 4ZZ -0.00229 -0.00042 -0.00117 -0.00064 -0.00016 88 4XY 0.00514 0.00195 0.00278 -0.00107 -0.00022 89 4XZ -0.00198 -0.00045 -0.00210 -0.00002 0.00021 90 4YZ -0.00196 -0.00035 -0.00092 -0.00021 0.00012 91 7 H 1S 0.04377 0.00305 0.02446 -0.00320 -0.00323 92 2S 0.04503 0.00852 0.02774 -0.00255 -0.00392 93 8 H 1S -0.02076 -0.00033 -0.00975 -0.00975 0.00021 94 2S -0.02197 0.00037 -0.01008 -0.00467 -0.00160 95 9 H 1S -0.01601 -0.00400 -0.00239 -0.00522 -0.00059 96 2S -0.02256 -0.00355 0.00310 -0.00687 -0.00133 97 10 H 1S 0.00704 0.00374 0.00528 -0.00268 0.00200 98 2S 0.00964 0.00473 0.00837 -0.00649 0.00396 99 11 H 1S -0.01555 0.00153 0.01170 -0.02230 0.00013 100 2S -0.02581 -0.00188 0.01952 -0.01515 -0.00193 101 12 H 1S 0.03664 0.00632 -0.02092 -0.00424 -0.00260 102 2S 0.03008 0.01113 -0.02256 -0.00005 -0.00271 103 13 H 1S 0.11830 0.01370 0.00112 0.09732 -0.01030 104 2S 0.02195 0.01816 -0.00041 0.06776 -0.00997 105 14 Cl 1S -0.00046 0.00069 -0.00008 -0.00217 0.00244 106 2S 0.00819 -0.00397 0.00065 0.00775 -0.01060 107 2PX -0.10489 0.07620 0.00261 0.03996 -0.01467 108 2PY 0.01199 0.00063 -0.03440 -0.00951 0.00044 109 2PZ 0.00853 0.04814 -0.00770 -0.02315 -0.00815 110 3S -0.03439 0.00527 -0.00647 -0.01342 0.01975 111 3PX 0.21396 -0.17731 -0.00922 -0.08165 0.02936 112 3PY -0.03595 -0.00284 0.08057 0.02626 -0.00114 113 3PZ -0.03296 -0.12246 0.02093 0.05348 0.01793 114 4S -0.08817 0.04909 -0.00233 0.01080 0.00123 115 4PX 0.04466 -0.05176 -0.00637 -0.02895 0.00990 116 4PY -0.02041 -0.00100 0.03457 0.01500 -0.00027 117 4PZ -0.03637 -0.05422 0.01103 0.02312 0.00890 118 5XX 0.02887 -0.01625 0.00110 -0.00850 0.00245 119 5YY -0.00860 0.00537 -0.00044 0.00114 -0.00099 120 5ZZ -0.00458 0.00315 -0.00076 0.00464 -0.00059 121 5XY 0.00250 0.00028 0.00659 -0.00093 0.00015 122 5XZ 0.01116 -0.00846 -0.00033 0.00539 0.00104 123 5YZ -0.00028 -0.00030 0.00220 -0.00007 0.00000 124 15 H 1S -0.02618 -0.00368 -0.02969 0.00822 -0.00325 125 2S -0.02489 -0.00009 -0.02668 0.01659 -0.00459 126 16 H 1S -0.04741 -0.01084 -0.00498 0.00662 -0.00259 127 2S -0.04663 -0.01178 -0.00480 0.00813 -0.00135 26 27 28 29 30 26 4YY 0.00332 27 4ZZ -0.00170 0.00308 28 4XY -0.00046 0.00027 0.00215 29 4XZ -0.00008 -0.00016 0.00032 0.00121 30 4YZ 0.00033 0.00011 -0.00067 -0.00047 0.00176 31 3 O 1S -0.00585 0.00080 0.00386 0.00222 -0.00553 32 2S 0.01414 -0.00221 -0.00928 -0.00464 0.01241 33 2PX -0.02114 0.00341 -0.00486 -0.00183 -0.01069 34 2PY -0.00738 0.00038 -0.02036 -0.01398 0.02002 35 2PZ 0.02611 -0.02805 -0.01311 0.00798 -0.01270 36 3S 0.01643 0.00208 -0.00675 -0.00812 0.01570 37 3PX -0.01325 0.00202 -0.00422 -0.00191 -0.00420 38 3PY -0.00702 0.00167 -0.01313 -0.00967 0.01247 39 3PZ 0.01893 -0.02077 -0.00837 0.00576 -0.00944 40 4XX -0.00077 -0.00008 0.00006 0.00040 -0.00036 41 4YY -0.00033 -0.00023 -0.00051 -0.00057 0.00064 42 4ZZ 0.00060 -0.00052 -0.00023 0.00067 -0.00084 43 4XY -0.00071 0.00017 -0.00038 -0.00037 -0.00017 44 4XZ 0.00011 -0.00064 -0.00038 0.00014 -0.00050 45 4YZ 0.00044 -0.00048 -0.00096 -0.00019 0.00021 46 4 C 1S 0.00100 0.00066 0.00045 -0.00051 0.00139 47 2S -0.00214 -0.00193 -0.00129 0.00105 -0.00299 48 2PX 0.00541 0.00312 0.00548 -0.00109 0.00674 49 2PY 0.00044 -0.00105 -0.00235 0.00022 -0.00056 50 2PZ 0.00234 -0.00016 0.00005 0.00109 0.00195 51 3S -0.00375 -0.00290 0.00011 0.00218 -0.00387 52 3PX 0.00103 0.00197 -0.00015 -0.00245 0.00466 53 3PY -0.00171 0.00009 -0.00198 -0.00011 -0.00007 54 3PZ 0.00323 -0.00348 -0.00084 0.00075 -0.00017 55 4XX 0.00056 -0.00070 -0.00066 0.00010 -0.00063 56 4YY 0.00020 -0.00003 0.00013 -0.00012 0.00031 57 4ZZ -0.00048 0.00078 0.00035 -0.00009 0.00046 58 4XY 0.00049 -0.00006 0.00081 0.00054 -0.00054 59 4XZ -0.00105 0.00080 0.00010 -0.00030 0.00021 60 4YZ 0.00010 -0.00003 0.00013 0.00007 -0.00014 61 5 C 1S -0.00095 0.00054 -0.00013 -0.00041 0.00011 62 2S 0.00234 -0.00114 0.00010 0.00110 -0.00032 63 2PX -0.00256 0.00120 -0.00070 -0.00126 0.00023 64 2PY -0.00256 0.00165 -0.00220 -0.00084 0.00142 65 2PZ 0.00016 -0.00040 0.00039 -0.00011 0.00005 66 3S 0.00755 -0.00385 0.00135 0.00256 -0.00081 67 3PX -0.00024 -0.00086 -0.00061 0.00043 -0.00114 68 3PY -0.00412 0.00284 -0.00205 -0.00161 0.00270 69 3PZ 0.00039 0.00142 0.00141 0.00025 -0.00016 70 4XX -0.00044 -0.00001 -0.00002 -0.00013 -0.00005 71 4YY 0.00017 -0.00004 0.00001 0.00001 -0.00001 72 4ZZ 0.00012 0.00011 -0.00005 0.00010 0.00000 73 4XY 0.00004 0.00000 -0.00016 0.00003 -0.00014 74 4XZ -0.00014 0.00013 -0.00002 -0.00009 0.00002 75 4YZ -0.00007 0.00002 -0.00009 -0.00001 -0.00002 76 6 C 1S 0.00016 0.00062 -0.00093 -0.00030 -0.00038 77 2S -0.00111 -0.00095 0.00202 0.00038 0.00113 78 2PX 0.00252 0.00311 -0.00641 -0.00032 -0.00213 79 2PY 0.00011 0.00041 -0.00110 -0.00017 -0.00034 80 2PZ 0.00083 0.00023 -0.00107 0.00112 -0.00038 81 3S 0.00228 -0.00638 -0.00098 0.00365 -0.00116 82 3PX 0.00134 0.00184 -0.00140 -0.00150 -0.00119 83 3PY -0.00008 0.00059 -0.00024 -0.00018 0.00021 84 3PZ -0.00033 -0.00044 -0.00103 -0.00057 0.00052 85 4XX 0.00012 -0.00025 0.00040 -0.00009 -0.00006 86 4YY 0.00016 0.00001 -0.00023 0.00001 0.00003 87 4ZZ -0.00016 0.00041 -0.00021 0.00002 -0.00006 88 4XY -0.00002 -0.00015 0.00020 -0.00008 -0.00028 89 4XZ -0.00014 0.00016 0.00004 -0.00007 -0.00015 90 4YZ 0.00005 -0.00010 0.00002 0.00003 0.00002 91 7 H 1S 0.00073 -0.00003 -0.00083 -0.00026 -0.00082 92 2S 0.00132 -0.00056 -0.00019 -0.00048 -0.00130 93 8 H 1S -0.00027 0.00109 -0.00090 0.00061 -0.00037 94 2S -0.00130 0.00389 -0.00103 0.00036 -0.00088 95 9 H 1S 0.00101 0.00009 -0.00019 0.00061 -0.00010 96 2S -0.00098 0.00298 0.00032 -0.00009 0.00055 97 10 H 1S -0.00173 0.00021 -0.00011 -0.00063 -0.00003 98 2S -0.00488 0.00157 -0.00026 -0.00175 0.00083 99 11 H 1S -0.00187 0.00248 0.00064 0.00012 0.00184 100 2S -0.00495 0.00765 0.00153 -0.00105 0.00395 101 12 H 1S -0.00020 -0.00018 0.00032 -0.00078 0.00078 102 2S 0.00073 -0.00058 -0.00125 -0.00137 0.00178 103 13 H 1S -0.01389 0.02028 0.00101 0.00011 -0.00136 104 2S -0.01338 0.02235 0.00093 -0.00037 0.00114 105 14 Cl 1S -0.00065 -0.00077 0.00005 0.00084 0.00001 106 2S 0.00282 0.00306 -0.00018 -0.00362 -0.00006 107 2PX 0.00662 0.00378 -0.00055 -0.00821 0.00041 108 2PY 0.00010 0.00005 0.01069 0.00008 0.00126 109 2PZ 0.00038 0.00626 -0.00025 0.00789 0.00016 110 3S -0.00640 -0.00670 0.00003 0.00656 -0.00014 111 3PX -0.01641 -0.00820 0.00100 0.01749 -0.00185 112 3PY 0.00012 0.00023 -0.02597 -0.00003 -0.00182 113 3PZ -0.00024 -0.01545 0.00077 -0.02006 -0.00024 114 4S 0.00149 -0.00010 -0.00092 -0.00022 0.00060 115 4PX -0.00540 -0.00187 -0.00024 0.00662 -0.00047 116 4PY 0.00007 0.00021 -0.01508 -0.00009 -0.00022 117 4PZ 0.00198 -0.00975 0.00009 -0.01172 0.00009 118 5XX -0.00115 -0.00133 0.00018 0.00128 -0.00006 119 5YY 0.00092 0.00003 -0.00015 -0.00035 0.00002 120 5ZZ -0.00022 0.00082 -0.00009 -0.00053 0.00002 121 5XY -0.00019 -0.00027 -0.00007 0.00011 -0.00081 122 5XZ -0.00128 0.00037 0.00009 0.00021 -0.00023 123 5YZ -0.00007 -0.00001 0.00000 -0.00005 -0.00001 124 15 H 1S -0.00072 0.00685 -0.00041 -0.00281 -0.00679 125 2S -0.00454 0.01127 -0.00124 -0.00158 -0.00339 126 16 H 1S 0.00859 -0.00273 -0.00219 0.00068 0.00375 127 2S 0.00415 -0.00024 -0.00495 -0.00090 0.00631 31 32 33 34 35 31 3 O 1S 2.07602 32 2S -0.17764 0.50122 33 2PX 0.02036 -0.03687 0.58154 34 2PY 0.02873 -0.05628 0.09351 0.66955 35 2PZ 0.02724 -0.03715 -0.02775 -0.08293 0.77829 36 3S -0.25244 0.59916 -0.12069 -0.15567 -0.21544 37 3PX 0.01496 -0.02824 0.33275 0.11114 -0.02379 38 3PY 0.01678 -0.03415 0.10238 0.42277 -0.09082 39 3PZ 0.01794 -0.02499 -0.02252 -0.07754 0.53222 40 4XX -0.01644 0.00006 0.01938 -0.00184 0.00111 41 4YY -0.01349 -0.00639 0.00083 0.02871 -0.00176 42 4ZZ -0.01100 -0.01106 -0.00329 -0.00794 0.03120 43 4XY 0.00398 -0.00845 0.01891 0.01349 -0.00164 44 4XZ 0.00055 -0.00084 0.01518 0.00056 0.01371 45 4YZ -0.00035 0.00118 0.00156 0.01491 0.02002 46 4 C 1S 0.00360 -0.00706 -0.06183 0.00196 -0.01982 47 2S -0.00338 0.00554 0.12393 -0.00607 0.04436 48 2PX 0.03314 -0.08302 -0.32492 0.01345 -0.10204 49 2PY -0.00813 0.01583 0.04016 0.00076 0.01021 50 2PZ 0.00734 -0.01923 -0.09024 -0.00111 -0.01950 51 3S 0.03155 -0.07734 0.10779 0.01764 0.05049 52 3PX 0.00084 -0.00082 -0.08608 0.05661 -0.06747 53 3PY 0.00483 -0.00963 0.04570 0.03201 0.00102 54 3PZ 0.00281 -0.00408 -0.02973 -0.00940 0.04971 55 4XX -0.00750 0.01880 0.02114 -0.01037 0.02101 56 4YY 0.00377 -0.00814 -0.01271 0.00678 0.00000 57 4ZZ 0.00173 -0.00419 -0.00888 0.00377 -0.01935 58 4XY -0.00064 0.00106 -0.01188 -0.02456 0.00108 59 4XZ -0.00435 0.00959 0.01664 0.00160 -0.02299 60 4YZ 0.00022 -0.00047 -0.00174 -0.00342 0.00374 61 5 C 1S -0.00092 0.00221 0.01642 0.01367 -0.00934 62 2S 0.00264 -0.00671 -0.03405 -0.02833 0.02577 63 2PX -0.00746 0.01876 0.06247 0.03414 -0.01449 64 2PY -0.00050 0.00445 0.04235 0.04728 -0.03328 65 2PZ -0.00303 0.00470 -0.00776 -0.01390 -0.00494 66 3S -0.00999 0.01801 -0.08823 -0.10039 0.05974 67 3PX -0.00004 0.00304 0.03321 0.00137 0.03795 68 3PY 0.00240 -0.00427 0.05525 0.07983 -0.07370 69 3PZ -0.00939 0.01689 -0.02631 -0.04185 -0.02873 70 4XX -0.00100 0.00215 0.01078 0.00307 -0.00077 71 4YY 0.00000 -0.00003 -0.00362 -0.00157 0.00138 72 4ZZ -0.00003 0.00028 -0.00273 -0.00116 0.00003 73 4XY -0.00027 0.00041 0.00374 -0.00006 0.00141 74 4XZ -0.00018 0.00051 0.00168 0.00157 -0.00177 75 4YZ 0.00025 -0.00014 0.00238 0.00166 0.00060 76 6 C 1S -0.00068 0.00140 0.00601 0.00626 -0.00218 77 2S 0.00099 -0.00124 -0.01203 -0.01032 -0.00851 78 2PX -0.00011 -0.00002 0.00067 0.01894 0.00476 79 2PY -0.00335 0.00654 0.02084 0.00835 0.00304 80 2PZ -0.00024 0.00344 0.00645 0.00420 0.00934 81 3S 0.00642 -0.00621 -0.03124 -0.04512 0.11497 82 3PX 0.00064 -0.00287 0.00178 0.01381 -0.01017 83 3PY -0.00382 0.00570 0.00541 -0.00050 -0.02029 84 3PZ 0.00084 0.00071 0.02312 0.03163 -0.00504 85 4XX -0.00016 0.00015 0.00181 -0.00031 -0.00040 86 4YY -0.00002 -0.00024 -0.00117 0.00043 0.00087 87 4ZZ -0.00001 0.00012 0.00020 0.00080 -0.00187 88 4XY 0.00020 -0.00049 0.00013 -0.00195 0.00159 89 4XZ 0.00011 -0.00011 0.00009 -0.00041 0.00035 90 4YZ 0.00016 -0.00021 -0.00057 0.00011 0.00062 91 7 H 1S -0.00072 0.00027 0.00012 -0.00409 0.00421 92 2S -0.00093 0.00042 0.00042 -0.00885 0.00819 93 8 H 1S 0.00047 0.00124 0.00119 0.00274 0.00022 94 2S -0.00003 0.00110 -0.00071 0.00001 -0.01896 95 9 H 1S 0.00224 -0.00418 -0.01525 -0.00540 0.00861 96 2S -0.00334 0.00641 -0.01359 -0.00161 -0.04598 97 10 H 1S -0.00479 0.01133 0.04370 0.01337 -0.00398 98 2S -0.00255 0.00600 0.07780 0.05134 -0.04186 99 11 H 1S 0.00325 -0.01125 -0.02125 0.01541 -0.07261 100 2S -0.00630 0.00847 -0.03281 0.02681 -0.16952 101 12 H 1S 0.01405 -0.03016 -0.01676 0.03863 0.01650 102 2S 0.01272 -0.02573 -0.02849 0.06165 0.02855 103 13 H 1S 0.00482 -0.01410 0.01459 -0.00516 -0.07894 104 2S -0.00287 0.00201 0.02244 0.00204 -0.17735 105 14 Cl 1S 0.00105 -0.00163 0.00475 0.00040 0.00134 106 2S -0.00386 0.00628 -0.01937 -0.00040 -0.00413 107 2PX -0.00985 0.01591 -0.03456 0.00553 -0.00490 108 2PY 0.00799 -0.01473 0.01641 -0.00932 -0.00834 109 2PZ 0.00306 -0.00356 -0.00121 -0.01007 0.00045 110 3S 0.01156 -0.02249 0.05433 0.00786 0.01910 111 3PX 0.02487 -0.04666 0.09592 -0.01353 0.01696 112 3PY -0.02092 0.04104 -0.04621 0.02205 0.02210 113 3PZ -0.00830 0.00930 0.00311 0.02705 -0.00251 114 4S -0.00609 0.01222 0.01042 -0.00457 0.00000 115 4PX 0.00625 -0.01116 0.05293 -0.01018 0.00372 116 4PY -0.00874 0.01774 -0.02722 0.03186 0.02343 117 4PZ -0.00455 0.00540 -0.00118 0.02350 0.00976 118 5XX 0.00121 -0.00208 -0.00049 0.00309 0.00385 119 5YY -0.00073 0.00184 -0.00260 -0.00144 0.00413 120 5ZZ 0.00044 -0.00071 0.00453 0.00227 -0.00317 121 5XY 0.00134 -0.00305 0.00852 -0.00623 -0.00001 122 5XZ 0.00111 -0.00254 0.00454 -0.00333 -0.00052 123 5YZ -0.00051 0.00078 0.00004 -0.00134 -0.00397 124 15 H 1S 0.00312 -0.00568 0.00453 -0.01777 0.00737 125 2S -0.00128 0.00268 0.00276 -0.00684 -0.04837 126 16 H 1S -0.00403 0.00926 -0.00163 0.04577 -0.00127 127 2S -0.00385 0.00770 0.00906 0.09423 -0.04170 36 37 38 39 40 36 3S 0.82202 37 3PX -0.08604 0.19798 38 3PY -0.08586 0.09405 0.27598 39 3PZ -0.13918 -0.02038 -0.07496 0.36820 40 4XX -0.00551 0.01092 -0.00002 0.00084 0.00147 41 4YY -0.01235 0.00302 0.01746 -0.00183 -0.00010 42 4ZZ -0.01955 -0.00237 -0.00671 0.02073 0.00009 43 4XY -0.01210 0.01139 0.00940 -0.00152 0.00035 44 4XZ -0.00624 0.00840 0.00066 0.00904 0.00054 45 4YZ -0.00606 0.00207 0.00824 0.01289 -0.00006 46 4 C 1S 0.02240 -0.03011 -0.00256 -0.01297 -0.00769 47 2S -0.04855 0.06271 0.00106 0.02813 0.01307 48 2PX -0.03313 -0.18198 -0.01464 -0.06337 -0.00850 49 2PY 0.03671 0.01629 -0.01594 0.00975 0.00056 50 2PZ -0.00104 -0.04937 -0.00699 -0.03553 -0.00692 51 3S -0.14639 0.05604 0.01388 0.03200 0.01157 52 3PX 0.02017 -0.04361 0.03116 -0.04510 -0.00218 53 3PY -0.01172 0.02588 0.01546 -0.00033 0.00097 54 3PZ -0.00783 -0.01708 -0.01035 0.02655 -0.00217 55 4XX 0.01784 0.01131 -0.00598 0.01498 0.00048 56 4YY -0.01010 -0.00674 0.00358 0.00058 -0.00024 57 4ZZ -0.00029 -0.00468 0.00274 -0.01466 -0.00051 58 4XY 0.00727 -0.00872 -0.01671 0.00178 -0.00026 59 4XZ 0.01482 0.00953 0.00343 -0.01602 0.00040 60 4YZ -0.00159 -0.00097 -0.00193 0.00276 0.00010 61 5 C 1S 0.00062 0.01170 0.01207 -0.00850 -0.00056 62 2S -0.00013 -0.02422 -0.02367 0.02245 0.00037 63 2PX 0.03843 0.05738 0.02975 -0.01342 -0.00320 64 2PY -0.00792 0.02624 0.04895 -0.03347 -0.00229 65 2PZ 0.02468 0.00121 -0.01547 -0.00028 0.00141 66 3S 0.04640 -0.06132 -0.07215 0.05047 -0.00158 67 3PX -0.00061 0.02645 0.00216 0.02435 -0.00084 68 3PY -0.00985 0.03670 0.06491 -0.05823 0.00004 69 3PZ 0.04419 -0.01528 -0.02941 -0.01731 -0.00019 70 4XX 0.00237 0.00746 0.00234 -0.00062 0.00020 71 4YY -0.00085 -0.00261 -0.00112 0.00128 0.00020 72 4ZZ -0.00022 -0.00214 -0.00058 -0.00053 -0.00022 73 4XY -0.00050 0.00165 -0.00024 0.00136 0.00038 74 4XZ 0.00152 0.00172 0.00133 -0.00106 -0.00010 75 4YZ -0.00139 0.00141 0.00159 0.00049 0.00001 76 6 C 1S 0.00237 0.00372 0.00358 -0.00188 0.00007 77 2S -0.00728 -0.00813 -0.00661 -0.00642 0.00067 78 2PX 0.00054 -0.00579 0.01562 0.00602 -0.00108 79 2PY 0.01861 0.01712 0.00078 0.00615 0.00024 80 2PZ -0.00947 0.00369 -0.00004 0.00724 0.00095 81 3S -0.03721 -0.02220 -0.03528 0.08249 0.00125 82 3PX -0.00187 -0.00109 0.01107 -0.00568 -0.00070 83 3PY 0.02089 0.00460 -0.00156 -0.01127 -0.00013 84 3PZ -0.00832 0.01577 0.02065 -0.00308 0.00095 85 4XX 0.00124 0.00149 -0.00007 -0.00023 -0.00012 86 4YY 0.00051 -0.00110 -0.00002 0.00088 0.00003 87 4ZZ -0.00088 0.00015 0.00067 -0.00152 0.00003 88 4XY -0.00110 -0.00045 -0.00210 0.00146 -0.00005 89 4XZ -0.00096 0.00047 -0.00060 0.00014 0.00011 90 4YZ -0.00122 -0.00061 0.00028 0.00036 0.00001 91 7 H 1S 0.00830 -0.00157 -0.00546 0.00654 -0.00034 92 2S 0.00971 -0.00271 -0.01022 0.00960 -0.00056 93 8 H 1S -0.01117 0.00018 0.00047 -0.00004 0.00077 94 2S -0.00697 -0.00079 -0.00045 -0.01552 0.00024 95 9 H 1S -0.01249 -0.01459 -0.00171 0.00448 -0.00120 96 2S 0.01074 -0.01194 0.00301 -0.03591 -0.00161 97 10 H 1S 0.02805 0.03889 0.01024 -0.00225 -0.00078 98 2S 0.01624 0.06128 0.03853 -0.03069 0.00010 99 11 H 1S -0.00495 -0.01211 0.01137 -0.06542 -0.00032 100 2S 0.04597 -0.01646 0.02300 -0.13116 -0.00307 101 12 H 1S -0.06868 -0.00591 0.03098 0.01436 0.00412 102 2S -0.05723 -0.00999 0.04308 0.02113 0.00092 103 13 H 1S -0.01526 0.00746 0.00046 -0.07114 -0.00114 104 2S 0.02698 0.01271 0.01023 -0.13688 -0.00073 105 14 Cl 1S -0.00545 0.00411 -0.00021 0.00120 0.00054 106 2S 0.01911 -0.01607 0.00117 -0.00388 -0.00209 107 2PX 0.06722 -0.03261 0.00847 -0.00509 -0.00688 108 2PY -0.06218 0.01416 -0.01242 -0.01263 0.00386 109 2PZ -0.03847 -0.00231 -0.01922 -0.00099 0.00128 110 3S -0.04455 0.03562 0.00660 0.01440 0.00383 111 3PX -0.14855 0.07418 -0.01053 0.01522 0.01599 112 3PY 0.15369 -0.03330 0.03151 0.03138 -0.00969 113 3PZ 0.10309 0.00755 0.04992 0.00572 -0.00354 114 4S 0.02873 0.00194 -0.00154 -0.00043 -0.00160 115 4PX -0.04633 0.03582 -0.00612 0.00321 0.00609 116 4PY 0.07110 -0.01685 0.02906 0.02343 -0.00517 117 4PZ 0.05684 0.00203 0.03159 0.01154 -0.00262 118 5XX -0.01108 0.00186 0.00078 0.00324 0.00105 119 5YY 0.00392 -0.00225 -0.00109 0.00293 -0.00041 120 5ZZ 0.00072 0.00251 0.00227 -0.00290 -0.00016 121 5XY -0.00115 0.00371 -0.00313 0.00104 0.00003 122 5XZ -0.00354 0.00302 -0.00098 -0.00091 0.00044 123 5YZ 0.00327 -0.00028 -0.00043 -0.00243 -0.00010 124 15 H 1S -0.01845 0.00712 -0.01530 0.00244 0.00050 125 2S -0.00167 0.00560 -0.00545 -0.03936 0.00042 126 16 H 1S 0.02505 -0.00280 0.03979 0.00016 0.00017 127 2S 0.02496 0.00740 0.07369 -0.03011 0.00002 41 42 43 44 45 41 4YY 0.00175 42 4ZZ -0.00013 0.00185 43 4XY 0.00038 -0.00011 0.00123 44 4XZ -0.00008 0.00050 0.00052 0.00091 45 4YZ 0.00069 0.00067 0.00025 0.00031 0.00112 46 4 C 1S 0.00092 0.00000 -0.00080 -0.00400 -0.00053 47 2S -0.00247 0.00004 0.00212 0.00707 0.00079 48 2PX 0.00215 -0.00309 -0.00757 -0.01162 -0.00262 49 2PY -0.00509 -0.00145 0.01145 0.00234 0.00110 50 2PZ -0.00187 0.00430 -0.00098 0.00569 -0.00282 51 3S -0.00041 0.00177 0.00320 0.00673 0.00093 52 3PX 0.00238 -0.00362 -0.00162 -0.00384 -0.00022 53 3PY -0.00094 -0.00047 0.00616 0.00188 0.00113 54 3PZ -0.00102 0.00340 -0.00039 0.00367 0.00006 55 4XX -0.00065 0.00042 0.00036 0.00080 0.00054 56 4YY 0.00063 -0.00004 -0.00038 -0.00068 0.00019 57 4ZZ 0.00008 -0.00033 -0.00015 -0.00013 -0.00063 58 4XY -0.00115 0.00019 -0.00042 -0.00027 -0.00060 59 4XZ -0.00015 -0.00109 0.00041 0.00012 -0.00057 60 4YZ 0.00004 0.00016 -0.00046 -0.00010 0.00006 61 5 C 1S 0.00081 -0.00050 -0.00018 0.00045 -0.00003 62 2S -0.00212 0.00029 0.00063 -0.00089 0.00016 63 2PX 0.00197 0.00012 -0.00201 0.00212 0.00040 64 2PY 0.00436 0.00035 -0.00227 0.00101 -0.00041 65 2PZ -0.00185 -0.00250 0.00066 -0.00029 0.00068 66 3S -0.00536 0.00138 -0.00181 -0.00211 -0.00078 67 3PX 0.00042 0.00199 -0.00077 0.00202 0.00119 68 3PY 0.00375 -0.00239 0.00083 0.00078 -0.00045 69 3PZ -0.00261 -0.00190 -0.00080 -0.00130 -0.00123 70 4XX 0.00004 -0.00017 0.00030 0.00027 0.00012 71 4YY 0.00002 -0.00004 -0.00026 -0.00016 0.00005 72 4ZZ -0.00003 0.00028 -0.00011 0.00007 -0.00013 73 4XY -0.00014 -0.00007 0.00026 0.00013 0.00007 74 4XZ 0.00011 -0.00010 -0.00008 -0.00008 0.00002 75 4YZ 0.00021 0.00004 -0.00005 -0.00008 0.00006 76 6 C 1S 0.00011 0.00002 0.00036 0.00024 0.00012 77 2S 0.00039 0.00023 -0.00108 -0.00080 -0.00067 78 2PX 0.00160 -0.00001 -0.00037 0.00013 0.00072 79 2PY -0.00134 -0.00013 0.00155 0.00108 0.00041 80 2PZ 0.00049 0.00157 -0.00004 0.00025 0.00007 81 3S -0.00024 0.00482 -0.00288 0.00055 0.00183 82 3PX 0.00147 -0.00072 -0.00023 -0.00040 0.00019 83 3PY -0.00112 -0.00103 0.00091 0.00012 -0.00065 84 3PZ 0.00144 -0.00028 0.00107 0.00035 0.00045 85 4XX 0.00004 -0.00009 -0.00002 0.00008 0.00000 86 4YY -0.00010 -0.00010 0.00017 -0.00001 0.00008 87 4ZZ 0.00004 0.00014 -0.00006 -0.00004 -0.00008 88 4XY 0.00009 -0.00001 0.00012 0.00008 0.00001 89 4XZ -0.00005 0.00007 0.00003 -0.00003 -0.00003 90 4YZ 0.00009 0.00005 -0.00006 -0.00003 -0.00002 91 7 H 1S -0.00030 -0.00047 0.00056 0.00034 0.00025 92 2S -0.00044 -0.00068 0.00117 0.00061 0.00038 93 8 H 1S 0.00061 0.00136 -0.00040 -0.00016 -0.00028 94 2S 0.00004 0.00132 -0.00030 -0.00030 -0.00086 95 9 H 1S 0.00012 0.00199 -0.00035 0.00005 -0.00074 96 2S 0.00000 0.00038 -0.00059 -0.00025 -0.00216 97 10 H 1S 0.00005 -0.00075 0.00006 0.00122 0.00056 98 2S 0.00179 -0.00224 0.00136 0.00142 0.00034 99 11 H 1S -0.00117 0.00006 -0.00025 0.00433 -0.00321 100 2S -0.00056 -0.00341 -0.00038 0.00072 -0.00513 101 12 H 1S 0.00463 -0.00016 -0.00588 -0.00218 0.00150 102 2S 0.00548 0.00049 -0.00447 -0.00255 0.00260 103 13 H 1S -0.00075 0.00193 -0.00005 -0.00392 0.00234 104 2S -0.00215 -0.00212 0.00086 -0.00413 -0.00198 105 14 Cl 1S 0.00016 0.00031 0.00025 0.00023 0.00001 106 2S -0.00046 -0.00113 -0.00100 -0.00092 0.00004 107 2PX -0.00121 -0.00218 0.00118 -0.00085 0.00069 108 2PY 0.00127 0.00069 0.00063 0.00061 -0.00069 109 2PZ -0.00043 0.00251 0.00000 0.00051 0.00024 110 3S 0.00016 0.00097 0.00214 0.00250 0.00030 111 3PX 0.00043 0.00215 -0.00417 0.00251 -0.00185 112 3PY -0.00187 -0.00054 -0.00138 -0.00131 0.00184 113 3PZ 0.00075 -0.00679 0.00037 -0.00153 -0.00029 114 4S -0.00125 0.00000 0.00223 0.00100 0.00002 115 4PX -0.00091 0.00092 -0.00049 0.00165 -0.00101 116 4PY -0.00040 0.00031 -0.00058 -0.00070 0.00180 117 4PZ 0.00088 -0.00371 0.00071 -0.00037 0.00007 118 5XX 0.00061 0.00008 -0.00070 0.00000 0.00009 119 5YY -0.00015 0.00012 0.00011 0.00006 0.00007 120 5ZZ -0.00008 -0.00001 0.00034 -0.00002 0.00008 121 5XY -0.00012 -0.00008 0.00021 0.00030 -0.00019 122 5XZ -0.00022 0.00017 -0.00014 -0.00013 0.00009 123 5YZ -0.00005 -0.00021 -0.00002 -0.00005 -0.00014 124 15 H 1S -0.00098 0.00227 0.00026 -0.00032 -0.00071 125 2S -0.00128 0.00097 0.00019 -0.00147 -0.00143 126 16 H 1S -0.00085 -0.00091 0.00026 0.00000 0.00117 127 2S 0.00100 -0.00267 0.00135 -0.00069 0.00127 46 47 48 49 50 46 4 C 1S 2.05078 47 2S -0.05843 0.32094 48 2PX -0.01659 0.03314 0.31313 49 2PY 0.00416 -0.00576 0.01278 0.42856 50 2PZ -0.00474 0.00241 -0.02837 0.01336 0.42222 51 3S -0.17415 0.27697 0.04161 0.00169 0.02431 52 3PX -0.01547 0.03156 0.10582 -0.00398 -0.01864 53 3PY -0.00659 0.00457 -0.00892 0.17594 0.01616 54 3PZ -0.00776 0.01335 -0.02147 0.00605 0.16295 55 4XX -0.01391 -0.00769 -0.02325 0.00733 -0.01030 56 4YY -0.01719 -0.00145 0.01340 -0.00904 -0.01378 57 4ZZ -0.01748 -0.00120 0.00419 -0.00353 0.02535 58 4XY 0.00119 -0.00270 0.00698 0.01358 0.00144 59 4XZ 0.00032 -0.00084 -0.01103 0.00150 0.00296 60 4YZ -0.00098 0.00260 0.00169 -0.01377 -0.00550 61 5 C 1S 0.01066 -0.02032 -0.03201 -0.05197 0.02259 62 2S -0.02137 0.03491 0.06216 0.10447 -0.04734 63 2PX 0.04012 -0.08310 -0.07412 -0.14520 0.06473 64 2PY 0.04998 -0.10743 -0.13786 -0.19297 0.08848 65 2PZ -0.02209 0.04776 0.06428 0.08568 -0.02975 66 3S 0.01171 -0.00439 0.06972 0.11947 -0.05953 67 3PX 0.00783 -0.02455 -0.03953 -0.05716 0.02845 68 3PY 0.00964 -0.03126 -0.06894 -0.08900 0.05642 69 3PZ -0.00169 0.00875 0.03906 0.04749 -0.00982 70 4XX 0.00015 -0.00113 -0.00574 0.00085 -0.00102 71 4YY -0.00397 0.00691 0.00560 -0.00453 -0.00601 72 4ZZ 0.00103 -0.00310 -0.00363 -0.00299 0.00916 73 4XY -0.00430 0.00860 0.00291 0.00825 -0.00473 74 4XZ 0.00186 -0.00364 -0.00102 -0.00477 -0.00281 75 4YZ 0.00270 -0.00526 -0.00430 -0.00614 -0.00500 76 6 C 1S -0.00236 0.00465 0.00286 0.01124 0.00325 77 2S 0.00531 -0.01327 -0.00634 -0.02853 -0.00386 78 2PX -0.00220 0.00288 -0.00154 -0.00443 -0.00852 79 2PY -0.01057 0.02728 0.02374 0.04844 0.00018 80 2PZ 0.00272 -0.00375 -0.00425 0.00424 -0.01115 81 3S 0.00173 -0.00063 -0.00776 -0.04429 -0.03605 82 3PX -0.00045 -0.00063 0.00298 -0.01976 -0.01548 83 3PY -0.00426 0.01014 0.01678 0.03838 0.00405 84 3PZ 0.00134 -0.00125 -0.00970 0.00531 -0.01438 85 4XX 0.00068 -0.00152 -0.00151 -0.00367 0.00167 86 4YY -0.00191 0.00377 0.00410 0.00929 -0.00217 87 4ZZ 0.00052 -0.00132 -0.00152 -0.00295 0.00101 88 4XY -0.00087 0.00209 0.00140 0.00395 -0.00056 89 4XZ -0.00020 0.00044 0.00054 0.00107 -0.00111 90 4YZ 0.00055 -0.00139 -0.00161 -0.00245 -0.00055 91 7 H 1S -0.00835 0.01828 0.01951 0.03137 -0.00482 92 2S -0.01059 0.02423 0.02470 0.05546 -0.00387 93 8 H 1S 0.00408 -0.00780 -0.00811 -0.01208 -0.00532 94 2S 0.00343 -0.00779 -0.00820 -0.01002 0.01588 95 9 H 1S 0.00690 -0.01964 -0.01992 -0.01408 0.02608 96 2S 0.01076 -0.02472 -0.02610 -0.02856 0.06679 97 10 H 1S 0.01070 -0.02489 -0.01562 -0.02000 0.00546 98 2S 0.01411 -0.02922 -0.04014 -0.04278 0.01164 99 11 H 1S -0.05435 0.10497 0.00763 -0.01528 0.27101 100 2S -0.00476 0.01620 -0.00136 -0.01445 0.24242 101 12 H 1S -0.05705 0.11596 0.07064 -0.23691 -0.12128 102 2S -0.01307 0.03619 0.04332 -0.19302 -0.10316 103 13 H 1S 0.00389 -0.01078 0.01091 -0.00262 -0.01204 104 2S 0.00309 -0.01057 0.01227 -0.00497 0.01631 105 14 Cl 1S -0.00043 0.00086 -0.00284 0.00045 -0.00017 106 2S 0.00176 -0.00354 0.01135 -0.00218 0.00046 107 2PX 0.00575 -0.01275 0.03132 -0.00544 0.00243 108 2PY -0.00269 0.00653 -0.01407 0.00287 -0.00361 109 2PZ 0.00055 0.00002 -0.00116 0.00032 -0.00465 110 3S -0.00446 0.00869 -0.03281 0.00403 -0.00262 111 3PX -0.01469 0.03406 -0.08513 0.01497 -0.00636 112 3PY 0.00703 -0.01710 0.03806 -0.00725 0.00968 113 3PZ -0.00147 0.00017 0.00300 -0.00086 0.01303 114 4S 0.00168 -0.00235 -0.00384 0.00639 0.00570 115 4PX -0.00565 0.01383 -0.04358 0.01132 0.00045 116 4PY 0.00464 -0.01025 0.02149 -0.00858 0.00365 117 4PZ -0.00035 -0.00018 0.00316 -0.00102 0.00925 118 5XX -0.00084 0.00205 -0.00216 -0.00054 -0.00037 119 5YY 0.00045 -0.00095 0.00102 0.00010 0.00025 120 5ZZ 0.00026 -0.00057 -0.00156 0.00004 -0.00053 121 5XY -0.00056 0.00122 -0.00457 0.00179 -0.00006 122 5XZ -0.00041 0.00091 -0.00266 0.00094 -0.00189 123 5YZ 0.00011 -0.00027 0.00043 0.00025 0.00077 124 15 H 1S 0.00057 0.00140 -0.00196 0.00232 -0.00306 125 2S 0.00177 -0.00309 0.00332 -0.00057 0.00459 126 16 H 1S -0.00151 0.00301 -0.00077 0.00147 -0.00072 127 2S -0.00063 0.00021 0.00044 -0.00333 -0.00191 51 52 53 54 55 51 3S 0.27187 52 3PX 0.02863 0.04694 53 3PY 0.01256 -0.00363 0.07674 54 3PZ 0.01971 -0.01229 0.00573 0.06907 55 4XX -0.00988 -0.00794 0.00278 -0.00216 0.00353 56 4YY 0.00042 0.00439 -0.00457 -0.00554 -0.00099 57 4ZZ 0.00178 0.00136 -0.00058 0.00821 -0.00147 58 4XY -0.00311 -0.00018 0.00382 0.00071 0.00022 59 4XZ -0.00220 -0.00198 0.00134 -0.00028 0.00049 60 4YZ 0.00186 0.00102 -0.00589 -0.00192 -0.00009 61 5 C 1S 0.00654 -0.00166 -0.00868 0.00328 -0.00055 62 2S 0.00848 0.00681 0.02698 -0.01044 0.00018 63 2PX -0.09835 -0.01250 -0.05540 0.02551 0.01218 64 2PY -0.08988 -0.05394 -0.07705 0.03073 -0.00142 65 2PZ 0.04255 0.03618 0.03221 -0.01088 0.00099 66 3S -0.02963 0.00127 0.02668 -0.01266 0.00250 67 3PX -0.03129 -0.01054 -0.02155 0.01454 0.00648 68 3PY -0.02113 -0.01904 -0.03044 0.01620 -0.00288 69 3PZ 0.00447 0.01746 0.01536 -0.00615 0.00025 70 4XX -0.00286 -0.00062 0.00060 -0.00001 0.00105 71 4YY 0.00784 0.00284 -0.00185 -0.00239 -0.00060 72 4ZZ -0.00309 -0.00277 -0.00103 0.00327 -0.00023 73 4XY 0.00820 0.00162 0.00376 -0.00179 0.00001 74 4XZ -0.00410 0.00018 -0.00205 -0.00118 0.00042 75 4YZ -0.00520 -0.00192 -0.00257 -0.00220 0.00021 76 6 C 1S 0.00578 0.00211 0.00722 0.00225 0.00059 77 2S -0.00997 -0.00376 -0.01350 -0.00300 -0.00188 78 2PX 0.02570 0.00017 0.00211 -0.01129 -0.00135 79 2PY 0.04534 0.02706 0.03221 -0.00323 0.00469 80 2PZ -0.02678 -0.00971 0.00610 -0.01222 0.00181 81 3S 0.00270 -0.01030 -0.02188 -0.00563 0.00057 82 3PX 0.00973 0.00340 -0.00672 -0.01070 -0.00096 83 3PY 0.01805 0.01383 0.02039 -0.00096 0.00165 84 3PZ -0.01115 -0.00403 0.00557 -0.00908 0.00115 85 4XX -0.00199 0.00004 -0.00169 0.00114 0.00033 86 4YY 0.00490 0.00167 0.00362 -0.00068 -0.00015 87 4ZZ -0.00239 -0.00115 -0.00078 -0.00054 -0.00006 88 4XY 0.00367 0.00085 0.00200 -0.00018 0.00002 89 4XZ -0.00088 0.00012 0.00028 -0.00047 0.00005 90 4YZ -0.00236 -0.00163 -0.00146 -0.00003 -0.00014 91 7 H 1S 0.04273 0.01743 0.01789 -0.00352 0.00074 92 2S 0.04536 0.01743 0.02689 -0.00191 0.00105 93 8 H 1S -0.02017 -0.00890 -0.00188 -0.00924 0.00017 94 2S -0.02114 -0.00957 -0.00091 -0.00260 -0.00057 95 9 H 1S -0.02621 -0.02275 -0.00908 0.01159 -0.00119 96 2S -0.02746 -0.01933 -0.01047 0.02078 -0.00288 97 10 H 1S -0.04720 0.00209 -0.01139 0.00601 0.00896 98 2S -0.04323 0.00011 -0.01453 0.00467 0.00764 99 11 H 1S 0.10600 0.00687 0.00376 0.10262 -0.01207 100 2S 0.01972 0.00250 0.00245 0.08077 -0.01076 101 12 H 1S 0.09848 0.03868 -0.09870 -0.04393 -0.00880 102 2S 0.02811 0.02405 -0.08079 -0.03810 -0.00553 103 13 H 1S -0.01384 0.00439 0.00460 -0.02416 -0.00162 104 2S -0.02124 0.00984 0.00305 -0.01831 -0.00398 105 14 Cl 1S 0.00063 -0.00075 0.00092 0.00054 0.00009 106 2S -0.00226 0.00288 -0.00396 -0.00234 -0.00040 107 2PX -0.02379 0.01693 -0.00778 -0.00185 -0.00022 108 2PY 0.01521 -0.00870 0.00116 -0.00352 -0.00015 109 2PZ -0.00273 -0.00304 -0.00016 -0.00740 0.00021 110 3S 0.01173 -0.00994 0.00874 0.00422 0.00172 111 3PX 0.06052 -0.04499 0.01499 0.00135 0.00129 112 3PY -0.04106 0.02230 -0.00442 0.00971 0.00021 113 3PZ 0.00499 0.00975 -0.00061 0.01874 -0.00094 114 4S -0.01194 0.00285 0.00312 0.00343 0.00133 115 4PX 0.01855 -0.01970 0.00790 0.00170 0.00169 116 4PY -0.02292 0.01321 -0.00348 0.00501 -0.00014 117 4PZ 0.00166 0.00677 -0.00106 0.01277 -0.00036 118 5XX 0.00533 -0.00207 0.00035 0.00040 -0.00025 119 5YY -0.00191 0.00047 -0.00042 0.00041 0.00017 120 5ZZ -0.00151 0.00012 0.00025 -0.00070 0.00013 121 5XY 0.00167 -0.00196 0.00091 0.00028 0.00037 122 5XZ 0.00171 -0.00143 0.00094 -0.00108 0.00008 123 5YZ -0.00028 0.00027 0.00006 0.00015 -0.00006 124 15 H 1S -0.01454 -0.00254 -0.00303 -0.00518 0.00080 125 2S -0.01893 0.00057 -0.00117 -0.00864 -0.00093 126 16 H 1S 0.01001 0.00392 0.00326 -0.00309 -0.00115 127 2S 0.00840 0.00882 0.00409 -0.00609 -0.00312 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00051 0.00244 58 4XY -0.00025 -0.00011 0.00165 59 4XZ -0.00072 0.00038 -0.00029 0.00149 60 4YZ 0.00055 -0.00043 -0.00032 -0.00017 0.00074 61 5 C 1S -0.00324 0.00163 -0.00491 0.00244 0.00250 62 2S 0.00529 -0.00431 0.00920 -0.00463 -0.00450 63 2PX -0.00784 0.00260 -0.00257 0.00344 0.00386 64 2PY 0.00514 0.00399 -0.00923 0.00684 0.00392 65 2PZ 0.00533 -0.01058 0.00499 0.00335 0.00590 66 3S 0.00508 -0.00617 0.01273 -0.00610 -0.00456 67 3PX -0.00364 0.00012 -0.00071 0.00027 0.00174 68 3PY 0.00171 0.00426 -0.00674 0.00558 0.00112 69 3PZ 0.00203 -0.00411 0.00420 0.00213 0.00241 70 4XX -0.00042 -0.00046 -0.00004 0.00046 0.00017 71 4YY 0.00066 -0.00041 -0.00022 -0.00014 0.00049 72 4ZZ -0.00056 0.00111 -0.00011 -0.00019 -0.00050 73 4XY -0.00021 -0.00021 0.00015 -0.00012 -0.00017 74 4XZ -0.00003 -0.00017 -0.00007 0.00007 0.00016 75 4YZ 0.00038 -0.00032 -0.00032 0.00009 0.00021 76 6 C 1S -0.00205 0.00062 0.00006 -0.00015 -0.00068 77 2S 0.00411 -0.00114 -0.00053 0.00069 0.00147 78 2PX 0.00275 -0.00094 -0.00015 0.00062 0.00055 79 2PY -0.01132 0.00336 0.00061 -0.00161 -0.00260 80 2PZ -0.00228 0.00105 -0.00019 -0.00112 0.00051 81 3S 0.00567 -0.00578 -0.00029 -0.00358 0.00340 82 3PX 0.00212 -0.00082 -0.00086 0.00056 0.00111 83 3PY -0.00540 0.00220 0.00128 -0.00025 -0.00207 84 3PZ -0.00088 -0.00001 -0.00123 0.00017 -0.00006 85 4XX -0.00022 0.00001 -0.00007 0.00010 0.00012 86 4YY 0.00020 -0.00030 0.00037 -0.00008 -0.00021 87 4ZZ -0.00023 0.00044 -0.00017 -0.00004 -0.00006 88 4XY -0.00032 0.00005 0.00005 -0.00011 -0.00013 89 4XZ -0.00001 -0.00008 0.00002 -0.00002 0.00006 90 4YZ 0.00030 0.00004 -0.00007 -0.00008 -0.00006 91 7 H 1S -0.00276 0.00007 0.00106 -0.00047 -0.00100 92 2S -0.00335 -0.00020 0.00199 -0.00066 -0.00159 93 8 H 1S -0.00053 0.00130 -0.00072 -0.00059 0.00043 94 2S -0.00222 0.00387 -0.00057 -0.00029 -0.00067 95 9 H 1S -0.00250 0.00697 0.00037 -0.00367 -0.00585 96 2S -0.00461 0.01012 -0.00116 -0.00054 -0.00476 97 10 H 1S -0.00262 -0.00285 0.00270 0.00155 0.00158 98 2S -0.00361 -0.00122 -0.00133 0.00408 0.00212 99 11 H 1S -0.00850 0.01883 -0.00113 0.00309 -0.00281 100 2S -0.00853 0.01974 -0.00100 0.00598 -0.00411 101 12 H 1S 0.01222 -0.00462 -0.00889 -0.00463 0.01032 102 2S 0.01101 -0.00486 -0.00808 -0.00392 0.00819 103 13 H 1S 0.00016 0.00200 -0.00038 0.00208 0.00074 104 2S -0.00124 0.00610 -0.00063 0.00548 -0.00031 105 14 Cl 1S -0.00015 -0.00012 -0.00009 0.00004 -0.00003 106 2S 0.00059 0.00045 0.00034 -0.00022 0.00012 107 2PX 0.00150 0.00052 -0.00044 -0.00079 0.00056 108 2PY -0.00022 0.00014 0.00025 0.00046 -0.00002 109 2PZ 0.00041 0.00000 0.00019 -0.00037 0.00041 110 3S -0.00129 -0.00133 -0.00118 0.00054 -0.00029 111 3PX -0.00358 -0.00114 0.00116 0.00227 -0.00133 112 3PY 0.00050 -0.00040 -0.00044 -0.00134 0.00015 113 3PZ -0.00107 0.00000 -0.00045 0.00103 -0.00100 114 4S -0.00048 -0.00023 -0.00041 0.00046 -0.00005 115 4PX -0.00206 -0.00053 0.00034 0.00161 -0.00064 116 4PY 0.00082 -0.00040 -0.00108 -0.00128 0.00023 117 4PZ -0.00036 -0.00018 -0.00062 0.00013 -0.00054 118 5XX -0.00003 -0.00007 0.00005 -0.00012 -0.00006 119 5YY 0.00006 -0.00009 0.00003 -0.00016 0.00003 120 5ZZ -0.00007 0.00004 -0.00019 0.00019 0.00000 121 5XY -0.00032 -0.00012 0.00016 0.00024 -0.00006 122 5XZ -0.00013 -0.00011 0.00012 0.00013 0.00001 123 5YZ -0.00006 0.00011 0.00007 0.00014 -0.00004 124 15 H 1S -0.00061 0.00032 0.00064 -0.00028 0.00026 125 2S -0.00100 0.00268 0.00017 0.00114 -0.00023 126 16 H 1S 0.00120 0.00005 -0.00150 0.00034 -0.00029 127 2S 0.00221 0.00103 -0.00354 0.00165 -0.00063 61 62 63 64 65 61 5 C 1S 2.05125 62 2S -0.05358 0.30491 63 2PX -0.00184 -0.00105 0.39904 64 2PY 0.00073 -0.00039 -0.00015 0.38541 65 2PZ 0.00239 -0.00140 0.00761 0.00007 0.40312 66 3S -0.18806 0.28695 -0.01559 -0.01209 -0.00221 67 3PX 0.00007 0.00603 0.16735 -0.00577 0.00226 68 3PY 0.00317 -0.00621 0.00438 0.18467 -0.00245 69 3PZ -0.00113 0.00054 -0.00115 -0.00307 0.18578 70 4XX -0.01771 -0.00089 0.01754 -0.00348 0.01143 71 4YY -0.01453 -0.00730 -0.01169 0.00250 0.00938 72 4ZZ -0.01786 -0.00059 -0.00063 0.00017 -0.02484 73 4XY 0.00045 -0.00085 -0.00580 -0.01285 -0.00037 74 4XZ -0.00067 0.00169 0.01205 -0.00007 0.00048 75 4YZ 0.00008 -0.00019 -0.00054 0.00945 -0.00095 76 6 C 1S 0.01060 -0.01948 0.02665 -0.05362 -0.02220 77 2S -0.01894 0.03073 -0.05111 0.11173 0.04580 78 2PX -0.02339 0.04980 -0.03904 0.11154 0.04388 79 2PY 0.05569 -0.11248 0.10697 -0.23242 -0.09412 80 2PZ 0.02201 -0.04509 0.04106 -0.09701 -0.03004 81 3S 0.00130 0.01222 -0.07436 0.09356 0.05223 82 3PX -0.00375 0.01332 -0.01074 0.05540 0.02613 83 3PY 0.01294 -0.03570 0.04387 -0.10837 -0.04590 84 3PZ 0.00745 -0.01770 0.02099 -0.04003 -0.01356 85 4XX 0.00065 -0.00226 0.01011 -0.00258 0.00046 86 4YY -0.00441 0.00771 -0.00717 -0.00027 0.00642 87 4ZZ 0.00144 -0.00354 0.00158 -0.00305 -0.00969 88 4XY 0.00354 -0.00658 -0.00421 -0.00809 -0.00355 89 4XZ 0.00140 -0.00260 0.00004 -0.00401 0.00232 90 4YZ -0.00294 0.00537 -0.00350 0.00599 -0.00570 91 7 H 1S 0.00807 -0.01795 -0.00180 -0.03437 0.00199 92 2S 0.00922 -0.01815 -0.00452 -0.06625 0.00495 93 8 H 1S 0.00814 -0.02003 0.00547 -0.02082 -0.02863 94 2S 0.01049 -0.02282 0.01464 -0.03646 -0.06713 95 9 H 1S -0.05323 0.10212 -0.00497 -0.00151 -0.26677 96 2S -0.00566 0.01994 -0.00134 0.00189 -0.22993 97 10 H 1S -0.05306 0.10153 0.25168 -0.02359 0.08599 98 2S -0.00581 0.01894 0.22748 -0.01164 0.07563 99 11 H 1S 0.00971 -0.02418 0.01473 0.02523 -0.03138 100 2S 0.01388 -0.03122 0.03521 0.04694 -0.06978 101 12 H 1S 0.00907 -0.01986 0.00752 0.03787 0.00213 102 2S 0.00972 -0.01933 0.01392 0.06875 0.00472 103 13 H 1S 0.00209 -0.00211 0.00324 0.00606 0.00108 104 2S 0.00407 -0.00831 0.01115 0.01348 -0.00892 105 14 Cl 1S 0.00012 -0.00025 0.00083 0.00015 -0.00006 106 2S -0.00047 0.00095 -0.00310 -0.00054 -0.00003 107 2PX 0.00020 -0.00062 -0.00245 -0.00240 -0.00101 108 2PY 0.00033 -0.00059 0.00126 0.00239 -0.00011 109 2PZ -0.00046 0.00172 -0.00101 0.00025 0.00078 110 3S 0.00156 -0.00297 0.00999 0.00193 -0.00190 111 3PX -0.00038 0.00072 0.00622 0.00693 0.00167 112 3PY -0.00091 0.00186 -0.00373 -0.00716 0.00019 113 3PZ 0.00128 -0.00472 0.00328 -0.00078 -0.00238 114 4S 0.00022 -0.00126 0.00071 0.00035 0.00329 115 4PX -0.00008 -0.00046 0.00504 0.00369 0.00332 116 4PY -0.00030 0.00066 -0.00064 -0.00034 -0.00017 117 4PZ 0.00080 -0.00313 0.00235 -0.00083 -0.00139 118 5XX 0.00008 -0.00002 -0.00047 0.00003 -0.00046 119 5YY -0.00019 0.00043 -0.00038 -0.00012 -0.00013 120 5ZZ 0.00030 -0.00062 0.00142 0.00058 -0.00022 121 5XY 0.00008 -0.00010 0.00062 -0.00009 -0.00019 122 5XZ -0.00018 0.00038 -0.00042 0.00022 0.00071 123 5YZ 0.00000 -0.00003 0.00005 0.00010 -0.00003 124 15 H 1S 0.00320 -0.00700 0.00646 -0.01381 0.00458 125 2S 0.00283 -0.00746 0.00647 -0.01072 -0.01463 126 16 H 1S -0.00720 0.01543 -0.01609 0.03383 0.00586 127 2S -0.00676 0.01681 -0.02826 0.05741 0.00320 66 67 68 69 70 66 3S 0.30566 67 3PX -0.00069 0.07394 68 3PY -0.02076 -0.00433 0.10218 69 3PZ 0.00669 -0.00281 -0.00436 0.09063 70 4XX -0.00063 0.00743 -0.00123 0.00475 0.00160 71 4YY -0.00628 -0.00496 0.00080 0.00411 -0.00032 72 4ZZ 0.00073 -0.00018 0.00022 -0.01107 -0.00069 73 4XY -0.00078 -0.00225 -0.00528 -0.00018 -0.00022 74 4XZ 0.00146 0.00485 0.00007 0.00018 0.00054 75 4YZ -0.00049 -0.00029 0.00383 -0.00064 -0.00016 76 6 C 1S 0.00576 0.00596 -0.01074 -0.00547 0.00082 77 2S 0.00203 -0.01607 0.03416 0.01471 -0.00223 78 2PX 0.04107 -0.01936 0.05922 0.02355 -0.00844 79 2PY -0.11728 0.04765 -0.10515 -0.04540 0.00210 80 2PZ -0.05419 0.02107 -0.05295 -0.01429 -0.00087 81 3S -0.00710 -0.01849 0.01226 0.01378 -0.00307 82 3PX 0.00850 -0.00741 0.02975 0.01360 -0.00345 83 3PY -0.03658 0.01851 -0.04758 -0.02041 0.00071 84 3PZ -0.02539 0.00957 -0.01896 -0.00845 0.00011 85 4XX -0.00140 0.00426 -0.00092 0.00007 0.00077 86 4YY 0.00803 -0.00303 0.00047 0.00312 -0.00024 87 4ZZ -0.00480 0.00062 -0.00173 -0.00424 -0.00044 88 4XY -0.00712 -0.00142 -0.00451 -0.00181 -0.00030 89 4XZ -0.00286 -0.00010 -0.00243 0.00126 0.00022 90 4YZ 0.00562 -0.00147 0.00267 -0.00260 -0.00029 91 7 H 1S -0.02927 0.00165 -0.01807 -0.00121 -0.00223 92 2S -0.02067 -0.00018 -0.02988 0.00190 -0.00147 93 8 H 1S -0.03865 0.00591 -0.02038 -0.01479 -0.00287 94 2S -0.03572 0.00682 -0.02125 -0.02848 -0.00317 95 9 H 1S 0.09858 0.00075 -0.00105 -0.12150 -0.00788 96 2S 0.01480 -0.00183 0.00512 -0.10182 -0.00724 97 10 H 1S 0.08807 0.10775 -0.01022 0.03644 0.01444 98 2S 0.00225 0.09411 0.00162 0.02993 0.01386 99 11 H 1S -0.05054 0.00614 0.03413 -0.01452 -0.00205 100 2S -0.05170 0.00745 0.04508 -0.02533 -0.00219 101 12 H 1S -0.04026 0.00329 0.02007 -0.01021 -0.00191 102 2S -0.03087 0.00487 0.03096 -0.00715 -0.00122 103 13 H 1S -0.02067 0.00160 0.00974 0.00747 0.00012 104 2S -0.02924 -0.00229 0.02084 0.00709 0.00000 105 14 Cl 1S -0.00135 0.00041 0.00008 -0.00112 0.00012 106 2S 0.00543 -0.00166 -0.00021 0.00419 -0.00049 107 2PX 0.00520 -0.00248 -0.00285 0.00505 -0.00111 108 2PY -0.00191 -0.00075 0.00398 -0.00040 0.00025 109 2PZ -0.00127 0.00313 -0.00120 0.00241 -0.00007 110 3S -0.01395 0.00749 0.00182 -0.00882 0.00159 111 3PX -0.00514 0.00839 0.00977 -0.00614 0.00328 112 3PY 0.00391 0.00249 -0.01284 0.00227 -0.00056 113 3PZ 0.00180 -0.00957 0.00287 -0.00551 0.00018 114 4S -0.00327 0.00076 -0.00115 0.00071 0.00036 115 4PX -0.00246 0.00457 0.00440 -0.00080 0.00194 116 4PY 0.00015 0.00197 -0.00469 -0.00031 -0.00020 117 4PZ 0.00119 -0.00479 0.00061 -0.00408 0.00008 118 5XX -0.00053 0.00027 0.00020 -0.00104 0.00002 119 5YY 0.00148 -0.00008 -0.00060 0.00011 -0.00008 120 5ZZ -0.00141 0.00035 0.00076 -0.00003 0.00015 121 5XY -0.00013 0.00067 -0.00022 -0.00004 0.00002 122 5XZ -0.00016 -0.00002 0.00044 0.00036 0.00011 123 5YZ 0.00010 -0.00010 0.00023 0.00016 -0.00001 124 15 H 1S -0.01502 -0.00213 -0.01321 0.01104 0.00027 125 2S -0.02055 -0.00328 -0.00613 0.00274 -0.00082 126 16 H 1S 0.03448 -0.00905 0.03440 0.00361 -0.00218 127 2S 0.02523 -0.01731 0.05012 0.00028 -0.00284 71 72 73 74 75 71 4YY 0.00150 72 4ZZ -0.00063 0.00203 73 4XY 0.00019 0.00005 0.00080 74 4XZ -0.00030 -0.00017 -0.00016 0.00047 75 4YZ 0.00007 0.00009 -0.00030 0.00000 0.00057 76 6 C 1S -0.00462 0.00139 0.00329 0.00133 -0.00295 77 2S 0.00778 -0.00346 -0.00647 -0.00236 0.00543 78 2PX 0.00756 -0.00082 0.00409 0.00030 0.00385 79 2PY 0.00187 0.00345 0.00811 0.00325 -0.00700 80 2PZ -0.00615 0.00958 0.00379 -0.00173 0.00574 81 3S 0.00938 -0.00435 -0.00574 -0.00315 0.00571 82 3PX 0.00402 -0.00119 0.00165 0.00056 0.00199 83 3PY 0.00035 0.00190 0.00382 0.00143 -0.00351 84 3PZ -0.00292 0.00397 0.00172 -0.00057 0.00282 85 4XX -0.00038 -0.00027 -0.00027 0.00032 -0.00032 86 4YY 0.00046 -0.00055 0.00033 -0.00006 -0.00027 87 4ZZ -0.00037 0.00110 0.00024 -0.00011 0.00043 88 4XY 0.00047 0.00008 0.00039 -0.00014 -0.00024 89 4XZ -0.00013 -0.00005 0.00000 -0.00004 0.00002 90 4YZ -0.00039 0.00049 -0.00021 -0.00012 0.00028 91 7 H 1S 0.00822 -0.00304 0.00279 0.00087 -0.00250 92 2S 0.00578 -0.00265 0.00433 0.00076 -0.00377 93 8 H 1S -0.00112 0.00680 0.00086 -0.00192 0.00584 94 2S -0.00376 0.00925 0.00196 -0.00131 0.00394 95 9 H 1S -0.00904 0.01751 0.00002 -0.00016 0.00062 96 2S -0.00727 0.01639 0.00016 -0.00090 0.00063 97 10 H 1S -0.00825 -0.00581 -0.00354 0.00831 -0.00126 98 2S -0.00636 -0.00578 -0.00352 0.00721 -0.00100 99 11 H 1S -0.00178 0.00655 -0.00026 -0.00283 -0.00480 100 2S -0.00441 0.00885 -0.00200 -0.00153 -0.00283 101 12 H 1S 0.00809 -0.00332 -0.00020 0.00150 0.00259 102 2S 0.00557 -0.00289 -0.00223 0.00164 0.00377 103 13 H 1S 0.00028 0.00023 0.00001 0.00071 0.00009 104 2S -0.00089 0.00174 -0.00023 0.00065 0.00011 105 14 Cl 1S -0.00008 -0.00003 -0.00003 0.00001 -0.00001 106 2S 0.00032 0.00013 0.00012 -0.00003 0.00003 107 2PX 0.00072 0.00027 0.00012 -0.00003 -0.00008 108 2PY -0.00019 -0.00004 0.00062 0.00001 0.00021 109 2PZ 0.00003 0.00001 0.00012 -0.00010 0.00005 110 3S -0.00090 -0.00036 -0.00038 0.00015 0.00009 111 3PX -0.00200 -0.00069 -0.00053 -0.00015 0.00036 112 3PY 0.00045 0.00014 -0.00146 -0.00002 -0.00055 113 3PZ -0.00023 -0.00001 -0.00028 0.00007 -0.00013 114 4S -0.00032 -0.00005 -0.00026 -0.00016 -0.00008 115 4PX -0.00125 -0.00038 -0.00046 -0.00014 0.00011 116 4PY 0.00022 0.00002 -0.00104 0.00005 -0.00011 117 4PZ -0.00013 -0.00002 -0.00018 -0.00002 -0.00008 118 5XX 0.00001 -0.00001 0.00003 -0.00001 0.00002 119 5YY 0.00001 0.00003 0.00000 -0.00003 0.00000 120 5ZZ -0.00009 -0.00001 -0.00005 0.00005 0.00002 121 5XY -0.00002 0.00002 0.00016 0.00001 0.00000 122 5XZ 0.00000 -0.00008 -0.00001 0.00002 0.00001 123 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 124 15 H 1S -0.00059 0.00082 0.00080 0.00079 0.00031 125 2S -0.00127 0.00283 0.00106 0.00052 0.00081 126 16 H 1S 0.00063 0.00023 0.00104 -0.00047 0.00078 127 2S 0.00098 0.00021 0.00067 -0.00060 0.00135 76 77 78 79 80 76 6 C 1S 2.05118 77 2S -0.05318 0.30370 78 2PX -0.00237 0.00366 0.38239 79 2PY -0.00236 0.00163 0.00683 0.39515 80 2PZ -0.00141 -0.00265 -0.00270 -0.00671 0.40227 81 3S -0.18758 0.28259 -0.00871 -0.00622 0.00876 82 3PX 0.00216 0.00094 0.17449 0.00295 -0.00552 83 3PY 0.00334 -0.00095 0.00724 0.17779 -0.01015 84 3PZ -0.00143 0.00191 -0.00055 -0.00282 0.17846 85 4XX -0.01526 -0.00576 -0.01407 0.00202 -0.00804 86 4YY -0.01671 -0.00268 0.01245 0.00054 -0.01282 87 4ZZ -0.01764 -0.00076 0.00486 0.00234 0.02383 88 4XY -0.00173 0.00342 0.00326 0.01491 -0.00203 89 4XZ 0.00014 -0.00057 -0.00695 -0.00194 0.00631 90 4YZ 0.00078 -0.00198 -0.00192 -0.01231 0.00419 91 7 H 1S -0.05393 0.10498 0.12320 0.20718 -0.11386 92 2S -0.00956 0.02757 0.10504 0.17812 -0.09892 93 8 H 1S -0.05233 0.09876 0.03182 0.01248 0.26435 94 2S -0.00475 0.01794 0.02726 0.01079 0.23795 95 9 H 1S 0.00804 -0.02060 -0.00947 0.01859 0.02875 96 2S 0.01069 -0.02267 -0.01169 0.03503 0.06424 97 10 H 1S 0.00828 -0.01807 -0.02668 0.01897 -0.00003 98 2S 0.00962 -0.01815 -0.05468 0.03637 -0.00175 99 11 H 1S 0.00481 -0.00787 -0.00589 0.01543 -0.00413 100 2S 0.00442 -0.00657 -0.00741 0.01453 0.01490 101 12 H 1S -0.00788 0.01681 0.01189 -0.03341 -0.00537 102 2S -0.00897 0.02098 0.01160 -0.05585 -0.00305 103 13 H 1S 0.00405 -0.00608 0.01232 0.00060 -0.00703 104 2S 0.00335 -0.00439 0.00973 -0.00048 0.01226 105 14 Cl 1S -0.00039 0.00080 -0.00268 -0.00006 -0.00015 106 2S 0.00157 -0.00329 0.01104 0.00049 0.00062 107 2PX 0.00491 -0.00929 0.02637 0.00077 0.00087 108 2PY 0.00347 -0.00527 0.01372 0.00080 0.00300 109 2PZ 0.00048 -0.00167 0.00097 0.00053 -0.00320 110 3S -0.00443 0.00744 -0.02980 -0.00050 -0.00171 111 3PX -0.01277 0.02559 -0.07114 -0.00343 -0.00190 112 3PY -0.00937 0.01304 -0.03720 -0.00195 -0.00770 113 3PZ -0.00124 0.00437 -0.00276 -0.00113 0.00934 114 4S 0.00078 0.00086 -0.01069 -0.00675 0.00249 115 4PX -0.00522 0.01227 -0.04218 -0.00610 0.00019 116 4PY -0.00578 0.00923 -0.02473 -0.00425 -0.00373 117 4PZ -0.00033 0.00164 -0.00124 -0.00124 0.00610 118 5XX -0.00059 0.00106 -0.00064 0.00087 0.00013 119 5YY 0.00018 -0.00065 0.00080 -0.00052 0.00019 120 5ZZ -0.00006 0.00004 -0.00166 -0.00018 -0.00018 121 5XY 0.00078 -0.00177 0.00483 0.00146 0.00050 122 5XZ -0.00040 0.00100 -0.00222 -0.00021 -0.00122 123 5YZ -0.00001 0.00003 0.00007 0.00032 -0.00061 124 15 H 1S 0.00789 -0.01955 0.02262 -0.00316 0.02640 125 2S 0.00975 -0.02025 0.03742 -0.00137 0.05741 126 16 H 1S 0.00825 -0.01737 0.02903 -0.01838 -0.00466 127 2S 0.00897 -0.01636 0.05329 -0.03605 -0.01142 81 82 83 84 85 81 3S 0.31486 82 3PX -0.01157 0.08514 83 3PY -0.00948 0.00214 0.08237 84 3PZ 0.00271 -0.00102 -0.00425 0.08197 85 4XX -0.00518 -0.00561 0.00073 -0.00353 0.00133 86 4YY -0.00194 0.00533 0.00099 -0.00565 -0.00014 87 4ZZ 0.00041 0.00187 0.00068 0.01051 -0.00064 88 4XY 0.00418 0.00162 0.00657 -0.00102 -0.00021 89 4XZ -0.00006 -0.00293 -0.00122 0.00276 0.00007 90 4YZ -0.00160 -0.00111 -0.00542 0.00191 -0.00011 91 7 H 1S 0.09232 0.05680 0.09599 -0.04968 -0.00296 92 2S 0.01921 0.04901 0.08341 -0.04388 -0.00159 93 8 H 1S 0.09906 0.01124 0.00071 0.11821 -0.00851 94 2S 0.01436 0.00949 0.00171 0.10463 -0.00696 95 9 H 1S -0.03298 -0.01268 0.01612 0.01292 -0.00171 96 2S -0.03953 -0.01100 0.02047 0.02735 -0.00202 97 10 H 1S -0.03737 -0.00991 0.01054 0.00342 0.00671 98 2S -0.03687 -0.01996 0.01489 0.00428 0.00726 99 11 H 1S -0.03595 -0.00921 0.01028 -0.00694 0.00039 100 2S -0.05104 -0.00849 0.01258 0.00283 0.00015 101 12 H 1S 0.04028 0.01827 -0.02585 -0.00185 0.00033 102 2S 0.04111 0.01590 -0.03476 0.00023 0.00024 103 13 H 1S -0.02953 0.00746 -0.00211 -0.00920 -0.00087 104 2S -0.04265 0.00562 0.00131 -0.00009 -0.00152 105 14 Cl 1S 0.00065 -0.00109 -0.00114 0.00037 0.00004 106 2S -0.00308 0.00464 0.00458 -0.00141 -0.00014 107 2PX -0.02709 0.02172 0.00410 -0.00101 0.00014 108 2PY -0.03641 0.02079 -0.00197 0.00422 0.00010 109 2PZ 0.01127 -0.00584 -0.00137 -0.01094 0.00022 110 3S 0.01695 -0.01695 -0.00682 0.00243 0.00056 111 3PX 0.06872 -0.05970 -0.00088 0.00172 -0.00020 112 3PY 0.10354 -0.05698 0.00444 -0.01449 -0.00033 113 3PZ -0.03118 0.01708 0.00274 0.02744 -0.00071 114 4S -0.00278 -0.00261 -0.00546 0.00037 0.00049 115 4PX 0.02783 -0.03027 -0.00232 0.00015 0.00039 116 4PY 0.05922 -0.03318 0.00018 -0.00708 -0.00029 117 4PZ -0.01700 0.01057 0.00104 0.01577 -0.00015 118 5XX 0.00511 -0.00208 0.00025 0.00053 -0.00011 119 5YY -0.00085 0.00082 -0.00018 -0.00018 0.00006 120 5ZZ -0.00215 -0.00011 -0.00012 0.00006 0.00005 121 5XY -0.00015 0.00171 0.00089 0.00008 0.00002 122 5XZ 0.00084 -0.00150 -0.00020 -0.00031 -0.00008 123 5YZ -0.00002 -0.00016 0.00037 -0.00030 0.00004 124 15 H 1S -0.03503 0.02155 -0.00389 0.01057 -0.00060 125 2S -0.03728 0.02196 -0.00176 0.02285 -0.00337 126 16 H 1S -0.04146 0.01730 -0.00488 0.00140 0.00307 127 2S -0.03837 0.02444 -0.01208 0.00034 0.00002 86 87 88 89 90 86 4YY 0.00131 87 4ZZ -0.00061 0.00195 88 4XY 0.00018 0.00003 0.00114 89 4XZ -0.00045 0.00036 -0.00013 0.00053 90 4YZ -0.00023 0.00029 -0.00052 0.00007 0.00063 91 7 H 1S 0.00759 -0.00428 0.01128 -0.00515 -0.00894 92 2S 0.00756 -0.00445 0.00983 -0.00450 -0.00752 93 8 H 1S -0.00845 0.01725 0.00080 0.00375 0.00191 94 2S -0.00781 0.01671 -0.00020 0.00400 0.00271 95 9 H 1S -0.00224 0.00673 -0.00020 -0.00204 0.00594 96 2S -0.00448 0.00890 0.00085 -0.00053 0.00424 97 10 H 1S -0.00087 -0.00289 -0.00537 0.00018 -0.00174 98 2S -0.00302 -0.00251 -0.00364 0.00110 -0.00264 99 11 H 1S -0.00086 0.00140 0.00035 -0.00069 -0.00048 100 2S -0.00259 0.00373 -0.00043 -0.00050 0.00037 101 12 H 1S -0.00203 0.00014 -0.00162 -0.00008 0.00109 102 2S -0.00226 0.00005 -0.00257 -0.00008 0.00172 103 13 H 1S 0.00050 0.00126 -0.00064 0.00013 -0.00083 104 2S -0.00065 0.00344 -0.00178 0.00120 -0.00048 105 14 Cl 1S -0.00009 -0.00005 -0.00004 0.00003 0.00005 106 2S 0.00036 0.00021 0.00016 -0.00010 -0.00016 107 2PX 0.00088 0.00027 0.00139 -0.00075 -0.00047 108 2PY 0.00041 0.00002 0.00055 -0.00035 0.00000 109 2PZ 0.00038 -0.00026 0.00003 -0.00028 -0.00022 110 3S -0.00115 -0.00084 -0.00048 0.00032 0.00024 111 3PX -0.00213 -0.00045 -0.00378 0.00183 0.00087 112 3PY -0.00114 -0.00036 -0.00146 0.00110 0.00002 113 3PZ -0.00094 0.00059 -0.00002 0.00068 0.00059 114 4S -0.00041 -0.00032 0.00000 0.00007 0.00008 115 4PX -0.00125 -0.00037 -0.00195 0.00096 0.00041 116 4PY -0.00084 -0.00007 -0.00134 0.00086 0.00013 117 4PZ -0.00055 0.00017 0.00028 0.00030 0.00037 118 5XX -0.00004 -0.00001 0.00000 0.00002 0.00006 119 5YY 0.00004 -0.00003 0.00002 -0.00006 0.00001 120 5ZZ -0.00007 0.00005 -0.00008 0.00007 -0.00002 121 5XY 0.00012 0.00000 0.00028 -0.00014 -0.00004 122 5XZ -0.00001 -0.00003 -0.00021 0.00005 -0.00002 123 5YZ 0.00003 -0.00007 0.00005 -0.00008 -0.00001 124 15 H 1S -0.00195 0.00532 -0.00085 0.00715 -0.00013 125 2S -0.00203 0.00768 -0.00087 0.00555 0.00036 126 16 H 1S 0.00206 -0.00222 -0.00661 -0.00300 0.00077 127 2S 0.00303 -0.00149 -0.00616 -0.00353 0.00127 91 92 93 94 95 91 7 H 1S 0.21404 92 2S 0.16553 0.14302 93 8 H 1S -0.02297 -0.04326 0.21420 94 2S -0.04809 -0.04962 0.17308 0.16232 95 9 H 1S -0.01610 -0.01656 0.02812 0.05250 0.21374 96 2S -0.01882 -0.01875 0.05066 0.07415 0.16550 97 10 H 1S -0.01076 -0.00929 -0.01618 -0.01781 -0.02346 98 2S -0.01084 -0.01056 -0.01718 -0.01748 -0.04586 99 11 H 1S 0.00220 0.00314 -0.00105 0.01673 0.02708 100 2S -0.00727 -0.00856 0.01485 0.03640 0.04991 101 12 H 1S -0.01130 -0.02211 0.00249 -0.00693 -0.01784 102 2S -0.02250 -0.03215 0.00424 -0.00630 -0.01780 103 13 H 1S 0.00131 0.00047 -0.00158 0.01506 -0.00169 104 2S -0.00848 -0.01192 0.01444 0.03498 0.00617 105 14 Cl 1S -0.00054 -0.00043 -0.00018 -0.00034 -0.00018 106 2S 0.00232 0.00167 0.00070 0.00145 0.00080 107 2PX 0.00788 0.01312 -0.00052 0.00281 0.00147 108 2PY 0.00303 0.00937 -0.00030 0.00151 -0.00025 109 2PZ 0.00167 0.00030 -0.00286 0.00217 -0.00043 110 3S -0.00678 -0.00587 -0.00187 -0.00534 -0.00093 111 3PX -0.02225 -0.03697 0.00212 -0.00808 -0.00318 112 3PY -0.00858 -0.02475 0.00071 -0.00326 0.00097 113 3PZ -0.00458 -0.00094 0.00836 -0.00539 0.00118 114 4S -0.00583 -0.00240 0.00013 0.00086 -0.00190 115 4PX -0.01527 -0.02073 0.00060 -0.00310 -0.00299 116 4PY -0.00832 -0.01832 0.00142 -0.00099 0.00033 117 4PZ -0.00247 0.00057 0.00449 -0.00401 0.00058 118 5XX 0.00043 -0.00037 0.00036 -0.00077 0.00011 119 5YY -0.00010 0.00026 -0.00019 -0.00013 0.00030 120 5ZZ -0.00080 -0.00080 -0.00003 0.00053 -0.00011 121 5XY 0.00202 0.00245 0.00003 0.00002 0.00012 122 5XZ -0.00056 -0.00109 -0.00051 -0.00049 -0.00052 123 5YZ 0.00049 0.00052 -0.00051 -0.00062 0.00003 124 15 H 1S -0.01617 -0.01710 0.02837 0.05189 -0.00158 125 2S -0.01948 -0.02037 0.04889 0.07133 0.01308 126 16 H 1S -0.01136 -0.01025 -0.01563 -0.01703 0.00187 127 2S -0.01127 -0.01144 -0.01612 -0.01623 0.00350 96 97 98 99 100 96 2S 0.15144 97 10 H 1S -0.04344 0.21412 98 2S -0.04380 0.17062 0.15709 99 11 H 1S 0.05490 -0.01224 -0.00456 0.21828 100 2S 0.08140 -0.00962 0.00301 0.18123 0.18559 101 12 H 1S -0.02423 -0.00769 -0.00155 -0.02711 -0.05571 102 2S -0.02348 -0.00335 0.00289 -0.04669 -0.05624 103 13 H 1S 0.00944 0.00132 0.00474 0.00127 0.02781 104 2S 0.02770 0.00171 0.01034 0.02860 0.06481 105 14 Cl 1S -0.00052 0.00073 0.00124 -0.00018 -0.00043 106 2S 0.00208 -0.00287 -0.00486 0.00047 0.00148 107 2PX 0.00457 -0.00534 -0.00988 -0.00061 0.00350 108 2PY -0.00006 0.00071 0.00122 0.00050 -0.00222 109 2PZ -0.00024 -0.00020 -0.00205 -0.00264 0.00175 110 3S -0.00450 0.00812 0.01290 -0.00229 -0.00715 111 3PX -0.00947 0.01352 0.02372 0.00194 -0.00989 112 3PY 0.00066 -0.00208 -0.00357 -0.00111 0.00543 113 3PZ 0.00193 0.00081 0.00603 0.00800 -0.00469 114 4S -0.00050 0.00100 0.00124 0.00189 0.00333 115 4PX -0.00438 0.00835 0.01318 0.00230 -0.00122 116 4PY -0.00051 -0.00028 -0.00022 -0.00233 0.00070 117 4PZ 0.00013 0.00037 0.00282 0.00437 -0.00493 118 5XX -0.00069 -0.00018 0.00023 0.00000 -0.00152 119 5YY 0.00001 -0.00034 -0.00097 -0.00056 -0.00078 120 5ZZ 0.00041 0.00087 0.00142 -0.00008 0.00096 121 5XY 0.00007 0.00018 -0.00013 -0.00003 -0.00049 122 5XZ -0.00055 0.00037 0.00073 -0.00081 -0.00044 123 5YZ 0.00019 -0.00001 0.00002 0.00069 0.00104 124 15 H 1S 0.01349 0.00249 0.00416 -0.00097 0.00576 125 2S 0.03143 -0.00316 -0.00020 0.01014 0.02788 126 16 H 1S -0.00447 -0.00977 -0.01794 0.00082 0.00033 127 2S -0.00130 -0.01818 -0.02082 0.00418 0.00923 101 102 103 104 105 101 12 H 1S 0.21842 102 2S 0.16078 0.13209 103 13 H 1S 0.00189 0.00275 0.21958 104 2S -0.00727 -0.00805 0.17533 0.18101 105 14 Cl 1S -0.00031 0.00003 -0.00303 -0.00285 2.16076 106 2S 0.00151 -0.00007 0.01245 0.01036 -0.61798 107 2PX 0.00569 0.00908 0.01440 0.02415 0.00440 108 2PY -0.00206 -0.00661 -0.00190 -0.00390 0.00025 109 2PZ 0.00132 0.00041 0.02549 0.05524 0.00119 110 3S -0.00311 0.00011 -0.03398 -0.02442 0.04928 111 3PX -0.01584 -0.02586 -0.04038 -0.06226 -0.01132 112 3PY 0.00524 0.01673 0.00524 0.00932 -0.00069 113 3PZ -0.00372 -0.00166 -0.06873 -0.13314 -0.00303 114 4S -0.00512 -0.00010 -0.00820 0.01142 0.06741 115 4PX -0.01162 -0.01372 -0.01719 -0.01376 -0.00536 116 4PY 0.00745 0.01458 0.00415 0.00668 0.00019 117 4PZ -0.00102 0.00094 -0.05444 -0.08423 -0.00128 118 5XX 0.00050 -0.00052 -0.00454 -0.00993 0.02435 119 5YY -0.00006 0.00038 -0.00163 -0.00016 0.02253 120 5ZZ -0.00025 0.00013 0.00606 0.00618 0.02265 121 5XY -0.00187 -0.00204 -0.00191 -0.00258 0.00001 122 5XZ -0.00049 -0.00072 0.00941 0.00407 0.00055 123 5YZ -0.00058 -0.00059 -0.00029 -0.00020 -0.00003 124 15 H 1S -0.00209 -0.00424 0.02500 0.04550 -0.00090 125 2S -0.00434 -0.00608 0.05659 0.08182 -0.00110 126 16 H 1S 0.00522 0.00802 -0.01160 -0.00902 -0.00040 127 2S 0.01033 0.01528 -0.00242 0.00478 -0.00061 106 107 108 109 110 106 2S 2.38917 107 2PX -0.02191 2.07798 108 2PY -0.00039 -0.00061 2.12728 109 2PZ -0.00548 -0.01296 -0.00069 2.12423 110 3S -0.45072 0.04034 0.00445 0.01240 1.22574 111 3PX 0.05639 -0.23199 0.00163 0.03428 -0.10086 112 3PY 0.00138 0.00173 -0.36060 0.00183 -0.01115 113 3PZ 0.01392 0.03386 0.00180 -0.35216 -0.03112 114 4S -0.28479 0.08715 -0.00857 0.02096 0.51750 115 4PX 0.02720 -0.11167 -0.00433 0.03286 -0.05734 116 4PY -0.00145 -0.00095 -0.24051 0.00257 -0.00202 117 4PZ 0.00599 0.03212 0.00162 -0.23494 -0.01498 118 5XX -0.03298 -0.02186 0.00095 -0.00226 -0.00113 119 5YY -0.02490 0.00630 -0.00068 0.00151 -0.02045 120 5ZZ -0.02544 0.00494 0.00054 -0.00150 -0.01907 121 5XY -0.00008 -0.00038 -0.00681 -0.00030 -0.00009 122 5XZ -0.00242 -0.00664 -0.00035 -0.00742 0.00524 123 5YZ 0.00008 0.00030 -0.00251 -0.00089 -0.00024 124 15 H 1S 0.00377 0.00883 0.00345 -0.00102 -0.01247 125 2S 0.00358 0.00992 0.00384 0.01564 -0.00981 126 16 H 1S 0.00175 0.00355 0.00741 0.00097 -0.00548 127 2S 0.00167 0.00635 -0.00261 -0.00844 -0.00186 111 112 113 114 115 111 3PX 0.74243 112 3PY -0.00418 1.06926 113 3PZ -0.08833 -0.00485 1.04562 114 4S -0.20938 0.02013 -0.05223 0.26743 115 4PX 0.24785 0.00987 -0.08465 -0.07283 0.09130 116 4PY 0.00150 0.57485 -0.00666 0.01212 0.00736 117 4PZ -0.08262 -0.00432 0.56096 -0.01854 -0.05616 118 5XX 0.06297 -0.00241 0.00597 -0.01528 0.01851 119 5YY -0.01679 0.00205 -0.00422 -0.00217 -0.00433 120 5ZZ -0.01285 -0.00113 0.00415 -0.00308 -0.00338 121 5XY 0.00084 0.01893 0.00076 -0.00020 0.00005 122 5XZ 0.01814 0.00087 0.02069 -0.00360 0.00438 123 5YZ -0.00076 0.00707 0.00237 0.00009 -0.00035 124 15 H 1S -0.02656 -0.00949 0.00428 -0.00035 -0.01144 125 2S -0.02765 -0.00691 -0.04512 0.00449 -0.00823 126 16 H 1S -0.00940 -0.02197 -0.00348 0.00186 -0.00183 127 2S -0.01412 0.00966 0.02231 0.00347 -0.00386 116 117 118 119 120 116 4PY 0.31204 117 4PZ -0.00456 0.30580 118 5XX -0.00131 0.00018 0.00699 119 5YY 0.00105 -0.00103 -0.00118 0.00154 120 5ZZ -0.00041 0.00249 -0.00092 0.00121 0.00148 121 5XY 0.00926 0.00051 0.00023 0.00000 -0.00019 122 5XZ 0.00064 0.00894 0.00181 -0.00087 -0.00008 123 5YZ 0.00352 0.00127 -0.00001 0.00000 -0.00003 124 15 H 1S -0.00268 0.00121 -0.00285 0.00001 0.00162 125 2S -0.00066 -0.02821 -0.00428 -0.00028 0.00247 126 16 H 1S -0.01050 -0.00124 -0.00197 0.00199 -0.00044 127 2S 0.00846 0.01187 -0.00243 0.00126 0.00044 121 122 123 124 125 121 5XY 0.00108 122 5XZ -0.00008 0.00180 123 5YZ 0.00024 0.00001 0.00011 124 15 H 1S -0.00016 -0.00044 -0.00187 0.21244 125 2S -0.00145 0.00016 -0.00156 0.15784 0.14236 126 16 H 1S -0.00058 -0.00010 0.00022 -0.02311 -0.04086 127 2S -0.00130 0.00073 0.00042 -0.04339 -0.03908 126 127 126 16 H 1S 0.21386 127 2S 0.16368 0.14687 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05175 2 2S -0.01189 0.30649 3 2PX 0.00000 0.00000 0.38901 4 2PY 0.00000 0.00000 0.00000 0.39288 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40854 6 3S -0.03576 0.24081 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10157 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09644 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10803 10 4XX -0.00120 -0.00426 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00183 0.00000 0.00000 0.00000 12 4ZZ -0.00143 -0.00006 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 -0.00018 -0.00028 -0.00099 -0.00014 17 2S -0.00017 0.00492 0.00627 0.02107 0.00306 18 2PX -0.00024 0.00478 -0.00009 0.01437 0.00236 19 2PY -0.00086 0.01648 0.01561 0.03489 0.00903 20 2PZ -0.00017 0.00333 0.00291 0.00973 -0.00093 21 3S 0.00038 0.00191 0.00444 0.02445 0.00286 22 3PX -0.00020 0.00352 -0.00052 0.00724 0.00103 23 3PY -0.00027 0.00598 0.00747 0.00665 0.00611 24 3PZ -0.00012 0.00195 0.00092 0.00424 -0.00115 25 4XX 0.00000 -0.00017 -0.00017 -0.00024 0.00005 26 4YY -0.00006 0.00137 0.00132 -0.00053 0.00065 27 4ZZ 0.00001 -0.00037 -0.00015 -0.00066 0.00000 28 4XY -0.00005 0.00097 -0.00002 0.00148 0.00037 29 4XZ -0.00001 0.00009 0.00000 0.00015 0.00007 30 4YZ -0.00003 0.00055 0.00042 0.00098 0.00023 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 -0.00004 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00036 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00009 0.00001 -0.00123 -0.00003 37 3PX 0.00000 -0.00003 0.00031 -0.00009 0.00000 38 3PY 0.00009 -0.00241 -0.00008 -0.00792 0.00000 39 3PZ 0.00000 0.00003 0.00000 0.00007 0.00006 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00009 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 -0.00001 -0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 2PY 0.00000 -0.00001 -0.00002 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00021 -0.00033 -0.00014 0.00004 52 3PX -0.00001 0.00009 -0.00003 0.00036 0.00000 53 3PY 0.00003 -0.00068 -0.00032 -0.00077 0.00000 54 3PZ 0.00000 -0.00005 -0.00003 -0.00010 0.00008 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 -0.00003 -0.00014 -0.00003 0.00000 63 2PX 0.00000 -0.00010 -0.00035 -0.00004 0.00000 64 2PY 0.00000 -0.00007 -0.00017 -0.00008 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.00001 -0.00001 -0.00213 -0.00065 -0.00011 67 3PX 0.00010 -0.00116 -0.00163 -0.00077 0.00009 68 3PY 0.00008 -0.00130 -0.00171 -0.00088 -0.00007 69 3PZ 0.00000 0.00004 -0.00010 -0.00004 -0.00041 70 4XX 0.00000 0.00001 0.00006 0.00001 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00006 0.00001 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 -0.00014 -0.00110 0.00000 -0.00005 77 2S -0.00014 0.00360 0.02259 0.00005 0.00112 78 2PX -0.00111 0.02319 0.07228 0.00016 0.00447 79 2PY 0.00000 0.00003 0.00018 0.00054 0.00001 80 2PZ -0.00005 0.00112 0.00463 0.00000 -0.00042 81 3S 0.00020 0.00187 0.02835 0.00032 0.00167 82 3PX -0.00136 0.01886 0.03011 -0.00001 0.00323 83 3PY 0.00001 -0.00001 0.00003 0.00146 0.00002 84 3PZ -0.00011 0.00123 0.00257 0.00001 -0.00045 85 4XX -0.00011 0.00245 0.00224 0.00001 0.00048 86 4YY 0.00000 -0.00024 -0.00071 0.00000 0.00000 87 4ZZ 0.00000 -0.00026 -0.00062 0.00000 0.00003 88 4XY 0.00000 0.00001 0.00001 0.00110 0.00000 89 4XZ -0.00001 0.00023 0.00052 0.00000 0.00069 90 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00038 -0.00007 0.00000 92 2S 0.00012 -0.00194 -0.00553 -0.00115 -0.00006 93 8 H 1S 0.00000 -0.00013 -0.00029 0.00000 -0.00025 94 2S 0.00013 -0.00230 -0.00390 0.00000 -0.00427 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00001 -0.00017 -0.00033 -0.00002 0.00018 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00036 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00005 0.00003 -0.00013 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 103 13 H 1S 0.00000 -0.00017 -0.00007 -0.00026 -0.00032 104 2S 0.00020 -0.00335 -0.00086 -0.00397 -0.00522 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 -0.00003 -0.00016 -0.00003 0.00000 111 3PX 0.00000 -0.00015 -0.00057 -0.00026 0.00000 112 3PY 0.00000 -0.00009 -0.00023 -0.00004 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4S 0.00000 0.00001 -0.00067 -0.00012 0.00000 115 4PX 0.00009 -0.00131 -0.00386 -0.00186 0.00001 116 4PY 0.00009 -0.00134 -0.00211 -0.00021 -0.00002 117 4PZ 0.00000 -0.00003 -0.00002 -0.00003 -0.00009 118 5XX 0.00000 0.00000 0.00001 0.00001 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00003 0.00001 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00172 0.02781 0.00171 0.00025 0.09568 125 2S -0.00043 0.00859 0.00078 0.00029 0.05773 126 16 H 1S -0.00173 0.02791 0.01726 0.06302 0.01789 127 2S -0.00055 0.00898 0.00986 0.04067 0.01085 6 7 8 9 10 6 3S 0.35479 7 3PX 0.00000 0.10038 8 3PY 0.00000 0.00000 0.08114 9 3PZ 0.00000 0.00000 0.00000 0.09410 10 4XX -0.00416 0.00000 0.00000 0.00000 0.00119 11 4YY -0.00090 0.00000 0.00000 0.00000 -0.00003 12 4ZZ 0.00112 0.00000 0.00000 0.00000 -0.00019 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 0.00071 -0.00026 -0.00075 -0.00011 0.00000 17 2S -0.00166 0.00429 0.01394 0.00175 -0.00016 18 2PX 0.00631 -0.00224 0.00752 0.00140 -0.00009 19 2PY 0.02124 0.00965 0.01027 0.00592 -0.00036 20 2PZ 0.00566 0.00244 0.00579 -0.00210 0.00001 21 3S -0.02426 0.00131 0.01186 0.00115 0.00009 22 3PX 0.00256 -0.00272 0.00365 0.00100 -0.00033 23 3PY -0.00062 0.00379 -0.00040 0.00376 -0.00009 24 3PZ 0.00163 0.00079 0.00249 -0.00316 0.00005 25 4XX -0.00053 -0.00075 -0.00037 -0.00014 0.00002 26 4YY 0.00367 0.00198 -0.00002 0.00067 -0.00005 27 4ZZ -0.00208 -0.00081 -0.00109 -0.00037 -0.00001 28 4XY 0.00076 0.00008 0.00021 0.00017 0.00000 29 4XZ 0.00009 0.00006 0.00009 0.00013 0.00000 30 4YZ 0.00037 0.00018 0.00011 0.00027 -0.00002 31 3 O 1S -0.00002 0.00000 -0.00004 0.00000 0.00000 32 2S 0.00023 0.00001 0.00030 -0.00002 0.00000 33 2PX -0.00005 0.00058 -0.00008 0.00000 0.00000 34 2PY -0.00369 -0.00028 -0.00525 0.00007 0.00000 35 2PZ 0.00005 0.00001 -0.00002 -0.00014 0.00000 36 3S 0.00286 -0.00001 0.00433 -0.00013 0.00001 37 3PX -0.00028 0.00362 -0.00036 0.00001 0.00000 38 3PY -0.01706 -0.00098 -0.01673 0.00023 -0.00006 39 3PZ 0.00027 0.00003 0.00000 -0.00035 0.00000 40 4XX -0.00007 0.00000 -0.00023 0.00000 0.00000 41 4YY -0.00022 -0.00002 0.00013 0.00000 0.00000 42 4ZZ 0.00004 0.00002 -0.00016 0.00000 0.00000 43 4XY -0.00001 0.00007 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 46 4 C 1S 0.00001 0.00001 0.00003 0.00000 0.00000 47 2S -0.00033 -0.00024 -0.00072 -0.00004 0.00000 48 2PX -0.00004 0.00005 -0.00025 -0.00005 0.00000 49 2PY -0.00056 -0.00070 -0.00038 -0.00009 0.00000 50 2PZ 0.00003 -0.00001 0.00001 0.00011 0.00000 51 3S -0.00229 -0.00126 -0.00219 0.00003 0.00001 52 3PX 0.00069 0.00002 0.00064 0.00000 0.00000 53 3PY -0.00409 -0.00069 -0.00214 -0.00022 -0.00001 54 3PZ -0.00014 0.00006 -0.00013 0.00042 0.00000 55 4XX 0.00006 -0.00002 0.00002 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00004 -0.00001 0.00000 0.00000 58 4XY -0.00005 0.00002 -0.00008 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00015 0.00002 0.00001 0.00000 62 2S -0.00002 -0.00233 -0.00012 -0.00007 0.00000 63 2PX -0.00185 -0.00432 0.00039 0.00003 0.00001 64 2PY -0.00080 -0.00055 -0.00018 0.00000 0.00002 65 2PZ 0.00008 -0.00002 -0.00009 -0.00041 0.00000 66 3S 0.00427 -0.00920 -0.00019 -0.00043 0.00001 67 3PX -0.00436 -0.00383 0.00030 0.00016 0.00005 68 3PY -0.00474 0.00120 -0.00039 -0.00003 0.00005 69 3PZ 0.00033 -0.00018 -0.00010 -0.00122 0.00000 70 4XX 0.00019 0.00060 -0.00004 0.00001 0.00000 71 4YY -0.00005 -0.00022 -0.00001 0.00000 0.00000 72 4ZZ -0.00006 -0.00013 0.00003 0.00000 0.00000 73 4XY 0.00006 0.00020 0.00001 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 75 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 76 6 C 1S 0.00037 -0.00126 -0.00001 -0.00008 -0.00011 77 2S -0.00029 0.01823 0.00003 0.00096 0.00237 78 2PX 0.02480 0.02909 -0.00001 0.00294 0.00169 79 2PY -0.00012 0.00022 0.00125 0.00000 0.00003 80 2PZ 0.00154 0.00337 -0.00001 -0.00028 0.00048 81 3S -0.01250 0.01180 0.00022 0.00118 0.00356 82 3PX 0.01403 0.01094 -0.00013 0.00257 0.00146 83 3PY -0.00020 0.00014 0.00156 0.00001 0.00002 84 3PZ 0.00172 0.00181 0.00000 -0.00111 0.00029 85 4XX 0.00340 0.00178 -0.00001 0.00032 -0.00001 86 4YY -0.00083 -0.00154 -0.00001 -0.00001 0.00000 87 4ZZ -0.00107 -0.00119 0.00000 -0.00015 -0.00004 88 4XY 0.00001 0.00001 0.00064 0.00000 0.00000 89 4XZ 0.00013 0.00008 0.00000 0.00051 -0.00002 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S -0.00212 -0.00296 -0.00033 0.00001 0.00005 92 2S -0.00521 -0.01001 -0.00182 -0.00006 0.00016 93 8 H 1S -0.00238 -0.00319 0.00000 -0.00143 0.00000 94 2S -0.00830 -0.00798 0.00000 -0.00672 -0.00036 95 9 H 1S -0.00021 -0.00037 0.00020 -0.00025 0.00000 96 2S -0.00197 -0.00067 0.00076 -0.00019 -0.00004 97 10 H 1S 0.00006 0.00026 -0.00002 0.00000 0.00000 98 2S 0.00068 0.00361 -0.00021 -0.00002 0.00000 99 11 H 1S -0.00009 0.00005 -0.00006 0.00003 0.00000 100 2S -0.00149 0.00087 -0.00042 0.00014 0.00000 101 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00001 0.00008 -0.00018 0.00000 0.00000 103 13 H 1S -0.00455 -0.00149 -0.00279 -0.00234 0.00000 104 2S -0.01865 -0.00423 -0.00837 -0.00826 -0.00013 105 14 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00005 0.00017 0.00006 0.00000 0.00000 107 2PX 0.00010 0.00013 0.00011 0.00000 0.00000 108 2PY 0.00007 -0.00001 0.00001 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 110 3S -0.00072 -0.00182 -0.00052 0.00001 0.00001 111 3PX -0.00431 -0.00372 -0.00364 -0.00002 0.00008 112 3PY -0.00381 0.00101 -0.00021 -0.00008 0.00003 113 3PZ -0.00013 0.00010 -0.00011 -0.00102 0.00000 114 4S 0.00064 -0.00068 0.00004 0.00002 -0.00004 115 4PX -0.00878 -0.00538 -0.00558 0.00001 0.00042 116 4PY -0.01118 0.00058 0.00017 -0.00016 0.00026 117 4PZ -0.00040 0.00014 -0.00021 -0.00250 0.00000 118 5XX -0.00020 -0.00001 -0.00005 0.00000 0.00000 119 5YY 0.00008 0.00013 0.00001 0.00000 0.00000 120 5ZZ 0.00000 -0.00013 -0.00002 0.00000 0.00000 121 5XY 0.00002 0.00022 0.00004 0.00000 0.00000 122 5XZ 0.00000 0.00001 0.00000 -0.00003 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 124 15 H 1S 0.04059 0.00106 0.00011 0.06149 -0.00097 125 2S 0.00842 0.00036 0.00027 0.05651 -0.00209 126 16 H 1S 0.03647 0.00989 0.03791 0.01154 -0.00062 127 2S 0.00582 0.00697 0.03745 0.00995 -0.00066 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00017 0.00180 13 4XY 0.00000 0.00000 0.00114 14 4XZ 0.00000 0.00000 0.00000 0.00062 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 C 1S -0.00005 0.00000 -0.00005 -0.00001 -0.00003 17 2S 0.00125 -0.00019 0.00097 0.00016 0.00056 18 2PX 0.00086 -0.00012 0.00001 0.00000 0.00032 19 2PY 0.00023 -0.00057 0.00128 0.00035 0.00062 20 2PZ 0.00060 0.00000 0.00036 0.00003 0.00014 21 3S 0.00134 -0.00068 0.00062 0.00008 0.00031 22 3PX 0.00040 -0.00004 0.00000 0.00000 0.00009 23 3PY 0.00064 -0.00114 0.00014 0.00010 0.00005 24 3PZ 0.00023 -0.00024 0.00008 0.00006 0.00015 25 4XX -0.00006 -0.00002 0.00000 0.00000 -0.00003 26 4YY 0.00010 -0.00004 -0.00006 0.00002 -0.00006 27 4ZZ -0.00006 0.00003 -0.00002 0.00000 0.00000 28 4XY -0.00006 -0.00002 0.00001 0.00000 0.00004 29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00007 0.00000 0.00005 0.00000 -0.00002 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00005 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 38 3PY 0.00073 -0.00007 -0.00002 0.00000 0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00001 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 0.00004 -0.00002 -0.00001 0.00000 0.00000 52 3PX -0.00004 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00003 0.00000 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00005 -0.00005 0.00010 0.00001 0.00000 67 3PX 0.00004 -0.00001 0.00014 0.00001 0.00000 68 3PY 0.00011 -0.00007 0.00011 0.00001 0.00000 69 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 77 2S -0.00022 -0.00024 0.00001 0.00023 0.00000 78 2PX -0.00066 -0.00051 0.00006 0.00062 0.00000 79 2PY 0.00000 0.00000 0.00114 0.00000 0.00000 80 2PZ 0.00001 0.00003 0.00000 0.00068 0.00000 81 3S -0.00094 -0.00111 0.00000 0.00016 0.00000 82 3PX -0.00142 -0.00114 0.00001 0.00011 0.00000 83 3PY 0.00000 0.00000 0.00067 0.00000 0.00001 84 3PZ -0.00002 -0.00014 0.00000 0.00050 0.00000 85 4XX 0.00000 -0.00004 0.00000 -0.00002 0.00000 86 4YY 0.00001 0.00000 0.00000 -0.00002 0.00000 87 4ZZ 0.00000 0.00002 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 -0.00015 0.00000 0.00002 89 4XZ -0.00001 -0.00001 0.00000 -0.00006 0.00000 90 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 92 2S 0.00017 -0.00014 0.00023 0.00002 0.00000 93 8 H 1S 0.00000 0.00004 0.00000 0.00008 0.00000 94 2S -0.00014 0.00072 0.00000 0.00031 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00005 -0.00001 -0.00002 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00005 0.00000 0.00001 0.00004 104 2S -0.00030 0.00079 -0.00004 0.00000 0.00010 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX -0.00001 -0.00001 0.00003 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S -0.00001 0.00001 -0.00005 0.00000 0.00000 115 4PX -0.00018 -0.00010 0.00001 0.00000 0.00000 116 4PY -0.00006 -0.00002 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00094 0.00733 0.00000 0.00037 0.00004 125 2S -0.00242 0.00636 0.00000 0.00009 0.00001 126 16 H 1S 0.00243 -0.00061 0.00208 0.00059 0.00189 127 2S 0.00282 -0.00129 0.00045 0.00013 0.00039 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01366 0.33341 18 2PX 0.00000 0.00000 0.31452 19 2PY 0.00000 0.00000 0.00000 0.38664 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42967 21 3S -0.03525 0.25294 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08447 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07237 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09156 25 4XX -0.00119 -0.00423 0.00000 0.00000 0.00000 26 4YY -0.00110 -0.00448 0.00000 0.00000 0.00000 27 4ZZ -0.00134 -0.00089 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 O 1S 0.00000 -0.00006 -0.00010 -0.00047 -0.00013 32 2S -0.00002 0.00131 0.00176 0.00972 0.00260 33 2PX -0.00006 0.00340 -0.00007 0.00882 0.00235 34 2PY -0.00025 0.01247 0.01094 0.02978 0.01026 35 2PZ -0.00006 0.00326 0.00288 0.01055 -0.00037 36 3S 0.00104 -0.01254 0.00212 0.00268 0.00221 37 3PX -0.00040 0.00508 -0.00110 0.00548 0.00175 38 3PY -0.00236 0.02246 0.01288 0.02343 0.01164 39 3PZ -0.00070 0.00707 0.00394 0.01250 -0.00636 40 4XX 0.00000 -0.00034 -0.00006 -0.00015 -0.00001 41 4YY -0.00018 0.00269 0.00144 0.00118 0.00162 42 4ZZ -0.00001 0.00024 0.00002 0.00087 -0.00003 43 4XY -0.00005 0.00049 0.00012 0.00016 0.00013 44 4XZ -0.00001 0.00016 0.00002 0.00021 0.00004 45 4YZ -0.00011 0.00115 0.00072 0.00159 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 -0.00017 -0.00011 0.00000 48 2PX 0.00000 -0.00038 -0.00026 -0.00055 -0.00004 49 2PY 0.00000 -0.00016 -0.00015 -0.00014 -0.00002 50 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00007 51 3S 0.00002 0.00012 -0.00170 -0.00116 0.00009 52 3PX 0.00015 -0.00185 -0.00217 -0.00315 -0.00019 53 3PY 0.00005 -0.00040 -0.00047 -0.00009 -0.00010 54 3PZ 0.00001 -0.00011 0.00008 0.00000 -0.00124 55 4XX 0.00000 -0.00002 0.00003 -0.00003 0.00000 56 4YY 0.00000 0.00002 0.00003 0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00010 0.00008 0.00001 59 4XZ 0.00000 0.00001 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 63 2PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 66 3S 0.00001 -0.00044 -0.00059 -0.00001 0.00000 67 3PX 0.00003 -0.00074 -0.00096 0.00002 0.00002 68 3PY 0.00000 -0.00001 -0.00001 -0.00020 0.00000 69 3PZ 0.00001 -0.00018 -0.00029 -0.00001 0.00011 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 -0.00005 -0.00008 -0.00006 0.00000 78 2PX 0.00000 -0.00022 -0.00011 -0.00024 -0.00001 79 2PY 0.00000 -0.00004 -0.00003 -0.00005 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S 0.00001 -0.00019 -0.00113 -0.00087 0.00010 82 3PX 0.00012 -0.00248 -0.00216 -0.00176 -0.00006 83 3PY -0.00001 0.00012 0.00025 -0.00018 -0.00003 84 3PZ 0.00000 -0.00002 0.00002 -0.00004 -0.00051 85 4XX 0.00000 0.00001 0.00003 0.00002 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 0.00002 0.00004 0.00003 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 0.00012 0.00012 0.00019 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 -0.00020 -0.00025 -0.00019 0.00014 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00003 -0.00003 0.00000 -0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 100 2S 0.00002 -0.00056 -0.00051 -0.00040 0.00029 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00021 0.00022 0.00042 0.00002 103 13 H 1S -0.00182 0.03076 0.00001 0.00042 0.09950 104 2S -0.00063 0.00908 -0.00001 0.00038 0.06070 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00003 -0.00025 0.00000 -0.00003 107 2PX 0.00000 -0.00015 -0.00127 0.00000 -0.00011 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 -0.00001 -0.00009 0.00000 0.00001 110 3S 0.00001 -0.00158 0.00669 0.00002 0.00096 111 3PX -0.00065 0.01496 0.06651 0.00007 0.00653 112 3PY 0.00000 -0.00001 0.00004 0.00040 -0.00001 113 3PZ -0.00002 0.00087 0.00532 -0.00001 -0.00120 114 4S 0.00107 -0.01277 -0.01044 0.00001 -0.00073 115 4PX -0.00016 0.00296 0.02414 0.00006 0.00279 116 4PY 0.00000 -0.00003 0.00004 -0.00253 -0.00001 117 4PZ 0.00007 0.00002 0.00225 -0.00001 -0.00503 118 5XX -0.00004 0.00247 0.00525 0.00000 0.00099 119 5YY 0.00000 -0.00012 -0.00040 0.00000 -0.00001 120 5ZZ 0.00000 -0.00010 -0.00031 0.00000 0.00001 121 5XY 0.00000 0.00000 0.00000 0.00068 0.00000 122 5XZ -0.00001 0.00036 0.00114 0.00000 0.00030 123 5YZ 0.00000 0.00000 0.00000 0.00004 0.00000 124 15 H 1S 0.00000 -0.00013 -0.00005 -0.00029 -0.00026 125 2S 0.00012 -0.00237 -0.00049 -0.00321 -0.00552 126 16 H 1S 0.00000 -0.00016 -0.00002 -0.00040 0.00000 127 2S 0.00019 -0.00301 -0.00017 -0.00623 -0.00003 21 22 23 24 25 21 3S 0.34803 22 3PX 0.00000 0.07982 23 3PY 0.00000 0.00000 0.06222 24 3PZ 0.00000 0.00000 0.00000 0.07238 25 4XX 0.00012 0.00000 0.00000 0.00000 0.00327 26 4YY -0.00734 0.00000 0.00000 0.00000 -0.00032 27 4ZZ 0.00077 0.00000 0.00000 0.00000 -0.00036 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 O 1S 0.00147 0.00023 0.00035 0.00009 0.00001 32 2S -0.02049 -0.00273 -0.00412 -0.00108 -0.00033 33 2PX 0.00095 0.00040 0.00497 0.00039 0.00008 34 2PY 0.01183 0.00475 0.00122 0.00444 0.00028 35 2PZ 0.00364 0.00151 0.00771 0.00234 0.00011 36 3S -0.08685 -0.00783 -0.02498 -0.00508 -0.00229 37 3PX -0.00103 0.00053 0.00600 -0.00015 -0.00094 38 3PY 0.02005 0.00637 -0.00004 0.00628 0.00131 39 3PZ 0.00782 0.00232 0.01277 0.00480 0.00041 40 4XX 0.00021 -0.00040 0.00011 0.00022 0.00005 41 4YY 0.00351 0.00074 0.00000 0.00083 0.00001 42 4ZZ 0.00116 0.00031 0.00194 -0.00033 0.00000 43 4XY 0.00011 0.00027 0.00003 0.00000 0.00000 44 4XZ 0.00004 0.00006 0.00002 0.00005 0.00000 45 4YZ 0.00045 0.00013 0.00006 0.00016 -0.00001 46 4 C 1S 0.00001 0.00011 0.00004 -0.00001 0.00000 47 2S 0.00060 -0.00037 -0.00023 0.00013 0.00004 48 2PX -0.00225 -0.00058 -0.00240 -0.00013 0.00021 49 2PY -0.00099 -0.00036 -0.00040 -0.00011 0.00005 50 2PZ -0.00016 0.00011 -0.00007 -0.00111 0.00000 51 3S 0.00826 -0.00158 -0.00082 0.00043 0.00042 52 3PX -0.00239 -0.00171 -0.00123 -0.00025 0.00065 53 3PY 0.00014 0.00010 -0.00001 -0.00011 0.00032 54 3PZ -0.00036 0.00016 0.00004 -0.00249 0.00002 55 4XX -0.00031 0.00006 -0.00014 -0.00005 0.00001 56 4YY 0.00021 0.00013 0.00019 0.00000 0.00000 57 4ZZ -0.00007 -0.00004 -0.00011 0.00001 0.00000 58 4XY 0.00013 0.00019 0.00002 0.00001 0.00000 59 4XZ 0.00003 0.00002 0.00004 0.00001 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00002 0.00000 61 5 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 62 2S -0.00024 -0.00059 0.00002 -0.00013 0.00000 63 2PX -0.00039 -0.00084 0.00004 -0.00027 0.00000 64 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00006 0.00002 0.00000 0.00007 0.00000 66 3S -0.00322 -0.00319 0.00008 -0.00054 -0.00006 67 3PX -0.00292 -0.00246 0.00005 -0.00025 -0.00007 68 3PY -0.00006 -0.00004 0.00055 0.00002 0.00001 69 3PZ -0.00036 -0.00041 -0.00001 0.00053 -0.00004 70 4XX 0.00002 0.00005 0.00000 0.00000 0.00000 71 4YY 0.00003 0.00000 0.00000 -0.00001 0.00000 72 4ZZ -0.00003 -0.00001 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 0.00007 0.00004 0.00000 0.00000 77 2S -0.00044 -0.00072 -0.00056 0.00001 0.00002 78 2PX -0.00179 -0.00016 -0.00196 -0.00001 0.00010 79 2PY -0.00117 -0.00023 -0.00024 -0.00007 0.00001 80 2PZ -0.00012 0.00005 -0.00006 -0.00042 0.00000 81 3S 0.00176 -0.00176 -0.00239 0.00011 0.00029 82 3PX -0.00404 -0.00171 -0.00279 0.00004 0.00074 83 3PY -0.00147 0.00047 0.00027 -0.00013 0.00007 84 3PZ -0.00027 0.00002 -0.00007 -0.00146 0.00002 85 4XX 0.00004 0.00015 0.00009 0.00000 0.00000 86 4YY 0.00007 -0.00002 0.00004 -0.00001 0.00000 87 4ZZ -0.00006 -0.00003 -0.00005 0.00000 0.00000 88 4XY 0.00014 0.00012 0.00004 0.00001 0.00000 89 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00009 0.00002 0.00013 0.00001 0.00000 92 2S 0.00134 0.00052 0.00130 0.00004 -0.00002 93 8 H 1S -0.00031 -0.00001 -0.00023 -0.00016 0.00000 94 2S -0.00217 0.00006 -0.00096 -0.00032 -0.00005 95 9 H 1S -0.00005 -0.00005 0.00000 0.00004 0.00000 96 2S -0.00090 -0.00030 -0.00001 0.00037 -0.00001 97 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 98 2S 0.00012 0.00018 -0.00002 0.00002 0.00001 99 11 H 1S -0.00038 0.00009 -0.00049 -0.00061 0.00000 100 2S -0.00342 -0.00038 -0.00271 -0.00139 -0.00008 101 12 H 1S 0.00015 0.00007 0.00023 0.00001 0.00000 102 2S 0.00134 0.00085 0.00170 0.00000 -0.00002 103 13 H 1S 0.04414 0.00013 -0.00003 0.04998 -0.00118 104 2S 0.01537 0.00020 0.00001 0.03953 -0.00347 105 14 Cl 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 106 2S 0.00036 0.00045 0.00000 -0.00022 -0.00006 107 2PX -0.00188 -0.00254 0.00000 -0.00047 -0.00011 108 2PY 0.00000 0.00000 -0.00045 0.00000 0.00000 109 2PZ 0.00004 -0.00057 0.00000 -0.00024 -0.00002 110 3S -0.00744 -0.00220 0.00003 0.00142 0.00243 111 3PX 0.04709 0.04958 0.00004 0.00911 0.00600 112 3PY -0.00009 0.00001 0.01299 -0.00003 0.00000 113 3PZ -0.00184 0.01367 -0.00003 0.00711 0.00123 114 4S -0.03537 -0.02463 0.00001 -0.00137 0.00026 115 4PX 0.02436 0.01462 0.00005 0.00500 0.00339 116 4PY -0.00012 0.00001 0.01381 -0.00003 0.00000 117 4PZ -0.00502 0.00936 -0.00002 0.00823 0.00102 118 5XX 0.00619 0.00569 -0.00001 0.00103 0.00051 119 5YY -0.00110 -0.00152 0.00000 -0.00008 -0.00003 120 5ZZ -0.00061 -0.00093 0.00000 -0.00020 -0.00003 121 5XY 0.00000 0.00000 0.00073 0.00000 0.00000 122 5XZ 0.00043 0.00048 0.00000 0.00048 0.00010 123 5YZ 0.00000 0.00000 0.00006 0.00000 0.00000 124 15 H 1S -0.00192 -0.00018 -0.00362 -0.00119 -0.00001 125 2S -0.00649 -0.00001 -0.00703 -0.00520 -0.00034 126 16 H 1S -0.00331 -0.00020 -0.00093 -0.00003 0.00000 127 2S -0.01180 -0.00047 -0.00198 -0.00007 -0.00009 26 27 28 29 30 26 4YY 0.00332 27 4ZZ -0.00057 0.00308 28 4XY 0.00000 0.00000 0.00215 29 4XZ 0.00000 0.00000 0.00000 0.00121 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 31 3 O 1S -0.00009 0.00000 -0.00005 -0.00001 -0.00007 32 2S 0.00212 -0.00012 0.00100 0.00024 0.00130 33 2PX 0.00228 -0.00013 -0.00003 -0.00001 0.00082 34 2PY -0.00098 0.00003 0.00252 0.00108 0.00240 35 2PZ 0.00274 0.00013 0.00101 -0.00001 -0.00002 36 3S 0.00458 0.00041 0.00064 0.00037 0.00144 37 3PX 0.00310 -0.00033 0.00037 0.00008 0.00032 38 3PY -0.00196 0.00055 0.00100 0.00074 0.00093 39 3PZ 0.00430 -0.00136 0.00064 0.00027 0.00088 40 4XX -0.00014 -0.00001 0.00000 0.00000 -0.00004 41 4YY -0.00006 -0.00004 0.00009 0.00009 0.00011 42 4ZZ 0.00011 -0.00002 0.00003 0.00000 0.00001 43 4XY 0.00013 -0.00002 0.00000 0.00000 0.00003 44 4XZ -0.00002 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00008 0.00000 0.00015 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00005 -0.00001 0.00009 0.00000 -0.00001 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00021 -0.00012 0.00000 -0.00001 -0.00001 52 3PX -0.00014 -0.00020 -0.00001 -0.00002 -0.00004 53 3PY -0.00011 0.00001 0.00005 0.00000 0.00000 54 3PZ 0.00004 -0.00002 0.00001 0.00003 0.00000 55 4XX 0.00000 0.00000 0.00001 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 0.00001 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 0.00008 -0.00004 0.00000 -0.00002 0.00000 67 3PX 0.00001 0.00004 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00001 69 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00006 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 0.00008 -0.00018 -0.00003 -0.00001 0.00000 82 3PX -0.00014 -0.00015 0.00008 -0.00001 -0.00001 83 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00001 -0.00002 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00006 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00016 0.00021 -0.00003 -0.00002 -0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00001 0.00000 0.00000 103 13 H 1S -0.00160 0.00908 0.00000 0.00000 0.00004 104 2S -0.00465 0.00958 0.00000 0.00000 -0.00001 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 107 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 108 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S -0.00019 -0.00024 0.00000 0.00027 0.00000 111 3PX -0.00098 -0.00060 0.00000 0.00136 0.00000 112 3PY 0.00000 0.00000 0.00148 0.00000 0.00003 113 3PZ 0.00000 -0.00003 0.00000 0.00067 0.00000 114 4S 0.00021 -0.00002 0.00000 -0.00001 0.00000 115 4PX -0.00165 -0.00059 0.00000 0.00026 0.00000 116 4PY 0.00000 0.00000 0.00142 0.00000 0.00001 117 4PZ 0.00015 -0.00051 0.00000 0.00092 0.00000 118 5XX -0.00004 -0.00007 0.00000 0.00013 0.00000 119 5YY 0.00001 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00001 0.00000 0.00002 122 5XZ -0.00002 0.00000 0.00000 -0.00001 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00001 0.00007 0.00000 0.00001 0.00008 125 2S -0.00042 0.00117 -0.00002 0.00003 0.00017 126 16 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 127 2S 0.00052 -0.00002 -0.00005 0.00000 -0.00001 31 32 33 34 35 31 3 O 1S 2.07602 32 2S -0.04151 0.50122 33 2PX 0.00000 0.00000 0.58154 34 2PY 0.00000 0.00000 0.00000 0.66955 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.77829 36 3S -0.04223 0.45755 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.16688 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.21203 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.26692 40 4XX -0.00055 0.00003 0.00000 0.00000 0.00000 41 4YY -0.00045 -0.00350 0.00000 0.00000 0.00000 42 4ZZ -0.00037 -0.00605 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 -0.00001 -0.00025 0.00000 -0.00002 47 2S -0.00002 0.00047 0.01378 0.00007 0.00133 48 2PX -0.00057 0.01201 0.05385 0.00028 0.00566 49 2PY -0.00001 0.00023 0.00084 0.00003 0.00006 50 2PZ -0.00003 0.00075 0.00500 -0.00001 -0.00050 51 3S 0.00112 -0.01654 0.01324 -0.00022 0.00167 52 3PX -0.00006 0.00032 0.00973 0.00131 0.00413 53 3PY 0.00004 -0.00038 0.00106 0.00360 0.00001 54 3PZ -0.00006 0.00043 0.00182 -0.00006 0.00489 55 4XX -0.00013 0.00334 0.00464 0.00032 0.00173 56 4YY 0.00000 -0.00019 -0.00045 0.00004 0.00000 57 4ZZ 0.00000 -0.00014 -0.00047 -0.00002 0.00018 58 4XY 0.00000 -0.00003 0.00048 0.00174 -0.00001 59 4XZ -0.00003 0.00070 0.00178 -0.00002 0.00095 60 4YZ 0.00000 0.00000 0.00002 0.00007 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00004 -0.00002 0.00000 63 2PX 0.00000 -0.00003 -0.00018 -0.00005 0.00000 64 2PY 0.00000 0.00000 -0.00006 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.00051 -0.00223 -0.00120 -0.00009 67 3PX 0.00000 -0.00025 -0.00201 -0.00005 0.00017 68 3PY -0.00001 0.00017 -0.00196 -0.00015 -0.00015 69 3PZ -0.00001 0.00008 -0.00012 -0.00009 -0.00042 70 4XX 0.00000 0.00000 0.00002 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 0.00001 -0.00005 -0.00017 -0.00036 0.00015 82 3PX 0.00000 0.00005 -0.00001 -0.00024 0.00003 83 3PY 0.00001 -0.00015 -0.00009 0.00001 0.00008 84 3PZ 0.00000 0.00000 -0.00006 -0.00013 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00010 -0.00017 -0.00001 0.00033 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00020 0.00004 -0.00001 99 11 H 1S 0.00000 -0.00002 -0.00006 -0.00001 -0.00021 100 2S -0.00006 0.00060 -0.00133 -0.00017 -0.00691 101 12 H 1S 0.00000 -0.00009 -0.00008 -0.00012 0.00000 102 2S 0.00015 -0.00207 -0.00153 -0.00212 -0.00006 103 13 H 1S 0.00000 -0.00003 -0.00002 -0.00001 -0.00029 104 2S -0.00003 0.00015 -0.00036 0.00006 -0.00846 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 -0.00002 -0.00008 0.00001 0.00000 111 3PX 0.00000 -0.00011 -0.00035 -0.00003 0.00000 112 3PY 0.00000 -0.00005 -0.00009 -0.00001 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S -0.00002 0.00035 -0.00024 -0.00005 0.00000 115 4PX 0.00007 -0.00091 -0.00284 -0.00033 0.00001 116 4PY 0.00005 -0.00071 -0.00089 -0.00007 -0.00004 117 4PZ 0.00000 -0.00002 0.00000 -0.00004 0.00013 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00001 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00004 0.00000 -0.00011 0.00032 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00002 0.00000 0.00026 -0.00002 36 37 38 39 40 36 3S 0.82202 37 3PX 0.00000 0.19798 38 3PY 0.00000 0.00000 0.27598 39 3PZ 0.00000 0.00000 0.00000 0.36820 40 4XX -0.00385 0.00000 0.00000 0.00000 0.00147 41 4YY -0.00863 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.01366 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 0.00088 -0.00301 0.00003 -0.00035 -0.00024 47 2S -0.01257 0.02863 -0.00005 0.00345 0.00347 48 2PX 0.00857 0.05320 -0.00072 0.00824 0.00277 49 2PY 0.00096 0.00080 -0.00297 0.00013 0.00003 50 2PZ 0.00007 0.00642 -0.00009 -0.00555 0.00090 51 3S -0.06559 0.02612 -0.00066 0.00401 0.00367 52 3PX -0.01189 0.00774 0.00194 0.00744 0.00085 53 3PY -0.00070 0.00161 0.00664 -0.00001 0.00006 54 3PZ 0.00124 0.00282 -0.00017 0.01040 0.00033 55 4XX 0.00545 0.00454 0.00038 0.00249 0.00018 56 4YY -0.00162 -0.00219 -0.00004 0.00005 -0.00003 57 4ZZ -0.00005 -0.00161 -0.00010 -0.00050 -0.00008 58 4XY -0.00019 0.00029 0.00305 -0.00002 0.00002 59 4XZ 0.00101 0.00084 -0.00005 0.00242 0.00008 60 4YZ 0.00001 0.00001 0.00009 0.00004 0.00000 61 5 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 62 2S 0.00000 -0.00149 -0.00069 -0.00008 0.00000 63 2PX -0.00119 -0.00443 -0.00128 -0.00007 0.00004 64 2PY 0.00012 -0.00113 -0.00029 -0.00009 0.00002 65 2PZ 0.00005 0.00001 -0.00004 0.00000 0.00000 66 3S 0.00484 -0.01068 -0.00592 -0.00052 -0.00010 67 3PX 0.00013 -0.00704 -0.00038 0.00053 0.00012 68 3PY 0.00102 -0.00636 0.00130 -0.00060 0.00000 69 3PZ 0.00058 -0.00033 -0.00030 -0.00174 0.00000 70 4XX 0.00007 0.00061 0.00011 0.00000 0.00000 71 4YY -0.00001 -0.00012 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 -0.00007 -0.00001 0.00000 0.00000 73 4XY -0.00001 0.00008 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00002 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 -0.00004 -0.00008 -0.00010 -0.00002 0.00000 78 2PX 0.00000 0.00004 -0.00024 -0.00001 0.00000 79 2PY -0.00014 -0.00027 -0.00002 -0.00002 0.00000 80 2PZ 0.00001 -0.00001 0.00000 0.00002 0.00000 81 3S -0.00164 -0.00119 -0.00278 0.00104 0.00002 82 3PX 0.00013 0.00004 -0.00134 0.00011 0.00002 83 3PY -0.00208 -0.00056 0.00021 0.00032 0.00001 84 3PZ 0.00013 -0.00031 -0.00059 -0.00012 -0.00001 85 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00001 0.00000 -0.00004 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 0.00004 -0.00002 -0.00011 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00012 -0.00002 -0.00001 -0.00029 0.00000 95 9 H 1S -0.00006 -0.00021 -0.00001 -0.00004 0.00000 96 2S 0.00069 -0.00125 0.00015 0.00209 -0.00005 97 10 H 1S 0.00001 0.00005 0.00000 0.00000 0.00000 98 2S 0.00025 0.00223 0.00040 -0.00007 0.00000 99 11 H 1S -0.00020 -0.00099 -0.00015 -0.00539 0.00000 100 2S 0.00918 -0.00352 -0.00077 -0.02823 -0.00034 101 12 H 1S -0.00328 -0.00067 -0.00226 -0.00007 0.00008 102 2S -0.01255 -0.00273 -0.00753 -0.00024 0.00013 103 13 H 1S -0.00064 -0.00024 0.00003 -0.00696 0.00000 104 2S 0.00554 -0.00106 0.00170 -0.03413 -0.00006 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00007 0.00000 0.00000 0.00000 107 2PX 0.00006 0.00010 0.00001 0.00000 0.00000 108 2PY 0.00003 0.00002 0.00001 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S -0.00087 -0.00194 0.00018 0.00004 0.00003 111 3PX -0.00488 -0.00587 -0.00048 0.00007 0.00023 112 3PY -0.00246 -0.00152 -0.00025 -0.00007 0.00008 113 3PZ -0.00016 0.00003 -0.00011 0.00008 0.00000 114 4S 0.00283 -0.00030 -0.00012 0.00000 -0.00010 115 4PX -0.00992 -0.00879 -0.00101 0.00005 0.00082 116 4PY -0.00741 -0.00278 0.00039 -0.00018 0.00042 117 4PZ -0.00058 0.00003 -0.00025 0.00107 0.00002 118 5XX -0.00025 -0.00011 0.00003 0.00001 0.00001 119 5YY 0.00004 0.00007 -0.00001 0.00000 0.00000 120 5ZZ 0.00000 -0.00005 0.00002 0.00000 0.00000 121 5XY 0.00002 0.00015 0.00003 0.00000 0.00000 122 5XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 124 15 H 1S -0.00010 0.00000 -0.00029 -0.00002 0.00000 125 2S -0.00012 -0.00001 -0.00069 0.00207 0.00001 126 16 H 1S 0.00001 0.00000 0.00006 0.00000 0.00000 127 2S 0.00040 -0.00003 0.00289 -0.00018 0.00000 41 42 43 44 45 41 4YY 0.00175 42 4ZZ -0.00004 0.00185 43 4XY 0.00000 0.00000 0.00123 44 4XZ 0.00000 0.00000 0.00000 0.00091 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 46 4 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 47 2S -0.00018 0.00000 -0.00007 0.00064 -0.00001 48 2PX -0.00024 0.00042 -0.00039 0.00161 -0.00005 49 2PY 0.00002 -0.00002 0.00151 0.00004 0.00004 50 2PZ 0.00006 0.00003 -0.00002 0.00052 0.00003 51 3S -0.00009 0.00041 -0.00005 0.00028 0.00000 52 3PX -0.00096 0.00149 -0.00002 0.00013 0.00000 53 3PY -0.00002 -0.00002 0.00088 0.00001 0.00004 54 3PZ 0.00011 -0.00022 0.00000 0.00046 0.00000 55 4XX -0.00008 0.00007 -0.00003 0.00016 -0.00002 56 4YY 0.00003 0.00000 -0.00001 -0.00003 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY -0.00002 0.00000 0.00009 0.00001 0.00004 59 4XZ -0.00001 0.00003 -0.00001 -0.00002 -0.00001 60 4YZ 0.00000 0.00000 0.00003 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 -0.00001 0.00000 0.00002 0.00000 0.00000 64 2PY -0.00001 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00021 0.00004 -0.00005 0.00001 0.00000 67 3PX -0.00005 -0.00018 0.00005 0.00002 0.00001 68 3PY -0.00013 0.00010 0.00000 0.00000 0.00000 69 3PZ -0.00002 -0.00001 0.00000 -0.00004 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 0.00005 -0.00004 0.00000 0.00001 82 3PX -0.00007 0.00002 0.00000 0.00000 0.00000 83 3PY 0.00006 0.00003 -0.00003 0.00000 0.00001 84 3PZ -0.00002 0.00000 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 -0.00001 0.00000 0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00007 0.00001 100 2S -0.00004 -0.00038 0.00000 0.00004 0.00004 101 12 H 1S 0.00005 0.00000 0.00011 0.00000 0.00000 102 2S 0.00059 0.00004 0.00024 0.00001 0.00001 103 13 H 1S -0.00001 0.00003 0.00000 0.00003 0.00004 104 2S -0.00021 -0.00026 -0.00001 0.00010 -0.00010 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 112 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S -0.00005 0.00000 -0.00005 0.00000 0.00000 115 4PX -0.00010 0.00008 0.00003 -0.00001 0.00000 116 4PY 0.00002 -0.00001 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00005 0.00002 0.00000 0.00000 0.00002 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05078 47 2S -0.01280 0.32094 48 2PX 0.00000 0.00000 0.31313 49 2PY 0.00000 0.00000 0.00000 0.42856 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.42222 51 3S -0.03209 0.22498 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06029 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10024 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09284 55 4XX -0.00110 -0.00546 0.00000 0.00000 0.00000 56 4YY -0.00136 -0.00103 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00085 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 -0.00016 -0.00034 -0.00078 -0.00014 62 2S -0.00017 0.00437 0.00647 0.01543 0.00297 63 2PX -0.00042 0.00865 0.00221 0.01981 0.00375 64 2PY -0.00075 0.01587 0.01881 0.02457 0.00727 65 2PZ -0.00014 0.00300 0.00372 0.00704 -0.00093 66 3S 0.00055 -0.00124 0.00853 0.02074 0.00439 67 3PX -0.00046 0.00674 -0.00262 0.01000 0.00211 68 3PY -0.00081 0.01217 0.01206 0.00523 0.00595 69 3PZ -0.00006 0.00145 0.00290 0.00501 -0.00142 70 4XX 0.00000 -0.00012 -0.00021 0.00013 0.00006 71 4YY -0.00005 0.00108 0.00092 -0.00061 0.00059 72 4ZZ 0.00000 -0.00022 -0.00025 -0.00029 0.00000 73 4XY -0.00006 0.00111 0.00017 0.00117 0.00040 74 4XZ -0.00001 0.00020 0.00003 0.00041 0.00006 75 4YZ -0.00002 0.00041 0.00037 0.00053 0.00016 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 0.00000 -0.00019 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 79 2PY 0.00000 -0.00018 -0.00003 -0.00067 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00001 -0.00003 -0.00004 -0.00254 -0.00001 82 3PX 0.00000 0.00001 0.00008 0.00032 0.00000 83 3PY 0.00008 -0.00139 -0.00027 -0.00549 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00002 0.00001 0.00012 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 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 0.00010 0.00003 0.00034 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 94 2S 0.00001 -0.00019 -0.00004 -0.00030 0.00020 95 9 H 1S 0.00000 -0.00014 -0.00012 -0.00012 -0.00031 96 2S 0.00015 -0.00263 -0.00112 -0.00172 -0.00550 97 10 H 1S 0.00000 -0.00017 -0.00020 -0.00015 -0.00001 98 2S 0.00019 -0.00303 -0.00378 -0.00230 -0.00010 99 11 H 1S -0.00168 0.02785 0.00020 0.00044 0.09722 100 2S -0.00043 0.00762 -0.00003 0.00031 0.06397 101 12 H 1S -0.00184 0.03152 0.00764 0.07539 0.01801 102 2S -0.00120 0.01718 0.00339 0.04441 0.01108 103 13 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00001 104 2S 0.00001 -0.00041 -0.00043 -0.00011 0.00038 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00001 0.00001 0.00000 115 4PX 0.00000 0.00009 0.00040 0.00004 0.00000 116 4PY 0.00000 0.00002 0.00007 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00002 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 51 52 53 54 55 51 3S 0.27187 52 3PX 0.00000 0.04694 53 3PY 0.00000 0.00000 0.07674 54 3PZ 0.00000 0.00000 0.00000 0.06907 55 4XX -0.00622 0.00000 0.00000 0.00000 0.00353 56 4YY 0.00026 0.00000 0.00000 0.00000 -0.00033 57 4ZZ 0.00112 0.00000 0.00000 0.00000 -0.00049 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 0.00031 -0.00010 -0.00073 -0.00012 0.00000 62 2S 0.00240 0.00187 0.01051 0.00173 0.00002 63 2PX 0.01204 -0.00083 0.00969 0.00190 -0.00045 64 2PY 0.01561 0.00944 0.00453 0.00324 0.00021 65 2PZ 0.00314 0.00269 0.00339 -0.00158 0.00006 66 3S -0.01466 0.00040 0.01209 0.00244 0.00056 67 3PX 0.01000 -0.00304 0.00631 0.00181 -0.00099 68 3PY 0.00958 0.00557 -0.00241 0.00286 0.00098 69 3PZ 0.00086 0.00217 0.00271 -0.00258 0.00004 70 4XX -0.00065 -0.00009 0.00020 0.00000 0.00004 71 4YY 0.00200 0.00077 -0.00048 0.00039 -0.00010 72 4ZZ -0.00064 -0.00061 -0.00032 -0.00026 -0.00001 73 4XY 0.00058 -0.00005 0.00011 0.00008 0.00000 74 4XZ 0.00012 0.00000 0.00009 0.00007 -0.00001 75 4YZ 0.00022 0.00009 0.00005 0.00018 -0.00002 76 6 C 1S 0.00003 0.00000 0.00013 0.00000 0.00000 77 2S -0.00047 -0.00005 -0.00185 0.00000 0.00000 78 2PX -0.00014 0.00000 -0.00003 0.00000 0.00000 79 2PY -0.00260 -0.00043 -0.00461 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 81 3S 0.00041 -0.00028 -0.00636 0.00000 0.00002 82 3PX -0.00026 0.00049 0.00035 0.00000 0.00000 83 3PY -0.00525 -0.00072 -0.00844 0.00000 -0.00015 84 3PZ 0.00001 0.00000 -0.00001 -0.00136 0.00000 85 4XX -0.00006 0.00000 -0.00015 0.00000 0.00000 86 4YY 0.00031 0.00003 0.00060 0.00000 0.00000 87 4ZZ -0.00007 -0.00001 -0.00007 0.00000 0.00000 88 4XY 0.00002 -0.00003 0.00003 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 0.00009 0.00003 0.00015 0.00000 0.00000 92 2S 0.00131 0.00029 0.00198 0.00002 0.00000 93 8 H 1S -0.00029 -0.00006 -0.00009 -0.00018 0.00000 94 2S -0.00203 -0.00026 -0.00017 -0.00021 -0.00001 95 9 H 1S -0.00187 -0.00169 -0.00095 -0.00165 0.00000 96 2S -0.00704 -0.00314 -0.00238 -0.00647 -0.00022 97 10 H 1S -0.00328 0.00034 -0.00106 -0.00009 0.00010 98 2S -0.01092 0.00004 -0.00297 -0.00015 0.00085 99 11 H 1S 0.03940 0.00026 -0.00015 0.05243 -0.00139 100 2S 0.01378 0.00011 -0.00011 0.04695 -0.00373 101 12 H 1S 0.03701 0.00586 0.04400 0.00914 -0.00128 102 2S 0.01977 0.00413 0.04080 0.00898 -0.00198 103 13 H 1S -0.00033 -0.00025 0.00017 -0.00091 0.00000 104 2S -0.00278 -0.00188 0.00038 -0.00233 -0.00015 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00001 0.00005 0.00001 0.00000 0.00000 111 3PX 0.00014 0.00039 0.00005 0.00000 0.00000 112 3PY 0.00003 0.00007 0.00000 0.00000 0.00000 113 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 114 4S -0.00017 -0.00011 0.00004 -0.00001 0.00000 115 4PX 0.00075 0.00181 0.00029 -0.00001 0.00002 116 4PY 0.00032 0.00048 -0.00001 0.00001 0.00000 117 4PZ 0.00000 -0.00005 0.00000 0.00017 0.00000 118 5XX 0.00001 0.00001 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00005 0.00002 -0.00003 0.00003 0.00000 125 2S -0.00076 -0.00002 -0.00009 0.00037 0.00000 126 16 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 127 2S 0.00010 -0.00014 0.00013 -0.00001 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00017 0.00244 58 4XY 0.00000 0.00000 0.00165 59 4XZ 0.00000 0.00000 0.00000 0.00149 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 61 5 C 1S -0.00004 0.00000 -0.00007 -0.00001 -0.00002 62 2S 0.00083 -0.00030 0.00118 0.00025 0.00035 63 2PX 0.00128 -0.00018 0.00015 0.00009 0.00033 64 2PY -0.00070 -0.00039 0.00132 0.00058 0.00034 65 2PZ 0.00053 0.00000 0.00043 0.00008 0.00019 66 3S 0.00129 -0.00128 0.00089 0.00018 0.00019 67 3PX 0.00099 -0.00003 -0.00002 0.00000 0.00008 68 3PY -0.00044 -0.00134 0.00020 0.00025 0.00002 69 3PZ 0.00033 -0.00033 0.00019 0.00012 0.00020 70 4XX -0.00007 -0.00003 0.00000 -0.00001 -0.00002 71 4YY 0.00009 -0.00004 -0.00004 0.00002 -0.00005 72 4ZZ -0.00006 0.00003 -0.00001 0.00000 0.00000 73 4XY -0.00004 -0.00002 0.00002 0.00001 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00004 0.00000 0.00004 0.00000 -0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00015 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00036 -0.00016 0.00000 0.00000 0.00000 82 3PX -0.00004 0.00001 -0.00003 0.00000 0.00000 83 3PY 0.00090 -0.00019 -0.00002 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 -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00007 0.00007 0.00000 0.00000 -0.00001 95 9 H 1S -0.00001 0.00006 0.00000 0.00003 0.00006 96 2S -0.00040 0.00103 -0.00003 0.00002 0.00020 97 10 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 98 2S -0.00029 -0.00008 -0.00006 -0.00003 -0.00001 99 11 H 1S -0.00098 0.00832 0.00000 0.00013 0.00013 100 2S -0.00296 0.00843 0.00000 0.00006 0.00005 101 12 H 1S 0.00452 -0.00079 0.00132 0.00032 0.00211 102 2S 0.00452 -0.00177 0.00029 0.00007 0.00040 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00004 0.00018 0.00001 -0.00010 0.00000 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00001 0.00001 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05125 62 2S -0.01174 0.30491 63 2PX 0.00000 0.00000 0.39904 64 2PY 0.00000 0.00000 0.00000 0.38541 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40312 66 3S -0.03465 0.23308 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09535 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10522 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10585 70 4XX -0.00140 -0.00063 0.00000 0.00000 0.00000 71 4YY -0.00115 -0.00518 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00042 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 -0.00015 -0.00020 -0.00086 -0.00014 77 2S -0.00014 0.00377 0.00376 0.01805 0.00285 78 2PX -0.00017 0.00366 -0.00062 0.01198 0.00182 79 2PY -0.00090 0.01818 0.01149 0.03981 0.00857 80 2PZ -0.00014 0.00281 0.00170 0.00883 -0.00089 81 3S 0.00006 0.00343 0.00650 0.01797 0.00387 82 3PX -0.00016 0.00261 -0.00133 0.00773 0.00141 83 3PY -0.00120 0.01538 0.00612 0.01292 0.00543 84 3PZ -0.00027 0.00294 0.00113 0.00473 -0.00192 85 4XX 0.00000 -0.00017 -0.00007 -0.00031 0.00002 86 4YY -0.00006 0.00137 0.00097 -0.00005 0.00073 87 4ZZ 0.00000 -0.00024 -0.00008 -0.00032 0.00000 88 4XY -0.00004 0.00067 0.00005 0.00109 0.00024 89 4XZ -0.00001 0.00010 0.00000 0.00027 0.00004 90 4YZ -0.00003 0.00046 0.00024 0.00069 0.00019 91 7 H 1S 0.00000 -0.00011 0.00000 -0.00047 0.00000 92 2S 0.00012 -0.00181 0.00002 -0.00697 0.00002 93 8 H 1S 0.00000 -0.00014 -0.00002 -0.00020 -0.00031 94 2S 0.00014 -0.00235 -0.00033 -0.00253 -0.00534 95 9 H 1S -0.00169 0.02748 0.00000 0.00001 0.09728 96 2S -0.00052 0.00943 0.00000 0.00000 0.06107 97 10 H 1S -0.00168 0.02733 0.08700 0.00089 0.00948 98 2S -0.00053 0.00895 0.05726 0.00032 0.00607 99 11 H 1S 0.00000 -0.00016 -0.00007 -0.00021 -0.00033 100 2S 0.00018 -0.00316 -0.00130 -0.00292 -0.00546 101 12 H 1S 0.00000 -0.00012 -0.00002 -0.00049 0.00000 102 2S 0.00012 -0.00191 -0.00034 -0.00698 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00006 -0.00010 0.00000 -0.00005 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 -0.00018 -0.00016 -0.00017 0.00015 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00006 0.00013 0.00023 0.00000 66 67 68 69 70 66 3S 0.30566 67 3PX 0.00000 0.07394 68 3PY 0.00000 0.00000 0.10218 69 3PZ 0.00000 0.00000 0.00000 0.09063 70 4XX -0.00040 0.00000 0.00000 0.00000 0.00160 71 4YY -0.00396 0.00000 0.00000 0.00000 -0.00011 72 4ZZ 0.00046 0.00000 0.00000 0.00000 -0.00023 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 0.00027 -0.00025 -0.00099 -0.00019 0.00000 77 2S 0.00057 0.00315 0.01472 0.00244 -0.00017 78 2PX 0.00359 -0.00240 0.00827 0.00127 -0.00005 79 2PY 0.02252 0.00665 0.01253 0.00537 -0.00025 80 2PZ 0.00401 0.00113 0.00626 -0.00203 0.00004 81 3S -0.00349 0.00423 0.00617 0.00267 -0.00064 82 3PX 0.00195 -0.00285 0.00697 0.00123 -0.00034 83 3PY 0.01840 0.00434 0.00113 0.00405 -0.00025 84 3PZ 0.00492 0.00086 0.00377 -0.00350 -0.00002 85 4XX -0.00029 -0.00042 -0.00033 0.00001 0.00002 86 4YY 0.00213 0.00062 0.00015 0.00054 -0.00003 87 4ZZ -0.00099 -0.00010 -0.00060 -0.00034 -0.00002 88 4XY 0.00040 0.00011 0.00018 0.00007 0.00000 89 4XZ 0.00006 0.00000 0.00009 0.00005 0.00000 90 4YZ 0.00027 0.00005 0.00009 0.00023 -0.00002 91 7 H 1S -0.00195 -0.00001 -0.00327 -0.00001 0.00000 92 2S -0.00508 0.00000 -0.01215 0.00002 -0.00009 93 8 H 1S -0.00266 -0.00023 -0.00243 -0.00203 -0.00001 94 2S -0.00897 -0.00059 -0.00563 -0.00866 -0.00022 95 9 H 1S 0.03688 0.00000 0.00001 0.06250 -0.00091 96 2S 0.01038 0.00000 -0.00003 0.05944 -0.00253 97 10 H 1S 0.03295 0.05253 0.00054 0.00567 0.00601 98 2S 0.00158 0.05206 -0.00010 0.00528 0.00584 99 11 H 1S -0.00342 -0.00039 -0.00365 -0.00196 -0.00001 100 2S -0.01284 -0.00106 -0.01078 -0.00763 -0.00016 101 12 H 1S -0.00265 -0.00014 -0.00350 -0.00005 0.00000 102 2S -0.00753 -0.00046 -0.01219 -0.00008 -0.00008 103 13 H 1S -0.00007 -0.00002 0.00000 0.00006 0.00000 104 2S -0.00121 0.00020 0.00004 0.00040 0.00000 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S -0.00001 -0.00001 0.00000 0.00000 0.00000 115 4PX -0.00003 -0.00016 0.00000 0.00000 0.00000 116 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 117 4PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00021 0.00008 -0.00033 -0.00017 0.00000 125 2S -0.00194 0.00053 -0.00064 -0.00018 -0.00002 126 16 H 1S 0.00007 0.00005 0.00018 0.00001 0.00000 127 2S 0.00070 0.00094 0.00240 0.00000 -0.00001 71 72 73 74 75 71 4YY 0.00150 72 4ZZ -0.00021 0.00203 73 4XY 0.00000 0.00000 0.00080 74 4XZ 0.00000 0.00000 0.00000 0.00047 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 76 6 C 1S -0.00006 0.00000 -0.00003 -0.00001 -0.00003 77 2S 0.00139 -0.00024 0.00066 0.00009 0.00047 78 2PX 0.00102 -0.00004 0.00004 0.00000 0.00026 79 2PY -0.00036 -0.00037 0.00109 0.00022 0.00080 80 2PZ 0.00070 0.00000 0.00026 0.00003 0.00019 81 3S 0.00249 -0.00089 0.00032 0.00007 0.00027 82 3PX 0.00082 -0.00019 0.00013 0.00002 0.00007 83 3PY -0.00011 -0.00066 0.00015 0.00005 0.00012 84 3PZ 0.00051 -0.00032 0.00006 0.00002 0.00025 85 4XX -0.00005 -0.00001 0.00000 0.00000 -0.00002 86 4YY 0.00009 -0.00007 -0.00006 0.00001 -0.00004 87 4ZZ -0.00004 0.00003 -0.00002 0.00000 0.00000 88 4XY -0.00008 -0.00001 0.00000 0.00000 0.00003 89 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00006 0.00000 0.00002 0.00000 -0.00001 91 7 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 92 2S 0.00070 -0.00017 -0.00002 0.00000 -0.00001 93 8 H 1S -0.00001 0.00006 0.00000 0.00001 0.00006 94 2S -0.00034 0.00090 -0.00003 0.00002 0.00019 95 9 H 1S -0.00104 0.00789 0.00000 0.00000 0.00000 96 2S -0.00253 0.00704 0.00000 0.00000 0.00000 97 10 H 1S -0.00098 -0.00085 0.00020 0.00138 0.00002 98 2S -0.00222 -0.00206 0.00005 0.00029 0.00000 99 11 H 1S -0.00001 0.00005 0.00000 0.00002 0.00004 100 2S -0.00037 0.00085 -0.00004 0.00004 0.00012 101 12 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 102 2S 0.00065 -0.00018 -0.00005 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00000 0.00000 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00004 -0.00002 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05118 77 2S -0.01165 0.30370 78 2PX 0.00000 0.00000 0.38239 79 2PY 0.00000 0.00000 0.00000 0.39515 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40227 81 3S -0.03456 0.22954 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09941 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.10130 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10168 85 4XX -0.00121 -0.00409 0.00000 0.00000 0.00000 86 4YY -0.00132 -0.00190 0.00000 0.00000 0.00000 87 4ZZ -0.00140 -0.00054 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 -0.00172 0.02834 0.02118 0.05948 0.01675 92 2S -0.00088 0.01305 0.01312 0.03716 0.01058 93 8 H 1S -0.00164 0.02643 0.00150 0.00029 0.09501 94 2S -0.00043 0.00846 0.00094 0.00019 0.06252 95 9 H 1S 0.00000 -0.00014 -0.00004 -0.00016 -0.00031 96 2S 0.00014 -0.00232 -0.00035 -0.00230 -0.00510 97 10 H 1S 0.00000 -0.00011 -0.00027 -0.00017 0.00000 98 2S 0.00012 -0.00180 -0.00431 -0.00250 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 100 2S 0.00001 -0.00016 0.00001 -0.00044 0.00019 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00000 0.00034 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00001 -0.00011 -0.00025 0.00001 0.00019 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00001 0.00000 0.00000 115 4PX 0.00000 0.00004 0.00023 0.00001 0.00000 116 4PY 0.00000 0.00001 0.00004 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 -0.00012 -0.00024 0.00000 -0.00024 125 2S 0.00012 -0.00203 -0.00301 -0.00001 -0.00392 126 16 H 1S 0.00000 -0.00010 -0.00035 -0.00011 0.00000 127 2S 0.00011 -0.00161 -0.00499 -0.00161 -0.00007 81 82 83 84 85 81 3S 0.31486 82 3PX 0.00000 0.08514 83 3PY 0.00000 0.00000 0.08237 84 3PZ 0.00000 0.00000 0.00000 0.08197 85 4XX -0.00326 0.00000 0.00000 0.00000 0.00133 86 4YY -0.00122 0.00000 0.00000 0.00000 -0.00005 87 4ZZ 0.00026 0.00000 0.00000 0.00000 -0.00021 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 0.03459 0.01374 0.03879 0.01029 -0.00056 92 2S 0.01348 0.01345 0.03823 0.01031 -0.00058 93 8 H 1S 0.03697 0.00075 0.00002 0.06014 -0.00102 94 2S 0.01005 0.00072 0.00007 0.06047 -0.00243 95 9 H 1S -0.00225 -0.00065 -0.00183 -0.00177 0.00000 96 2S -0.00988 -0.00126 -0.00516 -0.00833 -0.00014 97 10 H 1S -0.00248 -0.00134 -0.00125 -0.00005 0.00005 98 2S -0.00904 -0.00609 -0.00397 -0.00014 0.00070 99 11 H 1S -0.00052 0.00003 -0.00048 -0.00014 0.00000 100 2S -0.00497 0.00010 -0.00241 0.00023 0.00000 101 12 H 1S 0.00008 0.00000 0.00022 0.00000 0.00000 102 2S 0.00117 0.00003 0.00259 0.00000 0.00000 103 13 H 1S -0.00044 -0.00030 0.00005 -0.00022 0.00000 104 2S -0.00419 -0.00090 -0.00012 -0.00001 -0.00004 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00001 0.00004 0.00001 0.00000 0.00000 111 3PX 0.00008 0.00029 0.00000 0.00000 0.00000 112 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 113 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 114 4S -0.00002 0.00007 0.00004 0.00000 0.00000 115 4PX 0.00075 0.00203 0.00005 0.00000 0.00000 116 4PY 0.00050 0.00078 0.00000 0.00001 0.00000 117 4PZ -0.00003 -0.00005 0.00000 0.00013 0.00000 118 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00235 -0.00299 -0.00004 -0.00124 0.00000 125 2S -0.00920 -0.00682 -0.00004 -0.00602 -0.00033 126 16 H 1S -0.00271 -0.00278 -0.00038 0.00002 0.00003 127 2S -0.00934 -0.00890 -0.00210 0.00001 0.00000 86 87 88 89 90 86 4YY 0.00131 87 4ZZ -0.00020 0.00195 88 4XY 0.00000 0.00000 0.00114 89 4XZ 0.00000 0.00000 0.00000 0.00053 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00245 -0.00073 0.00242 0.00057 0.00164 92 2S 0.00302 -0.00161 0.00051 0.00012 0.00033 93 8 H 1S -0.00098 0.00761 0.00000 0.00028 0.00007 94 2S -0.00272 0.00714 0.00000 0.00007 0.00002 95 9 H 1S -0.00001 0.00006 0.00000 0.00001 0.00006 96 2S -0.00039 0.00087 -0.00001 0.00001 0.00020 97 10 H 1S -0.00001 0.00000 0.00005 0.00000 0.00000 98 2S -0.00027 -0.00016 0.00018 -0.00001 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00008 0.00006 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00006 -0.00002 -0.00002 0.00000 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00003 0.00000 0.00007 0.00000 125 2S -0.00013 0.00068 0.00000 0.00028 0.00000 126 16 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 127 2S 0.00022 -0.00009 0.00024 0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21404 92 2S 0.10897 0.14302 93 8 H 1S -0.00046 -0.00666 0.21420 94 2S -0.00740 -0.02032 0.11394 0.16232 95 9 H 1S -0.00001 -0.00061 0.00000 0.00042 0.21374 96 2S -0.00069 -0.00318 0.00041 0.00491 0.10895 97 10 H 1S 0.00000 -0.00028 -0.00001 -0.00068 -0.00045 98 2S -0.00033 -0.00158 -0.00065 -0.00302 -0.00696 99 11 H 1S 0.00000 0.00000 0.00000 0.00039 0.00000 100 2S -0.00001 -0.00012 0.00034 0.00463 0.00040 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 -0.00015 0.00000 -0.00009 -0.00068 103 13 H 1S 0.00000 0.00000 0.00000 0.00036 0.00000 104 2S -0.00001 -0.00018 0.00034 0.00452 0.00000 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PX 0.00000 -0.00010 0.00000 -0.00004 0.00000 116 4PY 0.00000 -0.00004 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00001 -0.00062 0.00000 0.00041 0.00000 125 2S -0.00071 -0.00342 0.00039 0.00466 0.00029 126 16 H 1S 0.00000 -0.00032 -0.00001 -0.00063 0.00000 127 2S -0.00035 -0.00175 -0.00060 -0.00277 0.00000 96 97 98 99 100 96 2S 0.15144 97 10 H 1S -0.00660 0.21412 98 2S -0.01778 0.11232 0.15709 99 11 H 1S 0.00045 -0.00001 -0.00017 0.21828 100 2S 0.00541 -0.00036 0.00051 0.11930 0.18559 101 12 H 1S -0.00093 0.00000 -0.00005 -0.00050 -0.00833 102 2S -0.00408 -0.00010 0.00044 -0.00698 -0.02262 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00119 104 2S 0.00028 0.00000 0.00009 0.00123 0.01205 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4S 0.00000 0.00000 0.00000 0.00000 0.00003 115 4PX -0.00003 0.00000 0.00001 0.00000 -0.00003 116 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 118 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00030 0.00000 0.00000 0.00000 0.00000 125 2S 0.00387 0.00000 0.00000 0.00000 0.00029 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00002 0.00000 -0.00009 0.00000 0.00008 101 102 103 104 105 101 12 H 1S 0.21842 102 2S 0.10584 0.13209 103 13 H 1S 0.00000 0.00000 0.21958 104 2S -0.00001 -0.00020 0.11542 0.18101 105 14 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16076 106 2S 0.00000 0.00000 0.00000 0.00014 -0.16512 107 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00025 0.00000 110 3S 0.00000 0.00000 -0.00019 -0.00214 0.00055 111 3PX 0.00000 -0.00001 -0.00043 -0.00528 0.00000 112 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PZ 0.00000 0.00000 -0.00063 -0.00979 0.00000 114 4S 0.00000 0.00000 -0.00049 0.00254 0.00230 115 4PX 0.00000 -0.00014 -0.00214 -0.00413 0.00000 116 4PY 0.00000 -0.00008 -0.00001 -0.00004 0.00000 117 4PZ 0.00000 0.00000 -0.00589 -0.02191 0.00000 118 5XX 0.00000 0.00000 -0.00002 -0.00075 0.00006 119 5YY 0.00000 0.00000 0.00000 -0.00001 0.00006 120 5ZZ 0.00000 0.00000 0.00002 0.00042 0.00006 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00005 0.00018 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00038 0.00000 125 2S 0.00000 -0.00005 0.00047 0.00550 0.00000 126 16 H 1S 0.00000 0.00000 -0.00001 -0.00033 0.00000 127 2S 0.00000 0.00002 -0.00009 0.00080 0.00000 106 107 108 109 110 106 2S 2.38917 107 2PX 0.00000 2.07798 108 2PY 0.00000 0.00000 2.12728 109 2PZ 0.00000 0.00000 0.00000 2.12423 110 3S -0.15136 0.00000 0.00000 0.00000 1.22574 111 3PX 0.00000 -0.07550 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 -0.11735 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 -0.11460 0.00000 114 4S -0.07281 0.00000 0.00000 0.00000 0.42739 115 4PX 0.00000 -0.00797 0.00000 0.00000 0.00000 116 4PY 0.00000 0.00000 -0.01717 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 -0.01677 0.00000 118 5XX -0.00506 0.00000 0.00000 0.00000 -0.00082 119 5YY -0.00382 0.00000 0.00000 0.00000 -0.01485 120 5ZZ -0.00390 0.00000 0.00000 0.00000 -0.01385 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2S 0.00001 0.00001 0.00000 -0.00001 -0.00027 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 -0.00004 111 112 113 114 115 111 3PX 0.74243 112 3PY 0.00000 1.06926 113 3PZ 0.00000 0.00000 1.04562 114 4S 0.00000 0.00000 0.00000 0.26743 115 4PX 0.15474 0.00000 0.00000 0.00000 0.09130 116 4PY 0.00000 0.35889 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.35022 0.00000 0.00000 118 5XX 0.00000 0.00000 0.00000 -0.00930 0.00000 119 5YY 0.00000 0.00000 0.00000 -0.00132 0.00000 120 5ZZ 0.00000 0.00000 0.00000 -0.00188 0.00000 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00003 -0.00001 0.00000 -0.00001 -0.00056 125 2S -0.00092 -0.00014 0.00075 0.00047 -0.00149 126 16 H 1S -0.00001 -0.00002 0.00000 0.00003 -0.00007 127 2S -0.00034 0.00026 0.00011 0.00033 -0.00054 116 117 118 119 120 116 4PY 0.31204 117 4PZ 0.00000 0.30580 118 5XX 0.00000 0.00000 0.00699 119 5YY 0.00000 0.00000 -0.00039 0.00154 120 5ZZ 0.00000 0.00000 -0.00031 0.00040 0.00148 121 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S -0.00008 -0.00003 0.00000 0.00000 0.00000 125 2S -0.00007 0.00255 -0.00011 0.00000 0.00004 126 16 H 1S -0.00042 -0.00001 0.00000 0.00000 0.00000 127 2S 0.00131 0.00034 -0.00004 0.00002 0.00000 121 122 123 124 125 121 5XY 0.00108 122 5XZ 0.00000 0.00180 123 5YZ 0.00000 0.00000 0.00011 124 15 H 1S 0.00000 0.00000 0.00000 0.21244 125 2S -0.00002 0.00000 0.00001 0.10391 0.14236 126 16 H 1S 0.00000 0.00000 0.00000 -0.00044 -0.00618 127 2S -0.00002 0.00000 0.00000 -0.00656 -0.01582 126 127 126 16 H 1S 0.21386 127 2S 0.10775 0.14687 Gross orbital populations: 1 1 1 C 1S 1.99216 2 2S 0.68253 3 2PX 0.69425 4 2PY 0.69921 5 2PZ 0.72267 6 3S 0.58763 7 3PX 0.25787 8 3PY 0.26333 9 3PZ 0.33385 10 4XX -0.00371 11 4YY 0.00138 12 4ZZ 0.00787 13 4XY 0.00944 14 4XZ 0.00518 15 4YZ 0.00537 16 2 C 1S 1.99234 17 2S 0.69948 18 2PX 0.55735 19 2PY 0.67009 20 2PZ 0.73212 21 3S 0.57327 22 3PX 0.23368 23 3PY 0.17337 24 3PZ 0.28949 25 4XX 0.00575 26 4YY 0.00550 27 4ZZ 0.01161 28 4XY 0.01654 29 4XZ 0.00826 30 4YZ 0.01307 31 3 O 1S 1.99239 32 2S 0.89789 33 2PX 0.86334 34 2PY 0.96490 35 2PZ 1.08511 36 3S 0.99595 37 3PX 0.45045 38 3PY 0.53380 39 3PZ 0.64519 40 4XX 0.00963 41 4YY -0.00050 42 4ZZ -0.01227 43 4XY 0.00491 44 4XZ 0.00549 45 4YZ 0.00555 46 4 C 1S 1.99213 47 2S 0.69265 48 2PX 0.56991 49 2PY 0.74261 50 2PZ 0.73118 51 3S 0.54070 52 3PX 0.14210 53 3PY 0.28560 54 3PZ 0.29471 55 4XX 0.00499 56 4YY 0.00495 57 4ZZ 0.00888 58 4XY 0.01338 59 4XZ 0.01130 60 4YZ 0.00561 61 5 C 1S 1.99213 62 2S 0.68002 63 2PX 0.70923 64 2PY 0.69031 65 2PZ 0.71505 66 3S 0.59170 67 3PX 0.29158 68 3PY 0.24992 69 3PZ 0.32779 70 4XX 0.00588 71 4YY -0.00475 72 4ZZ 0.00810 73 4XY 0.00742 74 4XZ 0.00367 75 4YZ 0.00526 76 6 C 1S 1.99216 77 2S 0.67795 78 2PX 0.68592 79 2PY 0.70464 80 2PZ 0.71263 81 3S 0.60588 82 3PX 0.26525 83 3PY 0.29178 84 3PZ 0.32160 85 4XX -0.00281 86 4YY 0.00183 87 4ZZ 0.00747 88 4XY 0.00928 89 4XZ 0.00464 90 4YZ 0.00513 91 7 H 1S 0.52920 92 2S 0.31991 93 8 H 1S 0.52984 94 2S 0.33272 95 9 H 1S 0.52871 96 2S 0.31969 97 10 H 1S 0.52871 98 2S 0.33055 99 11 H 1S 0.53452 100 2S 0.33819 101 12 H 1S 0.53489 102 2S 0.30547 103 13 H 1S 0.53436 104 2S 0.30370 105 14 Cl 1S 1.99865 106 2S 1.98790 107 2PX 1.98860 108 2PY 1.99242 109 2PZ 1.99224 110 3S 1.46451 111 3PX 0.99067 112 3PY 1.31813 113 3PZ 1.29610 114 4S 0.53221 115 4PX 0.26098 116 4PY 0.64390 117 4PZ 0.62309 118 5XX 0.01182 119 5YY -0.02130 120 5ZZ -0.01984 121 5XY 0.00299 122 5XZ 0.00529 123 5YZ 0.00026 124 15 H 1S 0.52622 125 2S 0.30908 126 16 H 1S 0.52823 127 2S 0.31724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155173 0.330933 -0.044330 -0.016730 -0.038797 0.347014 2 C 0.330933 4.956086 0.212089 -0.022571 -0.017887 -0.029311 3 O -0.044330 0.212089 8.244224 0.243372 -0.043976 -0.010460 4 C -0.016730 -0.022571 0.243372 4.844862 0.360188 -0.041007 5 C -0.038797 -0.017887 -0.043976 0.360188 5.080023 0.373174 6 C 0.347014 -0.029311 -0.010460 -0.041007 0.373174 5.047065 7 H -0.031061 0.003876 -0.000089 0.004321 -0.031139 0.377527 8 H -0.040380 -0.004635 -0.000464 -0.003637 -0.041640 0.370513 9 H -0.003067 -0.000988 0.001565 -0.035957 0.370143 -0.041053 10 H 0.004784 0.000334 0.003124 -0.027149 0.353273 -0.032871 11 H -0.001136 -0.010594 -0.038834 0.356182 -0.054601 -0.008597 12 H -0.000088 0.005225 -0.033992 0.382993 -0.035904 0.004504 13 H -0.064198 0.355507 -0.045216 -0.008627 -0.000804 -0.006318 14 Cl -0.064113 0.269100 -0.049678 0.004951 -0.000267 0.005170 15 H 0.367273 -0.037093 0.001094 -0.000605 -0.003244 -0.037565 16 H 0.357750 -0.028156 0.003405 0.000091 0.004773 -0.034442 7 8 9 10 11 12 1 C -0.031061 -0.040380 -0.003067 0.004784 -0.001136 -0.000088 2 C 0.003876 -0.004635 -0.000988 0.000334 -0.010594 0.005225 3 O -0.000089 -0.000464 0.001565 0.003124 -0.038834 -0.033992 4 C 0.004321 -0.003637 -0.035957 -0.027149 0.356182 0.382993 5 C -0.031139 -0.041640 0.370143 0.353273 -0.054601 -0.035904 6 C 0.377527 0.370513 -0.041053 -0.032871 -0.008597 0.004504 7 H 0.574993 -0.034846 -0.004494 -0.002194 -0.000128 -0.000151 8 H -0.034846 0.604396 0.005737 -0.004352 0.005363 -0.000092 9 H -0.004494 0.005737 0.583079 -0.031798 0.006256 -0.005698 10 H -0.002194 -0.004352 -0.031798 0.595845 -0.000021 0.000285 11 H -0.000128 0.005363 0.006256 -0.000021 0.642468 -0.038442 12 H -0.000151 -0.000092 -0.005698 0.000285 -0.038442 0.562191 13 H -0.000184 0.005218 0.000287 0.000089 0.014472 -0.000207 14 Cl -0.000151 -0.000063 -0.000039 0.000013 -0.000055 -0.000231 15 H -0.004752 0.005452 0.004452 -0.000002 0.000294 -0.000051 16 H -0.002421 -0.004009 -0.000019 -0.000097 0.000077 0.000016 13 14 15 16 1 C -0.064198 -0.064113 0.367273 0.357750 2 C 0.355507 0.269100 -0.037093 -0.028156 3 O -0.045216 -0.049678 0.001094 0.003405 4 C -0.008627 0.004951 -0.000605 0.000091 5 C -0.000804 -0.000267 -0.003244 0.004773 6 C -0.006318 0.005170 -0.037565 -0.034442 7 H -0.000184 -0.000151 -0.004752 -0.002421 8 H 0.005218 -0.000063 0.005452 -0.004009 9 H 0.000287 -0.000039 0.004452 -0.000019 10 H 0.000089 0.000013 -0.000002 -0.000097 11 H 0.014472 -0.000055 0.000294 0.000077 12 H -0.000207 -0.000231 -0.000051 0.000016 13 H 0.631435 -0.050121 0.006345 0.000380 14 Cl -0.050121 16.953123 0.000097 0.000904 15 H 0.006345 0.000097 0.562612 -0.028998 16 H 0.000380 0.000904 -0.028998 0.576223 Mulliken charges: 1 1 C -0.259028 2 C 0.018084 3 O -0.441835 4 C -0.040678 5 C -0.273316 6 C -0.283343 7 H 0.150892 8 H 0.137438 9 H 0.151594 10 H 0.140737 11 H 0.127295 12 H 0.159643 13 H 0.161943 14 Cl -0.068640 15 H 0.164692 16 H 0.154523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060187 2 C 0.180028 3 O -0.441835 4 C 0.246259 5 C 0.019014 6 C 0.004987 14 Cl -0.068640 Electronic spatial extent (au): = 1000.7194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1941 Y= 1.0180 Z= 0.9214 Tot= 3.4767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3552 YY= -49.5130 ZZ= -48.8943 XY= -1.7875 XZ= -0.4406 YZ= -0.6658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4344 YY= 0.4078 ZZ= 1.0266 XY= -1.7875 XZ= -0.4406 YZ= -0.6658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5717 YYY= -3.4713 ZZZ= -0.3487 XYY= 2.2805 XXY= -3.9742 XXZ= -1.5037 XZZ= -1.6889 YZZ= -1.1000 YYZ= -0.3873 XYZ= -0.1739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.0093 YYYY= -313.5728 ZZZZ= -99.0412 XXXY= -2.6793 XXXZ= 7.2824 YYYX= -7.2522 YYYZ= 2.2529 ZZZX= -0.8574 ZZZY= -0.1960 XXYY= -197.6472 XXZZ= -165.5290 YYZZ= -70.6332 XXYZ= 0.1570 YYXZ= -2.4416 ZZXY= -0.4709 N-N= 3.863095105639D+02 E-N=-2.496704640694D+03 KE= 7.274256306531D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.527288 136.907017 2 O -19.162751 29.026602 3 O -10.294975 15.891762 4 O -10.243216 15.887401 5 O -10.199349 15.885076 6 O -10.196883 15.884366 7 O -10.195049 15.884643 8 O -9.444281 21.547103 9 O -7.208069 20.532566 10 O -7.198497 20.553650 11 O -7.198290 20.553653 12 O -1.055002 2.412658 13 O -0.843699 2.439347 14 O -0.809624 1.457805 15 O -0.749390 1.969050 16 O -0.655815 1.530896 17 O -0.634170 1.794054 18 O -0.579893 1.224810 19 O -0.499555 1.257982 20 O -0.497701 1.428269 21 O -0.461608 1.346296 22 O -0.457801 1.127436 23 O -0.433524 1.387563 24 O -0.403666 1.582209 25 O -0.392845 1.520234 26 O -0.373554 1.204847 27 O -0.350264 1.222563 28 O -0.340804 1.554288 29 O -0.319680 1.901785 30 O -0.300064 2.324697 31 O -0.295987 2.323205 32 O -0.263204 2.148986 33 V 0.027061 2.148881 34 V 0.085789 1.139049 35 V 0.102689 0.941538 36 V 0.122798 1.602602 37 V 0.124824 1.006793 38 V 0.143066 1.339473 39 V 0.153364 1.085335 40 V 0.161892 1.065667 41 V 0.166409 1.264039 42 V 0.169514 1.287071 43 V 0.180528 1.257765 44 V 0.217113 1.512446 45 V 0.230301 1.649716 46 V 0.243765 1.596563 47 V 0.247494 1.989548 48 V 0.262230 1.530270 49 V 0.399752 2.319852 50 V 0.443470 2.412149 51 V 0.471231 2.583199 52 V 0.475727 2.673272 53 V 0.502104 1.914304 54 V 0.517078 2.083936 55 V 0.531231 1.843958 56 V 0.553149 2.354778 57 V 0.556892 2.097198 58 V 0.569510 1.938071 59 V 0.596039 2.256950 60 V 0.627986 2.580282 61 V 0.630923 2.732621 62 V 0.658658 2.561351 63 V 0.700237 2.450313 64 V 0.734856 2.494390 65 V 0.792848 2.260386 66 V 0.804293 2.534184 67 V 0.826870 2.650989 68 V 0.835764 2.593649 69 V 0.858474 2.646669 70 V 0.859767 2.689826 71 V 0.871894 2.520319 72 V 0.877044 2.543889 73 V 0.903191 2.641786 74 V 0.911338 2.633773 75 V 0.930515 2.570275 76 V 0.941023 2.627390 77 V 0.942130 2.665451 78 V 0.948335 2.596224 79 V 0.984579 2.635784 80 V 1.025361 2.474166 81 V 1.068627 2.560492 82 V 1.133427 2.698067 83 V 1.142303 2.535436 84 V 1.198357 3.159195 85 V 1.303313 2.553674 86 V 1.315110 2.952719 87 V 1.386727 2.551295 88 V 1.395874 2.584066 89 V 1.429635 2.676755 90 V 1.509736 2.694140 91 V 1.608726 2.706394 92 V 1.633429 2.802374 93 V 1.707956 2.886471 94 V 1.722544 2.995385 95 V 1.750125 2.916041 96 V 1.801453 3.298102 97 V 1.896711 3.458913 98 V 1.907153 3.218118 99 V 1.917360 3.208147 100 V 1.949040 3.411042 101 V 1.998400 3.428334 102 V 2.002423 3.456222 103 V 2.013104 3.417346 104 V 2.090257 3.844649 105 V 2.103300 3.595797 106 V 2.135412 3.544413 107 V 2.212902 3.650670 108 V 2.271807 3.712804 109 V 2.343901 3.806819 110 V 2.358523 3.782557 111 V 2.392216 3.802907 112 V 2.406746 3.833082 113 V 2.421608 3.789040 114 V 2.496915 4.060354 115 V 2.612428 4.133355 116 V 2.660116 4.184085 117 V 2.679300 4.261870 118 V 2.743453 4.357952 119 V 2.776187 4.361904 120 V 2.930784 4.727455 121 V 3.941391 10.811368 122 V 4.149261 10.590885 123 V 4.174797 10.703857 124 V 4.293717 13.646259 125 V 4.390322 10.889027 126 V 4.513748 10.650854 127 V 4.545267 10.516090 Total kinetic energy from orbitals= 7.274256306531D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153728/Gau-8965.EIn" output file "/scratch/webmo-13362/153728/Gau-8965.EOu" message file "/scratch/webmo-13362/153728/Gau-8965.EMs" fchk file "/scratch/webmo-13362/153728/Gau-8965.EFC" mat. el file "/scratch/webmo-13362/153728/Gau-8965.EUF" Writing Wrt12E file "/scratch/webmo-13362/153728/Gau-8965.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8128 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H9OCl eq C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19685 2 C 1 s Val( 2s) 1.05471 -0.18194 3 C 1 s Ryd( 3s) 0.00104 1.46516 4 C 1 s Ryd( 4s) 0.00004 4.25830 5 C 1 px Val( 2p) 1.06581 -0.06746 6 C 1 px Ryd( 3p) 0.00317 0.64538 7 C 1 py Val( 2p) 1.13846 -0.08464 8 C 1 py Ryd( 3p) 0.00304 0.70027 9 C 1 pz Val( 2p) 1.23430 -0.09464 10 C 1 pz Ryd( 3p) 0.00278 0.78802 11 C 1 dxy Ryd( 3d) 0.00088 2.08409 12 C 1 dxz Ryd( 3d) 0.00052 1.95524 13 C 1 dyz Ryd( 3d) 0.00070 2.01056 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.15975 15 C 1 dz2 Ryd( 3d) 0.00138 2.17531 16 C 2 s Cor( 1s) 1.99999 -10.29493 17 C 2 s Val( 2s) 1.01720 -0.23684 18 C 2 s Ryd( 3s) 0.00228 1.31758 19 C 2 s Ryd( 4s) 0.00008 4.28300 20 C 2 px Val( 2p) 0.85170 -0.13542 21 C 2 px Ryd( 3p) 0.00478 0.81447 22 C 2 py Val( 2p) 0.85558 -0.06756 23 C 2 py Ryd( 3p) 0.00819 0.62361 24 C 2 pz Val( 2p) 1.13650 -0.11477 25 C 2 pz Ryd( 3p) 0.00413 0.76565 26 C 2 dxy Ryd( 3d) 0.00165 2.10871 27 C 2 dxz Ryd( 3d) 0.00133 1.93682 28 C 2 dyz Ryd( 3d) 0.00133 2.06246 29 C 2 dx2y2 Ryd( 3d) 0.00266 2.07690 30 C 2 dz2 Ryd( 3d) 0.00266 2.14357 31 O 3 s Cor( 1s) 2.00000 -19.16271 32 O 3 s Val( 2s) 1.62437 -0.70191 33 O 3 s Ryd( 3s) 0.00176 1.74709 34 O 3 s Ryd( 4s) 0.00007 3.79215 35 O 3 px Val( 2p) 1.46164 -0.27346 36 O 3 px Ryd( 3p) 0.00156 1.32316 37 O 3 py Val( 2p) 1.64890 -0.29325 38 O 3 py Ryd( 3p) 0.00197 1.22405 39 O 3 pz Val( 2p) 1.83126 -0.29742 40 O 3 pz Ryd( 3p) 0.00273 1.15528 41 O 3 dxy Ryd( 3d) 0.00152 2.13038 42 O 3 dxz Ryd( 3d) 0.00138 2.07224 43 O 3 dyz Ryd( 3d) 0.00218 2.08693 44 O 3 dx2y2 Ryd( 3d) 0.00202 2.31357 45 O 3 dz2 Ryd( 3d) 0.00179 2.02238 46 C 4 s Cor( 1s) 1.99999 -10.24318 47 C 4 s Val( 2s) 1.03305 -0.19098 48 C 4 s Ryd( 3s) 0.00147 1.33177 49 C 4 s Ryd( 4s) 0.00006 4.30649 50 C 4 px Val( 2p) 0.73679 -0.04246 51 C 4 px Ryd( 3p) 0.00424 0.61936 52 C 4 py Val( 2p) 1.14814 -0.08343 53 C 4 py Ryd( 3p) 0.00351 0.72708 54 C 4 pz Val( 2p) 1.17692 -0.09342 55 C 4 pz Ryd( 3p) 0.00286 0.74407 56 C 4 dxy Ryd( 3d) 0.00130 2.13047 57 C 4 dxz Ryd( 3d) 0.00116 1.99537 58 C 4 dyz Ryd( 3d) 0.00071 2.02709 59 C 4 dx2y2 Ryd( 3d) 0.00171 2.17171 60 C 4 dz2 Ryd( 3d) 0.00190 2.17642 61 C 5 s Cor( 1s) 1.99999 -10.19501 62 C 5 s Val( 2s) 1.05271 -0.17983 63 C 5 s Ryd( 3s) 0.00065 1.45464 64 C 5 s Ryd( 4s) 0.00004 4.26845 65 C 5 px Val( 2p) 1.17937 -0.08384 66 C 5 px Ryd( 3p) 0.00311 0.75094 67 C 5 py Val( 2p) 1.03929 -0.05975 68 C 5 py Ryd( 3p) 0.00143 0.61209 69 C 5 pz Val( 2p) 1.21370 -0.08804 70 C 5 pz Ryd( 3p) 0.00207 0.74086 71 C 5 dxy Ryd( 3d) 0.00066 2.12991 72 C 5 dxz Ryd( 3d) 0.00050 1.97526 73 C 5 dyz Ryd( 3d) 0.00044 1.98162 74 C 5 dx2y2 Ryd( 3d) 0.00094 2.11938 75 C 5 dz2 Ryd( 3d) 0.00153 2.19312 76 C 6 s Cor( 1s) 1.99999 -10.19930 77 C 6 s Val( 2s) 1.04464 -0.17782 78 C 6 s Ryd( 3s) 0.00055 1.46152 79 C 6 s Ryd( 4s) 0.00004 4.26357 80 C 6 px Val( 2p) 1.05935 -0.06388 81 C 6 px Ryd( 3p) 0.00175 0.64753 82 C 6 py Val( 2p) 1.13628 -0.07576 83 C 6 py Ryd( 3p) 0.00295 0.71139 84 C 6 pz Val( 2p) 1.21637 -0.09022 85 C 6 pz Ryd( 3p) 0.00273 0.76705 86 C 6 dxy Ryd( 3d) 0.00083 2.08278 87 C 6 dxz Ryd( 3d) 0.00040 1.95173 88 C 6 dyz Ryd( 3d) 0.00057 2.00973 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.17592 90 C 6 dz2 Ryd( 3d) 0.00149 2.17907 91 H 7 s Val( 1s) 0.74785 0.10333 92 H 7 s Ryd( 2s) 0.00100 0.63976 93 H 8 s Val( 1s) 0.76777 0.08550 94 H 8 s Ryd( 2s) 0.00190 0.66305 95 H 9 s Val( 1s) 0.75803 0.09614 96 H 9 s Ryd( 2s) 0.00212 0.66260 97 H 10 s Val( 1s) 0.75276 0.09307 98 H 10 s Ryd( 2s) 0.00129 0.64451 99 H 11 s Val( 1s) 0.79820 0.06627 100 H 11 s Ryd( 2s) 0.00256 0.66303 101 H 12 s Val( 1s) 0.75912 0.10154 102 H 12 s Ryd( 2s) 0.00091 0.60817 103 H 13 s Val( 1s) 0.77392 0.08178 104 H 13 s Ryd( 2s) 0.00375 0.62506 105 Cl 14 s Cor( 1s) 2.00000 -101.45861 106 Cl 14 s Cor( 2s) 2.00000 -9.51268 107 Cl 14 s Val( 3s) 1.86288 -0.70959 108 Cl 14 s Ryd( 4s) 0.00291 0.58132 109 Cl 14 s Ryd( 5s) 0.00000 4.26395 110 Cl 14 px Cor( 2p) 1.99999 -7.20741 111 Cl 14 px Val( 3p) 1.30270 -0.25330 112 Cl 14 px Ryd( 4p) 0.00329 0.48759 113 Cl 14 py Cor( 2p) 2.00000 -7.19839 114 Cl 14 py Val( 3p) 1.96249 -0.29601 115 Cl 14 py Ryd( 4p) 0.00124 0.51717 116 Cl 14 pz Cor( 2p) 2.00000 -7.19893 117 Cl 14 pz Val( 3p) 1.92896 -0.29456 118 Cl 14 pz Ryd( 4p) 0.00157 0.50244 119 Cl 14 dxy Ryd( 3d) 0.00105 0.98245 120 Cl 14 dxz Ryd( 3d) 0.00177 1.03551 121 Cl 14 dyz Ryd( 3d) 0.00011 0.91169 122 Cl 14 dx2y2 Ryd( 3d) 0.00367 1.12472 123 Cl 14 dz2 Ryd( 3d) 0.00123 0.96544 124 H 15 s Val( 1s) 0.74719 0.10059 125 H 15 s Ryd( 2s) 0.00258 0.66792 126 H 16 s Val( 1s) 0.74395 0.10100 127 H 16 s Ryd( 2s) 0.00145 0.64666 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50758 1.99999 4.49328 0.01431 6.50758 C 2 0.10994 1.99999 3.86098 0.02909 5.89006 O 3 -0.58313 2.00000 6.56617 0.01697 8.58313 C 4 -0.11382 1.99999 4.09490 0.01893 6.11382 C 5 -0.49645 1.99999 4.48507 0.01138 6.49645 C 6 -0.46873 1.99999 4.45665 0.01208 6.46873 H 7 0.25115 0.00000 0.74785 0.00100 0.74885 H 8 0.23033 0.00000 0.76777 0.00190 0.76967 H 9 0.23984 0.00000 0.75803 0.00212 0.76016 H 10 0.24595 0.00000 0.75276 0.00129 0.75405 H 11 0.19924 0.00000 0.79820 0.00256 0.80076 H 12 0.23997 0.00000 0.75912 0.00091 0.76003 H 13 0.22233 0.00000 0.77392 0.00375 0.77767 Cl 14 -0.07386 9.99998 7.05703 0.01685 17.07386 H 15 0.25024 0.00000 0.74719 0.00258 0.74976 H 16 0.25460 0.00000 0.74395 0.00145 0.74540 ==================================================================== * Total * 0.00000 21.99995 41.86287 0.13718 64.00000 Natural Population --------------------------------------------------------- Core 21.99995 ( 99.9998% of 22) Valence 41.86287 ( 99.6735% of 42) Natural Minimal Basis 63.86282 ( 99.7857% of 64) Natural Rydberg Basis 0.13718 ( 0.2143% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 2 [core]2s( 1.02)2p( 2.84)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.62)2p( 4.94)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.03)2p( 3.06)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.05)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.80) H 12 1s( 0.76) H 13 1s( 0.77) Cl 14 [core]3s( 1.86)3p( 5.19)3d( 0.01)4p( 0.01) H 15 1s( 0.75) H 16 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 63.54921 0.45079 11 16 0 5 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99995 (100.000% of 22) Valence Lewis 41.54926 ( 98.927% of 42) ================== ============================= Total Lewis 63.54921 ( 99.296% of 64) ----------------------------------------------------- Valence non-Lewis 0.36842 ( 0.576% of 64) Rydberg non-Lewis 0.08237 ( 0.129% of 64) ================== ============================= Total non-Lewis 0.45079 ( 0.704% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Cl 14 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 3)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.95761) LP ( 1) O 3 s( 45.17%)p 1.21( 54.74%)d 0.00( 0.08%) 0.0000 0.6721 0.0068 -0.0025 -0.3401 0.0030 -0.4724 -0.0011 -0.4567 0.0009 -0.0177 -0.0128 -0.0173 0.0066 -0.0032 13. (1.92099) LP ( 2) O 3 s( 0.02%)p99.99( 99.87%)d 5.27( 0.11%) 0.0000 0.0126 -0.0069 0.0006 -0.2824 0.0021 -0.5427 0.0040 0.7902 -0.0040 -0.0146 0.0062 0.0080 0.0083 0.0267 14. (1.99576) LP ( 1)Cl 14 s( 84.47%)p 0.18( 15.52%)d 0.00( 0.01%) 0.0000 0.0000 0.9190 0.0113 0.0000 0.0000 -0.3685 0.0103 0.0000 0.0008 0.0004 0.0000 -0.1391 0.0020 -0.0003 -0.0041 -0.0001 -0.0070 0.0033 15. (1.97850) LP ( 2)Cl 14 s( 0.13%)p99.99( 99.85%)d 0.12( 0.02%) 0.0000 0.0000 0.0362 -0.0014 0.0003 0.0000 -0.2333 -0.0038 0.0000 -0.4612 -0.0077 0.0000 0.8550 0.0145 -0.0057 0.0095 -0.0007 -0.0029 0.0053 16. (1.95928) LP ( 3)Cl 14 s( 0.02%)p99.99( 99.95%)d 0.97( 0.02%) 0.0000 0.0000 0.0148 0.0041 -0.0001 0.0000 -0.1283 0.0007 0.0000 0.8870 0.0115 0.0000 0.4428 0.0065 0.0122 0.0056 0.0051 -0.0040 0.0026 17. (1.98944) BD ( 1) C 1- C 2 ( 49.47%) 0.7033* C 1 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.07%) 0.0000 0.5095 -0.0111 -0.0021 -0.3989 -0.0185 -0.7069 -0.0032 0.2836 0.0035 0.0152 -0.0059 -0.0130 -0.0118 -0.0087 ( 50.53%) 0.7108* C 2 s( 32.56%)p 2.07( 67.38%)d 0.00( 0.06%) 0.0000 0.5706 -0.0027 -0.0035 0.3384 -0.0164 0.6844 0.0143 -0.3005 -0.0033 0.0146 -0.0052 -0.0138 -0.0099 -0.0072 18. (1.97558) BD ( 1) C 1- C 6 ( 50.34%) 0.7095* C 1 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0000 0.5195 -0.0063 -0.0026 0.8342 0.0059 -0.0246 0.0253 0.1799 0.0007 -0.0052 0.0101 -0.0026 0.0172 -0.0102 ( 49.66%) 0.7047* C 6 s( 26.53%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5151 -0.0049 -0.0022 -0.8363 -0.0042 0.0419 0.0273 -0.1795 -0.0039 0.0006 0.0082 0.0004 0.0185 -0.0104 19. (1.98004) BD ( 1) C 1- H 15 ( 62.73%) 0.7920* C 1 s( 23.11%)p 3.32( 76.80%)d 0.00( 0.09%) 0.0000 0.4807 0.0089 0.0021 -0.1109 -0.0069 0.0609 0.0203 -0.8669 0.0094 0.0007 0.0070 0.0000 0.0004 0.0283 ( 37.27%) 0.6105* H 15 s(100.00%) 1.0000 0.0041 20. (1.97851) BD ( 1) C 1- H 16 ( 62.75%) 0.7921* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.08%) 0.0000 0.4888 0.0033 0.0018 -0.3623 0.0023 0.7031 -0.0005 0.3662 -0.0208 -0.0167 -0.0107 0.0180 -0.0101 -0.0056 ( 37.25%) 0.6103* H 16 s(100.00%) 1.0000 0.0020 21. (1.99094) BD ( 1) C 2- O 3 ( 33.18%) 0.5761* C 2 s( 22.04%)p 3.53( 77.75%)d 0.01( 0.21%) 0.0000 0.4684 -0.0325 0.0000 0.3569 -0.0129 -0.7218 -0.0495 -0.3550 -0.0225 -0.0262 -0.0126 0.0263 -0.0198 -0.0131 ( 66.82%) 0.8174* O 3 s( 28.46%)p 2.51( 71.37%)d 0.01( 0.17%) 0.0000 0.5334 -0.0101 0.0026 -0.3556 -0.0160 0.6881 0.0000 0.3369 -0.0036 -0.0124 -0.0042 0.0313 -0.0224 -0.0084 22. (1.98768) BD ( 1) C 2- H 13 ( 62.33%) 0.7895* C 2 s( 27.63%)p 2.62( 72.27%)d 0.00( 0.10%) 0.0000 0.5253 0.0182 0.0001 0.0101 -0.0194 -0.0711 -0.0063 0.8468 -0.0072 0.0012 -0.0001 -0.0032 0.0007 0.0320 ( 37.67%) 0.6138* H 13 s(100.00%) 0.9999 0.0112 23. (1.98581) BD ( 1) C 2-Cl 14 ( 43.88%) 0.6624* C 2 s( 17.80%)p 4.61( 81.98%)d 0.01( 0.23%) 0.0000 0.4218 -0.0001 0.0052 -0.8683 0.0201 -0.0320 -0.0189 -0.2529 0.0127 0.0034 0.0209 -0.0007 0.0381 -0.0193 ( 56.12%) 0.7491*Cl 14 s( 15.56%)p 5.40( 83.97%)d 0.03( 0.46%) 0.0000 0.0000 0.3916 -0.0478 0.0000 0.0000 0.8857 -0.0498 0.0000 0.0076 0.0035 0.0000 0.2292 -0.0125 0.0012 0.0282 0.0000 0.0554 -0.0278 24. (1.97924) BD ( 1) O 3- C 4 ( 67.90%) 0.8240* O 3 s( 26.31%)p 2.79( 73.52%)d 0.01( 0.16%) 0.0000 0.5129 -0.0072 0.0020 0.8221 0.0060 -0.0837 -0.0155 0.2281 -0.0062 0.0096 0.0255 0.0081 0.0265 -0.0117 ( 32.10%) 0.5666* C 4 s( 19.41%)p 4.14( 80.37%)d 0.01( 0.22%) 0.0000 0.4398 -0.0263 0.0006 -0.8591 -0.0398 0.1177 -0.0342 -0.2201 -0.0240 -0.0116 0.0179 -0.0027 0.0359 -0.0201 25. (1.99026) BD ( 1) C 4- C 5 ( 49.46%) 0.7033* C 4 s( 29.85%)p 2.35( 70.09%)d 0.00( 0.06%) 0.0000 0.5463 -0.0014 -0.0031 0.4412 0.0233 0.6513 -0.0117 -0.2851 -0.0112 0.0171 -0.0081 -0.0102 -0.0094 -0.0077 ( 50.54%) 0.7109* C 5 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.06%) 0.0000 0.5119 -0.0086 -0.0019 -0.4603 0.0071 -0.6673 -0.0186 0.2825 -0.0007 0.0174 -0.0091 -0.0106 -0.0043 -0.0080 26. (1.98886) BD ( 1) C 4- H 11 ( 60.73%) 0.7793* C 4 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) 0.0000 0.5015 0.0177 0.0012 0.0273 0.0053 -0.0627 -0.0273 0.8612 -0.0085 -0.0002 0.0031 -0.0024 -0.0015 0.0317 ( 39.27%) 0.6267* H 11 s(100.00%) 1.0000 0.0067 27. (1.98350) BD ( 1) C 4- H 12 ( 62.13%) 0.7882* C 4 s( 25.53%)p 2.91( 74.38%)d 0.00( 0.10%) 0.0000 0.5052 -0.0035 0.0015 0.2471 -0.0202 -0.7454 0.0097 -0.3554 0.0147 -0.0121 -0.0071 0.0191 -0.0193 -0.0059 ( 37.87%) 0.6154* H 12 s(100.00%) 1.0000 0.0021 28. (1.98448) BD ( 1) C 5- C 6 ( 50.01%) 0.7072* C 5 s( 27.05%)p 2.70( 72.90%)d 0.00( 0.05%) 0.0000 0.5200 -0.0059 -0.0025 -0.3206 0.0201 0.7390 0.0149 0.2820 0.0007 -0.0136 -0.0070 0.0118 -0.0091 -0.0075 ( 49.99%) 0.7070* C 6 s( 26.95%)p 2.71( 73.00%)d 0.00( 0.05%) 0.0000 0.5190 -0.0067 -0.0024 0.3443 0.0257 -0.7277 0.0051 -0.2850 -0.0064 -0.0115 -0.0042 0.0117 -0.0127 -0.0081 29. (1.98120) BD ( 1) C 5- H 9 ( 62.20%) 0.7886* C 5 s( 23.10%)p 3.33( 76.81%)d 0.00( 0.09%) 0.0000 0.4805 0.0086 0.0021 0.0012 0.0186 -0.0034 -0.0020 -0.8762 0.0067 0.0003 0.0018 0.0009 0.0001 0.0292 ( 37.80%) 0.6149* H 9 s(100.00%) 1.0000 0.0035 30. (1.97728) BD ( 1) C 5- H 10 ( 62.27%) 0.7891* C 5 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 0.4860 0.0032 0.0018 0.8270 -0.0049 -0.0849 0.0023 0.2674 -0.0176 -0.0057 0.0159 -0.0024 0.0214 -0.0099 ( 37.73%) 0.6142* H 10 s(100.00%) 1.0000 0.0018 31. (1.98133) BD ( 1) C 6- H 7 ( 62.58%) 0.7911* C 6 s( 23.78%)p 3.20( 76.13%)d 0.00( 0.08%) 0.0000 0.4877 0.0001 0.0017 0.4107 -0.0018 0.6816 -0.0063 -0.3574 0.0175 0.0180 -0.0095 -0.0163 -0.0099 -0.0069 ( 37.42%) 0.6117* H 7 s(100.00%) 1.0000 0.0015 32. (1.98297) BD ( 1) C 6- H 8 ( 61.75%) 0.7858* C 6 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 0.4761 0.0089 0.0021 0.1092 0.0125 0.0506 0.0194 0.8702 -0.0066 0.0002 0.0054 0.0017 0.0003 0.0294 ( 38.25%) 0.6185* H 8 s(100.00%) 1.0000 0.0033 ---------------- non-Lewis ---------------------------------------------------- 33. (0.03717) BD*( 1) C 1- C 2 ( 50.53%) 0.7108* C 1 s( 25.98%)p 2.85( 73.96%)d 0.00( 0.07%) 0.0000 -0.5095 0.0111 0.0021 0.3989 0.0185 0.7069 0.0032 -0.2836 -0.0035 -0.0152 0.0059 0.0130 0.0118 0.0087 ( 49.47%) -0.7033* C 2 s( 32.56%)p 2.07( 67.38%)d 0.00( 0.06%) 0.0000 -0.5706 0.0027 0.0035 -0.3384 0.0164 -0.6844 -0.0143 0.3005 0.0033 -0.0146 0.0052 0.0138 0.0099 0.0072 34. (0.01648) BD*( 1) C 1- C 6 ( 49.66%) 0.7047* C 1 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0000 0.5195 -0.0063 -0.0026 0.8342 0.0059 -0.0246 0.0253 0.1799 0.0007 -0.0052 0.0101 -0.0026 0.0172 -0.0102 ( 50.34%) -0.7095* C 6 s( 26.53%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5151 -0.0049 -0.0022 -0.8363 -0.0042 0.0419 0.0273 -0.1795 -0.0039 0.0006 0.0082 0.0004 0.0185 -0.0104 35. (0.01470) BD*( 1) C 1- H 15 ( 37.27%) 0.6105* C 1 s( 23.11%)p 3.32( 76.80%)d 0.00( 0.09%) 0.0000 -0.4807 -0.0089 -0.0021 0.1109 0.0069 -0.0609 -0.0203 0.8669 -0.0094 -0.0007 -0.0070 0.0000 -0.0004 -0.0283 ( 62.73%) -0.7920* H 15 s(100.00%) -1.0000 -0.0041 36. (0.01101) BD*( 1) C 1- H 16 ( 37.25%) 0.6103* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.08%) 0.0000 -0.4888 -0.0033 -0.0018 0.3623 -0.0023 -0.7031 0.0005 -0.3662 0.0208 0.0167 0.0107 -0.0180 0.0101 0.0056 ( 62.75%) -0.7921* H 16 s(100.00%) -1.0000 -0.0020 37. (0.04622) BD*( 1) C 2- O 3 ( 66.82%) 0.8174* C 2 s( 22.04%)p 3.53( 77.75%)d 0.01( 0.21%) 0.0000 0.4684 -0.0325 0.0000 0.3569 -0.0129 -0.7218 -0.0495 -0.3550 -0.0225 -0.0262 -0.0126 0.0263 -0.0198 -0.0131 ( 33.18%) -0.5761* O 3 s( 28.46%)p 2.51( 71.37%)d 0.01( 0.17%) 0.0000 0.5334 -0.0101 0.0026 -0.3556 -0.0160 0.6881 0.0000 0.3369 -0.0036 -0.0124 -0.0042 0.0313 -0.0224 -0.0084 38. (0.04025) BD*( 1) C 2- H 13 ( 37.67%) 0.6138* C 2 s( 27.63%)p 2.62( 72.27%)d 0.00( 0.10%) 0.0000 -0.5253 -0.0182 -0.0001 -0.0101 0.0194 0.0711 0.0063 -0.8468 0.0072 -0.0012 0.0001 0.0032 -0.0007 -0.0320 ( 62.33%) -0.7895* H 13 s(100.00%) -0.9999 -0.0112 39. (0.04949) BD*( 1) C 2-Cl 14 ( 56.12%) 0.7491* C 2 s( 17.80%)p 4.61( 81.98%)d 0.01( 0.23%) 0.0000 0.4218 -0.0001 0.0052 -0.8683 0.0201 -0.0320 -0.0189 -0.2529 0.0127 0.0034 0.0209 -0.0007 0.0381 -0.0193 ( 43.88%) -0.6624*Cl 14 s( 15.56%)p 5.40( 83.97%)d 0.03( 0.46%) 0.0000 0.0000 0.3916 -0.0478 0.0000 0.0000 0.8857 -0.0498 0.0000 0.0076 0.0035 0.0000 0.2292 -0.0125 0.0012 0.0282 0.0000 0.0554 -0.0278 40. (0.02352) BD*( 1) O 3- C 4 ( 32.10%) 0.5666* O 3 s( 26.31%)p 2.79( 73.52%)d 0.01( 0.16%) 0.0000 -0.5129 0.0072 -0.0020 -0.8221 -0.0060 0.0837 0.0155 -0.2281 0.0062 -0.0096 -0.0255 -0.0081 -0.0265 0.0117 ( 67.90%) -0.8240* C 4 s( 19.41%)p 4.14( 80.37%)d 0.01( 0.22%) 0.0000 -0.4398 0.0263 -0.0006 0.8591 0.0398 -0.1177 0.0342 0.2201 0.0240 0.0116 -0.0179 0.0027 -0.0359 0.0201 41. (0.02392) BD*( 1) C 4- C 5 ( 50.54%) 0.7109* C 4 s( 29.85%)p 2.35( 70.09%)d 0.00( 0.06%) 0.0000 0.5463 -0.0014 -0.0031 0.4412 0.0233 0.6513 -0.0117 -0.2851 -0.0112 0.0171 -0.0081 -0.0102 -0.0094 -0.0077 ( 49.46%) -0.7033* C 5 s( 26.21%)p 2.81( 73.73%)d 0.00( 0.06%) 0.0000 0.5119 -0.0086 -0.0019 -0.4603 0.0071 -0.6673 -0.0186 0.2825 -0.0007 0.0174 -0.0091 -0.0106 -0.0043 -0.0080 42. (0.02823) BD*( 1) C 4- H 11 ( 39.27%) 0.6267* C 4 s( 25.19%)p 2.97( 74.71%)d 0.00( 0.10%) 0.0000 -0.5015 -0.0177 -0.0012 -0.0273 -0.0053 0.0627 0.0273 -0.8612 0.0085 0.0002 -0.0031 0.0024 0.0015 -0.0317 ( 60.73%) -0.7793* H 11 s(100.00%) -1.0000 -0.0067 43. (0.01285) BD*( 1) C 4- H 12 ( 37.87%) 0.6154* C 4 s( 25.53%)p 2.91( 74.38%)d 0.00( 0.10%) 0.0000 -0.5052 0.0035 -0.0015 -0.2471 0.0202 0.7454 -0.0097 0.3554 -0.0147 0.0121 0.0071 -0.0191 0.0193 0.0059 ( 62.13%) -0.7882* H 12 s(100.00%) -1.0000 -0.0021 44. (0.01400) BD*( 1) C 5- C 6 ( 49.99%) 0.7070* C 5 s( 27.05%)p 2.70( 72.90%)d 0.00( 0.05%) 0.0000 0.5200 -0.0059 -0.0025 -0.3206 0.0201 0.7390 0.0149 0.2820 0.0007 -0.0136 -0.0070 0.0118 -0.0091 -0.0075 ( 50.01%) -0.7072* C 6 s( 26.95%)p 2.71( 73.00%)d 0.00( 0.05%) 0.0000 0.5190 -0.0067 -0.0024 0.3443 0.0257 -0.7277 0.0051 -0.2850 -0.0064 -0.0115 -0.0042 0.0117 -0.0127 -0.0081 45. (0.01454) BD*( 1) C 5- H 9 ( 37.80%) 0.6149* C 5 s( 23.10%)p 3.33( 76.81%)d 0.00( 0.09%) 0.0000 -0.4805 -0.0086 -0.0021 -0.0012 -0.0186 0.0034 0.0020 0.8762 -0.0067 -0.0003 -0.0018 -0.0009 -0.0001 -0.0292 ( 62.20%) -0.7886* H 9 s(100.00%) -1.0000 -0.0035 46. (0.01085) BD*( 1) C 5- H 10 ( 37.73%) 0.6142* C 5 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4860 -0.0032 -0.0018 -0.8270 0.0049 0.0849 -0.0023 -0.2674 0.0176 0.0057 -0.0159 0.0024 -0.0214 0.0099 ( 62.27%) -0.7891* H 10 s(100.00%) -1.0000 -0.0018 47. (0.01027) BD*( 1) C 6- H 7 ( 37.42%) 0.6117* C 6 s( 23.78%)p 3.20( 76.13%)d 0.00( 0.08%) 0.0000 -0.4877 -0.0001 -0.0017 -0.4107 0.0018 -0.6816 0.0063 0.3574 -0.0175 -0.0180 0.0095 0.0163 0.0099 0.0069 ( 62.58%) -0.7911* H 7 s(100.00%) -1.0000 -0.0015 48. (0.01492) BD*( 1) C 6- H 8 ( 38.25%) 0.6185* C 6 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 -0.4761 -0.0089 -0.0021 -0.1092 -0.0125 -0.0506 -0.0194 -0.8702 0.0066 -0.0002 -0.0054 -0.0017 -0.0003 -0.0294 ( 61.75%) -0.7858* H 8 s(100.00%) -1.0000 -0.0033 49. (0.00390) RY ( 1) C 1 s( 2.71%)p33.97( 92.08%)d 1.92( 5.21%) 0.0000 -0.0131 0.1639 0.0090 -0.0115 -0.3718 0.0156 0.6086 0.0276 0.6411 0.1018 0.0941 -0.0573 0.0240 0.1703 50. (0.00270) RY ( 2) C 1 s( 3.61%)p26.17( 94.50%)d 0.52( 1.89%) 0.0000 0.0071 0.1896 -0.0115 -0.0142 0.9044 -0.0078 0.1085 0.0094 0.3391 -0.0003 -0.0019 -0.0958 -0.0109 0.0977 51. (0.00091) RY ( 3) C 1 s( 1.26%)p58.95( 74.00%)d19.71( 24.75%) 0.0000 -0.0128 0.1106 -0.0124 -0.0081 0.1181 -0.0043 0.6534 -0.0056 -0.5468 0.3488 -0.2778 -0.0701 0.0283 -0.2072 52. (0.00073) RY ( 4) C 1 s( 81.36%)p 0.07( 5.46%)d 0.16( 13.18%) 0.0000 0.0029 0.8986 -0.0780 0.0134 -0.1334 -0.0127 -0.1353 0.0040 -0.1346 -0.2131 -0.0313 -0.0656 -0.2849 0.0028 53. (0.00018) RY ( 5) C 1 s( 11.54%)p 0.65( 7.45%)d 7.02( 81.01%) 0.0000 0.0091 0.2645 -0.2129 -0.0103 -0.0265 0.0163 -0.2656 0.0011 0.0539 0.5886 0.3414 -0.0897 0.5455 -0.2039 54. (0.00015) RY ( 6) C 1 s( 1.00%)p 0.55( 0.55%)d98.94( 98.46%) 0.0000 -0.0009 0.0792 -0.0607 -0.0149 -0.0366 -0.0095 0.0539 -0.0027 0.0300 -0.5260 -0.3976 -0.1664 0.7181 -0.0812 55. (0.00011) RY ( 7) C 1 s( 0.88%)p 7.53( 6.62%)d99.99( 92.50%) 0.0000 0.0052 -0.0524 0.0776 0.0157 -0.0884 0.0211 -0.2383 0.0083 0.0297 0.3242 -0.4434 -0.6532 -0.0851 0.4351 56. (0.00005) RY ( 8) C 1 s( 4.85%)p 3.55( 17.24%)d16.05( 77.91%) 57. (0.00001) RY ( 9) C 1 s( 5.94%)p 0.25( 1.47%)d15.60( 92.59%) 58. (0.00000) RY (10) C 1 s( 86.89%)p 0.01( 0.88%)d 0.14( 12.22%) 59. (0.00858) RY ( 1) C 2 s( 2.58%)p33.81( 87.23%)d 3.95( 10.19%) 0.0000 0.0284 0.1569 0.0197 0.0059 -0.0053 -0.0565 0.8642 -0.0180 0.3492 0.2750 0.1167 0.0026 -0.1082 0.0311 60. (0.00434) RY ( 2) C 2 s( 0.25%)p99.99( 85.24%)d58.42( 14.51%) 0.0000 0.0164 -0.0129 0.0453 0.0434 0.8971 -0.0009 -0.0146 0.0207 0.2122 -0.0468 -0.0375 -0.0150 0.2879 -0.2417 61. (0.00358) RY ( 3) C 2 s( 1.03%)p79.90( 82.24%)d16.25( 16.73%) 0.0000 -0.0027 0.0941 0.0379 0.0235 -0.1990 0.0060 -0.3229 -0.0054 0.8234 -0.1799 0.2940 0.0762 0.1357 0.1557 62. (0.00214) RY ( 4) C 2 s( 27.96%)p 0.08( 2.28%)d 2.49( 69.76%) 0.0000 0.0039 0.5287 -0.0068 0.0031 0.1061 -0.0019 -0.0161 -0.0348 -0.1003 0.0542 -0.3433 0.3515 0.2694 0.6170 63. (0.00129) RY ( 5) C 2 s( 19.51%)p 0.29( 5.58%)d 3.84( 74.91%) 0.0000 0.0058 0.4416 -0.0082 -0.0235 0.2239 0.0104 -0.0677 -0.0043 0.0194 -0.3724 0.0307 0.0241 -0.7793 -0.0395 64. (0.00076) RY ( 6) C 2 s( 19.02%)p 0.20( 3.89%)d 4.05( 77.09%) 0.0000 0.0032 0.4336 -0.0470 0.0221 -0.0433 -0.0276 0.0614 -0.0212 -0.1776 -0.2170 0.2807 -0.7373 0.3116 0.0659 65. (0.00055) RY ( 7) C 2 s( 0.53%)p26.51( 13.92%)d99.99( 85.55%) 0.0000 0.0014 0.0724 -0.0028 -0.0074 -0.2525 0.0085 0.2602 0.0112 0.0868 -0.6264 -0.4765 0.1323 0.2530 -0.3931 66. (0.00024) RY ( 8) C 2 s( 32.08%)p 0.18( 5.92%)d 1.93( 62.00%) 0.0000 -0.0050 0.5264 -0.2091 0.0169 -0.1446 -0.0069 -0.1911 0.0088 -0.0373 0.4213 0.1143 0.2395 0.1148 -0.5991 67. (0.00007) RY ( 9) C 2 s( 18.37%)p 0.56( 10.23%)d 3.89( 71.40%) 68. (0.00000) RY (10) C 2 s( 78.65%)p 0.05( 4.09%)d 0.22( 17.26%) 69. (0.00335) RY ( 1) O 3 s( 6.71%)p13.54( 90.81%)d 0.37( 2.48%) 0.0000 0.0024 0.2572 0.0302 0.0004 -0.1281 0.0014 -0.4210 0.0044 0.8452 -0.0150 0.0390 0.0270 -0.0167 0.1486 70. (0.00254) RY ( 2) O 3 s( 31.55%)p 1.96( 61.72%)d 0.21( 6.74%) 0.0000 0.0141 0.5569 0.0716 0.0030 0.5504 0.0072 0.5359 0.0095 0.1641 0.2087 0.0282 0.0213 -0.1296 0.0760 71. (0.00087) RY ( 3) O 3 s( 50.26%)p 0.84( 42.31%)d 0.15( 7.44%) 0.0000 -0.0042 0.7045 -0.0793 0.0044 -0.1533 -0.0071 -0.4456 0.0067 -0.4482 -0.0567 -0.0990 0.0995 -0.2157 -0.0701 72. (0.00057) RY ( 4) O 3 s( 7.22%)p10.39( 75.02%)d 2.46( 17.76%) 0.0000 0.0057 0.2686 -0.0077 -0.0026 -0.7478 0.0003 0.4366 0.0012 0.0170 0.2351 0.2156 -0.1356 0.2344 0.0500 73. (0.00009) RY ( 5) O 3 s( 2.94%)p 1.26( 3.70%)d31.79( 93.36%) 74. (0.00005) RY ( 6) O 3 s( 17.75%)p 0.15( 2.75%)d 4.48( 79.50%) 75. (0.00004) RY ( 7) O 3 s( 4.58%)p 0.48( 2.18%)d20.36( 93.24%) 76. (0.00002) RY ( 8) O 3 s( 25.06%)p 0.18( 4.41%)d 2.81( 70.53%) 77. (0.00000) RY ( 9) O 3 s( 1.55%)p10.37( 16.10%)d53.01( 82.35%) 78. (0.00001) RY (10) O 3 s( 52.42%)p 0.03( 1.50%)d 0.88( 46.08%) 79. (0.00353) RY ( 1) C 4 s( 0.47%)p99.99( 93.22%)d13.55( 6.31%) 0.0000 0.0318 -0.0259 0.0545 -0.0463 0.3719 0.0161 0.6128 0.0145 0.6448 0.0886 -0.0493 0.1384 -0.0828 -0.1638 80. (0.00309) RY ( 2) C 4 s( 7.19%)p 9.75( 70.11%)d 3.15( 22.69%) 0.0000 0.0028 0.2674 0.0212 -0.0239 0.7708 -0.0385 -0.1704 -0.0241 -0.2745 0.4114 0.0300 -0.0405 0.2263 0.0627 81. (0.00156) RY ( 3) C 4 s( 20.68%)p 0.22( 4.56%)d 3.61( 74.75%) 0.0000 0.0037 0.4535 0.0336 -0.0125 0.0541 0.0099 -0.0312 -0.0284 0.2017 -0.2693 0.6531 -0.1197 -0.2397 0.4203 82. (0.00081) RY ( 4) C 4 s( 2.47%)p22.78( 56.32%)d16.67( 41.21%) 0.0000 0.0113 0.1508 -0.0431 -0.0371 0.0426 0.0039 0.5382 -0.0052 -0.5199 -0.0560 -0.3004 -0.1383 -0.4958 0.2318 83. (0.00038) RY ( 5) C 4 s( 24.00%)p 0.39( 9.28%)d 2.78( 66.72%) 0.0000 0.0000 0.4836 -0.0781 -0.0097 0.1673 0.0044 -0.2075 -0.0060 0.1469 -0.5996 -0.4982 -0.0887 0.0858 -0.2103 84. (0.00023) RY ( 6) C 4 s( 31.90%)p 0.20( 6.50%)d 1.93( 61.60%) 0.0000 -0.0019 0.4962 -0.2697 -0.0057 -0.2472 0.0030 -0.0286 0.0127 -0.0536 0.3622 0.1595 0.2054 -0.2868 -0.5788 85. (0.00013) RY ( 7) C 4 s( 3.04%)p 9.54( 28.99%)d22.36( 67.97%) 0.0000 -0.0047 0.1344 0.1110 -0.0298 -0.1463 0.0047 -0.3469 -0.0196 0.3832 0.4416 -0.4401 -0.0259 -0.3370 0.4204 86. (0.00003) RY ( 8) C 4 s( 17.98%)p 1.56( 28.11%)d 3.00( 53.91%) 87. (0.00001) RY ( 9) C 4 s( 76.85%)p 0.01( 0.70%)d 0.29( 22.44%) 88. (0.00000) RY (10) C 4 s( 15.44%)p 0.17( 2.65%)d 5.31( 81.91%) 89. (0.00334) RY ( 1) C 5 s( 3.53%)p25.41( 89.75%)d 1.90( 6.72%) 0.0000 -0.0119 0.1875 0.0056 0.0218 0.7429 -0.0078 -0.0716 0.0231 0.5826 0.0592 -0.0471 0.0381 -0.1043 0.2216 90. (0.00127) RY ( 2) C 5 s( 1.83%)p43.49( 79.61%)d10.14( 18.56%) 0.0000 0.0141 0.1333 -0.0187 -0.0054 -0.5484 -0.0023 0.2988 0.0107 0.6371 -0.0615 -0.1171 -0.0321 0.2942 0.2837 91. (0.00089) RY ( 3) C 5 s( 0.37%)p99.99( 86.57%)d35.55( 13.06%) 0.0000 -0.0024 0.0606 0.0006 0.0002 0.1893 -0.0172 0.8966 -0.0019 -0.1603 0.0929 -0.0209 -0.2766 -0.2053 -0.0535 92. (0.00036) RY ( 4) C 5 s( 85.66%)p 0.04( 3.66%)d 0.12( 10.68%) 0.0000 0.0000 0.9101 -0.1685 -0.0146 0.0034 0.0011 -0.0783 0.0002 -0.1739 -0.1286 -0.0290 -0.0947 0.1919 -0.2090 93. (0.00017) RY ( 5) C 5 s( 5.73%)p 0.91( 5.23%)d15.54( 89.04%) 0.0000 0.0072 0.1979 -0.1345 0.0122 -0.2042 0.0004 0.0650 -0.0020 0.0790 0.5756 -0.0440 0.6024 -0.4207 -0.1316 94. (0.00013) RY ( 6) C 5 s( 1.54%)p 4.81( 7.41%)d59.15( 91.05%) 0.0000 -0.0067 -0.0806 0.0941 -0.0188 0.2068 0.0028 0.1652 -0.0042 -0.0605 0.3847 0.3152 0.2633 0.7583 -0.1371 95. (0.00008) RY ( 7) C 5 s( 0.30%)p22.88( 6.97%)d99.99( 92.73%) 96. (0.00003) RY ( 8) C 5 s( 15.27%)p 1.01( 15.43%)d 4.54( 69.31%) 97. (0.00001) RY ( 9) C 5 s( 1.77%)p 1.94( 3.44%)d53.55( 94.79%) 98. (0.00000) RY (10) C 5 s( 84.03%)p 0.03( 2.19%)d 0.16( 13.78%) 99. (0.00383) RY ( 1) C 6 s( 2.43%)p36.82( 89.56%)d 3.29( 8.01%) 0.0000 -0.0167 0.1550 -0.0057 0.0156 0.2800 0.0240 0.5642 -0.0249 -0.7052 -0.1466 0.0756 0.1033 0.0761 0.1910 100. (0.00129) RY ( 2) C 6 s( 1.81%)p40.40( 72.97%)d13.97( 25.23%) 0.0000 0.0166 0.1332 -0.0073 -0.0086 -0.3434 -0.0084 -0.5477 -0.0051 -0.5582 0.3863 0.1155 0.0408 -0.1624 0.2483 101. (0.00068) RY ( 3) C 6 s( 0.17%)p99.99( 88.89%)d62.92( 10.94%) 0.0000 0.0016 0.0409 -0.0079 0.0144 -0.8016 -0.0119 0.4915 -0.0011 0.0663 0.0412 -0.2415 0.1668 -0.1439 0.0290 102. (0.00033) RY ( 4) C 6 s( 85.63%)p 0.03( 2.51%)d 0.14( 11.85%) 0.0000 -0.0004 0.9141 -0.1442 -0.0022 0.0695 -0.0068 0.0237 0.0014 0.1404 0.1528 0.0379 0.0295 -0.0202 -0.3041 103. (0.00018) RY ( 5) C 6 s( 0.00%)p 1.00( 1.97%)d49.77( 98.03%) 0.0000 0.0005 0.0058 0.0004 0.0040 0.1103 -0.0017 -0.0864 -0.0011 -0.0061 0.3043 -0.6067 0.3501 0.6217 0.1029 104. (0.00008) RY ( 6) C 6 s( 0.69%)p12.16( 8.33%)d99.99( 90.98%) 105. (0.00005) RY ( 7) C 6 s( 18.46%)p 1.04( 19.22%)d 3.38( 62.32%) 106. (0.00002) RY ( 8) C 6 s( 13.35%)p 0.73( 9.78%)d 5.76( 76.87%) 107. (0.00000) RY ( 9) C 6 s( 54.75%)p 0.02( 1.22%)d 0.80( 44.03%) 108. (0.00000) RY (10) C 6 s( 22.77%)p 0.25( 5.76%)d 3.14( 71.46%) 109. (0.00100) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 110. (0.00191) RY ( 1) H 8 s(100.00%) -0.0033 1.0000 111. (0.00213) RY ( 1) H 9 s(100.00%) -0.0035 1.0000 112. (0.00129) RY ( 1) H 10 s(100.00%) -0.0018 1.0000 113. (0.00260) RY ( 1) H 11 s(100.00%) -0.0067 1.0000 114. (0.00092) RY ( 1) H 12 s(100.00%) -0.0021 1.0000 115. (0.00385) RY ( 1) H 13 s(100.00%) -0.0112 0.9999 116. (0.00205) RY ( 1)Cl 14 s( 0.84%)p60.96( 51.16%)d57.19( 48.00%) 0.0000 0.0000 0.0028 0.0915 -0.0028 0.0000 0.0132 0.2520 0.0000 -0.0019 0.4003 0.0000 0.0063 -0.5364 -0.3869 0.4382 -0.0648 -0.1445 0.3363 117. (0.00128) RY ( 2)Cl 14 s( 0.52%)p99.99( 58.18%)d79.34( 41.30%) 0.0000 0.0000 0.0024 0.0703 -0.0159 0.0000 0.0135 0.0000 0.0000 -0.0007 0.6098 0.0000 0.0025 0.4580 -0.5002 -0.3623 -0.1134 0.0102 -0.1362 118. (0.00070) RY ( 3)Cl 14 s( 15.66%)p 3.91( 61.29%)d 1.47( 23.06%) 0.0000 0.0000 0.0200 0.3949 -0.0152 0.0000 0.0860 0.7321 0.0000 -0.0037 -0.1454 0.0000 0.0207 0.2189 0.1669 -0.2167 0.0451 -0.3369 0.2005 119. (0.00011) RY ( 4)Cl 14 s( 6.85%)p 4.47( 30.65%)d 9.12( 62.50%) 0.0000 0.0000 0.0023 0.2602 0.0280 0.0000 0.0081 -0.0384 0.0000 0.0119 -0.4659 0.0000 0.0102 -0.2960 -0.6118 -0.2485 0.3086 -0.0499 -0.3020 120. (0.00005) RY ( 5)Cl 14 s( 0.03%)p15.32( 0.43%)d99.99( 99.54%) 121. (0.00003) RY ( 6)Cl 14 s( 2.36%)p 7.87( 18.58%)d33.50( 79.06%) 122. (0.00002) RY ( 7)Cl 14 s( 3.17%)p 3.82( 12.12%)d26.68( 84.71%) 123. (0.00001) RY ( 8)Cl 14 s( 67.24%)p 0.31( 20.87%)d 0.18( 11.90%) 124. (0.00000) RY ( 9)Cl 14 s( 9.90%)p 4.46( 44.14%)d 4.64( 45.96%) 125. (0.00000) RY (10)Cl 14 s( 93.24%)p 0.04( 3.29%)d 0.04( 3.46%) 126. (0.00259) RY ( 1) H 15 s(100.00%) -0.0041 1.0000 127. (0.00146) RY ( 1) H 16 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 3 -- -- 128.1 234.0 -- -- -- -- 13. LP ( 2) O 3 -- -- 142.0 62.5 -- -- -- -- 15. LP ( 2)Cl 14 -- -- 30.3 245.7 -- -- -- -- 16. LP ( 3)Cl 14 -- -- 63.2 96.3 -- -- -- -- 17. BD ( 1) C 1- C 2 70.8 242.0 70.6 240.4 1.5 111.1 64.7 3.2 18. BD ( 1) C 1- C 6 77.9 357.5 77.4 358.8 1.3 102.4 176.2 1.3 21. BD ( 1) C 2- O 3 113.3 296.4 -- -- -- 66.6 117.8 1.3 22. BD ( 1) C 2- H 13 2.9 292.1 4.2 275.7 1.6 -- -- -- 23. BD ( 1) C 2-Cl 14 104.2 180.6 105.4 182.3 2.1 -- -- -- 26. BD ( 1) C 4- H 11 6.2 312.2 5.3 299.5 1.6 -- -- -- 28. BD ( 1) C 5- C 6 70.7 114.5 70.5 112.6 1.7 109.8 296.1 1.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 3 33. BD*( 1) C 1- C 2 1.00 0.86 0.026 12. LP ( 1) O 3 38. BD*( 1) C 2- H 13 1.25 0.93 0.031 12. LP ( 1) O 3 39. BD*( 1) C 2-Cl 14 3.15 0.60 0.039 12. LP ( 1) O 3 41. BD*( 1) C 4- C 5 1.05 0.87 0.027 12. LP ( 1) O 3 42. BD*( 1) C 4- H 11 1.15 0.92 0.029 12. LP ( 1) O 3 43. BD*( 1) C 4- H 12 1.69 0.96 0.036 12. LP ( 1) O 3 59. RY ( 1) C 2 2.84 1.27 0.054 12. LP ( 1) O 3 80. RY ( 2) C 4 1.24 1.60 0.040 13. LP ( 2) O 3 33. BD*( 1) C 1- C 2 6.97 0.66 0.060 13. LP ( 2) O 3 36. BD*( 1) C 1- H 16 0.61 0.75 0.019 13. LP ( 2) O 3 38. BD*( 1) C 2- H 13 6.47 0.73 0.062 13. LP ( 2) O 3 41. BD*( 1) C 4- C 5 5.82 0.67 0.056 13. LP ( 2) O 3 42. BD*( 1) C 4- H 11 5.50 0.72 0.056 13. LP ( 2) O 3 46. BD*( 1) C 5- H 10 0.59 0.74 0.019 13. LP ( 2) O 3 62. RY ( 4) C 2 1.12 2.14 0.044 13. LP ( 2) O 3 81. RY ( 3) C 4 0.95 2.13 0.040 14. LP ( 1)Cl 14 60. RY ( 2) C 2 1.29 1.76 0.042 15. LP ( 2)Cl 14 33. BD*( 1) C 1- C 2 2.53 0.66 0.037 15. LP ( 2)Cl 14 34. BD*( 1) C 1- C 6 0.69 0.67 0.019 15. LP ( 2)Cl 14 38. BD*( 1) C 2- H 13 2.66 0.74 0.040 15. LP ( 2)Cl 14 61. RY ( 3) C 2 1.05 1.17 0.031 16. LP ( 3)Cl 14 33. BD*( 1) C 1- C 2 0.90 0.66 0.022 16. LP ( 3)Cl 14 37. BD*( 1) C 2- O 3 7.42 0.60 0.059 16. LP ( 3)Cl 14 59. RY ( 1) C 2 0.97 1.08 0.029 17. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 16 0.52 1.01 0.021 17. BD ( 1) C 1- C 2 47. BD*( 1) C 6- H 7 1.46 1.02 0.034 17. BD ( 1) C 1- C 2 69. RY ( 1) O 3 0.77 1.70 0.032 17. BD ( 1) C 1- C 2 99. RY ( 1) C 6 0.99 1.64 0.036 17. BD ( 1) C 1- C 2 116. RY ( 1)Cl 14 0.50 1.23 0.022 18. BD ( 1) C 1- C 6 39. BD*( 1) C 2-Cl 14 3.69 0.63 0.043 18. BD ( 1) C 1- C 6 46. BD*( 1) C 5- H 10 1.66 0.97 0.036 18. BD ( 1) C 1- C 6 60. RY ( 2) C 2 0.63 1.60 0.028 18. BD ( 1) C 1- C 6 89. RY ( 1) C 5 1.00 1.58 0.035 19. BD ( 1) C 1- H 15 37. BD*( 1) C 2- O 3 0.50 0.77 0.018 19. BD ( 1) C 1- H 15 38. BD*( 1) C 2- H 13 2.64 0.91 0.044 19. BD ( 1) C 1- H 15 48. BD*( 1) C 6- H 8 2.40 0.91 0.042 20. BD ( 1) C 1- H 16 37. BD*( 1) C 2- O 3 4.24 0.78 0.051 20. BD ( 1) C 1- H 16 44. BD*( 1) C 5- C 6 2.70 0.85 0.043 21. BD ( 1) C 2- O 3 36. BD*( 1) C 1- H 16 1.08 1.20 0.032 21. BD ( 1) C 2- O 3 43. BD*( 1) C 4- H 12 0.95 1.21 0.030 21. BD ( 1) C 2- O 3 79. RY ( 1) C 4 1.58 1.67 0.046 22. BD ( 1) C 2- H 13 35. BD*( 1) C 1- H 15 2.30 0.96 0.042 22. BD ( 1) C 2- H 13 49. RY ( 1) C 1 0.52 1.56 0.026 22. BD ( 1) C 2- H 13 69. RY ( 1) O 3 0.55 1.66 0.027 23. BD ( 1) C 2-Cl 14 34. BD*( 1) C 1- C 6 2.16 0.94 0.040 23. BD ( 1) C 2-Cl 14 40. BD*( 1) O 3- C 4 2.03 0.86 0.037 23. BD ( 1) C 2-Cl 14 50. RY ( 2) C 1 1.13 1.27 0.034 23. BD ( 1) C 2-Cl 14 70. RY ( 2) O 3 1.02 1.71 0.037 24. BD ( 1) O 3- C 4 39. BD*( 1) C 2-Cl 14 3.60 0.81 0.048 24. BD ( 1) O 3- C 4 46. BD*( 1) C 5- H 10 1.14 1.15 0.032 24. BD ( 1) O 3- C 4 59. RY ( 1) C 2 0.82 1.48 0.031 24. BD ( 1) O 3- C 4 60. RY ( 2) C 2 0.80 1.78 0.034 25. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 7 1.72 0.99 0.037 25. BD ( 1) C 4- C 5 69. RY ( 1) O 3 0.60 1.68 0.028 25. BD ( 1) C 4- C 5 99. RY ( 1) C 6 0.88 1.62 0.034 26. BD ( 1) C 4- H 11 45. BD*( 1) C 5- H 9 2.47 0.94 0.043 27. BD ( 1) C 4- H 12 37. BD*( 1) C 2- O 3 2.72 0.79 0.041 27. BD ( 1) C 4- H 12 44. BD*( 1) C 5- C 6 2.75 0.86 0.043 27. BD ( 1) C 4- H 12 90. RY ( 2) C 5 0.57 1.41 0.025 28. BD ( 1) C 5- C 6 36. BD*( 1) C 1- H 16 1.60 0.97 0.035 28. BD ( 1) C 5- C 6 43. BD*( 1) C 4- H 12 1.64 0.98 0.036 28. BD ( 1) C 5- C 6 49. RY ( 1) C 1 1.05 1.57 0.036 28. BD ( 1) C 5- C 6 80. RY ( 2) C 4 0.59 1.62 0.028 29. BD ( 1) C 5- H 9 42. BD*( 1) C 4- H 11 2.56 0.89 0.043 29. BD ( 1) C 5- H 9 48. BD*( 1) C 6- H 8 2.49 0.91 0.042 29. BD ( 1) C 5- H 9 79. RY ( 1) C 4 0.60 1.39 0.026 30. BD ( 1) C 5- H 10 34. BD*( 1) C 1- C 6 2.80 0.84 0.043 30. BD ( 1) C 5- H 10 40. BD*( 1) O 3- C 4 4.31 0.76 0.051 31. BD ( 1) C 6- H 7 33. BD*( 1) C 1- C 2 2.86 0.83 0.044 31. BD ( 1) C 6- H 7 41. BD*( 1) C 4- C 5 2.70 0.85 0.043 31. BD ( 1) C 6- H 7 51. RY ( 3) C 1 0.53 1.49 0.025 32. BD ( 1) C 6- H 8 35. BD*( 1) C 1- H 15 2.45 0.92 0.042 32. BD ( 1) C 6- H 8 45. BD*( 1) C 5- H 9 2.49 0.92 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9OCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19685 2. CR ( 1) C 2 1.99999 -10.29493 3. CR ( 1) O 3 2.00000 -19.16271 4. CR ( 1) C 4 1.99999 -10.24318 5. CR ( 1) C 5 1.99999 -10.19501 6. CR ( 1) C 6 1.99999 -10.19930 7. CR ( 1)Cl 14 2.00000 -101.45861 8. CR ( 2)Cl 14 2.00000 -9.51268 9. CR ( 3)Cl 14 1.99999 -7.20741 10. CR ( 4)Cl 14 2.00000 -7.19839 11. CR ( 5)Cl 14 2.00000 -7.19893 12. LP ( 1) O 3 1.95761 -0.49366 39(v),59(v),43(v),38(v) 80(v),42(v),41(v),33(v) 13. LP ( 2) O 3 1.92099 -0.29538 33(v),38(v),41(v),42(v) 62(v),81(v),36(r),46(r) 14. LP ( 1)Cl 14 1.99576 -0.67630 60(v) 15. LP ( 2)Cl 14 1.97850 -0.29850 38(v),33(v),61(v),34(r) 16. LP ( 3)Cl 14 1.95928 -0.29610 37(v),59(v),33(v) 17. BD ( 1) C 1- C 2 1.98944 -0.56095 47(v),99(v),69(v),36(g) 116(v) 18. BD ( 1) C 1- C 6 1.97558 -0.51865 39(v),46(v),89(v),60(v) 19. BD ( 1) C 1- H 15 1.98004 -0.46972 38(v),48(v),37(v) 20. BD ( 1) C 1- H 16 1.97851 -0.47444 37(v),44(v) 21. BD ( 1) C 2- O 3 1.99094 -0.74670 79(v),36(v),43(v) 22. BD ( 1) C 2- H 13 1.98768 -0.51592 35(v),69(v),49(v) 23. BD ( 1) C 2-Cl 14 1.98581 -0.57129 34(v),40(v),50(v),70(v) 24. BD ( 1) O 3- C 4 1.97924 -0.70141 39(v),46(v),59(v),60(v) 25. BD ( 1) C 4- C 5 1.99026 -0.53738 47(v),99(v),69(v) 26. BD ( 1) C 4- H 11 1.98886 -0.49133 45(v) 27. BD ( 1) C 4- H 12 1.98350 -0.49076 44(v),37(v),90(v) 28. BD ( 1) C 5- C 6 1.98448 -0.51963 43(v),36(v),49(v),80(v) 29. BD ( 1) C 5- H 9 1.98120 -0.46910 42(v),48(v),79(v) 30. BD ( 1) C 5- H 10 1.97728 -0.47389 40(v),34(v) 31. BD ( 1) C 6- H 7 1.98133 -0.47233 33(v),41(v),51(v) 32. BD ( 1) C 6- H 8 1.98297 -0.47173 45(v),35(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.03717 0.36252 34. BD*( 1) C 1- C 6 0.01648 0.36794 35. BD*( 1) C 1- H 15 0.01470 0.44817 36. BD*( 1) C 1- H 16 0.01101 0.45291 37. BD*( 1) C 2- O 3 0.04622 0.30061 38. BD*( 1) C 2- H 13 0.04025 0.43897 39. BD*( 1) C 2-Cl 14 0.04949 0.10657 40. BD*( 1) O 3- C 4 0.02352 0.28605 41. BD*( 1) C 4- C 5 0.02392 0.37569 42. BD*( 1) C 4- H 11 0.02823 0.42447 43. BD*( 1) C 4- H 12 0.01285 0.46473 44. BD*( 1) C 5- C 6 0.01400 0.37318 45. BD*( 1) C 5- H 9 0.01454 0.44644 46. BD*( 1) C 5- H 10 0.01085 0.44688 47. BD*( 1) C 6- H 7 0.01027 0.45616 48. BD*( 1) C 6- H 8 0.01492 0.43652 49. RY ( 1) C 1 0.00390 1.04564 50. RY ( 2) C 1 0.00270 0.69442 51. RY ( 3) C 1 0.00091 1.01887 52. RY ( 4) C 1 0.00073 1.59169 53. RY ( 5) C 1 0.00018 2.12413 54. RY ( 6) C 1 0.00015 2.01376 55. RY ( 7) C 1 0.00011 1.99122 56. RY ( 8) C 1 0.00005 1.93660 57. RY ( 9) C 1 0.00001 1.96410 58. RY (10) C 1 0.00000 3.84358 59. RY ( 1) C 2 0.00858 0.77952 60. RY ( 2) C 2 0.00434 1.07960 61. RY ( 3) C 2 0.00358 0.87339 62. RY ( 4) C 2 0.00214 1.84404 63. RY ( 5) C 2 0.00129 1.85347 64. RY ( 6) C 2 0.00076 1.83601 65. RY ( 7) C 2 0.00055 1.93956 66. RY ( 8) C 2 0.00024 1.87945 67. RY ( 9) C 2 0.00007 2.33596 68. RY (10) C 2 0.00000 3.68420 69. RY ( 1) O 3 0.00335 1.13921 70. RY ( 2) O 3 0.00254 1.13831 71. RY ( 3) O 3 0.00087 1.79053 72. RY ( 4) O 3 0.00057 1.75777 73. RY ( 5) O 3 0.00009 2.09371 74. RY ( 6) O 3 0.00005 2.48905 75. RY ( 7) O 3 0.00004 2.11390 76. RY ( 8) O 3 0.00002 2.43616 77. RY ( 9) O 3 0.00000 2.04512 78. RY (10) O 3 0.00001 2.86049 79. RY ( 1) C 4 0.00353 0.91896 80. RY ( 2) C 4 0.00309 1.10310 81. RY ( 3) C 4 0.00156 1.83660 82. RY ( 4) C 4 0.00081 1.28733 83. RY ( 5) C 4 0.00038 1.74043 84. RY ( 6) C 4 0.00023 2.00756 85. RY ( 7) C 4 0.00013 1.73356 86. RY ( 8) C 4 0.00003 1.57201 87. RY ( 9) C 4 0.00001 3.74892 88. RY (10) C 4 0.00000 2.25386 89. RY ( 1) C 5 0.00334 1.06495 90. RY ( 2) C 5 0.00127 0.91457 91. RY ( 3) C 5 0.00089 0.82137 92. RY ( 4) C 5 0.00036 1.73285 93. RY ( 5) C 5 0.00017 1.93000 94. RY ( 6) C 5 0.00013 1.98007 95. RY ( 7) C 5 0.00008 2.10061 96. RY ( 8) C 5 0.00003 2.01107 97. RY ( 9) C 5 0.00001 1.89884 98. RY (10) C 5 0.00000 3.75511 99. RY ( 1) C 6 0.00383 1.08053 100. RY ( 2) C 6 0.00129 1.02474 101. RY ( 3) C 6 0.00068 0.80325 102. RY ( 4) C 6 0.00033 1.74014 103. RY ( 5) C 6 0.00018 1.87063 104. RY ( 6) C 6 0.00008 2.06965 105. RY ( 7) C 6 0.00005 2.16201 106. RY ( 8) C 6 0.00002 1.95136 107. RY ( 9) C 6 0.00000 3.04135 108. RY (10) C 6 0.00000 2.49092 109. RY ( 1) H 7 0.00100 0.63885 110. RY ( 1) H 8 0.00191 0.66112 111. RY ( 1) H 9 0.00213 0.66055 112. RY ( 1) H 10 0.00129 0.64345 113. RY ( 1) H 11 0.00260 0.65921 114. RY ( 1) H 12 0.00092 0.60692 115. RY ( 1) H 13 0.00385 0.61855 116. RY ( 1)Cl 14 0.00205 0.66628 117. RY ( 2)Cl 14 0.00128 0.63152 118. RY ( 3)Cl 14 0.00070 0.53385 119. RY ( 4)Cl 14 0.00011 0.84758 120. RY ( 5)Cl 14 0.00005 0.91769 121. RY ( 6)Cl 14 0.00003 1.13254 122. RY ( 7)Cl 14 0.00002 1.04777 123. RY ( 8)Cl 14 0.00001 0.63595 124. RY ( 9)Cl 14 0.00000 0.94168 125. RY (10)Cl 14 0.00000 4.00158 126. RY ( 1) H 15 0.00259 0.66549 127. RY ( 1) H 16 0.00146 0.64547 ------------------------------- Total Lewis 63.54921 ( 99.2956%) Valence non-Lewis 0.36842 ( 0.5757%) Rydberg non-Lewis 0.08237 ( 0.1287%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 14 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2540333 words of 99939190 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 7.71 kcal/mol for reference 2 Reference 1: rho*=0.45079, f(w)=0.86215 converged after 52 iterations Reference 2: rho*=1.07834, f(w)=0.83392 converged after 13 iterations Multi-ref( 2): D(W)=0.03310, F(W)=0.00013 converged after 230 iterations 1 reference structure has low weight (<35.0% of 78.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.45079 0.01438 0.86215 0.90406 0.90406 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 3. O 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. Cl 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 79.89 2 1.86 ( C 2- O 3), C 2-Cl 14, O 3, (Cl 14) 3 1.21 C 2- O 3, ( C 2-Cl 14), ( O 3), Cl 14 4 (2) 1.18 C 2- O 3, ( C 2- H 13), ( O 3), H 13 5 (2) 1.13 O 3- C 4, ( C 4- H 11), ( O 3), H 11 6 (2) 1.07 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 7 (2) 0.94 O 3- C 4, ( C 4- C 5), ( O 3), C 5 8 0.76 C 1- C 2, ( C 1- C 6), ( C 2-Cl 14), Cl 14 9 0.71 ( O 3- C 4), C 4- C 5, ( C 5- H 10), O 3 10 0.62 C 2- O 3, ( C 2-Cl 14), ( O 3- C 4), Cl 14 11 0.51 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 12 0.50 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 13 0.50 ( C 2- H 13), C 2-Cl 14, H 13, (Cl 14) 14 0.47 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 15 0.46 ( C 1- C 2), C 2-Cl 14, C 1, (Cl 14) 16 0.45 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 17 0.44 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 18 0.44 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 19 0.44 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 20 0.43 C 2- O 3, ( C 2-Cl 14), ( O 3- C 4), C 4 21 0.43 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 22 0.42 C 4- C 5, ( C 4- H 12), ( C 5- C 6), H 12 23 0.40 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 24 0.40 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 25 0.38 C 1- C 2, ( C 1- H 16), ( C 2- O 3), O 3 26 0.38 C 4- C 5, ( C 4- H 12), ( C 5- C 6), C 6 27 0.37 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 28 0.37 C 1- C 2, ( C 1- H 16), ( C 2- O 3), H 16 29 0.36 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 30 0.35 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 31 0.34 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 32 0.32 O 3- C 4, ( C 4- H 12), ( O 3), H 12 33 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 34 0.31 C 1- C 2, ( C 1- C 6), ( C 2-Cl 14), C 6 35 0.30 ( O 3- C 4), C 4- C 5, ( C 5- H 10), H 10 36 0.26 ( C 2- O 3), O 3- C 4, ( C 4- H 12), C 2 37 0.26 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0201 1.0043 0.0000 0.0000 0.0000 1.0046 0.0000 0.0000 0.0000 c --- 0.9664 0.0000 0.0000 0.0000 0.9745 0.0000 0.0000 0.0000 i --- 0.0379 0.0000 0.0000 0.0000 0.0301 0.0000 0.0000 0.0000 2. C t 1.0043 0.0071 1.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9664 --- 0.6449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0379 --- 0.3715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.0164 1.9709 1.0060 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6449 --- 0.6290 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3715 --- 0.3770 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0060 0.0081 1.0101 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6290 --- 0.9733 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3770 --- 0.0368 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0101 0.0144 1.0078 0.0000 0.0000 0.9834 c 0.0000 0.0000 0.0000 0.9733 --- 0.9843 0.0000 0.0000 0.7435 i 0.0000 0.0000 0.0000 0.0368 --- 0.0235 0.0000 0.0000 0.2399 6. C t 1.0046 0.0000 0.0000 0.0000 1.0078 0.0069 0.9850 0.9840 0.0000 c 0.9745 0.0000 0.0000 0.0000 0.9843 --- 0.7372 0.7528 0.0000 i 0.0301 0.0000 0.0000 0.0000 0.0235 --- 0.2478 0.2312 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0068 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7372 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2478 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0086 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7528 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2312 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.7435 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2399 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7408 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7699 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2104 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7469 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. Cl t 0.0000 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.9848 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7325 0.7337 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2502 0.2511 2. C t 0.0000 0.0000 0.0000 0.9736 0.9949 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7335 0.8487 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2401 0.1462 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9803 0.9862 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7699 0.7469 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2104 0.2393 0.0000 0.0000 0.0000 0.0000 5. C t 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0074 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. Cl t 0.0000 0.0000 0.0000 0.0000 2.9977 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9765 3.4071 0.5693 2. C 3.9893 3.1936 0.7957 3. O 2.0224 1.2739 0.7485 4. C 3.9825 3.1191 0.8634 5. C 3.9830 3.4419 0.5411 6. C 3.9814 3.4488 0.5326 7. H 0.9850 0.7372 0.2478 8. H 0.9840 0.7528 0.2312 9. H 0.9834 0.7435 0.2399 10. H 0.9817 0.7408 0.2409 11. H 0.9803 0.7699 0.2104 12. H 0.9862 0.7469 0.2393 13. H 0.9736 0.7335 0.2401 14. Cl 0.9949 0.8487 0.1462 15. H 0.9827 0.7325 0.2502 16. H 0.9848 0.7337 0.2511 $NRTSTR STR ! Wgt = 79.89% LONE 3 2 14 3 END BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2879160 words (21.97 MB) Maximum scratch memory used by G09NBO was 90796 words (0.69 MB) Read Unf file /scratch/webmo-13362/153728/Gau-8965.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9OCl eq C1 NAtoms= 16 NBasis= 127 NBsUse= 127 ICharg= 0 Multip= 1 NE= 64 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -731.368902598 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C5H9Cl1O1\BESSELMAN\16-Sep-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C5H9OCl eq C1\\0,1\C\C,1,1.525562911\O,2,1.402981658,1,111.9735425\ C,3,1.433350658,2,111.7044108,1,62.4407231,0\C,4,1.528770202,3,111.291 9099,2,-61.15446049,0\C,1,1.54058121,2,109.1866007,3,-57.3108049,0\H,6 ,1.0959819,1,109.9467273,2,174.4899573,0\H,6,1.099634854,1,109.4037921 ,2,-68.72669548,0\H,5,1.097380778,6,109.8723157,1,68.22620762,0\H,5,1. 097266137,6,111.0182546,1,-173.071192,0\H,4,1.103400526,3,109.5459121, 2,61.18873993,0\H,4,1.093002021,3,105.2327025,2,177.2186055,0\H,2,1.09 981001,1,111.0801333,6,66.66471154,0\Cl,2,1.81385832,1,110.9970614,6,- 176.5936032,0\H,1,1.09607172,2,108.067443,3,62.75891867,0\H,1,1.095122 661,2,109.9256255,3,-179.6721015,0\\Version=EM64L-G09RevD.01\State=1-A \HF=-731.3689026\RMSD=9.809e-09\Dipole=0.354169,1.0721205,-0.7721104\Q uadrupole=0.7505519,-0.2182607,-0.5322912,-0.0744154,0.3626277,1.56208 29\PG=C01 [X(C5H9Cl1O1)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 1 minutes 6.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 16 11:09:21 2017.