Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53964/Gau-3028.inp" -scrdir="/scratch/webmo-13362/53964/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3029. 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 7-Jan-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; -------- C7H7(+1) -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.41111 B2 1.41111 B3 1.37593 B4 1.44385 B5 1.37593 B6 1.08625 B7 1.37031 B8 1.08763 B9 1.08763 B10 1.08625 B11 1.08474 B12 1.08706 B13 1.08474 A1 122.27225 A2 119.29962 A3 119.89084 A4 119.29962 A5 121.06303 A6 120.32658 A7 121.58355 A8 121.58355 A9 119.04613 A10 120.80648 A11 118.86388 A12 119.89391 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.411113 3 6 0 1.193125 0.000000 2.164567 4 6 0 2.403138 0.000000 1.509547 5 6 0 2.439994 0.000000 0.066170 6 6 0 1.199911 0.000000 -0.673348 7 1 0 1.233337 0.000000 -1.759080 8 6 0 3.640066 0.000000 -0.595318 9 1 0 4.586198 0.000000 -0.058876 10 1 0 3.691673 0.000000 -1.681721 11 1 0 3.338995 0.000000 2.061003 12 1 0 1.148111 0.000000 3.248368 13 1 0 -0.952018 0.000000 1.935872 14 1 0 -0.940412 0.000000 -0.540628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411113 0.000000 3 C 2.471618 1.411113 0.000000 4 C 2.837923 2.405153 1.375930 0.000000 5 C 2.440891 2.786116 2.440891 1.443847 0.000000 6 C 1.375930 2.405153 2.837923 2.492546 1.443847 7 H 2.148368 3.401654 3.923853 3.471651 2.188050 8 C 3.688425 4.156422 3.688425 2.441402 1.370306 9 H 4.586575 4.816023 4.056678 2.688066 2.149843 10 H 4.056678 4.816023 4.586575 3.441586 2.149843 11 H 3.923853 3.401654 2.148368 1.086247 2.188050 12 H 3.445294 2.166487 1.084736 2.144433 3.434435 13 H 2.157299 1.087065 2.157299 3.382133 3.873181 14 H 1.084736 2.166487 3.445294 3.922058 3.434435 6 7 8 9 10 6 C 0.000000 7 H 1.086247 0.000000 8 C 2.441402 2.673329 0.000000 9 H 3.441586 3.759304 1.087628 0.000000 10 H 2.688066 2.459553 1.087628 1.853052 0.000000 11 H 3.471651 4.361976 2.673329 2.459553 3.759304 12 H 3.922058 5.008174 4.580804 4.770566 5.547566 13 H 3.382133 4.292837 5.243487 5.886497 5.886497 14 H 2.144433 2.491949 4.580804 5.547566 4.770566 11 12 13 14 11 H 0.000000 12 H 2.491949 0.000000 13 H 4.292837 2.476527 0.000000 14 H 5.008174 4.326478 2.476527 0.000000 Stoichiometry C7H7(1+) Framework group C2V[C2(HCCC),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.235809 -1.121620 2 6 0 0.000000 0.000000 -1.802807 3 6 0 0.000000 -1.235809 -1.121620 4 6 0 0.000000 -1.246273 0.254270 5 6 0 0.000000 0.000000 0.983309 6 6 0 0.000000 1.246273 0.254270 7 1 0 0.000000 2.180988 0.807660 8 6 0 0.000000 0.000000 2.353615 9 1 0 0.000000 -0.926526 2.923251 10 1 0 0.000000 0.926526 2.923251 11 1 0 0.000000 -2.180988 0.807660 12 1 0 0.000000 -2.163239 -1.684226 13 1 0 0.000000 0.000000 -2.889872 14 1 0 0.000000 2.163239 -1.684226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3377180 2.7847544 1.8300135 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 259.9817524375 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 119 RedAO= T EigKep= 6.10D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32487587. 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) = -270.662270867 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.44684 -10.42059 -10.41971 -10.41543 -10.41541 Alpha occ. eigenvalues -- -10.39258 -10.39257 -1.07023 -0.99243 -0.95704 Alpha occ. eigenvalues -- -0.88562 -0.81079 -0.78624 -0.71491 -0.68106 Alpha occ. eigenvalues -- -0.66878 -0.62835 -0.62171 -0.60836 -0.57904 Alpha occ. eigenvalues -- -0.55852 -0.54137 -0.48955 -0.45946 Alpha virt. eigenvalues -- -0.32528 -0.19821 -0.17549 -0.08028 -0.05344 Alpha virt. eigenvalues -- -0.05060 -0.04094 -0.01433 -0.00183 0.01635 Alpha virt. eigenvalues -- 0.02325 0.05687 0.11145 0.11893 0.14846 Alpha virt. eigenvalues -- 0.16913 0.26786 0.29775 0.31228 0.33580 Alpha virt. eigenvalues -- 0.34490 0.35805 0.36868 0.39049 0.40227 Alpha virt. eigenvalues -- 0.41658 0.42634 0.43102 0.44541 0.45432 Alpha virt. eigenvalues -- 0.47129 0.50484 0.57248 0.62588 0.63430 Alpha virt. eigenvalues -- 0.65098 0.66516 0.68915 0.72035 0.73132 Alpha virt. eigenvalues -- 0.74611 0.74717 0.79624 0.81028 0.88226 Alpha virt. eigenvalues -- 0.90467 0.95115 0.97275 1.03723 1.04408 Alpha virt. eigenvalues -- 1.12060 1.17005 1.22871 1.23209 1.24838 Alpha virt. eigenvalues -- 1.26135 1.28620 1.29270 1.44390 1.54323 Alpha virt. eigenvalues -- 1.56376 1.66442 1.68569 1.72113 1.75125 Alpha virt. eigenvalues -- 1.75713 1.76315 1.82914 1.86587 1.94763 Alpha virt. eigenvalues -- 1.95034 1.96931 2.00632 2.06606 2.10175 Alpha virt. eigenvalues -- 2.11173 2.16740 2.22397 2.36216 2.39149 Alpha virt. eigenvalues -- 2.42035 2.49703 2.52763 2.53586 2.60193 Alpha virt. eigenvalues -- 2.66977 2.87546 3.17767 3.85652 3.87689 Alpha virt. eigenvalues -- 3.91695 3.92851 4.11303 4.17400 4.47885 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.44684 -10.42059 -10.41971 -10.41543 -10.41541 1 1 C 1S -0.00003 0.00849 0.00056 -0.00976 0.00948 2 2S -0.00014 -0.00020 0.00010 -0.00016 -0.00020 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00033 0.00001 -0.00003 0.00007 5 2PZ 0.00002 0.00012 -0.00005 0.00023 -0.00025 6 3S 0.00207 0.00868 -0.00313 -0.00352 0.00930 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00079 -0.00428 0.00174 0.00077 -0.00362 9 3PZ 0.00089 0.00106 -0.00093 -0.00152 0.00346 10 4XX -0.00004 -0.00031 0.00002 0.00018 -0.00031 11 4YY 0.00000 -0.00047 0.00002 0.00025 -0.00026 12 4ZZ 0.00002 -0.00041 0.00005 0.00038 -0.00038 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 -0.00002 -0.00017 -0.00002 0.00004 -0.00002 16 2 C 1S 0.00000 0.99277 0.00292 0.00000 -0.00120 17 2S 0.00004 0.04951 -0.00008 0.00000 0.00009 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00007 0.00000 20 2PZ -0.00001 0.00039 -0.00004 0.00000 -0.00004 21 3S -0.00120 -0.01872 0.00306 0.00000 -0.00604 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 24 3PZ -0.00080 -0.00481 0.00186 0.00000 -0.00336 25 4XX 0.00000 -0.00948 -0.00012 0.00000 0.00007 26 4YY 0.00000 -0.00906 -0.00002 0.00000 0.00005 27 4ZZ 0.00001 -0.00924 -0.00004 0.00000 0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 31 3 C 1S -0.00003 0.00849 0.00056 0.00976 0.00948 32 2S -0.00014 -0.00020 0.00010 0.00016 -0.00020 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00033 -0.00001 -0.00003 -0.00007 35 2PZ 0.00002 0.00012 -0.00005 -0.00023 -0.00025 36 3S 0.00207 0.00868 -0.00313 0.00352 0.00930 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00079 0.00428 -0.00174 0.00077 0.00362 39 3PZ 0.00089 0.00106 -0.00093 0.00152 0.00346 40 4XX -0.00004 -0.00031 0.00002 -0.00018 -0.00031 41 4YY 0.00000 -0.00047 0.00002 -0.00025 -0.00026 42 4ZZ 0.00002 -0.00041 0.00005 -0.00038 -0.00038 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 0.00002 0.00017 0.00002 0.00004 0.00002 46 4 C 1S 0.00009 0.00065 0.04459 0.70195 0.70058 47 2S -0.00002 0.00013 0.00175 0.03508 0.03519 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00002 -0.00001 -0.00028 0.00032 0.00027 50 2PZ -0.00008 0.00005 -0.00010 -0.00007 -0.00007 51 3S -0.00176 -0.00439 0.00649 -0.01108 -0.01706 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00091 -0.00219 0.00321 -0.00189 -0.00506 54 3PZ 0.00124 0.00137 -0.00026 0.00061 0.00293 55 4XX -0.00001 0.00002 -0.00062 -0.00673 -0.00666 56 4YY 0.00006 0.00002 -0.00085 -0.00661 -0.00650 57 4ZZ 0.00002 0.00009 -0.00070 -0.00648 -0.00638 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 0.00005 -0.00002 -0.00015 0.00001 0.00005 61 5 C 1S 0.01201 -0.00308 0.99071 0.00000 -0.06361 62 2S 0.00013 -0.00040 0.04973 0.00000 -0.00389 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00041 0.00000 65 2PZ -0.00039 0.00009 0.00008 0.00000 0.00032 66 3S 0.00497 0.00323 -0.01844 0.00000 0.01209 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00296 0.00000 69 3PZ 0.00047 -0.00299 0.00210 0.00000 -0.00711 70 4XX -0.00026 -0.00006 -0.00947 0.00000 0.00032 71 4YY -0.00039 0.00006 -0.00924 0.00000 -0.00008 72 4ZZ -0.00055 -0.00001 -0.00899 0.00000 0.00013 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 -0.00017 0.00000 76 6 C 1S 0.00009 0.00065 0.04459 -0.70195 0.70058 77 2S -0.00002 0.00013 0.00175 -0.03508 0.03519 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00002 0.00001 0.00028 0.00032 -0.00027 80 2PZ -0.00008 0.00005 -0.00010 0.00007 -0.00007 81 3S -0.00176 -0.00439 0.00649 0.01108 -0.01706 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00091 0.00219 -0.00321 -0.00189 0.00506 84 3PZ 0.00124 0.00137 -0.00026 -0.00061 0.00293 85 4XX -0.00001 0.00002 -0.00062 0.00673 -0.00666 86 4YY 0.00006 0.00002 -0.00085 0.00661 -0.00650 87 4ZZ 0.00002 0.00009 -0.00070 0.00648 -0.00638 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 -0.00005 0.00002 0.00015 0.00001 -0.00005 91 7 H 1S -0.00009 -0.00008 -0.00001 0.00027 -0.00039 92 2S -0.00047 -0.00051 0.00055 -0.00091 0.00000 93 8 C 1S 0.99268 0.00004 -0.01242 0.00000 0.00066 94 2S 0.04907 -0.00001 -0.00104 0.00000 -0.00013 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 97 2PZ -0.00026 -0.00005 0.00043 0.00000 -0.00010 98 3S -0.01207 0.00127 0.00390 0.00000 0.00217 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00029 0.00000 101 3PZ 0.00089 -0.00044 -0.00144 0.00000 -0.00091 102 4XX -0.00973 0.00000 0.00001 0.00000 -0.00005 103 4YY -0.00940 0.00002 -0.00010 0.00000 0.00009 104 4ZZ -0.00916 0.00002 -0.00037 0.00000 0.00017 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.00032 -0.00001 -0.00006 0.00001 -0.00004 109 2S 0.00206 -0.00002 -0.00020 0.00002 0.00008 110 10 H 1S -0.00032 -0.00001 -0.00006 -0.00001 -0.00004 111 2S 0.00206 -0.00002 -0.00020 -0.00002 0.00008 112 11 H 1S -0.00009 -0.00008 -0.00001 -0.00027 -0.00039 113 2S -0.00047 -0.00051 0.00055 0.00091 0.00000 114 12 H 1S 0.00001 0.00004 -0.00007 0.00000 0.00009 115 2S 0.00029 0.00088 -0.00040 0.00024 0.00109 116 13 H 1S -0.00004 -0.00044 0.00005 0.00000 -0.00009 117 2S -0.00016 0.00084 0.00047 0.00000 -0.00058 118 14 H 1S 0.00001 0.00004 -0.00007 0.00000 0.00009 119 2S 0.00029 0.00088 -0.00040 -0.00024 0.00109 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.39258 -10.39257 -1.07023 -0.99243 -0.95704 1 1 C 1S 0.70193 0.70193 -0.07848 0.07864 0.11067 2 2S 0.03521 0.03540 0.15100 -0.15438 -0.21905 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00037 -0.00029 -0.04586 0.05600 -0.00360 5 2PZ 0.00015 0.00018 0.03598 0.02242 -0.06859 6 3S -0.01084 -0.01709 0.09544 -0.08761 -0.16399 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00192 0.00484 -0.00325 0.00384 -0.00655 9 3PZ -0.00100 -0.00308 0.00649 0.01126 -0.00588 10 4XX -0.00677 -0.00671 -0.00874 0.00809 0.01070 11 4YY -0.00661 -0.00651 0.00213 -0.00579 0.00299 12 4ZZ -0.00649 -0.00644 0.00328 0.00210 -0.00646 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 0.00005 0.00007 -0.00041 -0.00270 0.00199 16 2 C 1S 0.00000 -0.01264 -0.07603 0.11204 0.00000 17 2S 0.00000 -0.00147 0.14788 -0.22281 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00037 0.00000 0.00000 0.00000 -0.11330 20 2PZ 0.00000 -0.00032 0.05324 -0.04373 0.00000 21 3S 0.00000 0.01272 0.09566 -0.16125 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00225 0.00000 0.00000 0.00000 -0.01504 24 3PZ 0.00000 0.00592 0.01096 -0.01125 0.00000 25 4XX 0.00000 -0.00018 -0.00869 0.01171 0.00000 26 4YY 0.00000 -0.00057 0.00297 -0.00357 0.00000 27 4ZZ 0.00000 -0.00024 0.00288 -0.00188 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 -0.00016 0.00000 0.00000 0.00000 -0.01106 31 3 C 1S -0.70193 0.70193 -0.07848 0.07864 -0.11067 32 2S -0.03521 0.03540 0.15100 -0.15438 0.21905 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00037 0.00029 0.04586 -0.05600 -0.00360 35 2PZ -0.00015 0.00018 0.03598 0.02242 0.06859 36 3S 0.01084 -0.01709 0.09544 -0.08761 0.16399 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00192 -0.00484 0.00325 -0.00384 -0.00655 39 3PZ 0.00100 -0.00308 0.00649 0.01126 0.00588 40 4XX 0.00677 -0.00671 -0.00874 0.00809 -0.01070 41 4YY 0.00661 -0.00651 0.00213 -0.00579 -0.00299 42 4ZZ 0.00649 -0.00644 0.00328 0.00210 0.00646 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 0.00005 -0.00007 0.00041 0.00270 0.00199 46 4 C 1S 0.01007 -0.00993 -0.09277 -0.00653 -0.11723 47 2S 0.00087 -0.00115 0.18070 0.01394 0.23527 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00002 -0.00008 0.05788 0.02881 -0.00499 50 2PZ -0.00027 0.00027 -0.01626 0.08964 -0.06206 51 3S -0.00474 0.00935 0.10242 -0.00098 0.17427 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00111 0.00344 0.00294 -0.00208 -0.00600 54 3PZ 0.00129 -0.00343 0.00897 0.02789 0.00326 55 4XX 0.00000 -0.00012 -0.01042 -0.00054 -0.01128 56 4YY 0.00005 -0.00009 0.00403 0.00565 -0.00250 57 4ZZ 0.00021 -0.00022 0.00343 -0.00335 0.00618 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 0.00002 -0.00002 0.00144 0.00655 -0.00240 61 5 C 1S 0.00000 0.00020 -0.11965 -0.10853 0.00000 62 2S 0.00000 0.00020 0.23422 0.21855 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00000 0.00000 -0.12107 65 2PZ 0.00000 0.00003 -0.01929 0.10082 0.00000 66 3S 0.00000 -0.00592 0.12625 0.13381 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00141 0.00000 0.00000 0.00000 -0.01611 69 3PZ 0.00000 0.00307 -0.03417 0.00143 0.00000 70 4XX 0.00000 0.00006 -0.01262 -0.00976 0.00000 71 4YY 0.00000 0.00006 0.00228 -0.00378 0.00000 72 4ZZ 0.00000 0.00007 0.00305 0.00282 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 -0.00003 0.00000 0.00000 0.00000 0.01063 76 6 C 1S -0.01007 -0.00993 -0.09277 -0.00653 0.11723 77 2S -0.00087 -0.00115 0.18070 0.01394 -0.23527 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00008 -0.05788 -0.02881 -0.00499 80 2PZ 0.00027 0.00027 -0.01626 0.08964 0.06206 81 3S 0.00474 0.00935 0.10242 -0.00098 -0.17427 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00111 -0.00344 -0.00294 0.00208 -0.00600 84 3PZ -0.00129 -0.00343 0.00897 0.02789 -0.00326 85 4XX 0.00000 -0.00012 -0.01042 -0.00054 0.01128 86 4YY -0.00005 -0.00009 0.00403 0.00565 0.00250 87 4ZZ -0.00021 -0.00022 0.00343 -0.00335 -0.00618 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 0.00002 0.00002 -0.00144 -0.00655 -0.00240 91 7 H 1S -0.00002 0.00009 0.03461 0.01064 -0.06576 92 2S 0.00017 0.00096 -0.00129 -0.00088 -0.00623 93 8 C 1S 0.00000 -0.00001 -0.06156 -0.12003 0.00000 94 2S 0.00000 -0.00011 0.12052 0.23968 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.00001 0.00000 0.00000 0.00000 -0.02505 97 2PZ 0.00000 0.00002 -0.06089 -0.07986 0.00000 98 3S 0.00000 -0.00031 0.10612 0.19224 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00064 0.00000 0.00000 0.00000 -0.00550 101 3PZ 0.00000 -0.00016 -0.01746 -0.01140 0.00000 102 4XX 0.00000 -0.00004 -0.00681 -0.01239 0.00000 103 4YY 0.00000 -0.00003 -0.00103 0.00070 0.00000 104 4ZZ 0.00000 0.00001 0.00664 0.00723 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00004 0.00000 0.00000 0.00000 0.00199 108 9 H 1S 0.00005 -0.00002 0.02540 0.06133 0.00741 109 2S 0.00021 0.00010 0.00103 0.00573 0.00299 110 10 H 1S -0.00005 -0.00002 0.02540 0.06133 -0.00741 111 2S -0.00021 0.00010 0.00103 0.00573 -0.00299 112 11 H 1S 0.00002 0.00009 0.03461 0.01064 0.06576 113 2S -0.00017 0.00096 -0.00129 -0.00088 0.00623 114 12 H 1S 0.00028 -0.00037 0.02603 -0.03551 0.05801 115 2S -0.00077 0.00007 -0.00047 -0.00233 0.00455 116 13 H 1S 0.00000 0.00006 0.02657 -0.05401 0.00000 117 2S 0.00000 0.00112 0.00243 -0.00736 0.00000 118 14 H 1S -0.00028 -0.00037 0.02603 -0.03551 -0.05801 119 2S 0.00077 0.00007 -0.00047 -0.00233 -0.00455 11 12 13 14 15 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.88562 -0.81079 -0.78624 -0.71491 -0.68106 1 1 C 1S -0.01317 0.09210 0.05669 -0.00152 -0.01209 2 2S 0.02638 -0.19087 -0.11729 0.00323 0.02626 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.06196 0.00848 -0.12405 -0.14632 -0.08120 5 2PZ -0.12409 0.09812 -0.09050 0.09964 -0.20909 6 3S 0.03988 -0.14643 -0.11195 -0.02450 0.03484 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.01062 -0.01645 -0.04713 -0.04600 -0.00456 9 3PZ -0.01413 0.04703 -0.01579 0.03132 -0.04906 10 4XX -0.00118 0.00732 0.00430 -0.00067 -0.00079 11 4YY 0.00823 -0.00368 0.00448 -0.00045 0.00528 12 4ZZ -0.00670 0.00620 -0.00266 -0.00422 -0.00509 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 0.00606 0.00152 0.00422 -0.00388 0.00040 16 2 C 1S -0.11353 0.00000 -0.07339 0.02164 0.00000 17 2S 0.23598 0.00000 0.15575 -0.04716 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.20830 0.00000 0.00000 0.22693 20 2PZ -0.02433 0.00000 -0.04312 0.22686 0.00000 21 3S 0.18635 0.00000 0.12978 -0.05610 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.04236 0.00000 0.00000 0.08544 24 3PZ -0.03273 0.00000 -0.03298 0.09440 0.00000 25 4XX -0.00969 0.00000 -0.00581 0.00096 0.00000 26 4YY 0.00017 0.00000 -0.00785 -0.00081 0.00000 27 4ZZ 0.00043 0.00000 0.00361 -0.00211 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 -0.01007 0.00000 0.00000 0.00340 31 3 C 1S -0.01317 -0.09210 0.05669 -0.00152 0.01209 32 2S 0.02638 0.19087 -0.11729 0.00323 -0.02626 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.06196 0.00848 0.12405 0.14632 -0.08120 35 2PZ -0.12409 -0.09812 -0.09050 0.09964 0.20909 36 3S 0.03988 0.14643 -0.11195 -0.02450 -0.03484 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.01062 -0.01645 0.04713 0.04600 -0.00456 39 3PZ -0.01413 -0.04703 -0.01579 0.03132 0.04906 40 4XX -0.00118 -0.00732 0.00430 -0.00067 0.00079 41 4YY 0.00823 0.00368 0.00448 -0.00045 -0.00528 42 4ZZ -0.00670 -0.00620 -0.00266 -0.00422 0.00509 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 -0.00606 0.00152 -0.00422 0.00388 0.00040 46 4 C 1S 0.08240 0.07898 0.02965 0.01969 -0.02688 47 2S -0.16843 -0.16505 -0.06274 -0.04146 0.05986 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.02195 -0.00616 0.15760 0.16351 -0.10549 50 2PZ 0.01111 -0.13897 0.12435 -0.12182 -0.16661 51 3S -0.14248 -0.14276 -0.05318 -0.05818 0.03412 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00458 0.01272 0.04680 0.06531 -0.05755 54 3PZ 0.00954 -0.06581 0.01248 -0.04865 -0.07462 55 4XX 0.00751 0.00653 0.00189 0.00099 -0.00126 56 4YY -0.00393 -0.00512 0.00853 -0.00311 -0.00265 57 4ZZ 0.00429 0.00659 -0.00655 -0.00087 -0.00110 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 0.00149 0.00060 0.00591 -0.00098 -0.00512 61 5 C 1S 0.02060 0.00000 -0.09898 0.01512 0.00000 62 2S -0.03994 0.00000 0.20945 -0.03357 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.21950 0.00000 0.00000 0.20385 65 2PZ 0.18645 0.00000 -0.07003 -0.14628 0.00000 66 3S -0.05829 0.00000 0.19432 -0.03055 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.03187 0.00000 0.00000 0.00397 69 3PZ 0.03068 0.00000 0.00075 -0.04732 0.00000 70 4XX 0.00232 0.00000 -0.00722 0.00038 0.00000 71 4YY -0.01142 0.00000 -0.00195 -0.00554 0.00000 72 4ZZ 0.00829 0.00000 -0.00821 0.00841 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 -0.00566 0.00000 0.00000 0.00948 76 6 C 1S 0.08240 -0.07898 0.02965 0.01969 0.02688 77 2S -0.16843 0.16505 -0.06274 -0.04146 -0.05986 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.02195 -0.00616 -0.15760 -0.16351 -0.10549 80 2PZ 0.01111 0.13897 0.12435 -0.12182 0.16661 81 3S -0.14248 0.14276 -0.05318 -0.05818 -0.03412 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00458 0.01272 -0.04680 -0.06531 -0.05755 84 3PZ 0.00954 0.06581 0.01248 -0.04865 0.07462 85 4XX 0.00751 -0.00653 0.00189 0.00099 0.00126 86 4YY -0.00393 0.00512 0.00853 -0.00311 0.00265 87 4ZZ 0.00429 -0.00659 -0.00655 -0.00087 0.00110 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 -0.00149 0.00060 -0.00591 0.00098 -0.00512 91 7 H 1S -0.04846 0.09018 -0.05675 -0.11682 -0.02645 92 2S -0.00635 0.02214 -0.02043 -0.05146 -0.00610 93 8 C 1S -0.12997 0.00000 0.07460 -0.03166 0.00000 94 2S 0.26544 0.00000 -0.15589 0.06703 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.09426 0.00000 0.00000 0.29111 97 2PZ 0.01297 0.00000 -0.16139 0.18333 0.00000 98 3S 0.24894 0.00000 -0.18438 0.09885 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.04436 0.00000 0.00000 0.15473 101 3PZ 0.00823 0.00000 -0.04064 0.06126 0.00000 102 4XX -0.01233 0.00000 0.00631 -0.00229 0.00000 103 4YY 0.00592 0.00000 -0.01168 0.00944 0.00000 104 4ZZ -0.00070 0.00000 0.00856 -0.00497 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00318 0.00000 0.00000 0.00641 108 9 H 1S 0.09651 -0.03383 -0.10293 0.07796 -0.13097 109 2S 0.01952 -0.00860 -0.03998 0.03276 -0.05609 110 10 H 1S 0.09651 0.03383 -0.10293 0.07796 0.13097 111 2S 0.01952 0.00860 -0.03998 0.03276 0.05609 112 11 H 1S -0.04846 -0.09018 -0.05675 -0.11682 0.02645 113 2S -0.00635 -0.02214 -0.02043 -0.05146 0.00610 114 12 H 1S 0.01320 0.08837 -0.06963 -0.08281 -0.03189 115 2S 0.00345 0.01862 -0.01804 -0.04106 -0.01331 116 13 H 1S 0.08741 0.00000 0.07779 -0.12936 0.00000 117 2S 0.00947 0.00000 0.01977 -0.05543 0.00000 118 14 H 1S 0.01320 -0.08837 -0.06963 -0.08281 0.03189 119 2S 0.00345 -0.01862 -0.01804 -0.04106 0.01331 16 17 18 19 20 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -0.66878 -0.62835 -0.62171 -0.60836 -0.57904 1 1 C 1S 0.06121 0.00912 0.00528 -0.01213 0.00000 2 2S -0.12818 -0.02366 -0.00803 0.02333 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.18376 4 2PY -0.10054 0.21912 -0.19176 0.10391 0.00000 5 2PZ 0.03556 -0.14115 0.05772 0.16344 0.00000 6 3S -0.17294 -0.02933 0.01468 0.04866 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.09568 8 3PY -0.03497 0.08535 -0.05632 0.02682 0.00000 9 3PZ 0.01179 -0.02514 0.06052 0.05888 0.00000 10 4XX 0.00424 0.00003 0.00086 -0.00112 0.00000 11 4YY -0.00351 0.00966 0.00316 -0.00274 0.00000 12 4ZZ 0.00680 -0.00328 -0.00641 0.00181 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00783 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00624 15 4YZ 0.01196 -0.00165 0.01170 -0.00498 0.00000 16 2 C 1S -0.05650 0.00000 -0.03150 0.00000 0.00000 17 2S 0.11901 0.00000 0.07388 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.17727 19 2PY 0.00000 -0.10061 0.00000 -0.19421 0.00000 20 2PZ -0.13624 0.00000 0.26524 0.00000 0.00000 21 3S 0.15755 0.00000 0.09115 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.09985 23 3PY 0.00000 0.01202 0.00000 -0.07447 0.00000 24 3PZ -0.04696 0.00000 0.08596 0.00000 0.00000 25 4XX -0.00441 0.00000 -0.00114 0.00000 0.00000 26 4YY -0.01437 0.00000 -0.00153 0.00000 0.00000 27 4ZZ 0.01076 0.00000 -0.00676 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 0.00923 30 4YZ 0.00000 -0.01343 0.00000 -0.00177 0.00000 31 3 C 1S 0.06121 -0.00912 0.00528 0.01213 0.00000 32 2S -0.12818 0.02366 -0.00803 -0.02333 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.18376 34 2PY 0.10054 0.21912 0.19176 0.10391 0.00000 35 2PZ 0.03556 0.14115 0.05772 -0.16344 0.00000 36 3S -0.17294 0.02933 0.01468 -0.04866 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.09568 38 3PY 0.03497 0.08535 0.05632 0.02682 0.00000 39 3PZ 0.01179 0.02514 0.06052 -0.05888 0.00000 40 4XX 0.00424 -0.00003 0.00086 0.00112 0.00000 41 4YY -0.00351 -0.00966 0.00316 0.00274 0.00000 42 4ZZ 0.00680 0.00328 -0.00641 -0.00181 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00783 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00624 45 4YZ -0.01196 -0.00165 -0.01170 -0.00498 0.00000 46 4 C 1S -0.05369 -0.01881 -0.00396 -0.01822 0.00000 47 2S 0.11033 0.04382 0.00729 0.03607 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.21924 49 2PY -0.07065 0.24339 -0.17965 0.01178 0.00000 50 2PZ 0.09926 -0.12767 0.00233 0.20219 0.00000 51 3S 0.17580 0.07212 -0.02865 0.08705 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.12060 53 3PY 0.00067 0.09730 -0.06901 0.01141 0.00000 54 3PZ 0.02285 -0.03181 0.05657 0.06299 0.00000 55 4XX -0.00445 -0.00077 -0.00039 -0.00162 0.00000 56 4YY 0.00688 -0.00953 -0.00465 0.00705 0.00000 57 4ZZ -0.01010 0.00285 0.00760 -0.00498 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.01024 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00254 60 4YZ -0.01251 0.00361 -0.01246 -0.00383 0.00000 61 5 C 1S 0.05220 0.00000 0.03206 0.00000 0.00000 62 2S -0.11039 0.00000 -0.06929 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.29205 64 2PY 0.00000 -0.13615 0.00000 -0.11806 0.00000 65 2PZ -0.19485 0.00000 0.28299 0.00000 0.00000 66 3S -0.14494 0.00000 -0.15067 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.16450 68 3PY 0.00000 0.00201 0.00000 -0.02031 0.00000 69 3PZ 0.00499 0.00000 0.01668 0.00000 0.00000 70 4XX 0.00352 0.00000 0.00163 0.00000 0.00000 71 4YY 0.01643 0.00000 -0.00236 0.00000 0.00000 72 4ZZ -0.00678 0.00000 0.00390 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 -0.00167 75 4YZ 0.00000 0.01482 0.00000 0.01191 0.00000 76 6 C 1S -0.05369 0.01881 -0.00396 0.01822 0.00000 77 2S 0.11033 -0.04382 0.00729 -0.03607 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.21924 79 2PY 0.07065 0.24339 0.17965 0.01178 0.00000 80 2PZ 0.09926 0.12767 0.00233 -0.20219 0.00000 81 3S 0.17580 -0.07212 -0.02865 -0.08705 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.12060 83 3PY -0.00067 0.09730 0.06901 0.01141 0.00000 84 3PZ 0.02285 0.03181 0.05657 -0.06299 0.00000 85 4XX -0.00445 0.00077 -0.00039 0.00162 0.00000 86 4YY 0.00688 0.00953 -0.00465 -0.00705 0.00000 87 4ZZ -0.01010 -0.00285 0.00760 0.00498 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.01024 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00254 90 4YZ 0.01251 0.00361 0.01246 -0.00383 0.00000 91 7 H 1S 0.11967 0.14256 0.09759 -0.07250 0.00000 92 2S 0.07906 0.10646 0.05612 -0.04393 0.00000 93 8 C 1S 0.00001 0.00000 -0.00712 0.00000 0.00000 94 2S -0.00370 0.00000 0.01530 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.16551 96 2PY 0.00000 0.03470 0.00000 0.36232 0.00000 97 2PZ 0.28787 0.00000 -0.22777 0.00000 0.00000 98 3S -0.01423 0.00000 0.06585 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.08973 100 3PY 0.00000 0.01036 0.00000 0.14016 0.00000 101 3PZ 0.09855 0.00000 -0.11619 0.00000 0.00000 102 4XX -0.00069 0.00000 -0.00057 0.00000 0.00000 103 4YY 0.01512 0.00000 -0.00960 0.00000 0.00000 104 4ZZ -0.00809 0.00000 0.00325 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01176 107 4YZ 0.00000 0.00552 0.00000 0.02488 0.00000 108 9 H 1S 0.08925 -0.02442 -0.06369 -0.19509 0.00000 109 2S 0.06331 -0.02364 -0.04052 -0.13891 0.00000 110 10 H 1S 0.08925 0.02442 -0.06369 0.19509 0.00000 111 2S 0.06331 0.02364 -0.04052 0.13891 0.00000 112 11 H 1S 0.11967 -0.14256 0.09759 0.07250 0.00000 113 2S 0.07906 -0.10646 0.05612 0.04393 0.00000 114 12 H 1S -0.11675 -0.13913 -0.11876 -0.01607 0.00000 115 2S -0.05801 -0.09850 -0.07974 -0.01136 0.00000 116 13 H 1S 0.12962 0.00000 -0.12068 0.00000 0.00000 117 2S 0.06794 0.00000 -0.09332 0.00000 0.00000 118 14 H 1S -0.11675 0.13913 -0.11876 0.01607 0.00000 119 2S -0.05801 0.09850 -0.07974 0.01136 0.00000 21 22 23 24 25 (A1)--O (B2)--O (B1)--O (A2)--O (B1)--V Eigenvalues -- -0.55852 -0.54137 -0.48955 -0.45946 -0.32528 1 1 C 1S -0.00913 0.00121 0.00000 0.00000 0.00000 2 2S 0.01504 -0.00966 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.20786 -0.29177 0.01711 4 2PY -0.01683 0.24019 0.00000 0.00000 0.00000 5 2PZ -0.26163 -0.01990 0.00000 0.00000 0.00000 6 3S 0.04362 0.01397 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13724 -0.19082 0.00241 8 3PY -0.00485 0.08212 0.00000 0.00000 0.00000 9 3PZ -0.08497 -0.00610 0.00000 0.00000 0.00000 10 4XX -0.00120 -0.00073 0.00000 0.00000 0.00000 11 4YY 0.01596 0.00677 0.00000 0.00000 0.00000 12 4ZZ -0.01275 0.00007 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01102 0.00112 -0.01002 14 4XZ 0.00000 0.00000 -0.00454 -0.01204 -0.01799 15 4YZ -0.00497 -0.01936 0.00000 0.00000 0.00000 16 2 C 1S 0.00194 0.00000 0.00000 0.00000 0.00000 17 2S 0.00507 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.31253 0.00000 0.29747 19 2PY 0.00000 -0.25209 0.00000 0.00000 0.00000 20 2PZ 0.28751 0.00000 0.00000 0.00000 0.00000 21 3S -0.03066 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19367 0.00000 0.25607 23 3PY 0.00000 -0.08958 0.00000 0.00000 0.00000 24 3PZ 0.09480 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00141 0.00000 0.00000 0.00000 0.00000 26 4YY 0.01756 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.02666 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01931 0.00000 29 4XZ 0.00000 0.00000 0.00866 0.00000 -0.00125 30 4YZ 0.00000 -0.01225 0.00000 0.00000 0.00000 31 3 C 1S -0.00913 -0.00121 0.00000 0.00000 0.00000 32 2S 0.01504 0.00966 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.20786 0.29177 0.01711 34 2PY 0.01683 0.24019 0.00000 0.00000 0.00000 35 2PZ -0.26163 0.01990 0.00000 0.00000 0.00000 36 3S 0.04362 -0.01397 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13724 0.19082 0.00241 38 3PY 0.00485 0.08212 0.00000 0.00000 0.00000 39 3PZ -0.08497 0.00610 0.00000 0.00000 0.00000 40 4XX -0.00120 0.00073 0.00000 0.00000 0.00000 41 4YY 0.01596 -0.00677 0.00000 0.00000 0.00000 42 4ZZ -0.01275 -0.00007 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.01102 0.00112 0.01002 44 4XZ 0.00000 0.00000 -0.00454 0.01204 -0.01799 45 4YZ 0.00497 -0.01936 0.00000 0.00000 0.00000 46 4 C 1S 0.01232 0.00344 0.00000 0.00000 0.00000 47 2S -0.03364 -0.01423 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.01762 0.30986 -0.25591 49 2PY 0.00037 -0.22855 0.00000 0.00000 0.00000 50 2PZ 0.25390 -0.04242 0.00000 0.00000 0.00000 51 3S 0.00398 0.00775 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.01543 0.21100 -0.20898 53 3PY 0.03542 -0.07155 0.00000 0.00000 0.00000 54 3PZ 0.08363 -0.01103 0.00000 0.00000 0.00000 55 4XX -0.00034 -0.00058 0.00000 0.00000 0.00000 56 4YY 0.01275 0.00482 0.00000 0.00000 0.00000 57 4ZZ -0.00642 0.00054 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00665 0.00089 -0.00272 59 4XZ 0.00000 0.00000 -0.01489 -0.01110 0.00105 60 4YZ -0.00326 -0.02026 0.00000 0.00000 0.00000 61 5 C 1S -0.00773 0.00000 0.00000 0.00000 0.00000 62 2S 0.02133 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.28724 0.00000 -0.04624 64 2PY 0.00000 0.27498 0.00000 0.00000 0.00000 65 2PZ -0.16210 0.00000 0.00000 0.00000 0.00000 66 3S 0.00152 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.17209 0.00000 -0.05035 68 3PY 0.00000 0.11787 0.00000 0.00000 0.00000 69 3PZ 0.02658 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00023 0.00000 0.00000 0.00000 0.00000 71 4YY 0.01252 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.01559 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.01964 0.00000 74 4XZ 0.00000 0.00000 -0.01363 0.00000 0.02967 75 4YZ 0.00000 -0.01313 0.00000 0.00000 0.00000 76 6 C 1S 0.01232 -0.00344 0.00000 0.00000 0.00000 77 2S -0.03364 0.01423 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.01762 -0.30986 -0.25591 79 2PY -0.00037 -0.22855 0.00000 0.00000 0.00000 80 2PZ 0.25390 0.04242 0.00000 0.00000 0.00000 81 3S 0.00398 -0.00775 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.01543 -0.21100 -0.20898 83 3PY -0.03542 -0.07155 0.00000 0.00000 0.00000 84 3PZ 0.08363 0.01103 0.00000 0.00000 0.00000 85 4XX -0.00034 0.00058 0.00000 0.00000 0.00000 86 4YY 0.01275 -0.00482 0.00000 0.00000 0.00000 87 4ZZ -0.00642 -0.00054 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00665 0.00089 0.00272 89 4XZ 0.00000 0.00000 -0.01489 0.01110 0.00105 90 4YZ 0.00326 -0.02026 0.00000 0.00000 0.00000 91 7 H 1S 0.07780 -0.13124 0.00000 0.00000 0.00000 92 2S 0.08499 -0.12579 0.00000 0.00000 0.00000 93 8 C 1S 0.02361 0.00000 0.00000 0.00000 0.00000 94 2S -0.05638 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 -0.28430 0.00000 0.41990 96 2PY 0.00000 -0.08677 0.00000 0.00000 0.00000 97 2PZ 0.16107 0.00000 0.00000 0.00000 0.00000 98 3S -0.11553 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 -0.19687 0.00000 0.37966 100 3PY 0.00000 -0.04025 0.00000 0.00000 0.00000 101 3PZ 0.07285 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00043 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00762 0.00000 0.00000 0.00000 0.00000 104 4ZZ -0.00137 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 -0.00280 0.00000 106 4XZ 0.00000 0.00000 0.01349 0.00000 0.00138 107 4YZ 0.00000 -0.01493 0.00000 0.00000 0.00000 108 9 H 1S 0.03421 0.06636 0.00000 0.00000 0.00000 109 2S 0.04193 0.06554 0.00000 0.00000 0.00000 110 10 H 1S 0.03421 -0.06636 0.00000 0.00000 0.00000 111 2S 0.04193 -0.06554 0.00000 0.00000 0.00000 112 11 H 1S 0.07780 0.13124 0.00000 0.00000 0.00000 113 2S 0.08499 0.12579 0.00000 0.00000 0.00000 114 12 H 1S 0.09474 -0.15367 0.00000 0.00000 0.00000 115 2S 0.07727 -0.13459 0.00000 0.00000 0.00000 116 13 H 1S -0.20267 0.00000 0.00000 0.00000 0.00000 117 2S -0.16875 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.09474 0.15367 0.00000 0.00000 0.00000 119 2S 0.07727 0.13459 0.00000 0.00000 0.00000 26 27 28 29 30 (A2)--V (B1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- -0.19821 -0.17549 -0.08028 -0.05344 -0.05060 1 1 C 1S 0.00000 0.00000 0.02667 0.04217 -0.02243 2 2S 0.00000 0.00000 -0.04514 -0.09059 0.03887 3 2PX 0.33062 -0.21407 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.08344 -0.07625 0.11588 5 2PZ 0.00000 0.00000 0.08596 0.01728 -0.02509 6 3S 0.00000 0.00000 -0.46774 -0.51071 0.40751 7 3PX 0.41591 -0.25317 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.08371 -0.35606 0.20911 9 3PZ 0.00000 0.00000 0.11713 0.06436 -0.09589 10 4XX 0.00000 0.00000 -0.00077 -0.00233 -0.00015 11 4YY 0.00000 0.00000 0.01154 0.01252 -0.00075 12 4ZZ 0.00000 0.00000 -0.00793 -0.00376 -0.00211 13 4XY -0.00161 -0.01672 0.00000 0.00000 0.00000 14 4XZ -0.01698 -0.01446 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01791 -0.00809 0.01871 16 2 C 1S 0.00000 0.00000 0.03841 0.01401 0.00000 17 2S 0.00000 0.00000 -0.08816 -0.01901 0.00000 18 2PX 0.00000 0.33034 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.07184 20 2PZ 0.00000 0.00000 0.11751 0.14210 0.00000 21 3S 0.00000 0.00000 -0.33831 -0.48167 0.00000 22 3PX 0.00000 0.42471 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01333 24 3PZ 0.00000 0.00000 0.34304 0.23197 0.00000 25 4XX 0.00000 0.00000 -0.00278 -0.00026 0.00000 26 4YY 0.00000 0.00000 -0.01526 -0.01300 0.00000 27 4ZZ 0.00000 0.00000 0.02520 0.01163 0.00000 28 4XY 0.03256 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01009 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00791 31 3 C 1S 0.00000 0.00000 0.02667 0.04217 0.02243 32 2S 0.00000 0.00000 -0.04514 -0.09059 -0.03887 33 2PX -0.33062 -0.21407 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.08344 0.07625 0.11588 35 2PZ 0.00000 0.00000 0.08596 0.01728 0.02509 36 3S 0.00000 0.00000 -0.46774 -0.51071 -0.40751 37 3PX -0.41591 -0.25317 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.08371 0.35606 0.20911 39 3PZ 0.00000 0.00000 0.11713 0.06436 0.09589 40 4XX 0.00000 0.00000 -0.00077 -0.00233 0.00015 41 4YY 0.00000 0.00000 0.01154 0.01252 0.00075 42 4ZZ 0.00000 0.00000 -0.00793 -0.00376 0.00211 43 4XY -0.00161 0.01672 0.00000 0.00000 0.00000 44 4XZ 0.01698 -0.01446 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01791 0.00809 0.01871 46 4 C 1S 0.00000 0.00000 0.04948 -0.00165 0.00376 47 2S 0.00000 0.00000 -0.11126 0.01206 0.01155 48 2PX 0.31518 -0.09584 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.10923 -0.02425 0.23111 50 2PZ 0.00000 0.00000 -0.07850 0.01676 -0.03103 51 3S 0.00000 0.00000 -0.48196 -0.11976 -0.34352 52 3PX 0.40451 -0.14541 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.41131 -0.37811 0.45050 54 3PZ 0.00000 0.00000 -0.19790 -0.11683 -0.18643 55 4XX 0.00000 0.00000 -0.00324 -0.00014 0.00318 56 4YY 0.00000 0.00000 0.00922 0.01158 0.00219 57 4ZZ 0.00000 0.00000 0.00283 -0.01247 -0.00884 58 4XY 0.00086 0.02031 0.00000 0.00000 0.00000 59 4XZ 0.01992 0.02021 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01350 -0.01231 -0.01724 61 5 C 1S 0.00000 0.00000 0.01204 0.00736 0.00000 62 2S 0.00000 0.00000 -0.00822 -0.05558 0.00000 63 2PX 0.00000 0.39888 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.11451 65 2PZ 0.00000 0.00000 -0.01295 -0.05584 0.00000 66 3S 0.00000 0.00000 -0.51543 0.52933 0.00000 67 3PX 0.00000 0.51688 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 -0.00705 69 3PZ 0.00000 0.00000 0.00514 -0.38920 0.00000 70 4XX 0.00000 0.00000 -0.00046 -0.00375 0.00000 71 4YY 0.00000 0.00000 -0.01687 -0.00749 0.00000 72 4ZZ 0.00000 0.00000 0.01642 0.01565 0.00000 73 4XY -0.03145 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00960 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.03821 76 6 C 1S 0.00000 0.00000 0.04948 -0.00165 -0.00376 77 2S 0.00000 0.00000 -0.11126 0.01206 -0.01155 78 2PX -0.31518 -0.09584 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.10923 0.02425 0.23111 80 2PZ 0.00000 0.00000 -0.07850 0.01676 0.03103 81 3S 0.00000 0.00000 -0.48196 -0.11976 0.34352 82 3PX -0.40451 -0.14541 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.41131 0.37811 0.45050 84 3PZ 0.00000 0.00000 -0.19790 -0.11683 0.18643 85 4XX 0.00000 0.00000 -0.00324 -0.00014 -0.00318 86 4YY 0.00000 0.00000 0.00922 0.01158 -0.00219 87 4ZZ 0.00000 0.00000 0.00283 -0.01247 0.00884 88 4XY 0.00086 -0.02031 0.00000 0.00000 0.00000 89 4XZ -0.01992 0.02021 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.01350 0.01231 -0.01724 91 7 H 1S 0.00000 0.00000 0.06398 0.04821 -0.05147 92 2S 0.00000 0.00000 0.84769 -0.11305 -0.81372 93 8 C 1S 0.00000 0.00000 0.03344 -0.11191 0.00000 94 2S 0.00000 0.00000 -0.06621 0.21269 0.00000 95 2PX 0.00000 -0.27934 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.29359 97 2PZ 0.00000 0.00000 -0.16303 0.16459 0.00000 98 3S 0.00000 0.00000 -0.49558 1.62209 0.00000 99 3PX 0.00000 -0.40555 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.78333 101 3PZ 0.00000 0.00000 -0.50503 0.45411 0.00000 102 4XX 0.00000 0.00000 0.00020 0.00188 0.00000 103 4YY 0.00000 0.00000 0.00829 -0.01437 0.00000 104 4ZZ 0.00000 0.00000 -0.00713 -0.00492 0.00000 105 4XY -0.00705 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.02301 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02035 108 9 H 1S 0.00000 0.00000 0.03137 -0.08403 0.06361 109 2S 0.00000 0.00000 0.54908 -1.08044 0.91532 110 10 H 1S 0.00000 0.00000 0.03137 -0.08403 -0.06361 111 2S 0.00000 0.00000 0.54908 -1.08044 -0.91532 112 11 H 1S 0.00000 0.00000 0.06398 0.04821 0.05147 113 2S 0.00000 0.00000 0.84769 -0.11305 0.81372 114 12 H 1S 0.00000 0.00000 0.06094 0.05236 0.06090 115 2S 0.00000 0.00000 0.54285 0.64965 0.57595 116 13 H 1S 0.00000 0.00000 0.08446 0.03940 0.00000 117 2S 0.00000 0.00000 0.72368 0.56361 0.00000 118 14 H 1S 0.00000 0.00000 0.06094 0.05236 -0.06090 119 2S 0.00000 0.00000 0.54285 0.64965 -0.57595 31 32 33 34 35 (B1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- -0.04094 -0.01433 -0.00183 0.01635 0.02325 1 1 C 1S 0.00000 0.01430 -0.00063 -0.08598 0.07316 2 2S 0.00000 -0.01612 0.01943 0.13201 -0.16535 3 2PX 0.28866 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.06906 -0.13165 0.14101 -0.02693 5 2PZ 0.00000 -0.03465 0.10654 -0.04953 0.13398 6 3S 0.00000 -0.37109 -0.21483 1.64724 -0.63961 7 3PX 0.50493 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.36853 -0.18945 0.51817 -0.47326 9 3PZ 0.00000 0.06839 0.39272 -0.05602 0.76431 10 4XX 0.00000 0.00074 0.00092 -0.00037 -0.00603 11 4YY 0.00000 -0.00150 0.00418 0.00402 0.01902 12 4ZZ 0.00000 0.00299 -0.00703 -0.01323 -0.00137 13 4XY 0.01242 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00786 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00713 -0.00560 -0.00366 0.01450 16 2 C 1S 0.00000 -0.07295 0.00000 0.00000 -0.10383 17 2S 0.00000 0.09890 0.00000 0.00000 0.21657 18 2PX -0.29417 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.01484 -0.09874 0.00000 20 2PZ 0.00000 -0.21314 0.00000 0.00000 -0.01136 21 3S 0.00000 1.53979 0.00000 0.00000 1.16012 22 3PX -0.47622 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10940 -0.50953 0.00000 24 3PZ 0.00000 -0.37474 0.00000 0.00000 -0.59081 25 4XX 0.00000 -0.00272 0.00000 0.00000 0.00726 26 4YY 0.00000 0.00301 0.00000 0.00000 -0.03093 27 4ZZ 0.00000 -0.00796 0.00000 0.00000 0.00373 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01566 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01719 0.01321 0.00000 31 3 C 1S 0.00000 0.01430 0.00063 0.08598 0.07316 32 2S 0.00000 -0.01612 -0.01943 -0.13201 -0.16535 33 2PX 0.28866 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.06906 -0.13165 0.14101 0.02693 35 2PZ 0.00000 -0.03465 -0.10654 0.04953 0.13398 36 3S 0.00000 -0.37109 0.21483 -1.64724 -0.63961 37 3PX 0.50493 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.36853 -0.18945 0.51817 0.47326 39 3PZ 0.00000 0.06839 -0.39272 0.05602 0.76431 40 4XX 0.00000 0.00074 -0.00092 0.00037 -0.00603 41 4YY 0.00000 -0.00150 -0.00418 -0.00402 0.01902 42 4ZZ 0.00000 0.00299 0.00703 0.01323 -0.00137 43 4XY -0.01242 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00786 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00713 -0.00560 -0.00366 -0.01450 46 4 C 1S 0.00000 0.05731 -0.06775 -0.06321 -0.01594 47 2S 0.00000 -0.10175 0.11624 0.11387 0.07012 48 2PX -0.28668 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.04432 -0.07680 -0.08511 -0.08327 50 2PZ 0.00000 -0.14936 0.10355 -0.01816 0.02176 51 3S 0.00000 -0.85964 1.12495 0.99015 -0.37781 52 3PX -0.51124 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.18913 -0.18340 -0.47307 -0.67467 54 3PZ 0.00000 -0.52561 0.19894 -0.22700 0.19483 55 4XX 0.00000 -0.00152 0.00338 0.00144 0.00525 56 4YY 0.00000 0.02587 -0.00119 0.00377 -0.00401 57 4ZZ 0.00000 -0.01642 -0.01276 -0.01252 -0.00750 58 4XY 0.01735 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.01043 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00559 0.00235 -0.00885 0.00812 61 5 C 1S 0.00000 -0.05162 0.00000 0.00000 -0.03417 62 2S 0.00000 0.09410 0.00000 0.00000 0.00417 63 2PX 0.36059 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.10797 0.10251 0.00000 65 2PZ 0.00000 -0.17857 0.00000 0.00000 0.08219 66 3S 0.00000 0.66271 0.00000 0.00000 1.33751 67 3PX 0.56358 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.27931 0.05518 0.00000 69 3PZ 0.00000 -0.25991 0.00000 0.00000 -0.12993 70 4XX 0.00000 0.00288 0.00000 0.00000 -0.00600 71 4YY 0.00000 -0.03084 0.00000 0.00000 0.01161 72 4ZZ 0.00000 0.01874 0.00000 0.00000 -0.00464 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00908 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.02837 0.01134 0.00000 76 6 C 1S 0.00000 0.05731 0.06775 0.06321 -0.01594 77 2S 0.00000 -0.10175 -0.11624 -0.11387 0.07012 78 2PX -0.28668 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.04432 -0.07680 -0.08511 0.08327 80 2PZ 0.00000 -0.14936 -0.10355 0.01816 0.02176 81 3S 0.00000 -0.85964 -1.12495 -0.99015 -0.37781 82 3PX -0.51124 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.18913 -0.18340 -0.47307 0.67467 84 3PZ 0.00000 -0.52561 -0.19894 0.22700 0.19483 85 4XX 0.00000 -0.00152 -0.00338 -0.00144 0.00525 86 4YY 0.00000 0.02587 0.00119 -0.00377 -0.00401 87 4ZZ 0.00000 -0.01642 0.01276 0.01252 -0.00750 88 4XY -0.01735 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.01043 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00559 0.00235 -0.00885 -0.00812 91 7 H 1S 0.00000 0.07106 0.04656 0.02323 -0.06702 92 2S 0.00000 0.94559 0.87226 0.77877 -0.66898 93 8 C 1S 0.00000 -0.04091 0.00000 0.00000 0.05310 94 2S 0.00000 0.08290 0.00000 0.00000 -0.07033 95 2PX -0.08106 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.29200 -0.11592 0.00000 97 2PZ 0.00000 0.02253 0.00000 0.00000 -0.04922 98 3S 0.00000 0.52120 0.00000 0.00000 -0.84607 99 3PX -0.29382 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.84434 -0.18740 0.00000 101 3PZ 0.00000 0.07195 0.00000 0.00000 0.21331 102 4XX 0.00000 0.00489 0.00000 0.00000 0.00028 103 4YY 0.00000 -0.00837 0.00000 0.00000 -0.00112 104 4ZZ 0.00000 -0.00517 0.00000 0.00000 0.01030 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ -0.02500 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.02989 -0.02043 0.00000 108 9 H 1S 0.00000 -0.02979 0.10753 0.04968 0.03151 109 2S 0.00000 -0.31339 1.03748 -0.20998 0.34969 110 10 H 1S 0.00000 -0.02979 -0.10753 -0.04968 0.03151 111 2S 0.00000 -0.31339 -1.03748 0.20998 0.34969 112 11 H 1S 0.00000 0.07106 -0.04656 -0.02323 -0.06702 113 2S 0.00000 0.94559 -0.87226 -0.77877 -0.66898 114 12 H 1S 0.00000 -0.02091 -0.01521 0.03453 0.06052 115 2S 0.00000 -0.22400 -0.56529 1.22646 1.17956 116 13 H 1S 0.00000 -0.06275 0.00000 0.00000 -0.04180 117 2S 0.00000 -1.22325 0.00000 0.00000 -1.05763 118 14 H 1S 0.00000 -0.02091 0.01521 -0.03453 0.06052 119 2S 0.00000 -0.22400 0.56529 -1.22646 1.17956 36 37 38 39 40 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.05687 0.11145 0.11893 0.14846 0.16913 1 1 C 1S 0.00130 -0.06896 -0.00957 -0.02500 -0.04158 2 2S 0.04649 0.06925 0.00209 0.03554 0.09875 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.08406 -0.19954 0.18721 -0.11133 -0.05484 5 2PZ -0.01400 0.00270 0.17646 0.14504 0.16342 6 3S -0.89480 2.19122 0.73472 0.54145 0.35537 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.76171 -0.90944 1.06677 -0.31667 -0.02457 9 3PZ -0.27884 0.17588 1.28136 1.38482 0.34414 10 4XX 0.00525 0.00201 0.00000 -0.00090 0.00861 11 4YY 0.01490 0.00672 0.03441 0.01690 -0.00810 12 4ZZ -0.02417 -0.01756 -0.03187 -0.01846 -0.01202 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 0.01724 -0.02696 -0.00175 0.03100 -0.00964 16 2 C 1S -0.01515 0.00000 -0.06959 0.00000 0.01520 17 2S -0.00904 0.00000 0.07169 0.00000 -0.04076 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.27542 0.00000 0.20114 0.00000 20 2PZ 0.27565 0.00000 0.15288 0.00000 -0.12790 21 3S 0.70718 0.00000 2.18135 0.00000 0.09770 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -1.72361 0.00000 0.35061 0.00000 24 3PZ 1.36233 0.00000 0.69005 0.00000 -0.41830 25 4XX -0.00261 0.00000 0.00386 0.00000 -0.00432 26 4YY 0.00062 0.00000 -0.04052 0.00000 -0.00418 27 4ZZ -0.00228 0.00000 0.02782 0.00000 0.01516 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 0.04733 0.00000 0.02545 0.00000 31 3 C 1S 0.00130 0.06896 -0.00957 0.02500 -0.04158 32 2S 0.04649 -0.06925 0.00209 -0.03554 0.09875 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.08406 -0.19954 -0.18721 -0.11133 0.05484 35 2PZ -0.01400 -0.00270 0.17646 -0.14504 0.16342 36 3S -0.89480 -2.19122 0.73472 -0.54145 0.35537 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.76171 -0.90944 -1.06677 -0.31667 0.02457 39 3PZ -0.27884 -0.17588 1.28136 -1.38482 0.34414 40 4XX 0.00525 -0.00201 0.00000 0.00090 0.00861 41 4YY 0.01490 -0.00672 0.03441 -0.01690 -0.00810 42 4ZZ -0.02417 0.01756 -0.03187 0.01846 -0.01202 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 -0.01724 -0.02696 0.00175 0.03100 0.00964 46 4 C 1S 0.04840 0.00515 0.03891 -0.07159 0.00934 47 2S -0.11855 0.02631 -0.04696 0.05978 -0.02593 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.16588 0.04160 0.06452 0.19672 0.18280 50 2PZ 0.00537 -0.16729 0.19158 -0.10158 0.11547 51 3S -0.20439 -0.52482 -1.27350 2.37508 0.07114 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.26264 -0.07808 0.21929 1.08259 1.23093 54 3PZ -0.76493 -1.38920 1.30232 -0.47163 0.08437 55 4XX -0.00564 0.00056 -0.00150 0.00345 -0.00207 56 4YY 0.02062 0.00978 -0.01199 0.00457 -0.03517 57 4ZZ -0.00550 -0.01046 0.02042 -0.01597 0.03688 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 0.02169 0.03421 0.01393 -0.02073 -0.00168 61 5 C 1S -0.14313 0.00000 0.04087 0.00000 -0.01573 62 2S 0.21084 0.00000 -0.02023 0.00000 0.02373 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.27129 0.00000 0.30693 0.00000 65 2PZ -0.01006 0.00000 -0.11565 0.00000 0.38531 66 3S 3.03835 0.00000 -2.02208 0.00000 0.90625 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -1.45712 0.00000 1.83563 0.00000 69 3PZ 0.85403 0.00000 -1.14114 0.00000 3.02419 70 4XX 0.00614 0.00000 0.00376 0.00000 -0.00565 71 4YY -0.01887 0.00000 0.03058 0.00000 0.03246 72 4ZZ -0.00802 0.00000 -0.03767 0.00000 -0.02144 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 0.00969 0.00000 0.02944 0.00000 76 6 C 1S 0.04840 -0.00515 0.03891 0.07159 0.00934 77 2S -0.11855 -0.02631 -0.04696 -0.05978 -0.02593 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.16588 0.04160 -0.06452 0.19672 -0.18280 80 2PZ 0.00537 0.16729 0.19158 0.10158 0.11547 81 3S -0.20439 0.52482 -1.27350 -2.37508 0.07114 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.26264 -0.07808 -0.21929 1.08259 -1.23093 84 3PZ -0.76493 1.38920 1.30232 0.47163 0.08437 85 4XX -0.00564 -0.00056 -0.00150 -0.00345 -0.00207 86 4YY 0.02062 -0.00978 -0.01199 -0.00457 -0.03517 87 4ZZ -0.00550 0.01046 0.02042 0.01597 0.03688 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 -0.02169 0.03421 -0.01393 -0.02073 0.00168 91 7 H 1S 0.01286 0.06143 -0.06101 -0.07642 -0.00199 92 2S 0.12856 -0.68512 -0.11345 -0.56740 0.93949 93 8 C 1S 0.06447 0.00000 -0.02991 0.00000 0.05042 94 2S -0.05230 0.00000 -0.07192 0.00000 -0.01049 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00677 0.00000 -0.22361 0.00000 97 2PZ 0.06515 0.00000 0.14886 0.00000 0.23407 98 3S -1.76907 0.00000 1.68061 0.00000 -2.25826 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.54017 0.00000 -1.14723 0.00000 101 3PZ 1.27174 0.00000 -1.08060 0.00000 2.45307 102 4XX 0.00630 0.00000 -0.01073 0.00000 0.00026 103 4YY -0.02507 0.00000 0.02257 0.00000 -0.03299 104 4ZZ 0.02591 0.00000 -0.01300 0.00000 0.04107 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00124 0.00000 -0.04079 0.00000 108 9 H 1S -0.00126 0.00712 0.01629 0.07013 -0.09932 109 2S 0.06328 0.34196 -0.14351 -0.95919 -0.62338 110 10 H 1S -0.00126 -0.00712 0.01629 -0.07013 -0.09932 111 2S 0.06328 -0.34196 -0.14351 0.95919 -0.62338 112 11 H 1S 0.01286 -0.06143 -0.06101 0.07642 -0.00199 113 2S 0.12856 0.68512 -0.11345 0.56740 0.93949 114 12 H 1S -0.04959 -0.09860 0.05213 0.04366 0.00668 115 2S -0.56845 -0.38464 -0.40506 -0.74494 0.17447 116 13 H 1S 0.04228 0.00000 0.11988 0.00000 0.05762 117 2S 1.24966 0.00000 0.24269 0.00000 -0.42551 118 14 H 1S -0.04959 0.09860 0.05213 -0.04366 0.00668 119 2S -0.56845 0.38464 -0.40506 0.74494 0.17447 41 42 43 44 45 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.26786 0.29775 0.31228 0.33580 0.34490 1 1 C 1S -0.01179 0.05019 0.00000 -0.06649 -0.02201 2 2S -0.01081 -0.18719 0.00000 -0.18481 0.08706 3 2PX 0.00000 0.00000 0.25204 0.00000 0.00000 4 2PY -0.17461 0.21641 0.00000 0.06648 -0.09000 5 2PZ -0.32839 -0.16657 0.00000 0.00293 0.03089 6 3S 0.11029 -1.81804 0.00000 2.60997 0.01214 7 3PX 0.00000 0.00000 -0.13667 0.00000 0.00000 8 3PY -0.65417 1.28887 0.00000 -1.54938 -1.46549 9 3PZ -0.72988 -0.58247 0.00000 1.11731 -2.27247 10 4XX 0.00129 -0.00576 0.00000 0.00929 0.01235 11 4YY 0.02827 0.00977 0.00000 -0.00557 -0.02829 12 4ZZ -0.03138 -0.03172 0.00000 -0.03784 0.00774 13 4XY 0.00000 0.00000 -0.00844 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01628 0.00000 0.00000 15 4YZ 0.00408 -0.03894 0.00000 -0.03958 -0.02214 16 2 C 1S 0.00000 -0.05621 0.00000 0.06168 0.00000 17 2S 0.00000 -0.10280 0.00000 -0.31597 0.00000 18 2PX 0.00000 0.00000 0.29034 0.00000 0.00000 19 2PY 0.07683 0.00000 0.00000 0.00000 -0.51096 20 2PZ 0.00000 -0.02236 0.00000 -0.33000 0.00000 21 3S 0.00000 2.21713 0.00000 -1.85715 0.00000 22 3PX 0.00000 0.00000 -0.21963 0.00000 0.00000 23 3PY -1.77411 0.00000 0.00000 0.00000 -2.17069 24 3PZ 0.00000 1.59703 0.00000 -1.48630 0.00000 25 4XX 0.00000 0.00282 0.00000 -0.00973 0.00000 26 4YY 0.00000 -0.03582 0.00000 -0.07079 0.00000 27 4ZZ 0.00000 0.01128 0.00000 0.03856 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00298 0.00000 0.00000 30 4YZ 0.04788 0.00000 0.00000 0.00000 0.00442 31 3 C 1S 0.01179 0.05019 0.00000 -0.06649 0.02201 32 2S 0.01081 -0.18719 0.00000 -0.18481 -0.08706 33 2PX 0.00000 0.00000 0.25204 0.00000 0.00000 34 2PY -0.17461 -0.21641 0.00000 -0.06648 -0.09000 35 2PZ 0.32839 -0.16657 0.00000 0.00293 -0.03089 36 3S -0.11029 -1.81804 0.00000 2.60997 -0.01214 37 3PX 0.00000 0.00000 -0.13667 0.00000 0.00000 38 3PY -0.65417 -1.28887 0.00000 1.54938 -1.46549 39 3PZ 0.72988 -0.58247 0.00000 1.11731 2.27247 40 4XX -0.00129 -0.00576 0.00000 0.00929 -0.01235 41 4YY -0.02827 0.00977 0.00000 -0.00557 0.02829 42 4ZZ 0.03138 -0.03172 0.00000 -0.03784 -0.00774 43 4XY 0.00000 0.00000 0.00844 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01628 0.00000 0.00000 45 4YZ 0.00408 0.03894 0.00000 0.03958 -0.02214 46 4 C 1S 0.00164 -0.06868 0.00000 0.06503 -0.02991 47 2S -0.07187 0.03807 0.00000 -0.31459 -0.02332 48 2PX 0.00000 0.00000 0.45760 0.00000 0.00000 49 2PY -0.12382 0.16224 0.00000 -0.31233 0.25758 50 2PZ -0.21913 0.17729 0.00000 0.12115 0.22787 51 3S 0.65525 1.78290 0.00000 -1.97883 -0.02349 52 3PX 0.00000 0.00000 -0.39961 0.00000 0.00000 53 3PY 1.07632 1.23251 0.00000 -1.11489 1.14477 54 3PZ 1.72881 -0.93312 0.00000 1.09779 1.84252 55 4XX -0.01099 0.01061 0.00000 -0.01383 0.02409 56 4YY -0.03663 0.00656 0.00000 0.00898 -0.02493 57 4ZZ 0.04428 -0.03133 0.00000 -0.03198 -0.03685 58 4XY 0.00000 0.00000 0.00802 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01310 0.00000 0.00000 60 4YZ 0.00314 -0.03888 0.00000 -0.05253 -0.00642 61 5 C 1S 0.00000 0.10619 0.00000 -0.05473 0.00000 62 2S 0.00000 -0.15820 0.00000 -0.17562 0.00000 63 2PX 0.00000 0.00000 0.35791 0.00000 0.00000 64 2PY 0.19808 0.00000 0.00000 0.00000 0.47230 65 2PZ 0.00000 0.26153 0.00000 0.05552 0.00000 66 3S 0.00000 -1.05582 0.00000 1.64009 0.00000 67 3PX 0.00000 0.00000 -0.10676 0.00000 0.00000 68 3PY 1.96765 0.00000 0.00000 0.00000 2.42704 69 3PZ 0.00000 1.53866 0.00000 -1.81390 0.00000 70 4XX 0.00000 -0.05379 0.00000 0.01985 0.00000 71 4YY 0.00000 0.00069 0.00000 -0.08132 0.00000 72 4ZZ 0.00000 0.09886 0.00000 0.00986 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.01745 0.00000 0.00000 75 4YZ -0.06638 0.00000 0.00000 0.00000 0.05178 76 6 C 1S -0.00164 -0.06868 0.00000 0.06503 0.02991 77 2S 0.07187 0.03807 0.00000 -0.31459 0.02332 78 2PX 0.00000 0.00000 0.45760 0.00000 0.00000 79 2PY -0.12382 -0.16224 0.00000 0.31233 0.25758 80 2PZ 0.21913 0.17729 0.00000 0.12115 -0.22787 81 3S -0.65525 1.78290 0.00000 -1.97883 0.02349 82 3PX 0.00000 0.00000 -0.39961 0.00000 0.00000 83 3PY 1.07632 -1.23251 0.00000 1.11489 1.14477 84 3PZ -1.72881 -0.93312 0.00000 1.09779 -1.84252 85 4XX 0.01099 0.01061 0.00000 -0.01383 -0.02409 86 4YY 0.03663 0.00656 0.00000 0.00898 0.02493 87 4ZZ -0.04428 -0.03133 0.00000 -0.03198 0.03685 88 4XY 0.00000 0.00000 -0.00802 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.01310 0.00000 0.00000 90 4YZ 0.00314 0.03888 0.00000 0.05253 -0.00642 91 7 H 1S 0.05446 0.04340 0.00000 0.22225 0.12247 92 2S 0.05578 0.55413 0.00000 -0.86956 -0.06668 93 8 C 1S 0.00000 -0.01721 0.00000 0.01153 0.00000 94 2S 0.00000 0.31597 0.00000 -0.08694 0.00000 95 2PX 0.00000 0.00000 0.56411 0.00000 0.00000 96 2PY 0.27641 0.00000 0.00000 0.00000 0.01766 97 2PZ 0.00000 -0.49257 0.00000 -0.09305 0.00000 98 3S 0.00000 -1.09719 0.00000 0.83767 0.00000 99 3PX 0.00000 0.00000 -0.55783 0.00000 0.00000 100 3PY -0.95842 0.00000 0.00000 0.00000 -0.97295 101 3PZ 0.00000 1.10951 0.00000 -0.07753 0.00000 102 4XX 0.00000 0.01599 0.00000 0.00530 0.00000 103 4YY 0.00000 -0.00654 0.00000 -0.02041 0.00000 104 4ZZ 0.00000 0.00673 0.00000 0.01185 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.02361 0.00000 0.00000 107 4YZ 0.06764 0.00000 0.00000 0.00000 -0.04518 108 9 H 1S -0.19647 -0.05903 0.00000 -0.02639 0.07247 109 2S -0.29417 -0.04393 0.00000 -0.01667 -0.71321 110 10 H 1S 0.19647 -0.05903 0.00000 -0.02639 -0.07247 111 2S 0.29417 -0.04393 0.00000 -0.01667 0.71321 112 11 H 1S -0.05446 0.04340 0.00000 0.22225 -0.12247 113 2S -0.05578 0.55413 0.00000 -0.86956 0.06668 114 12 H 1S -0.02136 0.15147 0.00000 0.05814 0.02941 115 2S -0.01259 -0.79455 0.00000 0.59774 -0.08018 116 13 H 1S 0.00000 0.06067 0.00000 0.21514 0.00000 117 2S 0.00000 0.51751 0.00000 -0.84591 0.00000 118 14 H 1S 0.02136 0.15147 0.00000 0.05814 -0.02941 119 2S 0.01259 -0.79455 0.00000 0.59774 0.08018 46 47 48 49 50 (B1)--V (A1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.35805 0.36868 0.39049 0.40227 0.41658 1 1 C 1S 0.00000 0.05062 -0.04317 0.00000 -0.06464 2 2S 0.00000 -0.33692 -0.15694 0.00000 -0.19491 3 2PX 0.42617 0.00000 0.00000 0.45082 0.00000 4 2PY 0.00000 0.20536 -0.31450 0.00000 -0.03687 5 2PZ 0.00000 0.00762 -0.28900 0.00000 0.14065 6 3S 0.00000 -1.36099 0.57700 0.00000 -0.09552 7 3PX -0.39134 0.00000 0.00000 -0.41261 0.00000 8 3PY 0.00000 0.75711 0.05775 0.00000 0.28526 9 3PZ 0.00000 -1.01532 0.60983 0.00000 0.45529 10 4XX 0.00000 -0.00058 0.04117 0.00000 0.06940 11 4YY 0.00000 -0.02403 -0.06745 0.00000 -0.08781 12 4ZZ 0.00000 -0.01547 -0.04088 0.00000 -0.10579 13 4XY -0.01875 0.00000 0.00000 -0.02477 0.00000 14 4XZ -0.00731 0.00000 0.00000 0.03791 0.00000 15 4YZ 0.00000 0.00938 0.00702 0.00000 -0.02137 16 2 C 1S 0.00000 -0.05753 0.06119 0.00000 0.00000 17 2S 0.00000 -0.19819 -0.26264 0.00000 0.00000 18 2PX 0.48968 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.63643 20 2PZ 0.00000 0.09120 -0.17967 0.00000 0.00000 21 3S 0.00000 1.33857 0.08283 0.00000 0.00000 22 3PX -0.38895 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 1.53252 24 3PZ 0.00000 0.91550 -0.33051 0.00000 0.00000 25 4XX 0.00000 0.04137 -0.03747 0.00000 0.00000 26 4YY 0.00000 -0.06022 0.07812 0.00000 0.00000 27 4ZZ 0.00000 -0.04894 -0.01450 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.02522 0.00000 29 4XZ 0.02852 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01943 31 3 C 1S 0.00000 0.05062 -0.04317 0.00000 0.06464 32 2S 0.00000 -0.33692 -0.15694 0.00000 0.19491 33 2PX 0.42617 0.00000 0.00000 -0.45082 0.00000 34 2PY 0.00000 -0.20536 0.31450 0.00000 -0.03687 35 2PZ 0.00000 0.00762 -0.28900 0.00000 -0.14065 36 3S 0.00000 -1.36099 0.57700 0.00000 0.09552 37 3PX -0.39134 0.00000 0.00000 0.41261 0.00000 38 3PY 0.00000 -0.75711 -0.05775 0.00000 0.28526 39 3PZ 0.00000 -1.01532 0.60983 0.00000 -0.45529 40 4XX 0.00000 -0.00058 0.04117 0.00000 -0.06940 41 4YY 0.00000 -0.02403 -0.06745 0.00000 0.08781 42 4ZZ 0.00000 -0.01547 -0.04088 0.00000 0.10579 43 4XY 0.01875 0.00000 0.00000 -0.02477 0.00000 44 4XZ -0.00731 0.00000 0.00000 -0.03791 0.00000 45 4YZ 0.00000 -0.00938 -0.00702 0.00000 -0.02137 46 4 C 1S 0.00000 -0.04197 -0.01614 0.00000 -0.01642 47 2S 0.00000 -0.39132 -0.24069 0.00000 0.26667 48 2PX 0.02688 0.00000 0.00000 -0.58071 0.00000 49 2PY 0.00000 -0.15463 0.20271 0.00000 -0.07907 50 2PZ 0.00000 -0.19884 0.25110 0.00000 -0.41323 51 3S 0.00000 2.23950 -0.33835 0.00000 0.14840 52 3PX 0.09058 0.00000 0.00000 0.62046 0.00000 53 3PY 0.00000 1.17185 -0.68560 0.00000 0.07904 54 3PZ 0.00000 -0.74785 -0.13393 0.00000 0.12503 55 4XX 0.00000 0.02535 0.03908 0.00000 -0.00181 56 4YY 0.00000 -0.05768 -0.06325 0.00000 0.04413 57 4ZZ 0.00000 -0.03827 -0.05354 0.00000 -0.01420 58 4XY -0.00627 0.00000 0.00000 -0.02860 0.00000 59 4XZ -0.00193 0.00000 0.00000 0.03610 0.00000 60 4YZ 0.00000 0.02022 0.00660 0.00000 0.00259 61 5 C 1S 0.00000 -0.01652 0.02063 0.00000 0.00000 62 2S 0.00000 -0.55435 -0.32149 0.00000 0.00000 63 2PX 0.01651 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.10109 65 2PZ 0.00000 0.08468 0.09148 0.00000 0.00000 66 3S 0.00000 -0.28959 1.00417 0.00000 0.00000 67 3PX -0.20160 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.09659 69 3PZ 0.00000 1.83507 -0.44308 0.00000 0.00000 70 4XX 0.00000 0.05283 -0.02090 0.00000 0.00000 71 4YY 0.00000 -0.10439 0.04275 0.00000 0.00000 72 4ZZ 0.00000 -0.10411 -0.03057 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.02346 0.00000 74 4XZ -0.01796 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01692 76 6 C 1S 0.00000 -0.04197 -0.01614 0.00000 0.01642 77 2S 0.00000 -0.39132 -0.24069 0.00000 -0.26667 78 2PX 0.02688 0.00000 0.00000 0.58071 0.00000 79 2PY 0.00000 0.15463 -0.20271 0.00000 -0.07907 80 2PZ 0.00000 -0.19884 0.25110 0.00000 0.41323 81 3S 0.00000 2.23950 -0.33835 0.00000 -0.14840 82 3PX 0.09058 0.00000 0.00000 -0.62046 0.00000 83 3PY 0.00000 -1.17185 0.68560 0.00000 0.07904 84 3PZ 0.00000 -0.74785 -0.13393 0.00000 -0.12503 85 4XX 0.00000 0.02535 0.03908 0.00000 0.00181 86 4YY 0.00000 -0.05768 -0.06325 0.00000 -0.04413 87 4ZZ 0.00000 -0.03827 -0.05354 0.00000 0.01420 88 4XY 0.00627 0.00000 0.00000 -0.02860 0.00000 89 4XZ -0.00193 0.00000 0.00000 -0.03610 0.00000 90 4YZ 0.00000 -0.02022 -0.00660 0.00000 0.00259 91 7 H 1S 0.00000 -0.19926 -0.25768 0.00000 -0.04231 92 2S 0.00000 0.56940 -0.18114 0.00000 -0.02215 93 8 C 1S 0.00000 0.00167 -0.00175 0.00000 0.00000 94 2S 0.00000 -0.37142 -0.02433 0.00000 0.00000 95 2PX -0.71187 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.02853 97 2PZ 0.00000 0.30726 0.02007 0.00000 0.00000 98 3S 0.00000 -0.60609 0.07412 0.00000 0.00000 99 3PX 0.81820 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 -0.06265 101 3PZ 0.00000 0.46262 -0.22694 0.00000 0.00000 102 4XX 0.00000 0.02042 -0.00128 0.00000 0.00000 103 4YY 0.00000 -0.05035 0.01379 0.00000 0.00000 104 4ZZ 0.00000 -0.03186 -0.01201 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 -0.02078 0.00000 106 4XZ 0.01300 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.03715 108 9 H 1S 0.00000 -0.14244 0.03369 0.00000 -0.08774 109 2S 0.00000 -0.11992 0.07047 0.00000 0.06537 110 10 H 1S 0.00000 -0.14244 0.03369 0.00000 0.08774 111 2S 0.00000 -0.11992 0.07047 0.00000 -0.06537 112 11 H 1S 0.00000 -0.19926 -0.25768 0.00000 0.04231 113 2S 0.00000 0.56940 -0.18114 0.00000 0.02215 114 12 H 1S 0.00000 -0.02006 -0.27530 0.00000 0.32125 115 2S 0.00000 -0.50467 0.19508 0.00000 -0.04061 116 13 H 1S 0.00000 -0.23253 0.05918 0.00000 0.00000 117 2S 0.00000 0.34978 -0.16299 0.00000 0.00000 118 14 H 1S 0.00000 -0.02006 -0.27530 0.00000 -0.32125 119 2S 0.00000 -0.50467 0.19508 0.00000 0.04061 51 52 53 54 55 (A1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 0.42634 0.43102 0.44541 0.45432 0.47129 1 1 C 1S -0.02711 0.00804 0.00000 -0.03045 0.00000 2 2S -0.34495 -0.27994 0.00000 0.01008 0.00000 3 2PX 0.00000 0.00000 0.01238 0.00000 -0.60073 4 2PY 0.21956 -0.13579 0.00000 0.02926 0.00000 5 2PZ 0.32463 -0.42383 0.00000 0.14052 0.00000 6 3S 0.82267 0.24803 0.00000 0.67957 0.00000 7 3PX 0.00000 0.00000 -0.11134 0.00000 0.95736 8 3PY -0.49690 -0.34436 0.00000 -0.43953 0.00000 9 3PZ -0.27581 -0.56616 0.00000 0.28434 0.00000 10 4XX 0.03238 0.00446 0.00000 0.01674 0.00000 11 4YY -0.05107 -0.05194 0.00000 -0.01649 0.00000 12 4ZZ -0.06764 0.01049 0.00000 -0.01693 0.00000 13 4XY 0.00000 0.00000 0.02731 0.00000 0.02116 14 4XZ 0.00000 0.00000 0.01709 0.00000 0.00090 15 4YZ 0.02422 0.00798 0.00000 0.03246 0.00000 16 2 C 1S -0.04055 0.00000 0.00000 -0.00501 0.00000 17 2S -0.51506 0.00000 0.00000 -0.07032 0.00000 18 2PX 0.00000 0.00000 -0.71502 0.00000 0.00000 19 2PY 0.00000 -0.15153 0.00000 0.00000 0.00000 20 2PZ 0.00467 0.00000 0.00000 0.03069 0.00000 21 3S 0.02967 0.00000 0.00000 -0.40634 0.00000 22 3PX 0.00000 0.00000 0.97400 0.00000 0.00000 23 3PY 0.00000 -0.98014 0.00000 0.00000 0.00000 24 3PZ -0.40930 0.00000 0.00000 -0.50198 0.00000 25 4XX 0.07143 0.00000 0.00000 0.02042 0.00000 26 4YY -0.11123 0.00000 0.00000 -0.00971 0.00000 27 4ZZ -0.12062 0.00000 0.00000 -0.05438 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.02716 29 4XZ 0.00000 0.00000 -0.04586 0.00000 0.00000 30 4YZ 0.00000 0.01936 0.00000 0.00000 0.00000 31 3 C 1S -0.02711 -0.00804 0.00000 -0.03045 0.00000 32 2S -0.34495 0.27994 0.00000 0.01008 0.00000 33 2PX 0.00000 0.00000 0.01238 0.00000 0.60073 34 2PY -0.21956 -0.13579 0.00000 -0.02926 0.00000 35 2PZ 0.32463 0.42383 0.00000 0.14052 0.00000 36 3S 0.82267 -0.24803 0.00000 0.67957 0.00000 37 3PX 0.00000 0.00000 -0.11134 0.00000 -0.95736 38 3PY 0.49690 -0.34436 0.00000 0.43953 0.00000 39 3PZ -0.27581 0.56616 0.00000 0.28434 0.00000 40 4XX 0.03238 -0.00446 0.00000 0.01674 0.00000 41 4YY -0.05107 0.05194 0.00000 -0.01649 0.00000 42 4ZZ -0.06764 -0.01049 0.00000 -0.01693 0.00000 43 4XY 0.00000 0.00000 -0.02731 0.00000 0.02116 44 4XZ 0.00000 0.00000 0.01709 0.00000 -0.00090 45 4YZ -0.02422 0.00798 0.00000 -0.03246 0.00000 46 4 C 1S 0.02743 0.05544 0.00000 0.02394 0.00000 47 2S 0.02889 0.29246 0.00000 0.05636 0.00000 48 2PX 0.00000 0.00000 0.43193 0.00000 -0.47724 49 2PY 0.11662 0.05112 0.00000 0.07144 0.00000 50 2PZ 0.21663 0.21353 0.00000 0.10702 0.00000 51 3S -0.33973 -0.52056 0.00000 -0.55482 0.00000 52 3PX 0.00000 0.00000 -0.49645 0.00000 0.82989 53 3PY -0.46034 0.44272 0.00000 -0.35304 0.00000 54 3PZ -0.03033 0.71663 0.00000 0.24536 0.00000 55 4XX -0.01762 -0.05995 0.00000 -0.01952 0.00000 56 4YY 0.00423 0.08335 0.00000 0.02812 0.00000 57 4ZZ 0.04924 0.10391 0.00000 0.02080 0.00000 58 4XY 0.00000 0.00000 0.02278 0.00000 -0.01212 59 4XZ 0.00000 0.00000 0.00239 0.00000 -0.00823 60 4YZ 0.01412 -0.00590 0.00000 0.00329 0.00000 61 5 C 1S 0.00977 0.00000 0.00000 0.03647 0.00000 62 2S 0.38571 0.00000 0.00000 -0.22692 0.00000 63 2PX 0.00000 0.00000 0.18529 0.00000 0.00000 64 2PY 0.00000 -0.36715 0.00000 0.00000 0.00000 65 2PZ 0.03755 0.00000 0.00000 -0.62477 0.00000 66 3S -0.18749 0.00000 0.00000 0.89020 0.00000 67 3PX 0.00000 0.00000 -0.15724 0.00000 0.00000 68 3PY 0.00000 1.34417 0.00000 0.00000 0.00000 69 3PZ -0.47360 0.00000 0.00000 0.48633 0.00000 70 4XX -0.02400 0.00000 0.00000 -0.03952 0.00000 71 4YY 0.08026 0.00000 0.00000 -0.01194 0.00000 72 4ZZ 0.03869 0.00000 0.00000 0.08575 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00890 74 4XZ 0.00000 0.00000 -0.04383 0.00000 0.00000 75 4YZ 0.00000 0.01663 0.00000 0.00000 0.00000 76 6 C 1S 0.02743 -0.05544 0.00000 0.02394 0.00000 77 2S 0.02889 -0.29246 0.00000 0.05636 0.00000 78 2PX 0.00000 0.00000 0.43193 0.00000 0.47724 79 2PY -0.11662 0.05112 0.00000 -0.07144 0.00000 80 2PZ 0.21663 -0.21353 0.00000 0.10702 0.00000 81 3S -0.33973 0.52056 0.00000 -0.55482 0.00000 82 3PX 0.00000 0.00000 -0.49645 0.00000 -0.82989 83 3PY 0.46034 0.44272 0.00000 0.35304 0.00000 84 3PZ -0.03033 -0.71663 0.00000 0.24536 0.00000 85 4XX -0.01762 0.05995 0.00000 -0.01952 0.00000 86 4YY 0.00423 -0.08335 0.00000 0.02812 0.00000 87 4ZZ 0.04924 -0.10391 0.00000 0.02080 0.00000 88 4XY 0.00000 0.00000 -0.02278 0.00000 -0.01212 89 4XZ 0.00000 0.00000 0.00239 0.00000 0.00823 90 4YZ -0.01412 -0.00590 0.00000 -0.00329 0.00000 91 7 H 1S 0.04281 -0.34715 0.00000 0.02295 0.00000 92 2S -0.11967 0.00159 0.00000 -0.20385 0.00000 93 8 C 1S 0.01602 0.00000 0.00000 -0.07598 0.00000 94 2S 0.30700 0.00000 0.00000 -0.30336 0.00000 95 2PX 0.00000 0.00000 -0.45471 0.00000 0.00000 96 2PY 0.00000 -0.13464 0.00000 0.00000 0.00000 97 2PZ 0.02219 0.00000 0.00000 -0.50279 0.00000 98 3S -0.26108 0.00000 0.00000 0.71054 0.00000 99 3PX 0.00000 0.00000 0.61360 0.00000 0.00000 100 3PY 0.00000 0.04120 0.00000 0.00000 0.00000 101 3PZ -0.42499 0.00000 0.00000 0.94860 0.00000 102 4XX -0.03644 0.00000 0.00000 0.09693 0.00000 103 4YY 0.06548 0.00000 0.00000 -0.10471 0.00000 104 4ZZ 0.04304 0.00000 0.00000 -0.15513 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 -0.03255 106 4XZ 0.00000 0.00000 0.01944 0.00000 0.00000 107 4YZ 0.00000 -0.06140 0.00000 0.00000 0.00000 108 9 H 1S 0.20247 0.21072 0.00000 -0.45666 0.00000 109 2S 0.11689 -0.15042 0.00000 -0.17575 0.00000 110 10 H 1S 0.20247 -0.21072 0.00000 -0.45666 0.00000 111 2S 0.11689 0.15042 0.00000 -0.17575 0.00000 112 11 H 1S 0.04281 0.34715 0.00000 0.02295 0.00000 113 2S -0.11967 -0.00159 0.00000 -0.20385 0.00000 114 12 H 1S -0.23986 0.07813 0.00000 -0.15858 0.00000 115 2S 0.10526 0.02066 0.00000 0.32978 0.00000 116 13 H 1S -0.39822 0.00000 0.00000 -0.14205 0.00000 117 2S -0.16332 0.00000 0.00000 -0.12111 0.00000 118 14 H 1S -0.23986 -0.07813 0.00000 -0.15858 0.00000 119 2S 0.10526 -0.02066 0.00000 0.32978 0.00000 56 57 58 59 60 (B1)--V (B1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.50484 0.57248 0.62588 0.63430 0.65098 1 1 C 1S 0.00000 0.00000 -0.00364 0.00829 0.02126 2 2S 0.00000 0.00000 -0.03050 0.04134 0.00464 3 2PX 0.44878 -0.33737 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.04087 -0.25709 -0.40299 5 2PZ 0.00000 0.00000 -0.13523 0.19138 0.24530 6 3S 0.00000 0.00000 0.34724 -2.53248 -1.91159 7 3PX -0.77833 1.04513 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.03603 1.80833 2.46053 9 3PZ 0.00000 0.00000 0.22205 -1.67178 -1.26084 10 4XX 0.00000 0.00000 0.00246 0.01832 -0.00004 11 4YY 0.00000 0.00000 -0.01865 0.00315 -0.04847 12 4ZZ 0.00000 0.00000 0.00875 -0.06901 0.00119 13 4XY -0.02456 -0.00644 0.00000 0.00000 0.00000 14 4XZ 0.01302 -0.00083 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00707 0.00183 -0.04735 16 2 C 1S 0.00000 0.00000 0.00000 0.01472 -0.04293 17 2S 0.00000 0.00000 0.00000 -0.11093 0.03286 18 2PX -0.37726 0.37597 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.07365 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.07273 -0.85092 21 3S 0.00000 0.00000 0.00000 1.79871 2.19706 22 3PX 0.84623 -1.04196 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.02475 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 1.38783 4.04017 25 4XX 0.00000 0.00000 0.00000 -0.04118 0.02807 26 4YY 0.00000 0.00000 0.00000 -0.01349 0.07660 27 4ZZ 0.00000 0.00000 0.00000 0.09316 -0.05701 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01451 0.01196 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00952 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00364 0.00829 0.02126 32 2S 0.00000 0.00000 0.03050 0.04134 0.00464 33 2PX 0.44878 -0.33737 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.04087 0.25709 0.40299 35 2PZ 0.00000 0.00000 0.13523 0.19138 0.24530 36 3S 0.00000 0.00000 -0.34724 -2.53248 -1.91159 37 3PX -0.77833 1.04513 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.03603 -1.80833 -2.46053 39 3PZ 0.00000 0.00000 -0.22205 -1.67178 -1.26084 40 4XX 0.00000 0.00000 -0.00246 0.01832 -0.00004 41 4YY 0.00000 0.00000 0.01865 0.00315 -0.04847 42 4ZZ 0.00000 0.00000 -0.00875 -0.06901 0.00119 43 4XY 0.02456 0.00644 0.00000 0.00000 0.00000 44 4XZ 0.01302 -0.00083 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00707 -0.00183 0.04735 46 4 C 1S 0.00000 0.00000 -0.01441 -0.02411 0.01385 47 2S 0.00000 0.00000 0.19930 0.11976 -0.03560 48 2PX -0.02454 0.40502 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.15225 -0.54245 0.07683 50 2PZ 0.00000 0.00000 0.21038 0.42188 -0.02245 51 3S 0.00000 0.00000 -1.60013 2.40355 1.17267 52 3PX -0.08604 -1.24683 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.04757 2.94042 0.30963 54 3PZ 0.00000 0.00000 -0.95769 -2.29144 -0.44920 55 4XX 0.00000 0.00000 0.03697 0.00715 -0.03578 56 4YY 0.00000 0.00000 -0.04616 0.01265 0.01910 57 4ZZ 0.00000 0.00000 0.01362 0.05825 0.04500 58 4XY 0.00736 0.02383 0.00000 0.00000 0.00000 59 4XZ -0.02745 -0.00371 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.03415 0.04117 -0.06383 61 5 C 1S 0.00000 0.00000 0.00000 0.00836 -0.00910 62 2S 0.00000 0.00000 0.00000 0.16408 -0.06102 63 2PX -0.74242 -0.66778 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.45686 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.30825 0.06770 66 3S 0.00000 0.00000 0.00000 -1.96041 -0.59484 67 3PX 1.24440 1.65782 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -2.76217 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 3.64045 -0.23188 70 4XX 0.00000 0.00000 0.00000 0.02315 0.00980 71 4YY 0.00000 0.00000 0.00000 0.00411 -0.00198 72 4ZZ 0.00000 0.00000 0.00000 -0.04332 -0.02594 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.01698 -0.02812 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.05779 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.01441 -0.02411 0.01385 77 2S 0.00000 0.00000 -0.19930 0.11976 -0.03560 78 2PX -0.02454 0.40502 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.15225 0.54245 -0.07683 80 2PZ 0.00000 0.00000 -0.21038 0.42188 -0.02245 81 3S 0.00000 0.00000 1.60013 2.40355 1.17267 82 3PX -0.08604 -1.24683 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.04757 -2.94042 -0.30963 84 3PZ 0.00000 0.00000 0.95769 -2.29144 -0.44920 85 4XX 0.00000 0.00000 -0.03697 0.00715 -0.03578 86 4YY 0.00000 0.00000 0.04616 0.01265 0.01910 87 4ZZ 0.00000 0.00000 -0.01362 0.05825 0.04500 88 4XY -0.00736 -0.02383 0.00000 0.00000 0.00000 89 4XZ -0.02745 -0.00371 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.03415 -0.04117 0.06383 91 7 H 1S 0.00000 0.00000 0.09089 -0.25213 0.17441 92 2S 0.00000 0.00000 -0.63756 2.00628 -0.17742 93 8 C 1S 0.00000 0.00000 0.00000 -0.02186 -0.00343 94 2S 0.00000 0.00000 0.00000 0.42230 -0.29423 95 2PX 0.27876 -0.09301 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.95644 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.14614 0.05148 98 3S 0.00000 0.00000 0.00000 -2.67164 0.74879 99 3PX -0.67852 -0.27550 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 2.87903 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.37668 -0.33793 102 4XX 0.00000 0.00000 0.00000 0.05968 -0.00023 103 4YY 0.00000 0.00000 0.00000 -0.00094 -0.02923 104 4ZZ 0.00000 0.00000 0.00000 -0.01988 -0.01385 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ -0.00341 0.00960 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.08257 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 -0.35959 -0.09778 -0.00323 109 2S 0.00000 0.00000 1.81171 0.39121 0.00003 110 10 H 1S 0.00000 0.00000 0.35959 -0.09778 -0.00323 111 2S 0.00000 0.00000 -1.81171 0.39121 0.00003 112 11 H 1S 0.00000 0.00000 -0.09089 -0.25213 0.17441 113 2S 0.00000 0.00000 0.63756 2.00628 -0.17742 114 12 H 1S 0.00000 0.00000 0.09581 0.09101 0.19844 115 2S 0.00000 0.00000 -0.14178 -1.02935 -1.47233 116 13 H 1S 0.00000 0.00000 0.00000 0.18449 -0.46032 117 2S 0.00000 0.00000 0.00000 0.15517 2.46708 118 14 H 1S 0.00000 0.00000 -0.09581 0.09101 0.19844 119 2S 0.00000 0.00000 0.14178 -1.02935 -1.47233 61 62 63 64 65 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.66516 0.68915 0.72035 0.73132 0.74611 1 1 C 1S -0.02643 0.02388 0.01019 -0.00217 0.01388 2 2S 0.00080 -0.33917 -0.22002 0.15541 0.72281 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.43165 -0.46163 -0.24497 0.01104 -0.22624 5 2PZ -0.23447 0.16009 0.28306 0.16293 -0.38085 6 3S 0.85427 0.29139 0.05927 -0.80684 -2.66762 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.69928 1.54999 0.11091 0.22708 1.63650 9 3PZ 1.27562 0.09663 -1.07177 -0.74352 2.52336 10 4XX 0.02233 -0.05108 -0.03701 0.00900 -0.01536 11 4YY -0.04555 0.04376 0.05608 0.01693 0.02759 12 4ZZ 0.04821 -0.03234 -0.05297 -0.01417 0.08647 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 0.01913 -0.11024 -0.08930 0.03100 -0.06944 16 2 C 1S 0.00000 0.00000 0.00970 0.00542 0.00000 17 2S 0.00000 0.00000 -0.46156 0.42792 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.01728 -0.12076 0.00000 0.00000 -0.63553 20 2PZ 0.00000 0.00000 0.51210 -0.03333 0.00000 21 3S 0.00000 0.00000 0.53082 -0.70379 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.08359 1.24096 0.00000 0.00000 4.23342 24 3PZ 0.00000 0.00000 -0.88965 0.34738 0.00000 25 4XX 0.00000 0.00000 -0.05910 -0.00204 0.00000 26 4YY 0.00000 0.00000 -0.11690 0.02664 0.00000 27 4ZZ 0.00000 0.00000 0.12038 0.04019 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 -0.07365 0.04414 0.00000 0.00000 0.09361 31 3 C 1S 0.02643 -0.02388 0.01019 -0.00217 -0.01388 32 2S -0.00080 0.33917 -0.22002 0.15541 -0.72281 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.43165 -0.46163 0.24497 -0.01104 -0.22624 35 2PZ 0.23447 -0.16009 0.28306 0.16293 0.38085 36 3S -0.85427 -0.29139 0.05927 -0.80684 2.66762 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -1.69928 1.54999 -0.11091 -0.22708 1.63650 39 3PZ -1.27562 -0.09663 -1.07177 -0.74352 -2.52336 40 4XX -0.02233 0.05108 -0.03701 0.00900 0.01536 41 4YY 0.04555 -0.04376 0.05608 0.01693 -0.02759 42 4ZZ -0.04821 0.03234 -0.05297 -0.01417 -0.08647 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 0.01913 -0.11024 0.08930 -0.03100 -0.06944 46 4 C 1S -0.02523 -0.01233 0.00053 -0.01363 -0.01169 47 2S 0.07903 0.30681 -0.03316 -0.34548 -0.69665 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.46547 -0.29013 0.26525 -0.13249 -0.00539 50 2PZ 0.24788 0.15964 0.08751 0.07932 0.00824 51 3S 1.04805 -0.65452 0.26832 1.64985 2.39817 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.88881 0.35909 -1.02395 1.08172 -0.33021 54 3PZ -1.17409 -0.55030 -0.86297 -0.57538 -0.60731 55 4XX 0.02271 0.04703 -0.01812 0.01276 0.02180 56 4YY -0.04940 -0.05571 -0.01608 -0.04864 -0.08188 57 4ZZ 0.06242 0.03310 0.03101 -0.00932 -0.03411 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 0.04319 0.09537 -0.02659 0.02001 0.03731 61 5 C 1S 0.00000 0.00000 -0.01918 0.00145 0.00000 62 2S 0.00000 0.00000 -0.25822 -0.38477 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.06432 -0.00428 0.00000 0.00000 -0.16274 65 2PZ 0.00000 0.00000 0.11107 -0.33812 0.00000 66 3S 0.00000 0.00000 1.18804 0.52991 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.81788 -0.18592 0.00000 0.00000 0.20062 69 3PZ 0.00000 0.00000 -1.39297 2.36284 0.00000 70 4XX 0.00000 0.00000 0.00999 0.01061 0.00000 71 4YY 0.00000 0.00000 0.04278 -0.07005 0.00000 72 4ZZ 0.00000 0.00000 -0.09040 0.00741 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 -0.04678 0.00358 0.00000 0.00000 -0.03462 76 6 C 1S 0.02523 0.01233 0.00053 -0.01363 0.01169 77 2S -0.07903 -0.30681 -0.03316 -0.34548 0.69665 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.46547 -0.29013 -0.26525 0.13249 -0.00539 80 2PZ -0.24788 -0.15964 0.08751 0.07932 -0.00824 81 3S -1.04805 0.65452 0.26832 1.64985 -2.39817 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 1.88881 0.35909 1.02395 -1.08172 -0.33021 84 3PZ 1.17409 0.55030 -0.86297 -0.57538 0.60731 85 4XX -0.02271 -0.04703 -0.01812 0.01276 -0.02180 86 4YY 0.04940 0.05571 -0.01608 -0.04864 0.08188 87 4ZZ -0.06242 -0.03310 0.03101 -0.00932 0.03411 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 0.04319 0.09537 0.02659 -0.02001 0.03731 91 7 H 1S 0.36042 0.32018 0.14328 -0.13439 0.00799 92 2S -1.55832 -0.97701 -0.41249 0.69073 0.23162 93 8 C 1S 0.00000 0.00000 -0.01265 0.03035 0.00000 94 2S 0.00000 0.00000 -0.70893 -0.36317 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.31162 0.08686 0.00000 0.00000 -0.06851 97 2PZ 0.00000 0.00000 -0.00203 -0.68503 0.00000 98 3S 0.00000 0.00000 1.96872 -0.48458 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY -1.03309 -0.20246 0.00000 0.00000 0.31095 101 3PZ 0.00000 0.00000 -0.67738 2.01925 0.00000 102 4XX 0.00000 0.00000 0.00500 -0.10992 0.00000 103 4YY 0.00000 0.00000 -0.04863 0.16531 0.00000 104 4ZZ 0.00000 0.00000 -0.05568 -0.09838 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.06173 -0.06609 0.00000 0.00000 -0.01710 108 9 H 1S 0.18602 0.15570 0.08006 0.61234 0.10576 109 2S -0.76535 -0.34285 -0.14515 -1.26592 0.11234 110 10 H 1S -0.18602 -0.15570 0.08006 0.61234 -0.10576 111 2S 0.76535 0.34285 -0.14515 -1.26592 -0.11234 112 11 H 1S -0.36042 -0.32018 0.14328 -0.13439 -0.00799 113 2S 1.55832 0.97701 -0.41249 0.69073 -0.23162 114 12 H 1S 0.28340 -0.38303 0.30174 -0.02694 -0.00173 115 2S -1.38690 1.37352 -0.88456 -0.13323 -0.25369 116 13 H 1S 0.00000 0.00000 0.44899 -0.03823 0.00000 117 2S 0.00000 0.00000 -1.33471 0.32464 0.00000 118 14 H 1S -0.28340 0.38303 0.30174 -0.02694 0.00173 119 2S 1.38690 -1.37352 -0.88456 -0.13323 0.25369 66 67 68 69 70 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.74717 0.79624 0.81028 0.88226 0.90467 1 1 C 1S -0.00400 0.01226 0.00903 -0.02924 0.01340 2 2S -0.50882 0.52315 0.16065 -0.78120 0.54061 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.38369 0.05692 0.10028 -0.09717 -0.16658 5 2PZ -0.14092 0.33894 -0.31058 0.04834 0.01235 6 3S 2.00560 -1.49333 -0.76681 3.21423 -1.03946 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.66186 -1.78277 0.24224 0.03428 1.10200 9 3PZ 1.55181 -3.40997 0.99846 -0.68392 1.13874 10 4XX -0.00912 -0.02497 0.01334 0.00674 -0.01526 11 4YY -0.07735 0.08892 -0.03649 -0.09159 0.03009 12 4ZZ 0.01647 0.00397 0.04397 -0.02107 0.04801 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 0.00018 -0.00997 -0.01696 0.06268 -0.00124 16 2 C 1S -0.01453 0.00000 -0.01914 0.00000 -0.03427 17 2S -0.73676 0.00000 -0.74179 0.00000 -0.67750 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.17577 0.00000 0.22070 0.00000 20 2PZ 0.20414 0.00000 -0.14118 0.00000 0.34438 21 3S 3.39285 0.00000 2.45216 0.00000 4.12731 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -3.15359 0.00000 -2.11542 0.00000 24 3PZ -0.17089 0.00000 0.32176 0.00000 -1.01555 25 4XX 0.00242 0.00000 0.01986 0.00000 -0.00489 26 4YY -0.00964 0.00000 -0.00689 0.00000 0.07045 27 4ZZ -0.08929 0.00000 -0.10328 0.00000 -0.15203 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 0.00080 0.00000 -0.04727 0.00000 31 3 C 1S -0.00400 -0.01226 0.00903 0.02924 0.01340 32 2S -0.50882 -0.52315 0.16065 0.78120 0.54061 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.38369 0.05692 -0.10028 -0.09717 0.16658 35 2PZ -0.14092 -0.33894 -0.31058 -0.04834 0.01235 36 3S 2.00560 1.49333 -0.76681 -3.21423 -1.03946 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -1.66186 -1.78277 -0.24224 0.03428 -1.10200 39 3PZ 1.55181 3.40997 0.99846 0.68392 1.13874 40 4XX -0.00912 0.02497 0.01334 -0.00674 -0.01526 41 4YY -0.07735 -0.08892 -0.03649 0.09159 0.03009 42 4ZZ 0.01647 -0.00397 0.04397 0.02107 0.04801 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 -0.00018 -0.00997 0.01696 0.06268 0.00124 46 4 C 1S -0.00677 -0.01118 0.01458 -0.02302 0.01431 47 2S 0.02174 -0.07080 0.80457 -0.90925 0.17133 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.21594 -0.40619 -0.14506 -0.04077 -0.07891 50 2PZ -0.40843 -0.27508 0.06665 -0.11028 0.09755 51 3S -0.64597 0.02175 -2.13723 1.83397 -1.70482 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.55322 2.96751 0.35159 -0.16542 0.44249 54 3PZ 2.20369 3.59553 -0.16875 0.10569 0.03285 55 4XX 0.00501 0.03470 -0.00453 0.02728 0.01413 56 4YY 0.04651 0.04866 0.06574 -0.12091 -0.02060 57 4ZZ -0.06007 -0.09227 0.05414 -0.03282 0.01586 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 -0.00203 0.03581 0.01213 0.00696 -0.09119 61 5 C 1S 0.02118 0.00000 -0.00108 0.00000 -0.04097 62 2S 0.69729 0.00000 0.07249 0.00000 -1.18519 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.59058 0.00000 -0.05362 0.00000 65 2PZ -0.18285 0.00000 0.12604 0.00000 0.12678 66 3S -3.38305 0.00000 -0.26715 0.00000 3.08259 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 5.05485 0.00000 -0.23353 0.00000 69 3PZ 0.69065 0.00000 -0.33653 0.00000 -0.07566 70 4XX -0.00855 0.00000 -0.00765 0.00000 0.05418 71 4YY -0.04212 0.00000 0.08345 0.00000 -0.13247 72 4ZZ 0.11981 0.00000 -0.04913 0.00000 -0.05496 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 -0.07753 0.00000 -0.07924 0.00000 76 6 C 1S -0.00677 0.01118 0.01458 0.02302 0.01431 77 2S 0.02174 0.07080 0.80457 0.90925 0.17133 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.21594 -0.40619 0.14506 -0.04077 0.07891 80 2PZ -0.40843 0.27508 0.06665 0.11028 0.09755 81 3S -0.64597 -0.02175 -2.13723 -1.83397 -1.70482 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -1.55322 2.96751 -0.35159 -0.16542 -0.44249 84 3PZ 2.20369 -3.59553 -0.16875 -0.10569 0.03285 85 4XX 0.00501 -0.03470 -0.00453 -0.02728 0.01413 86 4YY 0.04651 -0.04866 0.06574 0.12091 -0.02060 87 4ZZ -0.06007 0.09227 0.05414 0.03282 0.01586 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 0.00203 0.03581 -0.01213 0.00696 0.09119 91 7 H 1S -0.04911 -0.09348 -0.04145 0.12217 0.22474 92 2S 0.18139 -0.46112 0.76554 0.41609 0.27313 93 8 C 1S 0.01970 0.00000 -0.00752 0.00000 0.01621 94 2S 0.20552 0.00000 -1.22216 0.00000 0.66266 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 -0.31458 0.00000 -0.18289 0.00000 97 2PZ -0.30435 0.00000 0.02426 0.00000 -0.05188 98 3S 0.17858 0.00000 2.64769 0.00000 -2.09205 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 -0.14207 0.00000 1.35917 0.00000 101 3PZ 0.92493 0.00000 -0.22416 0.00000 0.48858 102 4XX -0.07372 0.00000 -0.02715 0.00000 0.03973 103 4YY 0.06617 0.00000 -0.04734 0.00000 0.03811 104 4ZZ 0.05252 0.00000 -0.08747 0.00000 0.00677 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.02063 0.00000 -0.07616 0.00000 108 9 H 1S 0.04990 0.04352 0.19156 0.32892 0.04697 109 2S -0.55205 -0.05406 -0.71733 0.44143 0.29702 110 10 H 1S 0.04990 -0.04352 0.19156 -0.32892 0.04697 111 2S -0.55205 0.05406 -0.71733 -0.44143 0.29702 112 11 H 1S -0.04911 0.09348 -0.04145 -0.12217 0.22474 113 2S 0.18139 0.46112 0.76554 -0.41609 0.27313 114 12 H 1S 0.08814 -0.02003 -0.05329 0.28254 0.01370 115 2S -0.70008 -0.00493 0.43457 0.55351 0.01232 116 13 H 1S 0.00023 0.00000 -0.10084 0.00000 -0.47012 117 2S -0.53147 0.00000 -0.05951 0.00000 -0.89951 118 14 H 1S 0.08814 0.02003 -0.05329 -0.28254 0.01370 119 2S -0.70008 0.00493 0.43457 -0.55351 0.01232 71 72 73 74 75 (B2)--V (A1)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 0.95115 0.97275 1.03723 1.04408 1.12060 1 1 C 1S -0.00900 0.01459 0.00000 0.00947 0.00000 2 2S 0.04513 0.46722 0.00000 0.43646 0.00000 3 2PX 0.00000 0.00000 0.00249 0.00000 -0.00274 4 2PY -0.36140 0.08556 0.00000 -0.06705 0.00000 5 2PZ 0.13825 -0.07980 0.00000 0.13770 0.00000 6 3S 2.33570 -2.18797 0.00000 0.54274 0.00000 7 3PX 0.00000 0.00000 0.01359 0.00000 0.00595 8 3PY 0.89825 -1.31940 0.00000 -0.73103 0.00000 9 3PZ -0.47544 -0.05807 0.00000 0.59782 0.00000 10 4XX -0.03162 0.00981 0.00000 -0.07247 0.00000 11 4YY -0.06098 0.02108 0.00000 0.10655 0.00000 12 4ZZ 0.09073 0.02675 0.00000 0.02528 0.00000 13 4XY 0.00000 0.00000 -0.17363 0.00000 0.13270 14 4XZ 0.00000 0.00000 -0.26740 0.00000 -0.01718 15 4YZ 0.06992 -0.08945 0.00000 -0.00400 0.00000 16 2 C 1S 0.00000 -0.02546 0.00000 0.00809 0.00000 17 2S 0.00000 -0.94425 0.00000 0.00397 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00637 19 2PY -0.01174 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.30765 0.00000 0.15284 0.00000 21 3S 0.00000 1.00459 0.00000 -0.29382 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.05966 23 3PY -1.10563 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.48360 0.00000 -2.04115 0.00000 25 4XX 0.00000 0.07075 0.00000 -0.04949 0.00000 26 4YY 0.00000 -0.10030 0.00000 0.05381 0.00000 27 4ZZ 0.00000 -0.07245 0.00000 -0.02102 0.00000 28 4XY 0.00000 0.00000 0.32794 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.14283 30 4YZ 0.03035 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00900 0.01459 0.00000 0.00947 0.00000 32 2S -0.04513 0.46722 0.00000 0.43646 0.00000 33 2PX 0.00000 0.00000 -0.00249 0.00000 -0.00274 34 2PY -0.36140 -0.08556 0.00000 0.06705 0.00000 35 2PZ -0.13825 -0.07980 0.00000 0.13770 0.00000 36 3S -2.33570 -2.18797 0.00000 0.54274 0.00000 37 3PX 0.00000 0.00000 -0.01359 0.00000 0.00595 38 3PY 0.89825 1.31940 0.00000 0.73103 0.00000 39 3PZ 0.47544 -0.05807 0.00000 0.59782 0.00000 40 4XX 0.03162 0.00981 0.00000 -0.07247 0.00000 41 4YY 0.06098 0.02108 0.00000 0.10655 0.00000 42 4ZZ -0.09073 0.02675 0.00000 0.02528 0.00000 43 4XY 0.00000 0.00000 -0.17363 0.00000 -0.13270 44 4XZ 0.00000 0.00000 0.26740 0.00000 -0.01718 45 4YZ 0.06992 0.08945 0.00000 0.00400 0.00000 46 4 C 1S -0.00122 -0.00572 0.00000 -0.00674 0.00000 47 2S -0.19756 -0.21780 0.00000 -0.43633 0.00000 48 2PX 0.00000 0.00000 -0.01797 0.00000 0.06344 49 2PY -0.24974 0.15591 0.00000 -0.13723 0.00000 50 2PZ 0.35761 -0.05841 0.00000 0.18992 0.00000 51 3S -0.45692 1.13717 0.00000 -0.33240 0.00000 52 3PX 0.00000 0.00000 0.03797 0.00000 -0.03159 53 3PY 0.38347 -1.44618 0.00000 -1.06578 0.00000 54 3PZ -2.22974 -0.65332 0.00000 1.07399 0.00000 55 4XX 0.01516 0.00969 0.00000 -0.00100 0.00000 56 4YY 0.04547 -0.03561 0.00000 -0.05261 0.00000 57 4ZZ -0.05862 -0.00838 0.00000 0.00200 0.00000 58 4XY 0.00000 0.00000 -0.19259 0.00000 -0.29512 59 4XZ 0.00000 0.00000 -0.28079 0.00000 0.02429 60 4YZ -0.06041 0.03933 0.00000 0.02739 0.00000 61 5 C 1S 0.00000 -0.01922 0.00000 0.04025 0.00000 62 2S 0.00000 -0.08618 0.00000 0.93184 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.05928 64 2PY 0.05840 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.50755 0.00000 0.52117 0.00000 66 3S 0.00000 3.18895 0.00000 -4.16300 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.10001 68 3PY -1.27068 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 1.89538 0.00000 -5.20073 0.00000 70 4XX 0.00000 -0.03439 0.00000 -0.03817 0.00000 71 4YY 0.00000 0.06107 0.00000 0.03692 0.00000 72 4ZZ 0.00000 0.00441 0.00000 0.03122 0.00000 73 4XY 0.00000 0.00000 0.37781 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.54668 75 4YZ -0.01023 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00122 -0.00572 0.00000 -0.00674 0.00000 77 2S 0.19756 -0.21780 0.00000 -0.43633 0.00000 78 2PX 0.00000 0.00000 0.01797 0.00000 0.06344 79 2PY -0.24974 -0.15591 0.00000 0.13723 0.00000 80 2PZ -0.35761 -0.05841 0.00000 0.18992 0.00000 81 3S 0.45692 1.13717 0.00000 -0.33240 0.00000 82 3PX 0.00000 0.00000 -0.03797 0.00000 -0.03159 83 3PY 0.38347 1.44618 0.00000 1.06578 0.00000 84 3PZ 2.22974 -0.65332 0.00000 1.07399 0.00000 85 4XX -0.01516 0.00969 0.00000 -0.00100 0.00000 86 4YY -0.04547 -0.03561 0.00000 -0.05261 0.00000 87 4ZZ 0.05862 -0.00838 0.00000 0.00200 0.00000 88 4XY 0.00000 0.00000 -0.19259 0.00000 0.29512 89 4XZ 0.00000 0.00000 0.28079 0.00000 0.02429 90 4YZ -0.06041 -0.03933 0.00000 -0.02739 0.00000 91 7 H 1S -0.30601 -0.30948 0.00000 -0.39870 0.00000 92 2S -0.62544 -0.52662 0.00000 -0.51467 0.00000 93 8 C 1S 0.00000 0.01485 0.00000 -0.04106 0.00000 94 2S 0.00000 0.56531 0.00000 -0.68595 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 -0.13358 96 2PY 0.41200 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.01128 0.00000 -0.16805 0.00000 98 3S 0.00000 -3.06602 0.00000 6.09508 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 -0.03080 100 3PY -1.36999 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.95714 0.00000 -2.14188 0.00000 102 4XX 0.00000 0.00507 0.00000 -0.03323 0.00000 103 4YY 0.00000 0.09485 0.00000 -0.14206 0.00000 104 4ZZ 0.00000 -0.05360 0.00000 0.11747 0.00000 105 4XY 0.00000 0.00000 0.10915 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.47058 107 4YZ 0.09168 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.19939 0.03111 0.00000 -0.15895 0.00000 109 2S -0.50605 0.24912 0.00000 -0.23498 0.00000 110 10 H 1S 0.19939 0.03111 0.00000 -0.15895 0.00000 111 2S 0.50605 0.24912 0.00000 -0.23498 0.00000 112 11 H 1S 0.30601 -0.30948 0.00000 -0.39870 0.00000 113 2S 0.62544 -0.52662 0.00000 -0.51467 0.00000 114 12 H 1S 0.34410 0.47903 0.00000 0.20541 0.00000 115 2S 0.64815 0.68326 0.00000 0.28581 0.00000 116 13 H 1S 0.00000 -0.02715 0.00000 -0.51843 0.00000 117 2S 0.00000 0.03041 0.00000 -0.80106 0.00000 118 14 H 1S -0.34410 0.47903 0.00000 0.20541 0.00000 119 2S -0.64815 0.68326 0.00000 0.28581 0.00000 76 77 78 79 80 (B2)--V (B1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 1.17005 1.22871 1.23209 1.24838 1.26135 1 1 C 1S -0.00152 0.00000 -0.01640 0.00000 -0.03262 2 2S -0.17067 0.00000 -0.33896 0.00000 -0.80764 3 2PX 0.00000 -0.10530 0.00000 0.05041 0.00000 4 2PY -0.04819 0.00000 -0.01951 0.00000 0.27001 5 2PZ -0.09255 0.00000 -0.29658 0.00000 -0.05525 6 3S -0.02624 0.00000 0.79289 0.00000 3.00708 7 3PX 0.00000 -0.02262 0.00000 0.12072 0.00000 8 3PY 0.49319 0.00000 -1.35757 0.00000 -3.05353 9 3PZ -0.40622 0.00000 1.04819 0.00000 1.82964 10 4XX -0.00640 0.00000 0.08194 0.00000 0.01667 11 4YY -0.03743 0.00000 0.02183 0.00000 -0.07270 12 4ZZ 0.03294 0.00000 -0.10610 0.00000 0.03064 13 4XY 0.00000 -0.28598 0.00000 0.24393 0.00000 14 4XZ 0.00000 0.35063 0.00000 0.14589 0.00000 15 4YZ -0.00457 0.00000 0.01640 0.00000 -0.09494 16 2 C 1S 0.00000 0.00000 0.02641 0.00000 0.00000 17 2S 0.00000 0.00000 0.65082 0.00000 0.00000 18 2PX 0.00000 -0.04586 0.00000 0.00000 0.00000 19 2PY 0.12042 0.00000 0.00000 0.00000 -0.26853 20 2PZ 0.00000 0.00000 0.25400 0.00000 0.00000 21 3S 0.00000 0.00000 -2.23015 0.00000 0.00000 22 3PX 0.00000 0.07188 0.00000 0.00000 0.00000 23 3PY -0.40595 0.00000 0.00000 0.00000 -0.15650 24 3PZ 0.00000 0.00000 -3.42862 0.00000 0.00000 25 4XX 0.00000 0.00000 0.05005 0.00000 0.00000 26 4YY 0.00000 0.00000 0.05249 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.07605 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.43756 0.00000 29 4XZ 0.00000 0.35909 0.00000 0.00000 0.00000 30 4YZ -0.03099 0.00000 0.00000 0.00000 -0.13831 31 3 C 1S 0.00152 0.00000 -0.01640 0.00000 0.03262 32 2S 0.17067 0.00000 -0.33896 0.00000 0.80764 33 2PX 0.00000 -0.10530 0.00000 -0.05041 0.00000 34 2PY -0.04819 0.00000 0.01951 0.00000 0.27001 35 2PZ 0.09255 0.00000 -0.29658 0.00000 0.05525 36 3S 0.02624 0.00000 0.79289 0.00000 -3.00708 37 3PX 0.00000 -0.02262 0.00000 -0.12072 0.00000 38 3PY 0.49319 0.00000 1.35757 0.00000 -3.05353 39 3PZ 0.40622 0.00000 1.04819 0.00000 -1.82964 40 4XX 0.00640 0.00000 0.08194 0.00000 -0.01667 41 4YY 0.03743 0.00000 0.02183 0.00000 0.07270 42 4ZZ -0.03294 0.00000 -0.10610 0.00000 -0.03064 43 4XY 0.00000 0.28598 0.00000 0.24393 0.00000 44 4XZ 0.00000 0.35063 0.00000 -0.14589 0.00000 45 4YZ -0.00457 0.00000 -0.01640 0.00000 -0.09494 46 4 C 1S -0.02895 0.00000 -0.02388 0.00000 -0.04819 47 2S -0.19511 0.00000 -0.41940 0.00000 -0.81517 48 2PX 0.00000 -0.03251 0.00000 0.07415 0.00000 49 2PY 0.22303 0.00000 0.02569 0.00000 -0.19376 50 2PZ 0.15681 0.00000 0.23001 0.00000 0.08214 51 3S 4.23591 0.00000 1.88811 0.00000 5.64717 52 3PX 0.00000 -0.00795 0.00000 0.12408 0.00000 53 3PY 0.28685 0.00000 2.21617 0.00000 3.59485 54 3PZ 2.19332 0.00000 -1.28006 0.00000 -0.68786 55 4XX 0.01233 0.00000 0.08668 0.00000 0.03194 56 4YY 0.03109 0.00000 0.02737 0.00000 0.00115 57 4ZZ -0.04333 0.00000 -0.10292 0.00000 -0.05457 58 4XY 0.00000 0.06218 0.00000 -0.31119 0.00000 59 4XZ 0.00000 -0.32283 0.00000 -0.00352 0.00000 60 4YZ 0.13546 0.00000 0.00643 0.00000 0.00251 61 5 C 1S 0.00000 0.00000 0.02446 0.00000 0.00000 62 2S 0.00000 0.00000 0.59338 0.00000 0.00000 63 2PX 0.00000 0.05199 0.00000 0.00000 0.00000 64 2PY -0.73852 0.00000 0.00000 0.00000 -0.08917 65 2PZ 0.00000 0.00000 -0.41121 0.00000 0.00000 66 3S 0.00000 0.00000 -2.08275 0.00000 0.00000 67 3PX 0.00000 -0.08021 0.00000 0.00000 0.00000 68 3PY 6.96205 0.00000 0.00000 0.00000 4.32019 69 3PZ 0.00000 0.00000 5.54603 0.00000 0.00000 70 4XX 0.00000 0.00000 0.03612 0.00000 0.00000 71 4YY 0.00000 0.00000 0.02783 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00215 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.45672 0.00000 74 4XZ 0.00000 0.15292 0.00000 0.00000 0.00000 75 4YZ 0.07672 0.00000 0.00000 0.00000 -0.01766 76 6 C 1S 0.02895 0.00000 -0.02388 0.00000 0.04819 77 2S 0.19511 0.00000 -0.41940 0.00000 0.81517 78 2PX 0.00000 -0.03251 0.00000 -0.07415 0.00000 79 2PY 0.22303 0.00000 -0.02569 0.00000 -0.19376 80 2PZ -0.15681 0.00000 0.23001 0.00000 -0.08214 81 3S -4.23591 0.00000 1.88811 0.00000 -5.64717 82 3PX 0.00000 -0.00795 0.00000 -0.12408 0.00000 83 3PY 0.28685 0.00000 -2.21617 0.00000 3.59485 84 3PZ -2.19332 0.00000 -1.28006 0.00000 0.68786 85 4XX -0.01233 0.00000 0.08668 0.00000 -0.03194 86 4YY -0.03109 0.00000 0.02737 0.00000 -0.00115 87 4ZZ 0.04333 0.00000 -0.10292 0.00000 0.05457 88 4XY 0.00000 -0.06218 0.00000 -0.31119 0.00000 89 4XZ 0.00000 -0.32283 0.00000 0.00352 0.00000 90 4YZ 0.13546 0.00000 -0.00643 0.00000 0.00251 91 7 H 1S 0.48644 0.00000 0.43638 0.00000 -0.36583 92 2S 0.68985 0.00000 0.80937 0.00000 -0.78859 93 8 C 1S 0.00000 0.00000 0.01265 0.00000 0.00000 94 2S 0.00000 0.00000 -0.20140 0.00000 0.00000 95 2PX 0.00000 -0.08599 0.00000 0.00000 0.00000 96 2PY -0.12545 0.00000 0.00000 0.00000 0.04577 97 2PZ 0.00000 0.00000 0.26899 0.00000 0.00000 98 3S 0.00000 0.00000 -3.10755 0.00000 0.00000 99 3PX 0.00000 0.09567 0.00000 0.00000 0.00000 100 3PY -2.86477 0.00000 0.00000 0.00000 -2.06512 101 3PZ 0.00000 0.00000 1.07482 0.00000 0.00000 102 4XX 0.00000 0.00000 0.04636 0.00000 0.00000 103 4YY 0.00000 0.00000 0.04570 0.00000 0.00000 104 4ZZ 0.00000 0.00000 -0.09013 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.25850 0.00000 106 4XZ 0.00000 -0.18060 0.00000 0.00000 0.00000 107 4YZ 0.09493 0.00000 0.00000 0.00000 0.07066 108 9 H 1S -0.58287 0.00000 0.06604 0.00000 -0.34429 109 2S -0.81378 0.00000 0.00964 0.00000 -0.63027 110 10 H 1S 0.58287 0.00000 0.06604 0.00000 0.34429 111 2S 0.81378 0.00000 0.00964 0.00000 0.63027 112 11 H 1S -0.48644 0.00000 0.43638 0.00000 0.36583 113 2S -0.68985 0.00000 0.80937 0.00000 0.78859 114 12 H 1S 0.19321 0.00000 0.35810 0.00000 -0.53929 115 2S 0.32473 0.00000 0.60229 0.00000 -1.01139 116 13 H 1S 0.00000 0.00000 -0.58943 0.00000 0.00000 117 2S 0.00000 0.00000 -1.03410 0.00000 0.00000 118 14 H 1S -0.19321 0.00000 0.35810 0.00000 0.53929 119 2S -0.32473 0.00000 0.60229 0.00000 1.01139 81 82 83 84 85 (B1)--V (A2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 1.28620 1.29270 1.44390 1.54323 1.56376 1 1 C 1S 0.00000 0.00000 0.00000 -0.00721 -0.00495 2 2S 0.00000 0.00000 0.00000 -0.23858 -0.17867 3 2PX -0.00844 0.13301 -0.03445 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.03658 0.13250 5 2PZ 0.00000 0.00000 0.00000 -0.10843 0.12597 6 3S 0.00000 0.00000 0.00000 -0.36882 0.42384 7 3PX 0.05381 -0.03040 0.01768 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09118 -0.64478 9 3PZ 0.00000 0.00000 0.00000 -0.09819 -0.06656 10 4XX 0.00000 0.00000 0.00000 -0.31370 -0.03111 11 4YY 0.00000 0.00000 0.00000 0.10082 0.23669 12 4ZZ 0.00000 0.00000 0.00000 0.11182 -0.20193 13 4XY -0.28367 0.39255 -0.03374 0.00000 0.00000 14 4XZ -0.24666 -0.26913 0.00166 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.09164 0.14532 16 2 C 1S 0.00000 0.00000 0.00000 -0.00699 0.00000 17 2S 0.00000 0.00000 0.00000 -0.23027 0.00000 18 2PX -0.15560 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.25768 20 2PZ 0.00000 0.00000 0.00000 -0.05202 0.00000 21 3S 0.00000 0.00000 0.00000 0.49008 0.00000 22 3PX -0.04421 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.05017 24 3PZ 0.00000 0.00000 0.00000 -0.20653 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.36475 0.00000 26 4YY 0.00000 0.00000 0.00000 0.18396 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.09025 0.00000 28 4XY 0.00000 -0.18548 0.11257 0.00000 0.00000 29 4XZ 0.57710 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.30619 31 3 C 1S 0.00000 0.00000 0.00000 -0.00721 0.00495 32 2S 0.00000 0.00000 0.00000 -0.23858 0.17867 33 2PX -0.00844 -0.13301 0.03445 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.03658 0.13250 35 2PZ 0.00000 0.00000 0.00000 -0.10843 -0.12597 36 3S 0.00000 0.00000 0.00000 -0.36882 -0.42384 37 3PX 0.05381 0.03040 -0.01768 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.09118 -0.64478 39 3PZ 0.00000 0.00000 0.00000 -0.09819 0.06656 40 4XX 0.00000 0.00000 0.00000 -0.31370 0.03111 41 4YY 0.00000 0.00000 0.00000 0.10082 -0.23669 42 4ZZ 0.00000 0.00000 0.00000 0.11182 0.20193 43 4XY 0.28367 0.39255 -0.03374 0.00000 0.00000 44 4XZ -0.24666 0.26913 -0.00166 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.09164 0.14532 46 4 C 1S 0.00000 0.00000 0.00000 -0.01517 -0.01594 47 2S 0.00000 0.00000 0.00000 -0.34925 -0.01851 48 2PX 0.07595 -0.09850 -0.05750 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.08632 0.15929 50 2PZ 0.00000 0.00000 0.00000 0.01005 0.22807 51 3S 0.00000 0.00000 0.00000 1.08514 1.62495 52 3PX 0.02956 0.06319 0.07644 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.81507 0.59970 54 3PZ 0.00000 0.00000 0.00000 -0.66326 0.20838 55 4XX 0.00000 0.00000 0.00000 -0.34149 0.11053 56 4YY 0.00000 0.00000 0.00000 0.08826 -0.29030 57 4ZZ 0.00000 0.00000 0.00000 0.14728 0.17785 58 4XY -0.06220 0.29666 0.20421 0.00000 0.00000 59 4XZ 0.30766 -0.30247 0.06882 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.14693 -0.18831 61 5 C 1S 0.00000 0.00000 0.00000 -0.00882 0.00000 62 2S 0.00000 0.00000 0.00000 -0.38347 0.00000 63 2PX 0.01070 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.41429 65 2PZ 0.00000 0.00000 0.00000 -0.03711 0.00000 66 3S 0.00000 0.00000 0.00000 0.51784 0.00000 67 3PX -0.16628 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 2.60265 69 3PZ 0.00000 0.00000 0.00000 1.91494 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.41925 0.00000 71 4YY 0.00000 0.00000 0.00000 0.37319 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.04234 0.00000 73 4XY 0.00000 -0.02334 -0.05805 0.00000 0.00000 74 4XZ 0.11804 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.41786 76 6 C 1S 0.00000 0.00000 0.00000 -0.01517 0.01594 77 2S 0.00000 0.00000 0.00000 -0.34925 0.01851 78 2PX 0.07595 0.09850 0.05750 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.08632 0.15929 80 2PZ 0.00000 0.00000 0.00000 0.01005 -0.22807 81 3S 0.00000 0.00000 0.00000 1.08514 -1.62495 82 3PX 0.02956 -0.06319 -0.07644 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 -0.81507 0.59970 84 3PZ 0.00000 0.00000 0.00000 -0.66326 -0.20838 85 4XX 0.00000 0.00000 0.00000 -0.34149 -0.11053 86 4YY 0.00000 0.00000 0.00000 0.08826 0.29030 87 4ZZ 0.00000 0.00000 0.00000 0.14728 -0.17785 88 4XY 0.06220 0.29666 0.20421 0.00000 0.00000 89 4XZ 0.30766 0.30247 -0.06882 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.14693 -0.18831 91 7 H 1S 0.00000 0.00000 0.00000 0.16287 0.01171 92 2S 0.00000 0.00000 0.00000 0.24286 -0.03749 93 8 C 1S 0.00000 0.00000 0.00000 -0.00426 0.00000 94 2S 0.00000 0.00000 0.00000 0.08965 0.00000 95 2PX -0.01203 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.14950 97 2PZ 0.00000 0.00000 0.00000 0.06003 0.00000 98 3S 0.00000 0.00000 0.00000 -1.51494 0.00000 99 3PX 0.03959 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 -1.07505 101 3PZ 0.00000 0.00000 0.00000 0.79221 0.00000 102 4XX 0.00000 0.00000 0.00000 -0.26606 0.00000 103 4YY 0.00000 0.00000 0.00000 0.28684 0.00000 104 4ZZ 0.00000 0.00000 0.00000 -0.03288 0.00000 105 4XY 0.00000 -0.02840 0.94143 0.00000 0.00000 106 4XZ -0.06822 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.27065 108 9 H 1S 0.00000 0.00000 0.00000 -0.12862 0.04628 109 2S 0.00000 0.00000 0.00000 0.00106 -0.41326 110 10 H 1S 0.00000 0.00000 0.00000 -0.12862 -0.04628 111 2S 0.00000 0.00000 0.00000 0.00106 0.41326 112 11 H 1S 0.00000 0.00000 0.00000 0.16287 -0.01171 113 2S 0.00000 0.00000 0.00000 0.24286 0.03749 114 12 H 1S 0.00000 0.00000 0.00000 0.01115 -0.06640 115 2S 0.00000 0.00000 0.00000 -0.07504 -0.13750 116 13 H 1S 0.00000 0.00000 0.00000 -0.13152 0.00000 117 2S 0.00000 0.00000 0.00000 -0.20533 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.01115 0.06640 119 2S 0.00000 0.00000 0.00000 -0.07504 0.13750 86 87 88 89 90 (A1)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 1.66442 1.68569 1.72113 1.75125 1.75713 1 1 C 1S -0.01020 -0.07477 0.00000 0.00203 -0.02535 2 2S 0.08595 -1.18686 0.00000 0.24475 -0.40601 3 2PX 0.00000 0.00000 -0.02367 0.00000 0.00000 4 2PY 0.03297 0.08132 0.00000 -0.27368 0.02183 5 2PZ -0.09829 0.01923 0.00000 -0.03335 -0.17694 6 3S -0.56959 10.34294 0.00000 -0.83819 3.42937 7 3PX 0.00000 0.00000 0.04212 0.00000 0.00000 8 3PY 0.35297 -5.83127 0.00000 0.01674 -1.10052 9 3PZ -0.22787 3.50037 0.00000 0.26202 1.49765 10 4XX -0.12459 0.07620 0.00000 0.22193 -0.14654 11 4YY 0.19816 0.01023 0.00000 -0.40403 0.14835 12 4ZZ -0.06975 0.03039 0.00000 0.18792 0.02851 13 4XY 0.00000 0.00000 0.11156 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.13884 0.00000 0.00000 15 4YZ -0.32940 0.03349 0.00000 0.26195 -0.22724 16 2 C 1S -0.01773 0.06964 0.00000 0.00000 0.00256 17 2S 0.12289 1.11849 0.00000 0.00000 0.17862 18 2PX 0.00000 0.00000 0.00516 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09607 0.00000 20 2PZ 0.00141 0.09665 0.00000 0.00000 -0.07261 21 3S 0.53205 -10.20615 0.00000 0.00000 -1.78042 22 3PX 0.00000 0.00000 0.09557 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25175 0.00000 24 3PZ -0.17428 -6.37580 0.00000 0.00000 -1.85409 25 4XX -0.14693 -0.09949 0.00000 0.00000 -0.30785 26 4YY -0.24568 0.06281 0.00000 0.00000 -0.17623 27 4ZZ 0.40372 -0.12414 0.00000 0.00000 0.48090 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.27796 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.36206 0.00000 31 3 C 1S -0.01020 -0.07477 0.00000 -0.00203 -0.02535 32 2S 0.08595 -1.18686 0.00000 -0.24475 -0.40601 33 2PX 0.00000 0.00000 -0.02367 0.00000 0.00000 34 2PY -0.03297 -0.08132 0.00000 -0.27368 -0.02183 35 2PZ -0.09829 0.01923 0.00000 0.03335 -0.17694 36 3S -0.56959 10.34294 0.00000 0.83819 3.42937 37 3PX 0.00000 0.00000 0.04212 0.00000 0.00000 38 3PY -0.35297 5.83127 0.00000 0.01674 1.10052 39 3PZ -0.22787 3.50037 0.00000 -0.26202 1.49765 40 4XX -0.12459 0.07620 0.00000 -0.22193 -0.14654 41 4YY 0.19816 0.01023 0.00000 0.40403 0.14835 42 4ZZ -0.06975 0.03039 0.00000 -0.18792 0.02851 43 4XY 0.00000 0.00000 -0.11156 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.13884 0.00000 0.00000 45 4YZ 0.32940 -0.03349 0.00000 0.26195 0.22724 46 4 C 1S -0.02004 0.06643 0.00000 -0.01172 0.02194 47 2S 0.02703 1.10715 0.00000 0.18632 0.33284 48 2PX 0.00000 0.00000 0.02548 0.00000 0.00000 49 2PY -0.03727 0.09102 0.00000 0.03145 -0.00972 50 2PZ 0.02312 0.03729 0.00000 -0.10479 -0.16220 51 3S 1.03433 -9.90189 0.00000 0.54485 -3.22374 52 3PX 0.00000 0.00000 -0.36618 0.00000 0.00000 53 3PY 0.60923 -5.59091 0.00000 -0.04744 -1.36423 54 3PZ -0.57167 3.37206 0.00000 0.70772 1.72787 55 4XX -0.14405 -0.15593 0.00000 -0.05980 0.06845 56 4YY 0.20189 0.05640 0.00000 0.14895 -0.21349 57 4ZZ -0.06213 -0.03713 0.00000 -0.01727 0.09132 58 4XY 0.00000 0.00000 -0.56649 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.07179 0.00000 0.00000 60 4YZ -0.30252 0.01835 0.00000 -0.28451 0.07938 61 5 C 1S -0.02364 -0.06714 0.00000 0.00000 0.00320 62 2S -0.05668 -1.16023 0.00000 0.00000 0.25470 63 2PX 0.00000 0.00000 0.08357 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.20276 0.00000 65 2PZ -0.30436 0.11081 0.00000 0.00000 0.12866 66 3S 0.42582 8.99317 0.00000 0.00000 0.94982 67 3PX 0.00000 0.00000 0.75228 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 1.15947 0.00000 69 3PZ 2.38909 -6.40978 0.00000 0.00000 -2.81867 70 4XX -0.17079 0.03787 0.00000 0.00000 0.38280 71 4YY -0.18483 -0.07244 0.00000 0.00000 0.19665 72 4ZZ 0.28640 0.11816 0.00000 0.00000 -0.47658 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.02825 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.24537 0.00000 76 6 C 1S -0.02004 0.06643 0.00000 0.01172 0.02194 77 2S 0.02703 1.10715 0.00000 -0.18632 0.33284 78 2PX 0.00000 0.00000 0.02548 0.00000 0.00000 79 2PY 0.03727 -0.09102 0.00000 0.03145 0.00972 80 2PZ 0.02312 0.03729 0.00000 0.10479 -0.16220 81 3S 1.03433 -9.90189 0.00000 -0.54485 -3.22374 82 3PX 0.00000 0.00000 -0.36618 0.00000 0.00000 83 3PY -0.60923 5.59091 0.00000 -0.04744 1.36423 84 3PZ -0.57167 3.37206 0.00000 -0.70772 1.72787 85 4XX -0.14405 -0.15593 0.00000 0.05980 0.06845 86 4YY 0.20189 0.05640 0.00000 -0.14895 -0.21349 87 4ZZ -0.06213 -0.03713 0.00000 0.01727 0.09132 88 4XY 0.00000 0.00000 0.56649 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.07179 0.00000 0.00000 90 4YZ 0.30252 -0.01835 0.00000 -0.28451 -0.07938 91 7 H 1S -0.23459 -0.50301 0.00000 0.36080 0.00558 92 2S 0.29339 -1.48419 0.00000 0.06251 -0.54000 93 8 C 1S 0.00061 0.00492 0.00000 0.00000 0.01525 94 2S -0.12489 0.26762 0.00000 0.00000 0.43265 95 2PX 0.00000 0.00000 0.03045 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.03886 0.00000 97 2PZ 0.25527 -0.09869 0.00000 0.00000 -0.40207 98 3S -1.60075 1.78078 0.00000 0.00000 1.08855 99 3PX 0.00000 0.00000 -0.31989 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.02535 0.00000 101 3PZ 0.64203 -0.54346 0.00000 0.00000 -0.18058 102 4XX -0.31096 -0.06227 0.00000 0.00000 0.37431 103 4YY 0.04519 -0.12383 0.00000 0.00000 0.03616 104 4ZZ 0.18240 0.11346 0.00000 0.00000 -0.28137 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.60365 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.26418 0.00000 108 9 H 1S -0.02862 0.04235 0.00000 0.20916 0.03851 109 2S -0.02708 -0.02497 0.00000 -0.07276 -0.04212 110 10 H 1S -0.02862 0.04235 0.00000 -0.20916 0.03851 111 2S -0.02708 -0.02497 0.00000 0.07276 -0.04212 112 11 H 1S -0.23459 -0.50301 0.00000 -0.36080 0.00558 113 2S 0.29339 -1.48419 0.00000 -0.06251 -0.54000 114 12 H 1S -0.35970 0.52433 0.00000 -0.47225 -0.17323 115 2S -0.04320 1.54574 0.00000 -0.01558 0.39231 116 13 H 1S -0.40807 -0.33350 0.00000 0.00000 -0.59008 117 2S -0.07180 -1.41776 0.00000 0.00000 -0.36946 118 14 H 1S -0.35970 0.52433 0.00000 0.47225 -0.17323 119 2S -0.04320 1.54574 0.00000 0.01558 0.39231 91 92 93 94 95 (B2)--V (A1)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 1.76315 1.82914 1.86587 1.94763 1.95034 1 1 C 1S 0.01279 -0.00729 -0.00389 0.03072 0.00000 2 2S -0.06853 -0.26150 0.08318 0.54164 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03547 4 2PY 0.04956 0.17392 0.02165 -0.11643 0.00000 5 2PZ 0.01398 -0.05696 0.11647 0.26415 0.00000 6 3S -0.29465 -0.96848 -1.05753 -0.58587 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.27072 8 3PY 0.00468 0.44144 0.60321 0.41083 0.00000 9 3PZ 0.27207 -0.11248 -0.35885 -0.19005 0.00000 10 4XX 0.11548 -0.29126 -0.12634 0.51747 0.00000 11 4YY 0.05169 -0.14581 0.31056 -0.11840 0.00000 12 4ZZ -0.21567 0.30368 -0.18842 -0.25959 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.33875 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.41035 15 4YZ 0.26509 -0.02410 0.25648 -0.15363 0.00000 16 2 C 1S 0.00000 -0.02822 -0.02314 0.00000 0.00000 17 2S 0.00000 -0.13435 -0.78078 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.22548 0.00000 0.00000 0.27659 0.00000 20 2PZ 0.00000 0.08419 -0.36312 0.00000 0.00000 21 3S 0.00000 1.11900 1.90500 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.81172 0.00000 0.00000 0.09323 0.00000 24 3PZ 0.00000 0.76743 1.16743 0.00000 0.00000 25 4XX 0.00000 -0.18447 -0.43649 0.00000 0.00000 26 4YY 0.00000 0.36481 0.07113 0.00000 0.00000 27 4ZZ 0.00000 -0.20913 0.26261 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.29036 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.36851 0.00000 0.00000 -0.18127 0.00000 31 3 C 1S -0.01279 -0.00729 -0.00389 -0.03072 0.00000 32 2S 0.06853 -0.26150 0.08318 -0.54164 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.03547 34 2PY 0.04956 -0.17392 -0.02165 -0.11643 0.00000 35 2PZ -0.01398 -0.05696 0.11647 -0.26415 0.00000 36 3S 0.29465 -0.96848 -1.05753 0.58587 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.27072 38 3PY 0.00468 -0.44144 -0.60321 0.41083 0.00000 39 3PZ -0.27207 -0.11248 -0.35885 0.19005 0.00000 40 4XX -0.11548 -0.29126 -0.12634 -0.51747 0.00000 41 4YY -0.05169 -0.14581 0.31056 0.11840 0.00000 42 4ZZ 0.21567 0.30368 -0.18842 0.25959 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.33875 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.41035 45 4YZ 0.26509 0.02410 -0.25648 -0.15363 0.00000 46 4 C 1S -0.00154 -0.01859 -0.00543 -0.03190 0.00000 47 2S -0.42280 -0.31786 0.10200 -0.33936 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04624 49 2PY -0.29478 0.05149 0.15733 0.03046 0.00000 50 2PZ 0.08643 0.23150 -0.07014 0.20769 0.00000 51 3S 0.38760 1.90118 1.18057 1.12658 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.27794 53 3PY 0.02425 1.00575 0.93688 0.64353 0.00000 54 3PZ -0.15990 -0.71163 -0.06606 -0.10086 0.00000 55 4XX -0.32324 -0.12025 0.15390 -0.29122 0.00000 56 4YY 0.28222 -0.12689 0.17569 -0.18935 0.00000 57 4ZZ -0.00007 0.22909 -0.24387 0.41060 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.38045 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.36914 60 4YZ -0.25338 -0.26798 0.19778 0.15858 0.00000 61 5 C 1S 0.00000 0.01070 0.02734 0.00000 0.00000 62 2S 0.00000 0.48635 -0.08334 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.07312 0.00000 0.00000 0.00526 0.00000 65 2PZ 0.00000 -0.41164 -0.14590 0.00000 0.00000 66 3S 0.00000 -1.27263 -1.00753 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.42344 0.00000 0.00000 1.40638 0.00000 69 3PZ 0.00000 2.99445 2.12620 0.00000 0.00000 70 4XX 0.00000 0.13531 0.08735 0.00000 0.00000 71 4YY 0.00000 -0.24121 -0.31283 0.00000 0.00000 72 4ZZ 0.00000 0.11409 0.12654 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.39513 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.34147 0.00000 0.00000 -0.15685 0.00000 76 6 C 1S 0.00154 -0.01859 -0.00543 0.03190 0.00000 77 2S 0.42280 -0.31786 0.10200 0.33936 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.04624 79 2PY -0.29478 -0.05149 -0.15733 0.03046 0.00000 80 2PZ -0.08643 0.23150 -0.07014 -0.20769 0.00000 81 3S -0.38760 1.90118 1.18057 -1.12658 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.27794 83 3PY 0.02425 -1.00575 -0.93688 0.64353 0.00000 84 3PZ 0.15990 -0.71163 -0.06606 0.10086 0.00000 85 4XX 0.32324 -0.12025 0.15390 0.29122 0.00000 86 4YY -0.28222 -0.12689 0.17569 0.18935 0.00000 87 4ZZ 0.00007 0.22909 -0.24387 -0.41060 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.38045 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.36914 90 4YZ -0.25338 0.26798 -0.19778 0.15858 0.00000 91 7 H 1S 0.35828 -0.06497 0.14000 -0.14813 0.00000 92 2S -0.06095 0.29975 0.20235 -0.10334 0.00000 93 8 C 1S 0.00000 0.02518 0.01996 0.00000 0.00000 94 2S 0.00000 0.10220 0.03902 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.12843 0.00000 0.00000 -0.01127 0.00000 97 2PZ 0.00000 0.06018 0.06011 0.00000 0.00000 98 3S 0.00000 -2.11795 -1.50344 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.15005 0.00000 0.00000 -0.74002 0.00000 101 3PZ 0.00000 0.51756 0.35277 0.00000 0.00000 102 4XX 0.00000 0.38072 0.24397 0.00000 0.00000 103 4YY 0.00000 -0.47856 -0.48641 0.00000 0.00000 104 4ZZ 0.00000 0.08800 0.22728 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 -0.07810 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.33764 0.00000 0.00000 -0.17814 0.00000 108 9 H 1S -0.19937 0.31160 0.27830 -0.20488 0.00000 109 2S 0.12979 0.02380 -0.03691 -0.19507 0.00000 110 10 H 1S 0.19937 0.31160 0.27830 0.20488 0.00000 111 2S -0.12979 0.02380 -0.03691 0.19507 0.00000 112 11 H 1S -0.35828 -0.06497 0.14000 0.14813 0.00000 113 2S 0.06095 0.29975 0.20235 0.10334 0.00000 114 12 H 1S -0.21011 -0.02828 -0.01934 -0.02904 0.00000 115 2S 0.00590 -0.08874 -0.14524 0.13191 0.00000 116 13 H 1S 0.00000 0.23752 -0.16820 0.00000 0.00000 117 2S 0.00000 0.14304 0.29326 0.00000 0.00000 118 14 H 1S 0.21011 -0.02828 -0.01934 0.02904 0.00000 119 2S -0.00590 -0.08874 -0.14524 -0.13191 0.00000 96 97 98 99 100 (A1)--V (B1)--V (A2)--V (B2)--V (B1)--V Eigenvalues -- 1.96931 2.00632 2.06606 2.10175 2.11173 1 1 C 1S 0.00942 0.00000 0.00000 0.02068 0.00000 2 2S 0.17547 0.00000 0.00000 -0.09984 0.00000 3 2PX 0.00000 -0.00149 -0.08493 0.00000 0.06198 4 2PY -0.18424 0.00000 0.00000 0.14443 0.00000 5 2PZ -0.21424 0.00000 0.00000 -0.05497 0.00000 6 3S -0.63283 0.00000 0.00000 -0.57241 0.00000 7 3PX 0.00000 -0.35112 -0.09994 0.00000 0.17215 8 3PY 0.38720 0.00000 0.00000 -0.14448 0.00000 9 3PZ -0.29493 0.00000 0.00000 -0.23139 0.00000 10 4XX 0.13878 0.00000 0.00000 0.14979 0.00000 11 4YY -0.02572 0.00000 0.00000 0.03356 0.00000 12 4ZZ -0.10604 0.00000 0.00000 -0.20442 0.00000 13 4XY 0.00000 0.58302 0.32887 0.00000 0.05844 14 4XZ 0.00000 0.04146 0.14413 0.00000 0.60480 15 4YZ -0.09726 0.00000 0.00000 -0.26868 0.00000 16 2 C 1S 0.02387 0.00000 0.00000 0.00000 0.00000 17 2S 0.32046 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.06101 0.00000 0.00000 0.07612 19 2PY 0.00000 0.00000 0.00000 0.22430 0.00000 20 2PZ 0.10376 0.00000 0.00000 0.00000 0.00000 21 3S -0.08551 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.47271 0.00000 0.00000 -0.05568 23 3PY 0.00000 0.00000 0.00000 0.14022 0.00000 24 3PZ -0.33997 0.00000 0.00000 0.00000 0.00000 25 4XX 0.35356 0.00000 0.00000 0.00000 0.00000 26 4YY -0.38792 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.10666 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.67400 0.00000 0.00000 29 4XZ 0.00000 0.70462 0.00000 0.00000 -0.00927 30 4YZ 0.00000 0.00000 0.00000 0.29957 0.00000 31 3 C 1S 0.00942 0.00000 0.00000 -0.02068 0.00000 32 2S 0.17547 0.00000 0.00000 0.09984 0.00000 33 2PX 0.00000 -0.00149 0.08493 0.00000 0.06198 34 2PY 0.18424 0.00000 0.00000 0.14443 0.00000 35 2PZ -0.21424 0.00000 0.00000 0.05497 0.00000 36 3S -0.63283 0.00000 0.00000 0.57241 0.00000 37 3PX 0.00000 -0.35112 0.09994 0.00000 0.17215 38 3PY -0.38720 0.00000 0.00000 -0.14448 0.00000 39 3PZ -0.29493 0.00000 0.00000 0.23139 0.00000 40 4XX 0.13878 0.00000 0.00000 -0.14979 0.00000 41 4YY -0.02572 0.00000 0.00000 -0.03356 0.00000 42 4ZZ -0.10604 0.00000 0.00000 0.20442 0.00000 43 4XY 0.00000 -0.58302 0.32887 0.00000 -0.05844 44 4XZ 0.00000 0.04146 -0.14413 0.00000 0.60480 45 4YZ 0.09726 0.00000 0.00000 -0.26868 0.00000 46 4 C 1S -0.02035 0.00000 0.00000 -0.03489 0.00000 47 2S -0.34349 0.00000 0.00000 -0.35686 0.00000 48 2PX 0.00000 -0.02428 0.06943 0.00000 -0.05870 49 2PY -0.15067 0.00000 0.00000 0.02122 0.00000 50 2PZ -0.16686 0.00000 0.00000 0.19978 0.00000 51 3S 1.14746 0.00000 0.00000 1.67223 0.00000 52 3PX 0.00000 0.19226 0.03807 0.00000 -0.15421 53 3PY 0.74781 0.00000 0.00000 0.99977 0.00000 54 3PZ -0.36816 0.00000 0.00000 1.06448 0.00000 55 4XX -0.25286 0.00000 0.00000 -0.31765 0.00000 56 4YY 0.08439 0.00000 0.00000 0.43051 0.00000 57 4ZZ 0.17607 0.00000 0.00000 -0.16151 0.00000 58 4XY 0.00000 0.12177 0.27750 0.00000 0.11272 59 4XZ 0.00000 -0.04349 0.26097 0.00000 0.60961 60 4YZ 0.15867 0.00000 0.00000 0.13437 0.00000 61 5 C 1S -0.01484 0.00000 0.00000 0.00000 0.00000 62 2S -0.45941 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.04176 0.00000 0.00000 -0.06045 64 2PY 0.00000 0.00000 0.00000 0.30858 0.00000 65 2PZ -0.00119 0.00000 0.00000 0.00000 0.00000 66 3S -0.04861 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.25355 0.00000 0.00000 0.04349 68 3PY 0.00000 0.00000 0.00000 2.24493 0.00000 69 3PZ 0.79085 0.00000 0.00000 0.00000 0.00000 70 4XX -0.43539 0.00000 0.00000 0.00000 0.00000 71 4YY 0.28164 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.03001 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.66169 0.00000 0.00000 74 4XZ 0.00000 -0.25357 0.00000 0.00000 0.18908 75 4YZ 0.00000 0.00000 0.00000 -0.10702 0.00000 76 6 C 1S -0.02035 0.00000 0.00000 0.03489 0.00000 77 2S -0.34349 0.00000 0.00000 0.35686 0.00000 78 2PX 0.00000 -0.02428 -0.06943 0.00000 -0.05870 79 2PY 0.15067 0.00000 0.00000 0.02122 0.00000 80 2PZ -0.16686 0.00000 0.00000 -0.19978 0.00000 81 3S 1.14746 0.00000 0.00000 -1.67223 0.00000 82 3PX 0.00000 0.19226 -0.03807 0.00000 -0.15421 83 3PY -0.74781 0.00000 0.00000 0.99977 0.00000 84 3PZ -0.36816 0.00000 0.00000 -1.06448 0.00000 85 4XX -0.25286 0.00000 0.00000 0.31765 0.00000 86 4YY 0.08439 0.00000 0.00000 -0.43051 0.00000 87 4ZZ 0.17607 0.00000 0.00000 0.16151 0.00000 88 4XY 0.00000 -0.12177 0.27750 0.00000 -0.11272 89 4XZ 0.00000 -0.04349 -0.26097 0.00000 0.60961 90 4YZ -0.15867 0.00000 0.00000 0.13437 0.00000 91 7 H 1S 0.05738 0.00000 0.00000 0.21485 0.00000 92 2S 0.20557 0.00000 0.00000 -0.10304 0.00000 93 8 C 1S 0.02685 0.00000 0.00000 0.00000 0.00000 94 2S 0.20587 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.03109 0.00000 0.00000 -0.01209 96 2PY 0.00000 0.00000 0.00000 0.01204 0.00000 97 2PZ -0.05681 0.00000 0.00000 0.00000 0.00000 98 3S -1.14148 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.12362 0.00000 0.00000 -0.03230 100 3PY 0.00000 0.00000 0.00000 0.00962 0.00000 101 3PZ 0.09004 0.00000 0.00000 0.00000 0.00000 102 4XX 0.51939 0.00000 0.00000 0.00000 0.00000 103 4YY -0.68317 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.15992 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 -0.15936 0.00000 0.00000 106 4XZ 0.00000 -0.34136 0.00000 0.00000 0.11204 107 4YZ 0.00000 0.00000 0.00000 0.83393 0.00000 108 9 H 1S 0.39193 0.00000 0.00000 0.46755 0.00000 109 2S 0.02737 0.00000 0.00000 -0.17420 0.00000 110 10 H 1S 0.39193 0.00000 0.00000 -0.46755 0.00000 111 2S 0.02737 0.00000 0.00000 0.17420 0.00000 112 11 H 1S 0.05738 0.00000 0.00000 -0.21485 0.00000 113 2S 0.20557 0.00000 0.00000 0.10304 0.00000 114 12 H 1S -0.05236 0.00000 0.00000 0.09506 0.00000 115 2S -0.11881 0.00000 0.00000 -0.03002 0.00000 116 13 H 1S -0.11119 0.00000 0.00000 0.00000 0.00000 117 2S -0.11538 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.05236 0.00000 0.00000 -0.09506 0.00000 119 2S -0.11881 0.00000 0.00000 0.03002 0.00000 101 102 103 104 105 (A1)--V (B1)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 2.16740 2.22397 2.36216 2.39149 2.42035 1 1 C 1S -0.00476 0.00000 0.06091 -0.07260 0.00000 2 2S 0.02898 0.00000 0.23363 -0.20095 0.00000 3 2PX 0.00000 -0.01494 0.00000 0.00000 0.00546 4 2PY 0.01521 0.00000 0.22440 -0.08719 0.00000 5 2PZ 0.01973 0.00000 0.19750 0.19641 0.00000 6 3S -0.69716 0.00000 -2.59093 2.91240 0.00000 7 3PX 0.00000 -0.16292 0.00000 0.00000 0.00940 8 3PY 0.20680 0.00000 1.34118 -1.14927 0.00000 9 3PZ -0.51833 0.00000 -0.36536 0.77153 0.00000 10 4XX -0.04325 0.00000 0.45913 -0.56049 0.00000 11 4YY 0.23649 0.00000 -0.36912 0.30035 0.00000 12 4ZZ -0.20621 0.00000 -0.08865 0.33065 0.00000 13 4XY 0.00000 0.17887 0.00000 0.00000 0.29235 14 4XZ 0.00000 -0.14358 0.00000 0.00000 0.50351 15 4YZ 0.08640 0.00000 -0.08998 -0.19774 0.00000 16 2 C 1S 0.00869 0.00000 -0.10564 0.00000 0.00000 17 2S -0.01886 0.00000 -0.35844 0.00000 0.00000 18 2PX 0.00000 0.01333 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.26726 0.00000 20 2PZ -0.04664 0.00000 0.13816 0.00000 0.00000 21 3S 0.04239 0.00000 3.94668 0.00000 0.00000 22 3PX 0.00000 0.13832 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -1.00614 0.00000 24 3PZ 0.23133 0.00000 2.02562 0.00000 0.00000 25 4XX 0.13687 0.00000 -0.77825 0.00000 0.00000 26 4YY 0.09646 0.00000 0.47351 0.00000 0.00000 27 4ZZ -0.31962 0.00000 0.25205 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.56898 29 4XZ 0.00000 0.16268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.52884 0.00000 31 3 C 1S -0.00476 0.00000 0.06091 0.07260 0.00000 32 2S 0.02898 0.00000 0.23363 0.20095 0.00000 33 2PX 0.00000 -0.01494 0.00000 0.00000 -0.00546 34 2PY -0.01521 0.00000 -0.22440 -0.08719 0.00000 35 2PZ 0.01973 0.00000 0.19750 -0.19641 0.00000 36 3S -0.69716 0.00000 -2.59093 -2.91240 0.00000 37 3PX 0.00000 -0.16292 0.00000 0.00000 -0.00940 38 3PY -0.20680 0.00000 -1.34118 -1.14927 0.00000 39 3PZ -0.51833 0.00000 -0.36536 -0.77153 0.00000 40 4XX -0.04325 0.00000 0.45913 0.56049 0.00000 41 4YY 0.23649 0.00000 -0.36912 -0.30035 0.00000 42 4ZZ -0.20621 0.00000 -0.08865 -0.33065 0.00000 43 4XY 0.00000 -0.17887 0.00000 0.00000 0.29235 44 4XZ 0.00000 -0.14358 0.00000 0.00000 -0.50351 45 4YZ -0.08640 0.00000 0.08998 -0.19774 0.00000 46 4 C 1S -0.03902 0.00000 0.02881 -0.07432 0.00000 47 2S -0.27862 0.00000 0.04213 -0.32483 0.00000 48 2PX 0.00000 0.03706 0.00000 0.00000 0.02290 49 2PY 0.01528 0.00000 -0.14798 0.00181 0.00000 50 2PZ -0.05891 0.00000 -0.23790 -0.14401 0.00000 51 3S 2.30881 0.00000 -0.10946 3.34574 0.00000 52 3PX 0.00000 0.17774 0.00000 0.00000 0.02011 53 3PY 1.26221 0.00000 -0.30943 1.22711 0.00000 54 3PZ -0.28935 0.00000 -0.36285 -0.73638 0.00000 55 4XX -0.32128 0.00000 0.20952 -0.54841 0.00000 56 4YY 0.49131 0.00000 -0.17173 0.07882 0.00000 57 4ZZ -0.10563 0.00000 0.01844 0.45753 0.00000 58 4XY 0.00000 0.35269 0.00000 0.00000 -0.23875 59 4XZ 0.00000 -0.11526 0.00000 0.00000 -0.47465 60 4YZ -0.19964 0.00000 -0.28467 -0.26718 0.00000 61 5 C 1S 0.01569 0.00000 -0.09009 0.00000 0.00000 62 2S 0.36970 0.00000 -0.08798 0.00000 0.00000 63 2PX 0.00000 0.04453 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.01710 0.00000 65 2PZ 0.48459 0.00000 0.10945 0.00000 0.00000 66 3S -0.74206 0.00000 2.35230 0.00000 0.00000 67 3PX 0.00000 -0.04298 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 1.82099 0.00000 69 3PZ 3.14335 0.00000 -0.22222 0.00000 0.00000 70 4XX 0.05723 0.00000 -0.68267 0.00000 0.00000 71 4YY -0.12484 0.00000 0.32829 0.00000 0.00000 72 4ZZ 0.18384 0.00000 0.32172 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.47780 74 4XZ 0.00000 0.88558 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.20299 0.00000 76 6 C 1S -0.03902 0.00000 0.02881 0.07432 0.00000 77 2S -0.27862 0.00000 0.04213 0.32483 0.00000 78 2PX 0.00000 0.03706 0.00000 0.00000 -0.02290 79 2PY -0.01528 0.00000 0.14798 0.00181 0.00000 80 2PZ -0.05891 0.00000 -0.23790 0.14401 0.00000 81 3S 2.30881 0.00000 -0.10946 -3.34574 0.00000 82 3PX 0.00000 0.17774 0.00000 0.00000 -0.02011 83 3PY -1.26221 0.00000 0.30943 1.22711 0.00000 84 3PZ -0.28935 0.00000 -0.36285 0.73638 0.00000 85 4XX -0.32128 0.00000 0.20952 0.54841 0.00000 86 4YY 0.49131 0.00000 -0.17173 -0.07882 0.00000 87 4ZZ -0.10563 0.00000 0.01844 -0.45753 0.00000 88 4XY 0.00000 -0.35269 0.00000 0.00000 -0.23875 89 4XZ 0.00000 -0.11526 0.00000 0.00000 0.47465 90 4YZ 0.19964 0.00000 0.28467 -0.26718 0.00000 91 7 H 1S -0.30792 0.00000 -0.04500 0.22924 0.00000 92 2S 0.44123 0.00000 -0.02988 -0.35000 0.00000 93 8 C 1S 0.06856 0.00000 0.03644 0.00000 0.00000 94 2S 0.22546 0.00000 -0.02506 0.00000 0.00000 95 2PX 0.00000 -0.09811 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.01392 0.00000 97 2PZ 0.20408 0.00000 0.22895 0.00000 0.00000 98 3S -2.92550 0.00000 -0.89224 0.00000 0.00000 99 3PX 0.00000 -0.13903 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 -0.75287 0.00000 101 3PZ 1.63202 0.00000 0.34532 0.00000 0.00000 102 4XX 0.60097 0.00000 0.32112 0.00000 0.00000 103 4YY 0.32039 0.00000 0.09237 0.00000 0.00000 104 4ZZ -0.81212 0.00000 -0.35749 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.08579 106 4XZ 0.00000 0.65993 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.03142 0.00000 108 9 H 1S 0.10072 0.00000 0.05953 -0.10214 0.00000 109 2S -0.14220 0.00000 0.07161 -0.23470 0.00000 110 10 H 1S 0.10072 0.00000 0.05953 0.10214 0.00000 111 2S -0.14220 0.00000 0.07161 0.23470 0.00000 112 11 H 1S -0.30792 0.00000 -0.04500 -0.22924 0.00000 113 2S 0.44123 0.00000 -0.02988 0.35000 0.00000 114 12 H 1S -0.05923 0.00000 0.11970 0.25880 0.00000 115 2S -0.06550 0.00000 -0.33909 -0.42004 0.00000 116 13 H 1S 0.23016 0.00000 -0.14421 0.00000 0.00000 117 2S -0.04373 0.00000 0.49643 0.00000 0.00000 118 14 H 1S -0.05923 0.00000 0.11970 -0.25880 0.00000 119 2S -0.06550 0.00000 -0.33909 0.42004 0.00000 106 107 108 109 110 (A1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 2.49703 2.52763 2.53586 2.60193 2.66977 1 1 C 1S 0.03494 -0.00896 -0.03916 0.01264 -0.09443 2 2S 0.42241 0.12281 -0.06629 -0.14046 -0.51332 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.09599 0.10077 0.09817 0.26675 -0.11790 5 2PZ -0.14971 0.42757 0.26785 0.16267 0.05326 6 3S -3.82709 0.27351 1.14168 -0.46808 6.52127 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.95343 0.74074 -0.83305 0.62437 -3.06260 9 3PZ -0.97018 0.87227 0.42349 1.17560 2.17470 10 4XX 0.19059 -0.08971 -0.24705 0.06211 -0.45469 11 4YY -0.43923 -0.45794 -0.20193 -0.51041 0.12013 12 4ZZ 0.17000 0.61981 0.39693 0.38765 0.35885 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 0.28011 -0.37765 0.50123 -0.41955 -0.00827 16 2 C 1S -0.03320 -0.03869 0.00000 0.00000 0.07739 17 2S -0.38840 0.12902 0.00000 0.00000 0.45330 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.34419 0.45259 0.00000 20 2PZ 0.03653 0.22902 0.00000 0.00000 -0.09383 21 3S 3.77094 1.64421 0.00000 0.00000 -5.92889 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.14845 1.69128 0.00000 24 3PZ 1.90211 0.39289 0.00000 0.00000 -3.42147 25 4XX -0.16661 -0.21501 0.00000 0.00000 0.34860 26 4YY -0.42073 0.34379 0.00000 0.00000 -0.37442 27 4ZZ 0.71521 -0.04820 0.00000 0.00000 -0.00348 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 0.13613 0.85618 0.00000 31 3 C 1S 0.03494 -0.00896 0.03916 -0.01264 -0.09443 32 2S 0.42241 0.12281 0.06629 0.14046 -0.51332 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.09599 -0.10077 0.09817 0.26675 0.11790 35 2PZ -0.14971 0.42757 -0.26785 -0.16267 0.05326 36 3S -3.82709 0.27351 -1.14168 0.46808 6.52127 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -1.95343 -0.74074 -0.83305 0.62437 3.06260 39 3PZ -0.97018 0.87227 -0.42349 -1.17560 2.17470 40 4XX 0.19059 -0.08971 0.24705 -0.06211 -0.45469 41 4YY -0.43923 -0.45794 0.20193 0.51041 0.12013 42 4ZZ 0.17000 0.61981 -0.39693 -0.38765 0.35885 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 -0.28011 0.37765 0.50123 -0.41955 0.00827 46 4 C 1S -0.07166 0.01616 -0.06531 -0.02151 0.08114 47 2S -0.37278 -0.21630 -0.08689 0.13624 0.54435 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.19295 -0.01353 0.05103 0.18715 -0.00556 50 2PZ 0.19986 0.32909 -0.17964 -0.07765 0.16467 51 3S 4.34392 -0.26139 2.83374 1.06568 -6.32026 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 2.35877 0.82351 1.32443 0.00317 -2.91896 54 3PZ -1.18192 0.87798 0.22396 -0.45694 1.99348 55 4XX -0.36943 0.12274 -0.37410 -0.12646 0.40044 56 4YY 0.17346 0.54728 -0.04437 0.19089 -0.26444 57 4ZZ 0.14525 -0.69380 0.37007 0.04687 -0.21350 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 0.17771 0.25622 0.62838 -0.05724 0.17542 61 5 C 1S 0.07222 0.03554 0.00000 0.00000 -0.12649 62 2S 0.37461 -0.13529 0.00000 0.00000 -0.39813 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.34116 0.03181 0.00000 65 2PZ 0.27797 0.10784 0.00000 0.00000 0.35056 66 3S -3.91857 -1.26414 0.00000 0.00000 6.89614 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 2.55654 0.38340 0.00000 69 3PZ 3.40793 0.81480 0.00000 0.00000 -2.49430 70 4XX 0.36583 0.16595 0.00000 0.00000 -0.65629 71 4YY -0.71716 0.00296 0.00000 0.00000 -0.30155 72 4ZZ 0.40250 -0.21613 0.00000 0.00000 0.90309 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 -0.28499 -0.66778 0.00000 76 6 C 1S -0.07166 0.01616 0.06531 0.02151 0.08114 77 2S -0.37278 -0.21630 0.08689 -0.13624 0.54435 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.19295 0.01353 0.05103 0.18715 0.00556 80 2PZ 0.19986 0.32909 0.17964 0.07765 0.16467 81 3S 4.34392 -0.26139 -2.83374 -1.06568 -6.32026 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -2.35877 -0.82351 1.32443 0.00317 2.91896 84 3PZ -1.18192 0.87798 -0.22396 0.45694 1.99348 85 4XX -0.36943 0.12274 0.37410 0.12646 0.40044 86 4YY 0.17346 0.54728 0.04437 -0.19089 -0.26444 87 4ZZ 0.14525 -0.69380 -0.37007 -0.04687 -0.21350 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 -0.17771 -0.25622 0.62838 -0.05724 -0.17542 91 7 H 1S 0.06284 0.01249 -0.18729 0.10207 0.07876 92 2S 0.60238 0.11507 -0.08030 -0.09047 -0.81076 93 8 C 1S 0.00837 0.01401 0.00000 0.00000 0.05846 94 2S -0.13811 0.13996 0.00000 0.00000 -0.08636 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.00248 0.05532 0.00000 97 2PZ 0.24037 -0.11644 0.00000 0.00000 0.47655 98 3S -1.33240 -0.53094 0.00000 0.00000 -0.69867 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.79985 -0.35791 0.00000 101 3PZ 0.67306 0.36355 0.00000 0.00000 0.60196 102 4XX 0.04658 0.07484 0.00000 0.00000 0.36891 103 4YY 0.23004 -0.09179 0.00000 0.00000 0.32227 104 4ZZ -0.31778 0.08522 0.00000 0.00000 -0.67198 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.14296 -0.48882 0.00000 108 9 H 1S -0.04305 0.06547 -0.02682 -0.23235 0.01840 109 2S -0.06606 -0.11825 -0.28063 -0.04994 -0.02272 110 10 H 1S -0.04305 0.06547 0.02682 0.23235 0.01840 111 2S -0.06606 -0.11825 0.28063 0.04994 -0.02272 112 11 H 1S 0.06284 0.01249 0.18729 -0.10207 0.07876 113 2S 0.60238 0.11507 0.08030 0.09047 -0.81076 114 12 H 1S 0.19870 -0.09623 -0.27355 -0.00065 0.01884 115 2S -0.56480 -0.00902 -0.12681 -0.02428 0.85994 116 13 H 1S -0.34374 -0.00727 0.00000 0.00000 -0.10789 117 2S 0.54294 0.10134 0.00000 0.00000 -0.69745 118 14 H 1S 0.19870 -0.09623 0.27355 0.00065 0.01884 119 2S -0.56480 -0.00902 0.12681 0.02428 0.85994 111 112 113 114 115 (B2)--V (A1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 2.87546 3.17767 3.85652 3.87689 3.91695 1 1 C 1S -0.00158 -0.07107 -0.08765 -0.20904 0.23148 2 2S -0.08335 -0.07280 0.69572 1.33010 -1.43004 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.12261 -0.08934 -0.01924 -0.06908 -0.06849 5 2PZ -0.32110 0.06224 0.06495 -0.06243 -0.07907 6 3S 0.02184 3.99360 -0.33215 0.69461 -0.67923 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.80594 -1.92366 0.24071 -0.05934 0.13281 9 3PZ -1.15954 1.17570 -0.21079 0.11734 0.02012 10 4XX 0.00832 -0.29696 -0.34622 -0.80708 0.90262 11 4YY 0.42920 -0.14429 -0.37712 -0.71396 0.92419 12 4ZZ -0.47567 0.35757 -0.30048 -0.80682 0.80076 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 0.20750 0.60397 0.01331 0.07399 0.02148 16 2 C 1S 0.00000 0.08229 -0.06694 -0.28567 0.00000 17 2S 0.00000 0.03979 0.46792 1.85029 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.26818 0.00000 0.00000 0.00000 -0.16303 20 2PZ 0.00000 -0.09642 0.04467 0.00767 0.00000 21 3S 0.00000 -3.94569 0.41850 0.54415 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.38966 0.00000 0.00000 0.00000 0.14365 24 3PZ 0.00000 -2.15811 0.12727 -0.08055 0.00000 25 4XX 0.00000 0.34126 -0.25122 -1.11269 0.00000 26 4YY 0.00000 -0.66823 -0.20381 -1.05320 0.00000 27 4ZZ 0.00000 0.49840 -0.27012 -1.09970 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 -0.49135 0.00000 0.00000 0.00000 -0.12967 31 3 C 1S 0.00158 -0.07107 -0.08765 -0.20904 -0.23148 32 2S 0.08335 -0.07280 0.69572 1.33010 1.43004 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.12261 0.08934 0.01924 0.06908 -0.06849 35 2PZ 0.32110 0.06224 0.06495 -0.06243 0.07907 36 3S -0.02184 3.99360 -0.33215 0.69461 0.67923 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.80594 1.92366 -0.24071 0.05934 0.13281 39 3PZ 1.15954 1.17570 -0.21079 0.11734 -0.02012 40 4XX -0.00832 -0.29696 -0.34622 -0.80708 -0.90262 41 4YY -0.42920 -0.14429 -0.37712 -0.71396 -0.92419 42 4ZZ 0.47567 0.35757 -0.30048 -0.80682 -0.80076 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 0.20750 -0.60397 -0.01331 -0.07399 0.02148 46 4 C 1S -0.01155 0.07109 -0.17360 -0.05138 -0.25061 47 2S -0.00969 0.07666 1.10120 0.41876 1.58366 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.21541 -0.05870 0.06333 -0.01832 -0.06899 50 2PZ 0.35073 0.08581 0.04467 -0.12707 -0.06210 51 3S 0.23807 -3.85724 0.79272 -0.09031 0.57432 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.90110 -1.90541 0.28656 -0.13230 0.00714 54 3PZ 1.26390 1.19089 -0.27750 0.21844 -0.02024 55 4XX -0.03276 0.28736 -0.66405 -0.20299 -0.97877 56 4YY 0.56414 0.17406 -0.56430 -0.27211 -1.01098 57 4ZZ -0.54959 -0.35905 -0.66340 -0.13905 -0.92162 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 0.30792 -0.56877 0.06364 -0.03746 -0.03275 61 5 C 1S 0.00000 -0.05507 -0.27436 0.08852 0.00000 62 2S 0.00000 -0.19831 1.83552 -0.54866 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.27630 0.00000 0.00000 0.00000 -0.14977 65 2PZ 0.00000 -0.17188 0.03324 -0.15913 0.00000 66 3S 0.00000 3.19029 0.25158 -0.04678 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 1.81837 0.00000 0.00000 0.00000 -0.12161 69 3PZ 0.00000 -2.49110 0.54939 0.05898 0.00000 70 4XX 0.00000 -0.19997 -1.07610 0.35833 0.00000 71 4YY 0.00000 0.71213 -1.00985 0.41696 0.00000 72 4ZZ 0.00000 -0.52573 -1.01520 0.22839 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 -0.96139 0.00000 0.00000 0.00000 0.16627 76 6 C 1S 0.01155 0.07109 -0.17360 -0.05138 0.25061 77 2S 0.00969 0.07666 1.10120 0.41876 -1.58366 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.21541 0.05870 -0.06333 0.01832 -0.06899 80 2PZ -0.35073 0.08581 0.04467 -0.12707 0.06210 81 3S -0.23807 -3.85724 0.79272 -0.09031 -0.57432 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.90110 1.90541 -0.28656 0.13230 0.00714 84 3PZ -1.26390 1.19089 -0.27750 0.21844 0.02024 85 4XX 0.03276 0.28736 -0.66405 -0.20299 0.97877 86 4YY -0.56414 0.17406 -0.56430 -0.27211 1.01098 87 4ZZ 0.54959 -0.35905 -0.66340 -0.13905 0.92162 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 0.30792 0.56877 -0.06364 0.03746 -0.03275 91 7 H 1S 0.01321 -0.26906 0.10096 0.00872 -0.10447 92 2S -0.03851 -0.39938 0.00508 -0.13171 0.17980 93 8 C 1S 0.00000 0.00000 -0.25217 0.21241 0.00000 94 2S 0.00000 0.19083 1.72356 -1.33312 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.03613 0.00000 0.00000 0.00000 -0.01454 97 2PZ 0.00000 -0.24064 -0.07198 -0.02504 0.00000 98 3S 0.00000 0.80403 0.34783 -0.81372 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY -0.33471 0.00000 0.00000 0.00000 0.15031 101 3PZ 0.00000 -0.30576 0.22422 0.00621 0.00000 102 4XX 0.00000 -0.01547 -0.97719 0.81638 0.00000 103 4YY 0.00000 -0.13982 -1.02550 0.81046 0.00000 104 4ZZ 0.00000 0.20585 -0.93766 0.85878 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.46009 0.00000 0.00000 0.00000 0.00272 108 9 H 1S -0.17231 0.03488 0.11628 -0.07299 0.01494 109 2S -0.07717 -0.00322 -0.22845 0.19825 0.06834 110 10 H 1S 0.17231 0.03488 0.11628 -0.07299 -0.01494 111 2S 0.07717 -0.00322 -0.22845 0.19825 -0.06834 112 11 H 1S -0.01321 -0.26906 0.10096 0.00872 0.10447 113 2S 0.03851 -0.39938 0.00508 -0.13171 -0.17980 114 12 H 1S 0.01091 0.26810 0.03984 0.09642 0.09947 115 2S -0.02761 0.38594 -0.15287 -0.13581 -0.14022 116 13 H 1S 0.00000 -0.25645 0.04109 0.12035 0.00000 117 2S 0.00000 -0.34046 -0.04350 -0.23692 0.00000 118 14 H 1S -0.01091 0.26810 0.03984 0.09642 -0.09947 119 2S 0.02761 0.38594 -0.15287 -0.13581 0.14022 116 117 118 119 (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 3.92851 4.11303 4.17400 4.47885 1 1 C 1S -0.04350 -0.25596 0.17588 -0.19833 2 2S 0.21847 1.48623 -0.97983 0.91269 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY -0.06126 0.07043 -0.14839 0.11844 5 2PZ -0.15878 -0.16635 -0.05741 -0.09823 6 3S 0.18225 1.60867 -1.46482 3.33809 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00316 -0.22503 0.44143 -1.19464 9 3PZ 0.11243 0.24852 -0.12405 0.76769 10 4XX -0.16743 -0.95459 0.64891 -0.67101 11 4YY -0.06025 -1.01184 0.79363 -0.80644 12 4ZZ -0.26388 -1.21472 0.72769 -0.96670 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.05647 -0.05731 0.13940 -0.14678 16 2 C 1S -0.21239 0.00000 -0.26550 0.19054 17 2S 1.27576 0.00000 1.53080 -0.90292 18 2PX 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.18362 0.00000 0.00000 20 2PZ -0.05899 0.00000 -0.14916 0.13534 21 3S 0.71288 0.00000 2.11695 -3.19197 22 3PX 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.20359 0.00000 0.00000 24 3PZ 0.09571 0.00000 0.55666 -1.32448 25 4XX -0.82413 0.00000 -0.97878 0.65227 26 4YY -0.85181 0.00000 -1.33058 1.00439 27 4ZZ -0.80525 0.00000 -1.04143 0.70836 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.15352 0.00000 0.00000 31 3 C 1S -0.04350 0.25596 0.17588 -0.19833 32 2S 0.21847 -1.48623 -0.97983 0.91269 33 2PX 0.00000 0.00000 0.00000 0.00000 34 2PY 0.06126 0.07043 0.14839 -0.11844 35 2PZ -0.15878 0.16635 -0.05741 -0.09823 36 3S 0.18225 -1.60867 -1.46482 3.33809 37 3PX 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00316 -0.22503 -0.44143 1.19464 39 3PZ 0.11243 -0.24852 -0.12405 0.76769 40 4XX -0.16743 0.95459 0.64891 -0.67101 41 4YY -0.06025 1.01184 0.79363 -0.80644 42 4ZZ -0.26388 1.21472 0.72769 -0.96670 43 4XY 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.05647 -0.05731 -0.13940 0.14678 46 4 C 1S 0.20178 -0.23301 0.07516 0.20869 47 2S -1.17956 1.34379 -0.53283 -1.00806 48 2PX 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00481 -0.05935 0.10647 0.12171 50 2PZ -0.06899 0.17388 0.11285 -0.10002 51 3S -0.85991 1.57257 -0.11519 -3.39205 52 3PX 0.00000 0.00000 0.00000 0.00000 53 3PY -0.08279 0.22014 0.01026 -1.21619 54 3PZ 0.01175 -0.22870 -0.20510 0.74469 55 4XX 0.77837 -0.86799 0.28785 0.71156 56 4YY 0.70682 -0.91389 0.45445 0.87714 57 4ZZ 0.85022 -1.13356 0.26208 1.01802 58 4XY 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00460 -0.04768 0.08226 0.15008 61 5 C 1S 0.12108 0.00000 -0.27428 -0.25495 62 2S -0.69567 0.00000 1.65845 1.29307 63 2PX 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.14493 0.00000 0.00000 65 2PZ 0.23513 0.00000 -0.06628 0.02846 66 3S -0.25156 0.00000 1.34287 3.40293 67 3PX 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.22842 0.00000 0.00000 69 3PZ -0.18583 0.00000 0.02558 -1.42164 70 4XX 0.46192 0.00000 -1.02113 -0.88288 71 4YY 0.28709 0.00000 -1.20786 -1.23089 72 4ZZ 0.69551 0.00000 -1.32126 -1.13027 73 4XY 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.14684 0.00000 0.00000 76 6 C 1S 0.20178 0.23301 0.07516 0.20869 77 2S -1.17956 -1.34379 -0.53283 -1.00806 78 2PX 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00481 -0.05935 -0.10647 -0.12171 80 2PZ -0.06899 -0.17388 0.11285 -0.10002 81 3S -0.85991 -1.57257 -0.11519 -3.39205 82 3PX 0.00000 0.00000 0.00000 0.00000 83 3PY 0.08279 0.22014 -0.01026 1.21619 84 3PZ 0.01175 0.22870 -0.20510 0.74469 85 4XX 0.77837 0.86799 0.28785 0.71156 86 4YY 0.70682 0.91389 0.45445 0.87714 87 4ZZ 0.85022 1.13356 0.26208 1.01802 88 4XY 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00460 -0.04768 -0.08226 -0.15008 91 7 H 1S -0.06117 -0.07608 -0.02601 -0.08940 92 2S 0.17408 0.15560 0.08767 -0.12632 93 8 C 1S -0.30317 0.00000 0.12786 0.08201 94 2S 1.84033 0.00000 -0.78711 -0.49770 95 2PX 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 -0.01196 0.00000 0.00000 97 2PZ 0.17781 0.00000 -0.20186 -0.16507 98 3S 1.38544 0.00000 -0.85305 -0.21181 99 3PX 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.01404 0.00000 0.00000 101 3PZ -0.05831 0.00000 0.08357 -0.02772 102 4XX -1.16112 0.00000 0.46117 0.27621 103 4YY -1.13234 0.00000 0.50283 0.35112 104 4ZZ -1.37165 0.00000 0.76564 0.52953 105 4XY 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00799 0.00000 0.00000 108 9 H 1S 0.09191 0.00263 -0.04157 -0.03492 109 2S -0.30026 0.02382 0.15158 0.08815 110 10 H 1S 0.09191 -0.00263 -0.04157 -0.03492 111 2S -0.30026 -0.02382 0.15158 0.08815 112 11 H 1S -0.06117 0.07608 -0.02601 -0.08940 113 2S 0.17408 -0.15560 0.08767 -0.12632 114 12 H 1S 0.01875 -0.08777 -0.05580 0.08270 115 2S -0.01538 0.16117 0.05477 0.13326 116 13 H 1S 0.08124 0.00000 0.08444 -0.07525 117 2S -0.13196 0.00000 -0.12057 -0.10602 118 14 H 1S 0.01875 0.08777 -0.05580 0.08270 119 2S -0.01538 -0.16117 0.05477 0.13326 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05274 2 2S -0.06420 0.33321 3 2PX 0.00000 0.00000 0.32420 4 2PY -0.00615 0.00596 0.00000 0.43245 5 2PZ 0.00215 -0.00232 0.00000 -0.01393 0.42688 6 3S -0.16887 0.26047 0.00000 0.03614 -0.02220 7 3PX 0.00000 0.00000 0.20357 0.00000 0.00000 8 3PY -0.00252 0.02277 0.00000 0.13892 -0.02352 9 3PZ 0.00391 -0.01909 0.00000 -0.01845 0.12300 10 4XX -0.01146 -0.01586 0.00000 -0.00055 0.00009 11 4YY -0.01997 0.00187 0.00000 0.00210 -0.01852 12 4ZZ -0.01774 -0.00192 0.00000 0.00414 0.01379 13 4XY 0.00000 0.00000 -0.00811 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00743 0.00000 0.00000 15 4YZ 0.00256 -0.00459 0.00000 -0.01876 0.00108 16 2 C 1S 0.01597 -0.03243 0.00000 0.06951 0.03688 17 2S -0.03264 0.05740 0.00000 -0.14501 -0.08115 18 2PX 0.00000 0.00000 0.19507 0.00000 0.00000 19 2PY -0.06719 0.14161 0.00000 -0.24512 -0.14527 20 2PZ -0.03974 0.07916 0.00000 -0.14647 -0.06859 21 3S 0.00784 0.01584 0.00000 -0.13133 -0.04350 22 3PX 0.00000 0.00000 0.11721 0.00000 0.00000 23 3PY -0.00823 0.02509 0.00000 -0.06773 -0.06615 24 3PZ -0.00506 0.02733 0.00000 -0.04437 -0.00983 25 4XX 0.00180 -0.00420 0.00000 0.00574 0.00236 26 4YY -0.00497 0.00804 0.00000 0.00437 -0.00912 27 4ZZ 0.00089 -0.00285 0.00000 0.00051 0.01288 28 4XY 0.00000 0.00000 0.01127 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00699 0.00000 0.00000 30 4YZ -0.00483 0.00965 0.00000 -0.01278 0.00182 31 3 C 1S -0.00289 0.00752 0.00000 -0.01468 -0.00099 32 2S 0.00752 -0.01694 0.00000 0.03818 0.00506 33 2PX 0.00000 0.00000 -0.01631 0.00000 0.00000 34 2PY 0.01468 -0.03818 0.00000 0.06028 0.01125 35 2PZ -0.00099 0.00506 0.00000 -0.01125 0.00656 36 3S -0.00697 -0.00393 0.00000 0.04211 -0.02783 37 3PX 0.00000 0.00000 -0.01913 0.00000 0.00000 38 3PY 0.00136 -0.01343 0.00000 0.02694 -0.01451 39 3PZ -0.00664 0.00884 0.00000 -0.03265 0.00872 40 4XX 0.00003 0.00021 0.00000 0.00023 0.00019 41 4YY -0.00162 0.00349 0.00000 -0.00986 -0.00405 42 4ZZ 0.00104 -0.00187 0.00000 0.00423 0.00231 43 4XY 0.00000 0.00000 0.00680 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00662 0.00000 0.00000 45 4YZ -0.00093 0.00217 0.00000 -0.00346 -0.00214 46 4 C 1S -0.00299 0.00500 0.00000 -0.00743 0.00242 47 2S 0.00518 -0.01066 0.00000 0.01537 -0.00489 48 2PX 0.00000 0.00000 -0.10756 0.00000 0.00000 49 2PY 0.00667 -0.01504 0.00000 0.01316 -0.02316 50 2PZ -0.00427 0.00798 0.00000 -0.02362 -0.01749 51 3S 0.01979 -0.02789 0.00000 0.05807 -0.01056 52 3PX 0.00000 0.00000 -0.08522 0.00000 0.00000 53 3PY 0.00982 -0.01456 0.00000 0.01359 -0.01643 54 3PZ -0.00851 0.01139 0.00000 -0.01201 -0.00018 55 4XX -0.00038 0.00046 0.00000 -0.00030 0.00010 56 4YY 0.00009 -0.00046 0.00000 -0.00052 -0.00212 57 4ZZ -0.00018 0.00045 0.00000 0.00071 0.00202 58 4XY 0.00000 0.00000 0.00048 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00065 0.00000 0.00000 60 4YZ -0.00034 0.00100 0.00000 -0.00145 -0.00074 61 5 C 1S -0.00309 0.00788 0.00000 -0.00613 0.01373 62 2S 0.00814 -0.01812 0.00000 0.01386 -0.03505 63 2PX 0.00000 0.00000 -0.01208 0.00000 0.00000 64 2PY 0.00975 -0.02442 0.00000 0.01939 -0.03666 65 2PZ -0.01138 0.02890 0.00000 -0.01376 0.04402 66 3S -0.00252 -0.01284 0.00000 0.05824 -0.04021 67 3PX 0.00000 0.00000 -0.01108 0.00000 0.00000 68 3PY 0.00111 -0.00832 0.00000 0.05329 -0.00510 69 3PZ 0.00944 -0.01015 0.00000 0.00485 -0.03120 70 4XX 0.00009 0.00010 0.00000 0.00012 -0.00022 71 4YY 0.00098 -0.00212 0.00000 0.00007 -0.00358 72 4ZZ -0.00162 0.00367 0.00000 -0.00103 0.00958 73 4XY 0.00000 0.00000 0.01146 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00628 0.00000 0.00000 75 4YZ 0.00100 -0.00189 0.00000 0.00095 -0.00631 76 6 C 1S 0.01744 -0.03552 0.00000 0.00033 -0.08229 77 2S -0.03611 0.06331 0.00000 0.00407 0.17448 78 2PX 0.00000 0.00000 0.25406 0.00000 0.00000 79 2PY 0.00119 -0.00007 0.00000 0.01960 -0.00118 80 2PZ 0.08177 -0.16754 0.00000 -0.00528 -0.32696 81 3S 0.01133 0.01189 0.00000 -0.03034 0.10625 82 3PX 0.00000 0.00000 0.16104 0.00000 0.00000 83 3PY -0.00539 -0.00148 0.00000 0.02691 0.02941 84 3PZ 0.01135 -0.03766 0.00000 -0.02168 -0.09589 85 4XX 0.00183 -0.00425 0.00000 0.00082 -0.00602 86 4YY 0.00321 -0.00767 0.00000 -0.00046 -0.01261 87 4ZZ -0.00660 0.01173 0.00000 -0.00073 0.00512 88 4XY 0.00000 0.00000 -0.00152 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.01360 0.00000 0.00000 90 4YZ 0.00004 0.00019 0.00000 -0.01472 0.00298 91 7 H 1S 0.01253 -0.02733 0.00000 -0.02116 -0.03989 92 2S 0.01394 -0.02523 0.00000 -0.04084 -0.06914 93 8 C 1S 0.00218 -0.00554 0.00000 0.00100 -0.01050 94 2S -0.00551 0.01238 0.00000 -0.00127 0.02613 95 2PX 0.00000 0.00000 -0.05736 0.00000 0.00000 96 2PY -0.00361 0.00722 0.00000 0.00332 0.01229 97 2PZ 0.00772 -0.01930 0.00000 0.00547 -0.03553 98 3S -0.01348 0.02881 0.00000 -0.02074 0.07460 99 3PX 0.00000 0.00000 -0.04886 0.00000 0.00000 100 3PY 0.00080 0.00047 0.00000 -0.01000 -0.01075 101 3PZ 0.00519 -0.01261 0.00000 0.01375 -0.02877 102 4XX 0.00001 -0.00018 0.00000 0.00021 0.00008 103 4YY 0.00033 -0.00091 0.00000 -0.00004 -0.00154 104 4ZZ 0.00019 -0.00032 0.00000 0.00005 -0.00105 105 4XY 0.00000 0.00000 0.00163 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00128 0.00000 0.00000 107 4YZ -0.00090 0.00187 0.00000 -0.00069 0.00359 108 9 H 1S 0.00391 -0.00879 0.00000 0.00191 -0.01652 109 2S 0.00612 -0.01274 0.00000 0.00106 -0.03284 110 10 H 1S -0.00229 0.00408 0.00000 -0.00064 0.00829 111 2S -0.00154 0.00244 0.00000 -0.00134 0.00712 112 11 H 1S -0.00088 0.00187 0.00000 -0.00248 0.00200 113 2S 0.00232 -0.00385 0.00000 0.00214 -0.00582 114 12 H 1S -0.00769 0.01798 0.00000 -0.03253 -0.01562 115 2S -0.00970 0.02008 0.00000 -0.05225 -0.02163 116 13 H 1S 0.01262 -0.02715 0.00000 0.02628 0.03927 117 2S 0.01262 -0.02240 0.00000 0.03690 0.06523 118 14 H 1S -0.06323 0.12198 0.00000 0.23121 -0.14134 119 2S -0.01335 0.02633 0.00000 0.16323 -0.09772 6 7 8 9 10 6 3S 0.23421 7 3PX 0.00000 0.12881 8 3PY 0.02686 0.00000 0.04808 9 3PZ -0.01757 0.00000 -0.01110 0.04287 10 4XX -0.01113 0.00000 -0.00122 0.00090 0.00089 11 4YY 0.00397 0.00000 0.00169 -0.00466 0.00000 12 4ZZ -0.00246 0.00000 0.00054 0.00323 0.00018 13 4XY 0.00000 -0.00495 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00454 0.00000 0.00000 0.00000 15 4YZ -0.00611 0.00000 -0.00610 0.00174 0.00023 16 2 C 1S 0.00859 0.00000 0.00757 0.00511 0.00177 17 2S 0.01589 0.00000 -0.03516 -0.00664 -0.00423 18 2PX 0.00000 0.11971 0.00000 0.00000 0.00000 19 2PY 0.09394 0.00000 -0.06273 -0.05526 -0.00503 20 2PZ 0.09444 0.00000 -0.04011 -0.00400 -0.00364 21 3S -0.02032 0.00000 -0.03354 0.00452 -0.00212 22 3PX 0.00000 0.07227 0.00000 0.00000 0.00000 23 3PY 0.01279 0.00000 -0.01584 -0.02048 -0.00081 24 3PZ 0.03089 0.00000 -0.01223 0.00088 -0.00126 25 4XX -0.00177 0.00000 0.00131 0.00017 0.00028 26 4YY 0.00932 0.00000 0.00184 -0.00337 -0.00033 27 4ZZ -0.00618 0.00000 0.00016 0.00369 0.00010 28 4XY 0.00000 0.00737 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00414 0.00000 0.00000 0.00000 30 4YZ 0.00709 0.00000 -0.00396 -0.00053 -0.00037 31 3 C 1S -0.00697 0.00000 -0.00136 -0.00664 0.00003 32 2S -0.00393 0.00000 0.01343 0.00884 0.00021 33 2PX 0.00000 -0.01913 0.00000 0.00000 0.00000 34 2PY -0.04211 0.00000 0.02694 0.03265 -0.00023 35 2PZ -0.02783 0.00000 0.01451 0.00872 0.00019 36 3S 0.02180 0.00000 0.01387 -0.00118 0.00025 37 3PX 0.00000 -0.01685 0.00000 0.00000 0.00000 38 3PY -0.01387 0.00000 0.01227 0.00477 0.00007 39 3PZ -0.00118 0.00000 -0.00477 0.00770 -0.00016 40 4XX 0.00025 0.00000 -0.00007 -0.00016 0.00002 41 4YY 0.00404 0.00000 -0.00356 -0.00110 -0.00017 42 4ZZ -0.00338 0.00000 0.00164 0.00014 0.00010 43 4XY 0.00000 0.00409 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00465 0.00000 0.00000 0.00000 45 4YZ 0.00211 0.00000 -0.00152 -0.00212 -0.00002 46 4 C 1S 0.02275 0.00000 -0.01006 0.00567 -0.00040 47 2S -0.02988 0.00000 0.01271 -0.00580 0.00047 48 2PX 0.00000 -0.08114 0.00000 0.00000 0.00000 49 2PY -0.04328 0.00000 0.00146 -0.01441 0.00003 50 2PZ 0.02351 0.00000 -0.02063 -0.01583 -0.00032 51 3S -0.04728 0.00000 0.02421 -0.00908 0.00092 52 3PX 0.00000 -0.06168 0.00000 0.00000 0.00000 53 3PY -0.02416 0.00000 0.00258 -0.00770 0.00023 54 3PZ 0.01909 0.00000 -0.00665 0.00050 -0.00034 55 4XX 0.00123 0.00000 -0.00034 0.00025 0.00000 56 4YY -0.00025 0.00000 -0.00070 -0.00171 -0.00002 57 4ZZ 0.00151 0.00000 0.00052 0.00167 0.00001 58 4XY 0.00000 -0.00020 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00034 0.00000 0.00000 0.00000 60 4YZ 0.00075 0.00000 -0.00101 -0.00117 0.00001 61 5 C 1S -0.00595 0.00000 0.00416 0.00366 0.00001 62 2S -0.00441 0.00000 -0.00012 -0.01436 0.00028 63 2PX 0.00000 -0.02295 0.00000 0.00000 0.00000 64 2PY -0.00619 0.00000 0.00809 -0.00835 0.00015 65 2PZ 0.07794 0.00000 0.00032 0.04701 0.00034 66 3S 0.00045 0.00000 0.01279 -0.02349 0.00039 67 3PX 0.00000 -0.01576 0.00000 0.00000 0.00000 68 3PY -0.00252 0.00000 0.01773 -0.00112 0.00001 69 3PZ -0.00139 0.00000 0.00149 -0.00672 0.00059 70 4XX -0.00001 0.00000 0.00014 0.00006 0.00003 71 4YY -0.00371 0.00000 -0.00014 -0.00203 0.00002 72 4ZZ 0.00333 0.00000 -0.00002 0.00363 -0.00012 73 4XY 0.00000 0.00749 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00406 0.00000 0.00000 0.00000 75 4YZ -0.00124 0.00000 0.00097 -0.00077 0.00012 76 6 C 1S 0.00734 0.00000 -0.00343 -0.01044 0.00191 77 2S 0.01888 0.00000 -0.00517 0.03831 -0.00446 78 2PX 0.00000 0.15537 0.00000 0.00000 0.00000 79 2PY -0.00358 0.00000 0.01029 0.01796 0.00056 80 2PZ -0.12735 0.00000 0.00139 -0.08535 0.00667 81 3S -0.03062 0.00000 -0.01643 0.01542 -0.00197 82 3PX 0.00000 0.09937 0.00000 0.00000 0.00000 83 3PY -0.00050 0.00000 0.00872 0.01620 0.00027 84 3PZ -0.02223 0.00000 -0.00455 -0.01999 0.00150 85 4XX -0.00200 0.00000 0.00042 -0.00124 0.00028 86 4YY -0.00737 0.00000 -0.00021 -0.00386 0.00028 87 4ZZ 0.01077 0.00000 0.00050 0.00179 -0.00047 88 4XY 0.00000 -0.00047 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00881 0.00000 0.00000 0.00000 90 4YZ -0.00254 0.00000 -0.00471 0.00157 -0.00001 91 7 H 1S -0.03822 0.00000 -0.00610 -0.00431 0.00066 92 2S -0.03073 0.00000 -0.01130 -0.01446 0.00095 93 8 C 1S -0.01018 0.00000 -0.00292 -0.00725 -0.00002 94 2S 0.03082 0.00000 0.00295 0.02002 -0.00016 95 2PX 0.00000 -0.04636 0.00000 0.00000 0.00000 96 2PY 0.03169 0.00000 0.00568 0.02258 -0.00029 97 2PZ -0.06166 0.00000 0.00182 -0.03453 -0.00023 98 3S 0.03964 0.00000 -0.00151 0.03795 -0.00078 99 3PX 0.00000 -0.03686 0.00000 0.00000 0.00000 100 3PY 0.01148 0.00000 -0.00012 0.00553 0.00003 101 3PZ -0.02573 0.00000 0.00354 -0.01972 0.00013 102 4XX -0.00119 0.00000 -0.00005 -0.00054 0.00000 103 4YY -0.00258 0.00000 0.00008 -0.00132 0.00000 104 4ZZ 0.00101 0.00000 -0.00010 0.00011 0.00002 105 4XY 0.00000 0.00107 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00145 0.00000 0.00000 0.00000 107 4YZ 0.00241 0.00000 -0.00016 0.00188 -0.00005 108 9 H 1S -0.02608 0.00000 -0.00014 -0.01728 0.00010 109 2S -0.02400 0.00000 0.00014 -0.01894 0.00024 110 10 H 1S 0.00862 0.00000 0.00291 0.00867 -0.00031 111 2S 0.00135 0.00000 0.00007 0.00368 -0.00023 112 11 H 1S 0.01333 0.00000 -0.00016 0.00020 0.00002 113 2S 0.00706 0.00000 -0.00043 -0.00199 -0.00002 114 12 H 1S 0.03224 0.00000 -0.01914 -0.01931 -0.00013 115 2S 0.02420 0.00000 -0.02242 -0.01804 -0.00034 116 13 H 1S -0.05564 0.00000 0.00862 0.00899 0.00068 117 2S -0.04020 0.00000 0.01037 0.01448 0.00087 118 14 H 1S 0.12190 0.00000 0.08730 -0.05478 -0.00580 119 2S 0.03809 0.00000 0.05774 -0.03456 -0.00157 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00068 0.00108 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 -0.00002 0.00041 15 4YZ -0.00026 0.00003 0.00000 0.00000 0.00158 16 2 C 1S -0.00467 0.00064 0.00000 0.00000 -0.00515 17 2S 0.00830 -0.00304 0.00000 0.00000 0.01013 18 2PX 0.00000 0.00000 -0.00966 -0.00063 0.00000 19 2PY -0.00104 -0.00350 0.00000 0.00000 0.01113 20 2PZ 0.01156 -0.01378 0.00000 0.00000 -0.00214 21 3S 0.00490 -0.00115 0.00000 0.00000 0.01080 22 3PX 0.00000 0.00000 -0.00583 -0.00051 0.00000 23 3PY 0.00052 -0.00159 0.00000 0.00000 0.00405 24 3PZ 0.00309 -0.00439 0.00000 0.00000 -0.00141 25 4XX -0.00031 0.00007 0.00000 0.00000 -0.00037 26 4YY 0.00065 -0.00056 0.00000 0.00000 -0.00059 27 4ZZ -0.00088 0.00093 0.00000 0.00000 0.00043 28 4XY 0.00000 0.00000 -0.00004 0.00047 0.00000 29 4XZ 0.00000 0.00000 -0.00034 0.00004 0.00000 30 4YZ -0.00037 0.00007 0.00000 0.00000 0.00046 31 3 C 1S -0.00162 0.00104 0.00000 0.00000 0.00093 32 2S 0.00349 -0.00187 0.00000 0.00000 -0.00217 33 2PX 0.00000 0.00000 -0.00680 -0.00662 0.00000 34 2PY 0.00986 -0.00423 0.00000 0.00000 -0.00346 35 2PZ -0.00405 0.00231 0.00000 0.00000 0.00214 36 3S 0.00404 -0.00338 0.00000 0.00000 -0.00211 37 3PX 0.00000 0.00000 -0.00409 -0.00465 0.00000 38 3PY 0.00356 -0.00164 0.00000 0.00000 -0.00152 39 3PZ -0.00110 0.00014 0.00000 0.00000 0.00212 40 4XX -0.00017 0.00010 0.00000 0.00000 0.00002 41 4YY 0.00041 -0.00043 0.00000 0.00000 0.00026 42 4ZZ -0.00043 0.00043 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 -0.00036 -0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00003 -0.00017 0.00000 45 4YZ -0.00026 -0.00008 0.00000 0.00000 0.00005 46 4 C 1S 0.00023 -0.00024 0.00000 0.00000 -0.00040 47 2S -0.00078 0.00060 0.00000 0.00000 0.00120 48 2PX 0.00000 0.00000 -0.00235 -0.00457 0.00000 49 2PY 0.00063 -0.00061 0.00000 0.00000 0.00150 50 2PZ 0.00246 -0.00233 0.00000 0.00000 0.00081 51 3S -0.00019 0.00144 0.00000 0.00000 0.00057 52 3PX 0.00000 0.00000 -0.00108 -0.00344 0.00000 53 3PY 0.00125 -0.00067 0.00000 0.00000 0.00031 54 3PZ 0.00152 -0.00179 0.00000 0.00000 0.00113 55 4XX -0.00002 0.00000 0.00000 0.00000 0.00001 56 4YY 0.00013 0.00000 0.00000 0.00000 -0.00031 57 4ZZ 0.00005 -0.00010 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 -0.00001 0.00017 0.00000 59 4XZ 0.00000 0.00000 0.00034 0.00037 0.00000 60 4YZ -0.00034 0.00012 0.00000 0.00000 0.00028 61 5 C 1S -0.00016 -0.00047 0.00000 0.00000 0.00203 62 2S 0.00074 0.00101 0.00000 0.00000 -0.00431 63 2PX 0.00000 0.00000 0.00176 0.00625 0.00000 64 2PY 0.00156 0.00271 0.00000 0.00000 -0.00867 65 2PZ -0.00070 -0.00274 0.00000 0.00000 0.00585 66 3S -0.00002 0.00138 0.00000 0.00000 -0.00667 67 3PX 0.00000 0.00000 0.00122 0.00361 0.00000 68 3PY 0.00148 0.00051 0.00000 0.00000 -0.00433 69 3PZ 0.00128 -0.00109 0.00000 0.00000 0.00101 70 4XX 0.00002 -0.00010 0.00000 0.00000 0.00015 71 4YY 0.00012 0.00014 0.00000 0.00000 0.00012 72 4ZZ -0.00039 0.00015 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 -0.00004 0.00047 0.00000 74 4XZ 0.00000 0.00000 0.00033 0.00010 0.00000 75 4YZ 0.00025 -0.00036 0.00000 0.00000 0.00037 76 6 C 1S 0.00336 -0.00669 0.00000 0.00000 -0.00024 77 2S -0.00820 0.01228 0.00000 0.00000 0.00014 78 2PX 0.00000 0.00000 -0.00374 0.01036 0.00000 79 2PY 0.00025 -0.00043 0.00000 0.00000 0.01411 80 2PZ 0.01297 -0.00701 0.00000 0.00000 0.00232 81 3S -0.00725 0.01038 0.00000 0.00000 0.00282 82 3PX 0.00000 0.00000 -0.00202 0.00673 0.00000 83 3PY -0.00100 0.00113 0.00000 0.00000 0.00430 84 3PZ 0.00435 -0.00243 0.00000 0.00000 0.00182 85 4XX 0.00027 -0.00046 0.00000 0.00000 -0.00002 86 4YY 0.00047 -0.00016 0.00000 0.00000 0.00020 87 4ZZ -0.00007 -0.00004 0.00000 0.00000 -0.00004 88 4XY 0.00000 0.00000 0.00002 -0.00021 0.00000 89 4XZ 0.00000 0.00000 0.00039 -0.00016 0.00000 90 4YZ -0.00017 -0.00002 0.00000 0.00000 0.00132 91 7 H 1S 0.00112 0.00162 0.00000 0.00000 0.00945 92 2S 0.00259 -0.00167 0.00000 0.00000 0.00751 93 8 C 1S 0.00039 0.00023 0.00000 0.00000 -0.00045 94 2S -0.00103 -0.00030 0.00000 0.00000 0.00082 95 2PX 0.00000 0.00000 0.00367 0.00464 0.00000 96 2PY -0.00026 -0.00039 0.00000 0.00000 0.00006 97 2PZ 0.00095 0.00113 0.00000 0.00000 -0.00219 98 3S -0.00259 0.00023 0.00000 0.00000 0.00192 99 3PX 0.00000 0.00000 0.00293 0.00291 0.00000 100 3PY 0.00015 -0.00053 0.00000 0.00000 0.00037 101 3PZ 0.00068 0.00040 0.00000 0.00000 -0.00173 102 4XX -0.00001 0.00004 0.00000 0.00000 -0.00004 103 4YY 0.00005 0.00003 0.00000 0.00000 -0.00004 104 4ZZ 0.00005 -0.00004 0.00000 0.00000 -0.00005 105 4XY 0.00000 0.00000 -0.00001 0.00007 0.00000 106 4XZ 0.00000 0.00000 -0.00011 -0.00027 0.00000 107 4YZ -0.00013 -0.00008 0.00000 0.00000 0.00032 108 9 H 1S 0.00046 0.00046 0.00000 0.00000 -0.00107 109 2S 0.00119 0.00010 0.00000 0.00000 -0.00137 110 10 H 1S -0.00035 -0.00010 0.00000 0.00000 0.00037 111 2S -0.00017 -0.00007 0.00000 0.00000 0.00090 112 11 H 1S 0.00104 -0.00042 0.00000 0.00000 -0.00120 113 2S 0.00194 -0.00075 0.00000 0.00000 -0.00248 114 12 H 1S -0.00204 -0.00006 0.00000 0.00000 0.00092 115 2S -0.00158 -0.00045 0.00000 0.00000 0.00191 116 13 H 1S -0.00515 0.00793 0.00000 0.00000 0.00528 117 2S -0.00599 0.00663 0.00000 0.00000 0.00187 118 14 H 1S 0.00861 -0.00306 0.00000 0.00000 -0.01317 119 2S 0.00623 -0.00226 0.00000 0.00000 -0.00951 16 17 18 19 20 16 2 C 1S 2.05404 17 2S -0.07063 0.35156 18 2PX 0.00000 0.00000 0.25820 19 2PY 0.00000 0.00000 0.00000 0.43822 20 2PZ 0.00435 -0.00135 0.00000 0.00000 0.46047 21 3S -0.17560 0.28258 0.00000 0.00000 -0.03365 22 3PX 0.00000 0.00000 0.15646 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.13150 0.00000 24 3PZ 0.00275 -0.02438 0.00000 0.00000 0.16232 25 4XX -0.01120 -0.01640 0.00000 0.00000 0.00086 26 4YY -0.01637 -0.00419 0.00000 0.00000 0.01413 27 4ZZ -0.02081 0.00359 0.00000 0.00000 -0.02267 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00869 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01781 0.00000 31 3 C 1S 0.01597 -0.03264 0.00000 0.06719 -0.03974 32 2S -0.03243 0.05740 0.00000 -0.14161 0.07916 33 2PX 0.00000 0.00000 0.19507 0.00000 0.00000 34 2PY -0.06951 0.14501 0.00000 -0.24512 0.14647 35 2PZ 0.03688 -0.08115 0.00000 0.14527 -0.06859 36 3S 0.00859 0.01589 0.00000 -0.09394 0.09444 37 3PX 0.00000 0.00000 0.11971 0.00000 0.00000 38 3PY -0.00757 0.03516 0.00000 -0.06273 0.04011 39 3PZ 0.00511 -0.00664 0.00000 0.05526 -0.00400 40 4XX 0.00177 -0.00423 0.00000 0.00503 -0.00364 41 4YY -0.00467 0.00830 0.00000 0.00104 0.01156 42 4ZZ 0.00064 -0.00304 0.00000 0.00350 -0.01378 43 4XY 0.00000 0.00000 0.00966 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00063 0.00000 0.00000 45 4YZ 0.00515 -0.01013 0.00000 0.01113 0.00214 46 4 C 1S -0.00307 0.00871 0.00000 -0.00931 0.01262 47 2S 0.00847 -0.02087 0.00000 0.02697 -0.03273 48 2PX 0.00000 0.00000 0.06671 0.00000 0.00000 49 2PY 0.00586 -0.01577 0.00000 0.01750 -0.01053 50 2PZ -0.01378 0.03726 0.00000 -0.03511 0.04408 51 3S -0.00507 -0.01040 0.00000 -0.01676 -0.06471 52 3PX 0.00000 0.00000 0.03311 0.00000 0.00000 53 3PY -0.00598 0.00247 0.00000 -0.01800 0.00944 54 3PZ -0.00423 0.01800 0.00000 -0.01970 0.04678 55 4XX 0.00011 0.00008 0.00000 0.00034 -0.00033 56 4YY -0.00023 0.00085 0.00000 -0.00176 0.00097 57 4ZZ -0.00050 0.00124 0.00000 -0.00356 0.00371 58 4XY 0.00000 0.00000 -0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01021 0.00000 0.00000 60 4YZ 0.00214 -0.00471 0.00000 0.00895 -0.00652 61 5 C 1S -0.00375 0.00705 0.00000 0.00000 0.00942 62 2S 0.00666 -0.01490 0.00000 0.00000 -0.01994 63 2PX 0.00000 0.00000 -0.07600 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.03688 0.00000 65 2PZ -0.00912 0.02315 0.00000 0.00000 0.02973 66 3S 0.02649 -0.04279 0.00000 0.00000 -0.06560 67 3PX 0.00000 0.00000 -0.04925 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.05976 0.00000 69 3PZ -0.01111 0.01205 0.00000 0.00000 -0.00402 70 4XX -0.00040 0.00050 0.00000 0.00000 0.00023 71 4YY -0.00016 0.00058 0.00000 0.00000 0.00025 72 4ZZ 0.00025 -0.00099 0.00000 0.00000 -0.00085 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00911 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00326 0.00000 76 6 C 1S -0.00307 0.00871 0.00000 0.00931 0.01262 77 2S 0.00847 -0.02087 0.00000 -0.02697 -0.03273 78 2PX 0.00000 0.00000 0.06671 0.00000 0.00000 79 2PY -0.00586 0.01577 0.00000 0.01750 0.01053 80 2PZ -0.01378 0.03726 0.00000 0.03511 0.04408 81 3S -0.00507 -0.01040 0.00000 0.01676 -0.06471 82 3PX 0.00000 0.00000 0.03311 0.00000 0.00000 83 3PY 0.00598 -0.00247 0.00000 -0.01800 -0.00944 84 3PZ -0.00423 0.01800 0.00000 0.01970 0.04678 85 4XX 0.00011 0.00008 0.00000 -0.00034 -0.00033 86 4YY -0.00023 0.00085 0.00000 0.00176 0.00097 87 4ZZ -0.00050 0.00124 0.00000 0.00356 0.00371 88 4XY 0.00000 0.00000 0.00052 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.01021 0.00000 0.00000 90 4YZ -0.00214 0.00471 0.00000 0.00895 0.00652 91 7 H 1S -0.00812 0.01965 0.00000 0.03097 0.02090 92 2S -0.01096 0.02342 0.00000 0.04848 0.03576 93 8 C 1S 0.00021 -0.00055 0.00000 0.00000 -0.00074 94 2S 0.00011 0.00004 0.00000 0.00000 -0.00048 95 2PX 0.00000 0.00000 -0.11903 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 -0.00543 0.00000 97 2PZ 0.00239 -0.00737 0.00000 0.00000 -0.00968 98 3S 0.00131 0.00174 0.00000 0.00000 0.01550 99 3PX 0.00000 0.00000 -0.09124 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.01676 0.00000 101 3PZ 0.00243 -0.00765 0.00000 0.00000 -0.01656 102 4XX 0.00016 -0.00038 0.00000 0.00000 -0.00049 103 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 104 4ZZ 0.00004 0.00009 0.00000 0.00000 0.00025 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00426 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 108 9 H 1S 0.00048 -0.00151 0.00000 0.00020 -0.00154 109 2S -0.00049 0.00093 0.00000 0.00311 0.00233 110 10 H 1S 0.00048 -0.00151 0.00000 -0.00020 -0.00154 111 2S -0.00049 0.00093 0.00000 -0.00311 0.00233 112 11 H 1S -0.00812 0.01965 0.00000 -0.03097 0.02090 113 2S -0.01096 0.02342 0.00000 -0.04848 0.03576 114 12 H 1S 0.01285 -0.02850 0.00000 0.04729 -0.00304 115 2S 0.01325 -0.02393 0.00000 0.07726 0.00085 116 13 H 1S -0.06172 0.12053 0.00000 0.00000 -0.27797 117 2S -0.01027 0.02061 0.00000 0.00000 -0.19146 118 14 H 1S 0.01285 -0.02850 0.00000 -0.04729 -0.00304 119 2S 0.01325 -0.02393 0.00000 -0.07726 0.00085 21 22 23 24 25 21 3S 0.24899 22 3PX 0.00000 0.09496 23 3PY 0.00000 0.00000 0.04608 24 3PZ -0.03018 0.00000 0.00000 0.05994 25 4XX -0.01200 0.00000 0.00000 0.00132 0.00091 26 4YY -0.00572 0.00000 0.00000 0.00500 0.00030 27 4ZZ 0.00662 0.00000 0.00000 -0.00770 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00520 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00390 0.00000 0.00000 31 3 C 1S 0.00784 0.00000 0.00823 -0.00506 0.00180 32 2S 0.01584 0.00000 -0.02509 0.02733 -0.00420 33 2PX 0.00000 0.11721 0.00000 0.00000 0.00000 34 2PY 0.13133 0.00000 -0.06773 0.04437 -0.00574 35 2PZ -0.04350 0.00000 0.06615 -0.00983 0.00236 36 3S -0.02032 0.00000 -0.01279 0.03089 -0.00177 37 3PX 0.00000 0.07227 0.00000 0.00000 0.00000 38 3PY 0.03354 0.00000 -0.01584 0.01223 -0.00131 39 3PZ 0.00452 0.00000 0.02048 0.00088 0.00017 40 4XX -0.00212 0.00000 0.00081 -0.00126 0.00028 41 4YY 0.00490 0.00000 -0.00052 0.00309 -0.00031 42 4ZZ -0.00115 0.00000 0.00159 -0.00439 0.00007 43 4XY 0.00000 0.00583 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00051 0.00000 0.00000 0.00000 45 4YZ -0.01080 0.00000 0.00405 0.00141 0.00037 46 4 C 1S -0.00631 0.00000 -0.00593 -0.00348 0.00015 47 2S -0.00663 0.00000 0.01538 -0.00475 0.00002 48 2PX 0.00000 0.03696 0.00000 0.00000 0.00000 49 2PY -0.03888 0.00000 0.02769 -0.00165 -0.00039 50 2PZ 0.03420 0.00000 -0.04041 0.00492 0.00032 51 3S 0.01011 0.00000 0.00004 -0.01627 0.00007 52 3PX 0.00000 0.01811 0.00000 0.00000 0.00000 53 3PY -0.00653 0.00000 0.00272 0.00395 -0.00032 54 3PZ 0.01718 0.00000 -0.01544 0.01230 -0.00005 55 4XX -0.00002 0.00000 -0.00010 -0.00032 0.00004 56 4YY 0.00065 0.00000 -0.00209 0.00008 0.00002 57 4ZZ 0.00039 0.00000 -0.00022 0.00121 -0.00010 58 4XY 0.00000 -0.00053 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00628 0.00000 0.00000 0.00000 60 4YZ -0.00565 0.00000 0.00343 -0.00237 0.00016 61 5 C 1S 0.02209 0.00000 0.00000 0.01112 -0.00041 62 2S -0.03078 0.00000 0.00000 -0.01461 0.00051 63 2PX 0.00000 -0.05294 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.01508 0.00000 0.00000 65 2PZ 0.03165 0.00000 0.00000 -0.00168 0.00023 66 3S -0.06063 0.00000 0.00000 -0.02727 0.00132 67 3PX 0.00000 -0.03381 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.01959 0.00000 0.00000 69 3PZ 0.01321 0.00000 0.00000 -0.00421 -0.00002 70 4XX 0.00102 0.00000 0.00000 0.00030 0.00000 71 4YY 0.00144 0.00000 0.00000 0.00036 0.00000 72 4ZZ -0.00083 0.00000 0.00000 -0.00009 -0.00003 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00561 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00271 0.00000 0.00000 76 6 C 1S -0.00631 0.00000 0.00593 -0.00348 0.00015 77 2S -0.00663 0.00000 -0.01538 -0.00475 0.00002 78 2PX 0.00000 0.03696 0.00000 0.00000 0.00000 79 2PY 0.03888 0.00000 0.02769 0.00165 0.00039 80 2PZ 0.03420 0.00000 0.04041 0.00492 0.00032 81 3S 0.01011 0.00000 -0.00004 -0.01627 0.00007 82 3PX 0.00000 0.01811 0.00000 0.00000 0.00000 83 3PY 0.00653 0.00000 0.00272 -0.00395 0.00032 84 3PZ 0.01718 0.00000 0.01544 0.01230 -0.00005 85 4XX -0.00002 0.00000 0.00010 -0.00032 0.00004 86 4YY 0.00065 0.00000 0.00209 0.00008 0.00002 87 4ZZ 0.00039 0.00000 0.00022 0.00121 -0.00010 88 4XY 0.00000 0.00053 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00628 0.00000 0.00000 0.00000 90 4YZ 0.00565 0.00000 0.00343 0.00237 -0.00016 91 7 H 1S 0.03424 0.00000 0.02756 0.00567 -0.00003 92 2S 0.02812 0.00000 0.02891 0.01040 -0.00031 93 8 C 1S -0.00380 0.00000 0.00000 0.00057 -0.00005 94 2S 0.00166 0.00000 0.00000 -0.00499 0.00015 95 2PX 0.00000 -0.07707 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00493 0.00000 0.00000 97 2PZ -0.00420 0.00000 0.00000 0.00922 -0.00040 98 3S 0.00671 0.00000 0.00000 0.00328 -0.00021 99 3PX 0.00000 -0.05834 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00943 0.00000 0.00000 101 3PZ -0.00860 0.00000 0.00000 -0.00184 0.00008 102 4XX -0.00034 0.00000 0.00000 0.00015 0.00000 103 4YY 0.00026 0.00000 0.00000 0.00051 -0.00002 104 4ZZ -0.00040 0.00000 0.00000 -0.00040 0.00002 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00288 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00041 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 -0.00316 0.00152 -0.00008 109 2S 0.00156 0.00000 -0.00057 0.00247 -0.00008 110 10 H 1S 0.00000 0.00000 0.00316 0.00152 -0.00008 111 2S 0.00156 0.00000 0.00057 0.00247 -0.00008 112 11 H 1S 0.03424 0.00000 -0.02756 0.00567 -0.00003 113 2S 0.02812 0.00000 -0.02891 0.01040 -0.00031 114 12 H 1S -0.05168 0.00000 0.01190 -0.00203 0.00068 115 2S -0.03572 0.00000 0.01944 -0.00037 0.00091 116 13 H 1S 0.12107 0.00000 0.00000 -0.10482 -0.00600 117 2S 0.03247 0.00000 0.00000 -0.06658 -0.00161 118 14 H 1S -0.05168 0.00000 -0.01190 -0.00203 0.00068 119 2S -0.03572 0.00000 -0.01944 -0.00037 0.00091 26 27 28 29 30 26 4YY 0.00137 27 4ZZ -0.00108 0.00197 28 4XY 0.00000 0.00000 0.00075 29 4XZ 0.00000 0.00000 0.00000 0.00032 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 31 3 C 1S -0.00497 0.00089 0.00000 0.00000 0.00483 32 2S 0.00804 -0.00285 0.00000 0.00000 -0.00965 33 2PX 0.00000 0.00000 -0.01127 0.00699 0.00000 34 2PY -0.00437 -0.00051 0.00000 0.00000 -0.01278 35 2PZ -0.00912 0.01288 0.00000 0.00000 -0.00182 36 3S 0.00932 -0.00618 0.00000 0.00000 -0.00709 37 3PX 0.00000 0.00000 -0.00737 0.00414 0.00000 38 3PY -0.00184 -0.00016 0.00000 0.00000 -0.00396 39 3PZ -0.00337 0.00369 0.00000 0.00000 0.00053 40 4XX -0.00033 0.00010 0.00000 0.00000 0.00037 41 4YY 0.00065 -0.00088 0.00000 0.00000 0.00037 42 4ZZ -0.00056 0.00093 0.00000 0.00000 -0.00007 43 4XY 0.00000 0.00000 -0.00004 0.00034 0.00000 44 4XZ 0.00000 0.00000 -0.00047 0.00004 0.00000 45 4YZ 0.00059 -0.00043 0.00000 0.00000 0.00046 46 4 C 1S 0.00108 -0.00192 0.00000 0.00000 0.00123 47 2S -0.00240 0.00464 0.00000 0.00000 -0.00243 48 2PX 0.00000 0.00000 -0.01197 0.00374 0.00000 49 2PY -0.00002 0.00154 0.00000 0.00000 -0.00146 50 2PZ 0.00357 -0.01045 0.00000 0.00000 0.00679 51 3S -0.00326 0.00436 0.00000 0.00000 -0.00318 52 3PX 0.00000 0.00000 -0.00815 0.00196 0.00000 53 3PY 0.00066 -0.00081 0.00000 0.00000 -0.00141 54 3PZ 0.00183 -0.00451 0.00000 0.00000 0.00165 55 4XX 0.00003 -0.00012 0.00000 0.00000 0.00015 56 4YY 0.00012 -0.00040 0.00000 0.00000 0.00025 57 4ZZ 0.00019 0.00001 0.00000 0.00000 -0.00035 58 4XY 0.00000 0.00000 -0.00003 0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00043 -0.00030 0.00000 60 4YZ 0.00015 0.00011 0.00000 0.00000 0.00042 61 5 C 1S -0.00025 0.00002 0.00000 0.00000 0.00000 62 2S 0.00072 -0.00043 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00041 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.00302 65 2PZ -0.00040 0.00040 0.00000 0.00000 0.00000 66 3S 0.00140 0.00049 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 -0.00313 69 3PZ 0.00065 -0.00145 0.00000 0.00000 0.00000 70 4XX 0.00001 -0.00004 0.00000 0.00000 0.00000 71 4YY 0.00005 -0.00026 0.00000 0.00000 0.00000 72 4ZZ -0.00025 0.00055 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00076 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00027 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 76 6 C 1S 0.00108 -0.00192 0.00000 0.00000 -0.00123 77 2S -0.00240 0.00464 0.00000 0.00000 0.00243 78 2PX 0.00000 0.00000 0.01197 0.00374 0.00000 79 2PY 0.00002 -0.00154 0.00000 0.00000 -0.00146 80 2PZ 0.00357 -0.01045 0.00000 0.00000 -0.00679 81 3S -0.00326 0.00436 0.00000 0.00000 0.00318 82 3PX 0.00000 0.00000 0.00815 0.00196 0.00000 83 3PY -0.00066 0.00081 0.00000 0.00000 -0.00141 84 3PZ 0.00183 -0.00451 0.00000 0.00000 -0.00165 85 4XX 0.00003 -0.00012 0.00000 0.00000 -0.00015 86 4YY 0.00012 -0.00040 0.00000 0.00000 -0.00025 87 4ZZ 0.00019 0.00001 0.00000 0.00000 0.00035 88 4XY 0.00000 0.00000 -0.00003 -0.00007 0.00000 89 4XZ 0.00000 0.00000 -0.00043 -0.00030 0.00000 90 4YZ -0.00015 -0.00011 0.00000 0.00000 0.00042 91 7 H 1S 0.00019 -0.00269 0.00000 0.00000 -0.00090 92 2S 0.00095 -0.00352 0.00000 0.00000 0.00003 93 8 C 1S 0.00018 -0.00049 0.00000 0.00000 0.00000 94 2S -0.00049 0.00133 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 -0.00187 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00055 97 2PZ 0.00053 -0.00129 0.00000 0.00000 0.00000 98 3S -0.00179 0.00329 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 -0.00176 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00049 101 3PZ 0.00061 -0.00079 0.00000 0.00000 0.00000 102 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 103 4YY 0.00002 -0.00008 0.00000 0.00000 0.00000 104 4ZZ 0.00004 -0.00005 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00011 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 108 9 H 1S 0.00007 -0.00012 0.00000 0.00000 -0.00065 109 2S 0.00032 -0.00075 0.00000 0.00000 -0.00075 110 10 H 1S 0.00007 -0.00012 0.00000 0.00000 0.00065 111 2S 0.00032 -0.00075 0.00000 0.00000 0.00075 112 11 H 1S 0.00019 -0.00269 0.00000 0.00000 0.00090 113 2S 0.00095 -0.00352 0.00000 0.00000 -0.00003 114 12 H 1S 0.00868 -0.00582 0.00000 0.00000 0.00428 115 2S 0.00497 -0.00425 0.00000 0.00000 0.00542 116 13 H 1S -0.01091 0.01677 0.00000 0.00000 0.00000 117 2S -0.00776 0.01213 0.00000 0.00000 0.00000 118 14 H 1S 0.00868 -0.00582 0.00000 0.00000 -0.00428 119 2S 0.00497 -0.00425 0.00000 0.00000 -0.00542 31 32 33 34 35 31 3 C 1S 2.05274 32 2S -0.06420 0.33321 33 2PX 0.00000 0.00000 0.32420 34 2PY 0.00615 -0.00596 0.00000 0.43245 35 2PZ 0.00215 -0.00232 0.00000 0.01393 0.42688 36 3S -0.16887 0.26047 0.00000 -0.03614 -0.02220 37 3PX 0.00000 0.00000 0.20357 0.00000 0.00000 38 3PY 0.00252 -0.02277 0.00000 0.13892 0.02352 39 3PZ 0.00391 -0.01909 0.00000 0.01845 0.12300 40 4XX -0.01146 -0.01586 0.00000 0.00055 0.00009 41 4YY -0.01997 0.00187 0.00000 -0.00210 -0.01852 42 4ZZ -0.01774 -0.00192 0.00000 -0.00414 0.01379 43 4XY 0.00000 0.00000 0.00811 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00743 0.00000 0.00000 45 4YZ -0.00256 0.00459 0.00000 -0.01876 -0.00108 46 4 C 1S 0.01744 -0.03552 0.00000 -0.00033 -0.08229 47 2S -0.03611 0.06331 0.00000 -0.00407 0.17448 48 2PX 0.00000 0.00000 0.25406 0.00000 0.00000 49 2PY -0.00119 0.00007 0.00000 0.01960 0.00118 50 2PZ 0.08177 -0.16754 0.00000 0.00528 -0.32696 51 3S 0.01133 0.01189 0.00000 0.03034 0.10625 52 3PX 0.00000 0.00000 0.16104 0.00000 0.00000 53 3PY 0.00539 0.00148 0.00000 0.02691 -0.02941 54 3PZ 0.01135 -0.03766 0.00000 0.02168 -0.09589 55 4XX 0.00183 -0.00425 0.00000 -0.00082 -0.00602 56 4YY 0.00321 -0.00767 0.00000 0.00046 -0.01261 57 4ZZ -0.00660 0.01173 0.00000 0.00073 0.00512 58 4XY 0.00000 0.00000 0.00152 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01360 0.00000 0.00000 60 4YZ -0.00004 -0.00019 0.00000 -0.01472 -0.00298 61 5 C 1S -0.00309 0.00788 0.00000 0.00613 0.01373 62 2S 0.00814 -0.01812 0.00000 -0.01386 -0.03505 63 2PX 0.00000 0.00000 -0.01208 0.00000 0.00000 64 2PY -0.00975 0.02442 0.00000 0.01939 0.03666 65 2PZ -0.01138 0.02890 0.00000 0.01376 0.04402 66 3S -0.00252 -0.01284 0.00000 -0.05824 -0.04021 67 3PX 0.00000 0.00000 -0.01108 0.00000 0.00000 68 3PY -0.00111 0.00832 0.00000 0.05329 0.00510 69 3PZ 0.00944 -0.01015 0.00000 -0.00485 -0.03120 70 4XX 0.00009 0.00010 0.00000 -0.00012 -0.00022 71 4YY 0.00098 -0.00212 0.00000 -0.00007 -0.00358 72 4ZZ -0.00162 0.00367 0.00000 0.00103 0.00958 73 4XY 0.00000 0.00000 -0.01146 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00628 0.00000 0.00000 75 4YZ -0.00100 0.00189 0.00000 0.00095 0.00631 76 6 C 1S -0.00299 0.00500 0.00000 0.00743 0.00242 77 2S 0.00518 -0.01066 0.00000 -0.01537 -0.00489 78 2PX 0.00000 0.00000 -0.10756 0.00000 0.00000 79 2PY -0.00667 0.01504 0.00000 0.01316 0.02316 80 2PZ -0.00427 0.00798 0.00000 0.02362 -0.01749 81 3S 0.01979 -0.02789 0.00000 -0.05807 -0.01056 82 3PX 0.00000 0.00000 -0.08522 0.00000 0.00000 83 3PY -0.00982 0.01456 0.00000 0.01359 0.01643 84 3PZ -0.00851 0.01139 0.00000 0.01201 -0.00018 85 4XX -0.00038 0.00046 0.00000 0.00030 0.00010 86 4YY 0.00009 -0.00046 0.00000 0.00052 -0.00212 87 4ZZ -0.00018 0.00045 0.00000 -0.00071 0.00202 88 4XY 0.00000 0.00000 -0.00048 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00065 0.00000 0.00000 90 4YZ 0.00034 -0.00100 0.00000 -0.00145 0.00074 91 7 H 1S -0.00088 0.00187 0.00000 0.00248 0.00200 92 2S 0.00232 -0.00385 0.00000 -0.00214 -0.00582 93 8 C 1S 0.00218 -0.00554 0.00000 -0.00100 -0.01050 94 2S -0.00551 0.01238 0.00000 0.00127 0.02613 95 2PX 0.00000 0.00000 -0.05736 0.00000 0.00000 96 2PY 0.00361 -0.00722 0.00000 0.00332 -0.01229 97 2PZ 0.00772 -0.01930 0.00000 -0.00547 -0.03553 98 3S -0.01348 0.02881 0.00000 0.02074 0.07460 99 3PX 0.00000 0.00000 -0.04886 0.00000 0.00000 100 3PY -0.00080 -0.00047 0.00000 -0.01000 0.01075 101 3PZ 0.00519 -0.01261 0.00000 -0.01375 -0.02877 102 4XX 0.00001 -0.00018 0.00000 -0.00021 0.00008 103 4YY 0.00033 -0.00091 0.00000 0.00004 -0.00154 104 4ZZ 0.00019 -0.00032 0.00000 -0.00005 -0.00105 105 4XY 0.00000 0.00000 -0.00163 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00128 0.00000 0.00000 107 4YZ 0.00090 -0.00187 0.00000 -0.00069 -0.00359 108 9 H 1S -0.00229 0.00408 0.00000 0.00064 0.00829 109 2S -0.00154 0.00244 0.00000 0.00134 0.00712 110 10 H 1S 0.00391 -0.00879 0.00000 -0.00191 -0.01652 111 2S 0.00612 -0.01274 0.00000 -0.00106 -0.03284 112 11 H 1S 0.01253 -0.02733 0.00000 0.02116 -0.03989 113 2S 0.01394 -0.02523 0.00000 0.04084 -0.06914 114 12 H 1S -0.06323 0.12198 0.00000 -0.23121 -0.14134 115 2S -0.01335 0.02633 0.00000 -0.16323 -0.09772 116 13 H 1S 0.01262 -0.02715 0.00000 -0.02628 0.03927 117 2S 0.01262 -0.02240 0.00000 -0.03690 0.06523 118 14 H 1S -0.00769 0.01798 0.00000 0.03253 -0.01562 119 2S -0.00970 0.02008 0.00000 0.05225 -0.02163 36 37 38 39 40 36 3S 0.23421 37 3PX 0.00000 0.12881 38 3PY -0.02686 0.00000 0.04808 39 3PZ -0.01757 0.00000 0.01110 0.04287 40 4XX -0.01113 0.00000 0.00122 0.00090 0.00089 41 4YY 0.00397 0.00000 -0.00169 -0.00466 0.00000 42 4ZZ -0.00246 0.00000 -0.00054 0.00323 0.00018 43 4XY 0.00000 0.00495 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00454 0.00000 0.00000 0.00000 45 4YZ 0.00611 0.00000 -0.00610 -0.00174 -0.00023 46 4 C 1S 0.00734 0.00000 0.00343 -0.01044 0.00191 47 2S 0.01888 0.00000 0.00517 0.03831 -0.00446 48 2PX 0.00000 0.15537 0.00000 0.00000 0.00000 49 2PY 0.00358 0.00000 0.01029 -0.01796 -0.00056 50 2PZ -0.12735 0.00000 -0.00139 -0.08535 0.00667 51 3S -0.03062 0.00000 0.01643 0.01542 -0.00197 52 3PX 0.00000 0.09937 0.00000 0.00000 0.00000 53 3PY 0.00050 0.00000 0.00872 -0.01620 -0.00027 54 3PZ -0.02223 0.00000 0.00455 -0.01999 0.00150 55 4XX -0.00200 0.00000 -0.00042 -0.00124 0.00028 56 4YY -0.00737 0.00000 0.00021 -0.00386 0.00028 57 4ZZ 0.01077 0.00000 -0.00050 0.00179 -0.00047 58 4XY 0.00000 0.00047 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00881 0.00000 0.00000 0.00000 60 4YZ 0.00254 0.00000 -0.00471 -0.00157 0.00001 61 5 C 1S -0.00595 0.00000 -0.00416 0.00366 0.00001 62 2S -0.00441 0.00000 0.00012 -0.01436 0.00028 63 2PX 0.00000 -0.02295 0.00000 0.00000 0.00000 64 2PY 0.00619 0.00000 0.00809 0.00835 -0.00015 65 2PZ 0.07794 0.00000 -0.00032 0.04701 0.00034 66 3S 0.00045 0.00000 -0.01279 -0.02349 0.00039 67 3PX 0.00000 -0.01576 0.00000 0.00000 0.00000 68 3PY 0.00252 0.00000 0.01773 0.00112 -0.00001 69 3PZ -0.00139 0.00000 -0.00149 -0.00672 0.00059 70 4XX -0.00001 0.00000 -0.00014 0.00006 0.00003 71 4YY -0.00371 0.00000 0.00014 -0.00203 0.00002 72 4ZZ 0.00333 0.00000 0.00002 0.00363 -0.00012 73 4XY 0.00000 -0.00749 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00406 0.00000 0.00000 0.00000 75 4YZ 0.00124 0.00000 0.00097 0.00077 -0.00012 76 6 C 1S 0.02275 0.00000 0.01006 0.00567 -0.00040 77 2S -0.02988 0.00000 -0.01271 -0.00580 0.00047 78 2PX 0.00000 -0.08114 0.00000 0.00000 0.00000 79 2PY 0.04328 0.00000 0.00146 0.01441 -0.00003 80 2PZ 0.02351 0.00000 0.02063 -0.01583 -0.00032 81 3S -0.04728 0.00000 -0.02421 -0.00908 0.00092 82 3PX 0.00000 -0.06168 0.00000 0.00000 0.00000 83 3PY 0.02416 0.00000 0.00258 0.00770 -0.00023 84 3PZ 0.01909 0.00000 0.00665 0.00050 -0.00034 85 4XX 0.00123 0.00000 0.00034 0.00025 0.00000 86 4YY -0.00025 0.00000 0.00070 -0.00171 -0.00002 87 4ZZ 0.00151 0.00000 -0.00052 0.00167 0.00001 88 4XY 0.00000 0.00020 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00034 0.00000 0.00000 0.00000 90 4YZ -0.00075 0.00000 -0.00101 0.00117 -0.00001 91 7 H 1S 0.01333 0.00000 0.00016 0.00020 0.00002 92 2S 0.00706 0.00000 0.00043 -0.00199 -0.00002 93 8 C 1S -0.01018 0.00000 0.00292 -0.00725 -0.00002 94 2S 0.03082 0.00000 -0.00295 0.02002 -0.00016 95 2PX 0.00000 -0.04636 0.00000 0.00000 0.00000 96 2PY -0.03169 0.00000 0.00568 -0.02258 0.00029 97 2PZ -0.06166 0.00000 -0.00182 -0.03453 -0.00023 98 3S 0.03964 0.00000 0.00151 0.03795 -0.00078 99 3PX 0.00000 -0.03686 0.00000 0.00000 0.00000 100 3PY -0.01148 0.00000 -0.00012 -0.00553 -0.00003 101 3PZ -0.02573 0.00000 -0.00354 -0.01972 0.00013 102 4XX -0.00119 0.00000 0.00005 -0.00054 0.00000 103 4YY -0.00258 0.00000 -0.00008 -0.00132 0.00000 104 4ZZ 0.00101 0.00000 0.00010 0.00011 0.00002 105 4XY 0.00000 -0.00107 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00145 0.00000 0.00000 0.00000 107 4YZ -0.00241 0.00000 -0.00016 -0.00188 0.00005 108 9 H 1S 0.00862 0.00000 -0.00291 0.00867 -0.00031 109 2S 0.00135 0.00000 -0.00007 0.00368 -0.00023 110 10 H 1S -0.02608 0.00000 0.00014 -0.01728 0.00010 111 2S -0.02400 0.00000 -0.00014 -0.01894 0.00024 112 11 H 1S -0.03822 0.00000 0.00610 -0.00431 0.00066 113 2S -0.03073 0.00000 0.01130 -0.01446 0.00095 114 12 H 1S 0.12190 0.00000 -0.08730 -0.05478 -0.00580 115 2S 0.03809 0.00000 -0.05774 -0.03456 -0.00157 116 13 H 1S -0.05564 0.00000 -0.00862 0.00899 0.00068 117 2S -0.04020 0.00000 -0.01037 0.01448 0.00087 118 14 H 1S 0.03224 0.00000 0.01914 -0.01931 -0.00013 119 2S 0.02420 0.00000 0.02242 -0.01804 -0.00034 41 42 43 44 45 41 4YY 0.00137 42 4ZZ -0.00068 0.00108 43 4XY 0.00000 0.00000 0.00037 44 4XZ 0.00000 0.00000 0.00002 0.00041 45 4YZ 0.00026 -0.00003 0.00000 0.00000 0.00158 46 4 C 1S 0.00336 -0.00669 0.00000 0.00000 0.00024 47 2S -0.00820 0.01228 0.00000 0.00000 -0.00014 48 2PX 0.00000 0.00000 0.00374 0.01036 0.00000 49 2PY -0.00025 0.00043 0.00000 0.00000 0.01411 50 2PZ 0.01297 -0.00701 0.00000 0.00000 -0.00232 51 3S -0.00725 0.01038 0.00000 0.00000 -0.00282 52 3PX 0.00000 0.00000 0.00202 0.00673 0.00000 53 3PY 0.00100 -0.00113 0.00000 0.00000 0.00430 54 3PZ 0.00435 -0.00243 0.00000 0.00000 -0.00182 55 4XX 0.00027 -0.00046 0.00000 0.00000 0.00002 56 4YY 0.00047 -0.00016 0.00000 0.00000 -0.00020 57 4ZZ -0.00007 -0.00004 0.00000 0.00000 0.00004 58 4XY 0.00000 0.00000 0.00002 0.00021 0.00000 59 4XZ 0.00000 0.00000 -0.00039 -0.00016 0.00000 60 4YZ 0.00017 0.00002 0.00000 0.00000 0.00132 61 5 C 1S -0.00016 -0.00047 0.00000 0.00000 -0.00203 62 2S 0.00074 0.00101 0.00000 0.00000 0.00431 63 2PX 0.00000 0.00000 -0.00176 0.00625 0.00000 64 2PY -0.00156 -0.00271 0.00000 0.00000 -0.00867 65 2PZ -0.00070 -0.00274 0.00000 0.00000 -0.00585 66 3S -0.00002 0.00138 0.00000 0.00000 0.00667 67 3PX 0.00000 0.00000 -0.00122 0.00361 0.00000 68 3PY -0.00148 -0.00051 0.00000 0.00000 -0.00433 69 3PZ 0.00128 -0.00109 0.00000 0.00000 -0.00101 70 4XX 0.00002 -0.00010 0.00000 0.00000 -0.00015 71 4YY 0.00012 0.00014 0.00000 0.00000 -0.00012 72 4ZZ -0.00039 0.00015 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 -0.00004 -0.00047 0.00000 74 4XZ 0.00000 0.00000 -0.00033 0.00010 0.00000 75 4YZ -0.00025 0.00036 0.00000 0.00000 0.00037 76 6 C 1S 0.00023 -0.00024 0.00000 0.00000 0.00040 77 2S -0.00078 0.00060 0.00000 0.00000 -0.00120 78 2PX 0.00000 0.00000 0.00235 -0.00457 0.00000 79 2PY -0.00063 0.00061 0.00000 0.00000 0.00150 80 2PZ 0.00246 -0.00233 0.00000 0.00000 -0.00081 81 3S -0.00019 0.00144 0.00000 0.00000 -0.00057 82 3PX 0.00000 0.00000 0.00108 -0.00344 0.00000 83 3PY -0.00125 0.00067 0.00000 0.00000 0.00031 84 3PZ 0.00152 -0.00179 0.00000 0.00000 -0.00113 85 4XX -0.00002 0.00000 0.00000 0.00000 -0.00001 86 4YY 0.00013 0.00000 0.00000 0.00000 0.00031 87 4ZZ 0.00005 -0.00010 0.00000 0.00000 -0.00008 88 4XY 0.00000 0.00000 -0.00001 -0.00017 0.00000 89 4XZ 0.00000 0.00000 -0.00034 0.00037 0.00000 90 4YZ 0.00034 -0.00012 0.00000 0.00000 0.00028 91 7 H 1S 0.00104 -0.00042 0.00000 0.00000 0.00120 92 2S 0.00194 -0.00075 0.00000 0.00000 0.00248 93 8 C 1S 0.00039 0.00023 0.00000 0.00000 0.00045 94 2S -0.00103 -0.00030 0.00000 0.00000 -0.00082 95 2PX 0.00000 0.00000 -0.00367 0.00464 0.00000 96 2PY 0.00026 0.00039 0.00000 0.00000 0.00006 97 2PZ 0.00095 0.00113 0.00000 0.00000 0.00219 98 3S -0.00259 0.00023 0.00000 0.00000 -0.00192 99 3PX 0.00000 0.00000 -0.00293 0.00291 0.00000 100 3PY -0.00015 0.00053 0.00000 0.00000 0.00037 101 3PZ 0.00068 0.00040 0.00000 0.00000 0.00173 102 4XX -0.00001 0.00004 0.00000 0.00000 0.00004 103 4YY 0.00005 0.00003 0.00000 0.00000 0.00004 104 4ZZ 0.00005 -0.00004 0.00000 0.00000 0.00005 105 4XY 0.00000 0.00000 -0.00001 -0.00007 0.00000 106 4XZ 0.00000 0.00000 0.00011 -0.00027 0.00000 107 4YZ 0.00013 0.00008 0.00000 0.00000 0.00032 108 9 H 1S -0.00035 -0.00010 0.00000 0.00000 -0.00037 109 2S -0.00017 -0.00007 0.00000 0.00000 -0.00090 110 10 H 1S 0.00046 0.00046 0.00000 0.00000 0.00107 111 2S 0.00119 0.00010 0.00000 0.00000 0.00137 112 11 H 1S 0.00112 0.00162 0.00000 0.00000 -0.00945 113 2S 0.00259 -0.00167 0.00000 0.00000 -0.00751 114 12 H 1S 0.00861 -0.00306 0.00000 0.00000 0.01317 115 2S 0.00623 -0.00226 0.00000 0.00000 0.00951 116 13 H 1S -0.00515 0.00793 0.00000 0.00000 -0.00528 117 2S -0.00599 0.00663 0.00000 0.00000 -0.00187 118 14 H 1S -0.00204 -0.00006 0.00000 0.00000 -0.00092 119 2S -0.00158 -0.00045 0.00000 0.00000 -0.00191 46 47 48 49 50 46 4 C 1S 2.05378 47 2S -0.06830 0.34460 48 2PX 0.00000 0.00000 0.28877 49 2PY 0.00559 -0.00667 0.00000 0.43260 50 2PZ 0.00031 -0.00645 0.00000 -0.01303 0.44591 51 3S -0.17672 0.27819 0.00000 -0.00586 0.05388 52 3PX 0.00000 0.00000 0.18419 0.00000 0.00000 53 3PY -0.00069 -0.01808 0.00000 0.15323 0.01538 54 3PZ -0.00576 0.02017 0.00000 -0.02568 0.14443 55 4XX -0.01121 -0.01632 0.00000 0.00027 -0.00083 56 4YY -0.01988 0.00153 0.00000 -0.00269 0.01898 57 4ZZ -0.01781 -0.00152 0.00000 -0.00254 -0.01228 58 4XY 0.00000 0.00000 0.00527 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00747 0.00000 0.00000 60 4YZ 0.00243 -0.00450 0.00000 0.02029 -0.00024 61 5 C 1S 0.01491 -0.03054 0.00000 -0.06675 -0.03702 62 2S -0.02989 0.05379 0.00000 0.13698 0.07953 63 2PX 0.00000 0.00000 0.13818 0.00000 0.00000 64 2PY 0.06399 -0.13327 0.00000 -0.23926 -0.15021 65 2PZ 0.03822 -0.07400 0.00000 -0.14879 -0.07861 66 3S 0.00775 0.01366 0.00000 0.15078 0.04565 67 3PX 0.00000 0.00000 0.07819 0.00000 0.00000 68 3PY 0.00589 -0.02248 0.00000 -0.05445 -0.02691 69 3PZ -0.00029 -0.01976 0.00000 -0.02714 0.02833 70 4XX 0.00165 -0.00396 0.00000 -0.00535 -0.00235 71 4YY -0.00497 0.00798 0.00000 -0.00334 0.00947 72 4ZZ 0.00030 -0.00169 0.00000 -0.00014 -0.01274 73 4XY 0.00000 0.00000 -0.01217 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00025 0.00000 0.00000 75 4YZ -0.00522 0.01052 0.00000 0.01146 -0.00076 76 6 C 1S -0.00317 0.00818 0.00000 0.01526 0.00311 77 2S 0.00818 -0.01872 0.00000 -0.03820 -0.00910 78 2PX 0.00000 0.00000 -0.09527 0.00000 0.00000 79 2PY -0.01526 0.03820 0.00000 0.05860 0.01202 80 2PZ 0.00311 -0.00910 0.00000 -0.01202 0.00630 81 3S -0.00325 -0.01142 0.00000 -0.05872 0.00826 82 3PX 0.00000 0.00000 -0.07734 0.00000 0.00000 83 3PY -0.00079 0.01276 0.00000 0.03153 -0.01094 84 3PZ 0.00911 -0.01271 0.00000 -0.04081 -0.01014 85 4XX 0.00004 0.00019 0.00000 -0.00002 -0.00002 86 4YY -0.00144 0.00299 0.00000 0.00938 0.00400 87 4ZZ 0.00092 -0.00156 0.00000 -0.00475 -0.00225 88 4XY 0.00000 0.00000 -0.00418 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00629 0.00000 0.00000 90 4YZ -0.00081 0.00186 0.00000 0.00376 0.00241 91 7 H 1S -0.00692 0.01564 0.00000 0.03153 0.01510 92 2S -0.01010 0.01973 0.00000 0.05490 0.02869 93 8 C 1S -0.00461 0.00972 0.00000 0.00745 0.01566 94 2S 0.01027 -0.02199 0.00000 -0.01612 -0.03946 95 2PX 0.00000 0.00000 0.08259 0.00000 0.00000 96 2PY -0.00993 0.02360 0.00000 0.00276 0.02493 97 2PZ -0.01311 0.02581 0.00000 0.03814 0.04102 98 3S 0.01334 -0.01944 0.00000 -0.03509 -0.09458 99 3PX 0.00000 0.00000 0.04628 0.00000 0.00000 100 3PY -0.00537 0.01348 0.00000 -0.00640 -0.00576 101 3PZ -0.00452 0.00570 0.00000 0.03206 0.02969 102 4XX -0.00031 0.00055 0.00000 0.00058 -0.00007 103 4YY -0.00041 0.00103 0.00000 0.00038 0.00191 104 4ZZ -0.00011 0.00054 0.00000 0.00227 0.00212 105 4XY 0.00000 0.00000 -0.00173 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.00563 0.00000 0.00000 107 4YZ -0.00254 0.00546 0.00000 0.00877 0.00842 108 9 H 1S 0.00751 -0.01783 0.00000 -0.01326 -0.02365 109 2S 0.00391 -0.00960 0.00000 -0.02948 -0.01781 110 10 H 1S -0.00940 0.02041 0.00000 0.02443 0.02867 111 2S -0.01086 0.02325 0.00000 0.03618 0.05216 112 11 H 1S -0.06260 0.12137 0.00000 -0.23406 0.14045 113 2S -0.01159 0.02232 0.00000 -0.16383 0.10394 114 12 H 1S 0.01319 -0.02896 0.00000 0.01780 0.04125 115 2S 0.01435 -0.02602 0.00000 0.03329 0.06322 116 13 H 1S -0.00838 0.02009 0.00000 0.00324 -0.03549 117 2S -0.01131 0.02454 0.00000 0.01135 -0.05541 118 14 H 1S -0.00048 0.00039 0.00000 0.00339 -0.00061 119 2S 0.00215 -0.00361 0.00000 0.00161 0.00187 51 52 53 54 55 51 3S 0.26818 52 3PX 0.00000 0.11861 53 3PY -0.00319 0.00000 0.06158 54 3PZ 0.02969 0.00000 -0.00338 0.05845 55 4XX -0.01205 0.00000 0.00077 -0.00136 0.00091 56 4YY 0.00487 0.00000 -0.00018 0.00514 -0.00003 57 4ZZ -0.00366 0.00000 -0.00151 -0.00232 0.00019 58 4XY 0.00000 0.00305 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00484 0.00000 0.00000 0.00000 60 4YZ -0.00619 0.00000 0.00604 -0.00146 0.00023 61 5 C 1S 0.01007 0.00000 -0.00526 -0.00791 0.00171 62 2S 0.00667 0.00000 0.02661 0.01476 -0.00398 63 2PX 0.00000 0.07931 0.00000 0.00000 0.00000 64 2PY -0.12690 0.00000 -0.08496 -0.07238 0.00535 65 2PZ -0.11883 0.00000 -0.07529 0.01732 0.00416 66 3S -0.01803 0.00000 0.03426 -0.00684 -0.00170 67 3PX 0.00000 0.04499 0.00000 0.00000 0.00000 68 3PY -0.01579 0.00000 -0.01638 -0.01019 0.00074 69 3PZ -0.00896 0.00000 -0.00633 0.01117 0.00110 70 4XX -0.00149 0.00000 -0.00090 -0.00055 0.00026 71 4YY 0.01048 0.00000 0.00020 0.00268 -0.00037 72 4ZZ -0.00470 0.00000 -0.00130 -0.00312 0.00012 73 4XY 0.00000 -0.00829 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00998 0.00000 0.00367 0.00025 -0.00038 76 6 C 1S -0.00325 0.00000 0.00079 0.00911 0.00004 77 2S -0.01142 0.00000 -0.01276 -0.01271 0.00019 78 2PX 0.00000 -0.07734 0.00000 0.00000 0.00000 79 2PY 0.05872 0.00000 0.03153 0.04081 0.00002 80 2PZ 0.00826 0.00000 0.01094 -0.01014 -0.00002 81 3S 0.00858 0.00000 -0.01382 -0.01235 0.00022 82 3PX 0.00000 -0.05948 0.00000 0.00000 0.00000 83 3PY 0.01382 0.00000 0.01134 0.01077 -0.00004 84 3PZ -0.01235 0.00000 -0.01077 -0.00160 0.00043 85 4XX 0.00022 0.00000 0.00004 0.00043 0.00003 86 4YY 0.00390 0.00000 0.00412 0.00028 -0.00017 87 4ZZ -0.00344 0.00000 -0.00272 0.00066 0.00010 88 4XY 0.00000 -0.00230 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00453 0.00000 0.00000 0.00000 90 4YZ 0.00255 0.00000 0.00226 0.00227 -0.00002 91 7 H 1S 0.03305 0.00000 0.02235 0.01610 -0.00021 92 2S 0.03187 0.00000 0.02876 0.01689 -0.00047 93 8 C 1S 0.01732 0.00000 0.00255 0.00028 -0.00034 94 2S -0.04545 0.00000 -0.00990 0.00244 0.00082 95 2PX 0.00000 0.04869 0.00000 0.00000 0.00000 96 2PY 0.05096 0.00000 -0.00337 -0.01066 -0.00007 97 2PZ 0.09538 0.00000 0.05217 -0.01284 -0.00119 98 3S -0.05116 0.00000 -0.01952 -0.00938 0.00094 99 3PX 0.00000 0.02772 0.00000 0.00000 0.00000 100 3PY 0.02123 0.00000 -0.00564 -0.01108 -0.00011 101 3PZ 0.03319 0.00000 0.02555 -0.00423 -0.00036 102 4XX 0.00157 0.00000 0.00032 -0.00072 0.00000 103 4YY 0.00420 0.00000 0.00208 -0.00022 -0.00005 104 4ZZ -0.00181 0.00000 -0.00039 0.00095 -0.00007 105 4XY 0.00000 -0.00118 0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.00325 0.00000 0.00000 0.00000 107 4YZ 0.00694 0.00000 0.00294 0.00259 -0.00017 108 9 H 1S -0.01839 0.00000 0.00808 -0.00228 0.00017 109 2S -0.00692 0.00000 -0.00161 -0.00607 -0.00001 110 10 H 1S 0.04791 0.00000 0.01723 -0.00140 -0.00046 111 2S 0.04689 0.00000 0.02029 0.00977 -0.00076 112 11 H 1S 0.12220 0.00000 -0.07964 0.06342 -0.00599 113 2S 0.03813 0.00000 -0.04936 0.04005 -0.00164 114 12 H 1S -0.04726 0.00000 0.00580 0.00586 0.00070 115 2S -0.03255 0.00000 0.01116 0.01210 0.00094 116 13 H 1S 0.03831 0.00000 -0.00596 -0.02797 -0.00006 117 2S 0.03009 0.00000 -0.00423 -0.02999 -0.00034 118 14 H 1S 0.01762 0.00000 0.00626 -0.00159 -0.00004 119 2S 0.01327 0.00000 0.00759 -0.00263 -0.00009 56 57 58 59 60 56 4YY 0.00133 57 4ZZ -0.00057 0.00097 58 4XY 0.00000 0.00000 0.00030 59 4XZ 0.00000 0.00000 0.00013 0.00070 60 4YZ -0.00024 0.00003 0.00000 0.00000 0.00175 61 5 C 1S -0.00477 0.00031 0.00000 0.00000 -0.00527 62 2S 0.00809 -0.00200 0.00000 0.00000 0.01029 63 2PX 0.00000 0.00000 0.00980 0.00707 0.00000 64 2PY 0.00086 0.00164 0.00000 0.00000 -0.01246 65 2PZ -0.01022 0.01228 0.00000 0.00000 0.00016 66 3S 0.00581 -0.00253 0.00000 0.00000 0.01168 67 3PX 0.00000 0.00000 0.00566 0.00429 0.00000 68 3PY 0.00058 0.00059 0.00000 0.00000 -0.00453 69 3PZ 0.00049 -0.00001 0.00000 0.00000 -0.00060 70 4XX -0.00030 0.00005 0.00000 0.00000 -0.00037 71 4YY 0.00065 -0.00054 0.00000 0.00000 -0.00052 72 4ZZ -0.00071 0.00057 0.00000 0.00000 0.00013 73 4XY 0.00000 0.00000 -0.00003 0.00044 0.00000 74 4XZ 0.00000 0.00000 0.00015 0.00041 0.00000 75 4YZ -0.00028 -0.00001 0.00000 0.00000 0.00039 76 6 C 1S -0.00144 0.00092 0.00000 0.00000 0.00081 77 2S 0.00299 -0.00156 0.00000 0.00000 -0.00186 78 2PX 0.00000 0.00000 0.00418 0.00629 0.00000 79 2PY -0.00938 0.00475 0.00000 0.00000 0.00376 80 2PZ 0.00400 -0.00225 0.00000 0.00000 -0.00241 81 3S 0.00390 -0.00344 0.00000 0.00000 -0.00255 82 3PX 0.00000 0.00000 0.00230 0.00453 0.00000 83 3PY -0.00412 0.00272 0.00000 0.00000 0.00226 84 3PZ 0.00028 0.00066 0.00000 0.00000 -0.00227 85 4XX -0.00017 0.00010 0.00000 0.00000 0.00002 86 4YY 0.00035 -0.00031 0.00000 0.00000 0.00033 87 4ZZ -0.00031 0.00034 0.00000 0.00000 -0.00002 88 4XY 0.00000 0.00000 -0.00030 -0.00017 0.00000 89 4XZ 0.00000 0.00000 0.00017 0.00021 0.00000 90 4YZ -0.00033 0.00002 0.00000 0.00000 0.00013 91 7 H 1S -0.00220 0.00059 0.00000 0.00000 0.00132 92 2S -0.00128 -0.00039 0.00000 0.00000 0.00222 93 8 C 1S 0.00144 -0.00201 0.00000 0.00000 -0.00107 94 2S -0.00310 0.00446 0.00000 0.00000 0.00239 95 2PX 0.00000 0.00000 0.00717 0.00763 0.00000 96 2PY 0.00123 -0.00322 0.00000 0.00000 -0.00175 97 2PZ 0.00480 -0.00932 0.00000 0.00000 -0.00603 98 3S -0.00648 0.00656 0.00000 0.00000 0.00066 99 3PX 0.00000 0.00000 0.00446 0.00541 0.00000 100 3PY 0.00014 -0.00121 0.00000 0.00000 -0.00087 101 3PZ 0.00290 -0.00423 0.00000 0.00000 -0.00082 102 4XX 0.00003 -0.00015 0.00000 0.00000 -0.00011 103 4YY 0.00018 -0.00038 0.00000 0.00000 -0.00032 104 4ZZ 0.00014 0.00012 0.00000 0.00000 0.00035 105 4XY 0.00000 0.00000 0.00000 0.00006 0.00000 106 4XZ 0.00000 0.00000 -0.00042 -0.00034 0.00000 107 4YZ 0.00009 -0.00026 0.00000 0.00000 0.00038 108 9 H 1S -0.00005 0.00040 0.00000 0.00000 -0.00118 109 2S 0.00084 -0.00046 0.00000 0.00000 -0.00246 110 10 H 1S 0.00124 -0.00322 0.00000 0.00000 -0.00097 111 2S 0.00186 -0.00320 0.00000 0.00000 -0.00003 112 11 H 1S 0.00873 -0.00305 0.00000 0.00000 -0.01388 113 2S 0.00675 -0.00268 0.00000 0.00000 -0.01043 114 12 H 1S 0.00086 0.00207 0.00000 0.00000 0.00975 115 2S 0.00206 -0.00096 0.00000 0.00000 0.00775 116 13 H 1S -0.00122 -0.00135 0.00000 0.00000 0.00189 117 2S -0.00195 -0.00063 0.00000 0.00000 0.00201 118 14 H 1S 0.00103 -0.00023 0.00000 0.00000 -0.00125 119 2S 0.00152 -0.00043 0.00000 0.00000 -0.00219 61 62 63 64 65 61 5 C 1S 2.05211 62 2S -0.06488 0.33829 63 2PX 0.00000 0.00000 0.33560 64 2PY 0.00000 0.00000 0.00000 0.42497 65 2PZ 0.00027 -0.00249 0.00000 0.00000 0.43186 66 3S -0.16384 0.25675 0.00000 0.00000 -0.04719 67 3PX 0.00000 0.00000 0.19495 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08858 0.00000 69 3PZ 0.01382 -0.01636 0.00000 0.00000 0.02566 70 4XX -0.01167 -0.01535 0.00000 0.00000 -0.00025 71 4YY -0.01691 -0.00380 0.00000 0.00000 -0.01501 72 4ZZ -0.01717 -0.00261 0.00000 0.00000 0.01214 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00685 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.01526 0.00000 76 6 C 1S 0.01491 -0.02989 0.00000 -0.06399 0.03822 77 2S -0.03054 0.05379 0.00000 0.13327 -0.07400 78 2PX 0.00000 0.00000 0.13818 0.00000 0.00000 79 2PY 0.06675 -0.13698 0.00000 -0.23926 0.14879 80 2PZ -0.03702 0.07953 0.00000 0.15021 -0.07861 81 3S 0.01007 0.00667 0.00000 0.12690 -0.11883 82 3PX 0.00000 0.00000 0.07931 0.00000 0.00000 83 3PY 0.00526 -0.02661 0.00000 -0.08496 0.07529 84 3PZ -0.00791 0.01476 0.00000 0.07238 0.01732 85 4XX 0.00171 -0.00398 0.00000 -0.00535 0.00416 86 4YY -0.00477 0.00809 0.00000 -0.00086 -0.01022 87 4ZZ 0.00031 -0.00200 0.00000 -0.00164 0.01228 88 4XY 0.00000 0.00000 -0.00980 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00707 0.00000 0.00000 90 4YZ 0.00527 -0.01029 0.00000 -0.01246 -0.00016 91 7 H 1S 0.01269 -0.02782 0.00000 -0.04914 0.00824 92 2S 0.01435 -0.02714 0.00000 -0.07906 -0.01118 93 8 C 1S 0.01803 -0.03653 0.00000 0.00000 -0.08395 94 2S -0.03644 0.06642 0.00000 0.00000 0.17323 95 2PX 0.00000 0.00000 0.26000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.02341 0.00000 97 2PZ 0.08375 -0.16945 0.00000 0.00000 -0.33326 98 3S -0.00569 0.01944 0.00000 0.00000 0.20469 99 3PX 0.00000 0.00000 0.16551 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.02584 0.00000 101 3PZ 0.01588 -0.03764 0.00000 0.00000 -0.13858 102 4XX 0.00216 -0.00457 0.00000 0.00000 -0.00723 103 4YY 0.00335 -0.00787 0.00000 0.00000 -0.01252 104 4ZZ -0.00662 0.01148 0.00000 0.00000 0.00664 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.01462 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.01486 0.00000 108 9 H 1S 0.01190 -0.02678 0.00000 0.01917 -0.04294 109 2S 0.01123 -0.02411 0.00000 0.04792 -0.05679 110 10 H 1S 0.01190 -0.02678 0.00000 -0.01917 -0.04294 111 2S 0.01123 -0.02411 0.00000 -0.04792 -0.05679 112 11 H 1S 0.01269 -0.02782 0.00000 0.04914 0.00824 113 2S 0.01435 -0.02714 0.00000 0.07906 -0.01118 114 12 H 1S -0.00811 0.01828 0.00000 -0.03109 -0.02169 115 2S -0.01020 0.02079 0.00000 -0.04287 -0.03220 116 13 H 1S -0.00131 0.00259 0.00000 0.00000 -0.00548 117 2S 0.00053 -0.00005 0.00000 0.00000 -0.00918 118 14 H 1S -0.00811 0.01828 0.00000 0.03109 -0.02169 119 2S -0.01020 0.02079 0.00000 0.04287 -0.03220 66 67 68 69 70 66 3S 0.24041 67 3PX 0.00000 0.11335 68 3PY 0.00000 0.00000 0.03122 69 3PZ -0.01533 0.00000 0.00000 0.01087 70 4XX -0.01006 0.00000 0.00000 0.00099 0.00083 71 4YY -0.00320 0.00000 0.00000 0.00037 0.00028 72 4ZZ -0.00208 0.00000 0.00000 -0.00130 0.00016 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00414 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00414 0.00000 0.00000 76 6 C 1S 0.00775 0.00000 -0.00589 -0.00029 0.00165 77 2S 0.01366 0.00000 0.02248 -0.01976 -0.00396 78 2PX 0.00000 0.07819 0.00000 0.00000 0.00000 79 2PY -0.15078 0.00000 -0.05445 0.02714 0.00535 80 2PZ 0.04565 0.00000 0.02691 0.02833 -0.00235 81 3S -0.01803 0.00000 0.01579 -0.00896 -0.00149 82 3PX 0.00000 0.04499 0.00000 0.00000 0.00000 83 3PY -0.03426 0.00000 -0.01638 0.00633 0.00090 84 3PZ -0.00684 0.00000 0.01019 0.01117 -0.00055 85 4XX -0.00170 0.00000 -0.00074 0.00110 0.00026 86 4YY 0.00581 0.00000 -0.00058 0.00049 -0.00030 87 4ZZ -0.00253 0.00000 -0.00059 -0.00001 0.00005 88 4XY 0.00000 -0.00566 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00429 0.00000 0.00000 0.00000 90 4YZ -0.01168 0.00000 -0.00453 0.00060 0.00037 91 7 H 1S -0.06156 0.00000 -0.01976 0.01425 0.00062 92 2S -0.04423 0.00000 -0.02587 0.01173 0.00105 93 8 C 1S 0.01096 0.00000 0.00000 0.00089 0.00190 94 2S -0.00423 0.00000 0.00000 -0.00032 -0.00420 95 2PX 0.00000 0.15230 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.02590 0.00000 0.00000 97 2PZ -0.12653 0.00000 0.00000 -0.00902 0.00698 98 3S -0.04474 0.00000 0.00000 -0.00518 -0.00255 99 3PX 0.00000 0.09728 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.01091 0.00000 0.00000 101 3PZ -0.02125 0.00000 0.00000 -0.00320 0.00171 102 4XX -0.00073 0.00000 0.00000 -0.00011 0.00026 103 4YY -0.00744 0.00000 0.00000 -0.00025 0.00030 104 4ZZ 0.00861 0.00000 0.00000 -0.00005 -0.00047 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.00851 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.00472 0.00000 0.00000 108 9 H 1S -0.03977 0.00000 0.02003 -0.00258 0.00059 109 2S -0.02401 0.00000 0.01991 -0.00051 0.00089 110 10 H 1S -0.03977 0.00000 -0.02003 -0.00258 0.00059 111 2S -0.02401 0.00000 -0.01991 -0.00051 0.00089 112 11 H 1S -0.06156 0.00000 0.01976 0.01425 0.00062 113 2S -0.04423 0.00000 0.02587 0.01173 0.00105 114 12 H 1S 0.04346 0.00000 -0.03262 0.00657 -0.00012 115 2S 0.03548 0.00000 -0.03073 0.00494 -0.00032 116 13 H 1S 0.01837 0.00000 0.00000 0.00225 -0.00001 117 2S 0.01648 0.00000 0.00000 -0.00573 -0.00011 118 14 H 1S 0.04346 0.00000 0.03262 0.00657 -0.00012 119 2S 0.03548 0.00000 0.03073 0.00494 -0.00032 71 72 73 74 75 71 4YY 0.00140 72 4ZZ -0.00072 0.00122 73 4XY 0.00000 0.00000 0.00077 74 4XZ 0.00000 0.00000 0.00000 0.00038 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 76 6 C 1S -0.00497 0.00030 0.00000 0.00000 0.00522 77 2S 0.00798 -0.00169 0.00000 0.00000 -0.01052 78 2PX 0.00000 0.00000 0.01217 -0.00025 0.00000 79 2PY 0.00334 0.00014 0.00000 0.00000 0.01146 80 2PZ 0.00947 -0.01274 0.00000 0.00000 0.00076 81 3S 0.01048 -0.00470 0.00000 0.00000 -0.00998 82 3PX 0.00000 0.00000 0.00829 0.00002 0.00000 83 3PY -0.00020 0.00130 0.00000 0.00000 0.00367 84 3PZ 0.00268 -0.00312 0.00000 0.00000 -0.00025 85 4XX -0.00037 0.00012 0.00000 0.00000 0.00038 86 4YY 0.00065 -0.00071 0.00000 0.00000 0.00028 87 4ZZ -0.00054 0.00057 0.00000 0.00000 0.00001 88 4XY 0.00000 0.00000 -0.00003 -0.00015 0.00000 89 4XZ 0.00000 0.00000 -0.00044 0.00041 0.00000 90 4YZ 0.00052 -0.00013 0.00000 0.00000 0.00039 91 7 H 1S 0.00812 -0.00485 0.00000 0.00000 0.00302 92 2S 0.00525 -0.00394 0.00000 0.00000 0.00491 93 8 C 1S 0.00375 -0.00663 0.00000 0.00000 0.00000 94 2S -0.00909 0.01207 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00719 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.01586 97 2PZ 0.01318 -0.00558 0.00000 0.00000 0.00000 98 3S -0.01077 0.01480 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00506 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00702 101 3PZ 0.00493 -0.00283 0.00000 0.00000 0.00000 102 4XX 0.00034 -0.00046 0.00000 0.00000 0.00000 103 4YY 0.00054 -0.00006 0.00000 0.00000 0.00000 104 4ZZ -0.00029 0.00004 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00011 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00033 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 108 9 H 1S 0.00107 0.00233 0.00000 0.00000 -0.00905 109 2S 0.00263 -0.00091 0.00000 0.00000 -0.00663 110 10 H 1S 0.00107 0.00233 0.00000 0.00000 0.00905 111 2S 0.00263 -0.00091 0.00000 0.00000 0.00663 112 11 H 1S 0.00812 -0.00485 0.00000 0.00000 -0.00302 113 2S 0.00525 -0.00394 0.00000 0.00000 -0.00491 114 12 H 1S 0.00037 -0.00237 0.00000 0.00000 -0.00085 115 2S 0.00087 -0.00259 0.00000 0.00000 -0.00002 116 13 H 1S -0.00058 0.00147 0.00000 0.00000 0.00000 117 2S -0.00117 0.00248 0.00000 0.00000 0.00000 118 14 H 1S 0.00037 -0.00237 0.00000 0.00000 0.00085 119 2S 0.00087 -0.00259 0.00000 0.00000 0.00002 76 77 78 79 80 76 6 C 1S 2.05378 77 2S -0.06830 0.34460 78 2PX 0.00000 0.00000 0.28877 79 2PY -0.00559 0.00667 0.00000 0.43260 80 2PZ 0.00031 -0.00645 0.00000 0.01303 0.44591 81 3S -0.17672 0.27819 0.00000 0.00586 0.05388 82 3PX 0.00000 0.00000 0.18419 0.00000 0.00000 83 3PY 0.00069 0.01808 0.00000 0.15323 -0.01538 84 3PZ -0.00576 0.02017 0.00000 0.02568 0.14443 85 4XX -0.01121 -0.01632 0.00000 -0.00027 -0.00083 86 4YY -0.01988 0.00153 0.00000 0.00269 0.01898 87 4ZZ -0.01781 -0.00152 0.00000 0.00254 -0.01228 88 4XY 0.00000 0.00000 -0.00527 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00747 0.00000 0.00000 90 4YZ -0.00243 0.00450 0.00000 0.02029 0.00024 91 7 H 1S -0.06260 0.12137 0.00000 0.23406 0.14045 92 2S -0.01159 0.02232 0.00000 0.16383 0.10394 93 8 C 1S -0.00461 0.00972 0.00000 -0.00745 0.01566 94 2S 0.01027 -0.02199 0.00000 0.01612 -0.03946 95 2PX 0.00000 0.00000 0.08259 0.00000 0.00000 96 2PY 0.00993 -0.02360 0.00000 0.00276 -0.02493 97 2PZ -0.01311 0.02581 0.00000 -0.03814 0.04102 98 3S 0.01334 -0.01944 0.00000 0.03509 -0.09458 99 3PX 0.00000 0.00000 0.04628 0.00000 0.00000 100 3PY 0.00537 -0.01348 0.00000 -0.00640 0.00576 101 3PZ -0.00452 0.00570 0.00000 -0.03206 0.02969 102 4XX -0.00031 0.00055 0.00000 -0.00058 -0.00007 103 4YY -0.00041 0.00103 0.00000 -0.00038 0.00191 104 4ZZ -0.00011 0.00054 0.00000 -0.00227 0.00212 105 4XY 0.00000 0.00000 0.00173 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.00563 0.00000 0.00000 107 4YZ 0.00254 -0.00546 0.00000 0.00877 -0.00842 108 9 H 1S -0.00940 0.02041 0.00000 -0.02443 0.02867 109 2S -0.01086 0.02325 0.00000 -0.03618 0.05216 110 10 H 1S 0.00751 -0.01783 0.00000 0.01326 -0.02365 111 2S 0.00391 -0.00960 0.00000 0.02948 -0.01781 112 11 H 1S -0.00692 0.01564 0.00000 -0.03153 0.01510 113 2S -0.01010 0.01973 0.00000 -0.05490 0.02869 114 12 H 1S -0.00048 0.00039 0.00000 -0.00339 -0.00061 115 2S 0.00215 -0.00361 0.00000 -0.00161 0.00187 116 13 H 1S -0.00838 0.02009 0.00000 -0.00324 -0.03549 117 2S -0.01131 0.02454 0.00000 -0.01135 -0.05541 118 14 H 1S 0.01319 -0.02896 0.00000 -0.01780 0.04125 119 2S 0.01435 -0.02602 0.00000 -0.03329 0.06322 81 82 83 84 85 81 3S 0.26818 82 3PX 0.00000 0.11861 83 3PY 0.00319 0.00000 0.06158 84 3PZ 0.02969 0.00000 0.00338 0.05845 85 4XX -0.01205 0.00000 -0.00077 -0.00136 0.00091 86 4YY 0.00487 0.00000 0.00018 0.00514 -0.00003 87 4ZZ -0.00366 0.00000 0.00151 -0.00232 0.00019 88 4XY 0.00000 -0.00305 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00484 0.00000 0.00000 0.00000 90 4YZ 0.00619 0.00000 0.00604 0.00146 -0.00023 91 7 H 1S 0.12220 0.00000 0.07964 0.06342 -0.00599 92 2S 0.03813 0.00000 0.04936 0.04005 -0.00164 93 8 C 1S 0.01732 0.00000 -0.00255 0.00028 -0.00034 94 2S -0.04545 0.00000 0.00990 0.00244 0.00082 95 2PX 0.00000 0.04869 0.00000 0.00000 0.00000 96 2PY -0.05096 0.00000 -0.00337 0.01066 0.00007 97 2PZ 0.09538 0.00000 -0.05217 -0.01284 -0.00119 98 3S -0.05116 0.00000 0.01952 -0.00938 0.00094 99 3PX 0.00000 0.02772 0.00000 0.00000 0.00000 100 3PY -0.02123 0.00000 -0.00564 0.01108 0.00011 101 3PZ 0.03319 0.00000 -0.02555 -0.00423 -0.00036 102 4XX 0.00157 0.00000 -0.00032 -0.00072 0.00000 103 4YY 0.00420 0.00000 -0.00208 -0.00022 -0.00005 104 4ZZ -0.00181 0.00000 0.00039 0.00095 -0.00007 105 4XY 0.00000 0.00118 0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.00325 0.00000 0.00000 0.00000 107 4YZ -0.00694 0.00000 0.00294 -0.00259 0.00017 108 9 H 1S 0.04791 0.00000 -0.01723 -0.00140 -0.00046 109 2S 0.04689 0.00000 -0.02029 0.00977 -0.00076 110 10 H 1S -0.01839 0.00000 -0.00808 -0.00228 0.00017 111 2S -0.00692 0.00000 0.00161 -0.00607 -0.00001 112 11 H 1S 0.03305 0.00000 -0.02235 0.01610 -0.00021 113 2S 0.03187 0.00000 -0.02876 0.01689 -0.00047 114 12 H 1S 0.01762 0.00000 -0.00626 -0.00159 -0.00004 115 2S 0.01327 0.00000 -0.00759 -0.00263 -0.00009 116 13 H 1S 0.03831 0.00000 0.00596 -0.02797 -0.00006 117 2S 0.03009 0.00000 0.00423 -0.02999 -0.00034 118 14 H 1S -0.04726 0.00000 -0.00580 0.00586 0.00070 119 2S -0.03255 0.00000 -0.01116 0.01210 0.00094 86 87 88 89 90 86 4YY 0.00133 87 4ZZ -0.00057 0.00097 88 4XY 0.00000 0.00000 0.00030 89 4XZ 0.00000 0.00000 -0.00013 0.00070 90 4YZ 0.00024 -0.00003 0.00000 0.00000 0.00175 91 7 H 1S 0.00873 -0.00305 0.00000 0.00000 0.01388 92 2S 0.00675 -0.00268 0.00000 0.00000 0.01043 93 8 C 1S 0.00144 -0.00201 0.00000 0.00000 0.00107 94 2S -0.00310 0.00446 0.00000 0.00000 -0.00239 95 2PX 0.00000 0.00000 -0.00717 0.00763 0.00000 96 2PY -0.00123 0.00322 0.00000 0.00000 -0.00175 97 2PZ 0.00480 -0.00932 0.00000 0.00000 0.00603 98 3S -0.00648 0.00656 0.00000 0.00000 -0.00066 99 3PX 0.00000 0.00000 -0.00446 0.00541 0.00000 100 3PY -0.00014 0.00121 0.00000 0.00000 -0.00087 101 3PZ 0.00290 -0.00423 0.00000 0.00000 0.00082 102 4XX 0.00003 -0.00015 0.00000 0.00000 0.00011 103 4YY 0.00018 -0.00038 0.00000 0.00000 0.00032 104 4ZZ 0.00014 0.00012 0.00000 0.00000 -0.00035 105 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 106 4XZ 0.00000 0.00000 0.00042 -0.00034 0.00000 107 4YZ -0.00009 0.00026 0.00000 0.00000 0.00038 108 9 H 1S 0.00124 -0.00322 0.00000 0.00000 0.00097 109 2S 0.00186 -0.00320 0.00000 0.00000 0.00003 110 10 H 1S -0.00005 0.00040 0.00000 0.00000 0.00118 111 2S 0.00084 -0.00046 0.00000 0.00000 0.00246 112 11 H 1S -0.00220 0.00059 0.00000 0.00000 -0.00132 113 2S -0.00128 -0.00039 0.00000 0.00000 -0.00222 114 12 H 1S 0.00103 -0.00023 0.00000 0.00000 0.00125 115 2S 0.00152 -0.00043 0.00000 0.00000 0.00219 116 13 H 1S -0.00122 -0.00135 0.00000 0.00000 -0.00189 117 2S -0.00195 -0.00063 0.00000 0.00000 -0.00201 118 14 H 1S 0.00086 0.00207 0.00000 0.00000 -0.00975 119 2S 0.00206 -0.00096 0.00000 0.00000 -0.00775 91 92 93 94 95 91 7 H 1S 0.21277 92 2S 0.13283 0.09878 93 8 C 1S 0.00682 0.00450 2.05567 94 2S -0.01693 -0.01313 -0.07432 0.35413 95 2PX 0.00000 0.00000 0.00000 0.00000 0.21644 96 2PY -0.01497 -0.00168 0.00000 0.00000 0.00000 97 2PZ 0.01782 0.03519 -0.00207 0.00153 0.00000 98 3S -0.02339 -0.02090 -0.18816 0.33458 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.14164 100 3PY -0.00627 0.00016 0.00000 0.00000 0.00000 101 3PZ 0.00030 0.01024 -0.00030 0.00317 0.00000 102 4XX 0.00007 0.00008 -0.01119 -0.01742 0.00000 103 4YY 0.00142 0.00205 -0.02207 0.00595 0.00000 104 4ZZ -0.00064 -0.00100 -0.01907 0.00077 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01156 107 4YZ 0.00071 0.00250 0.00000 0.00000 0.00000 108 9 H 1S 0.00519 0.00282 -0.06134 0.12280 0.00000 109 2S 0.00618 0.00154 -0.00796 0.02398 0.00000 110 10 H 1S -0.00233 0.01231 -0.06134 0.12280 0.00000 111 2S 0.01173 0.01964 -0.00796 0.02398 0.00000 112 11 H 1S -0.01107 -0.01692 0.00682 -0.01693 0.00000 113 2S -0.01692 -0.01984 0.00450 -0.01313 0.00000 114 12 H 1S 0.00363 0.00953 0.00293 -0.00659 0.00000 115 2S 0.00615 0.01475 0.00501 -0.00997 0.00000 116 13 H 1S -0.01045 -0.01845 -0.00115 0.00352 0.00000 117 2S -0.01841 -0.02363 -0.00151 0.00414 0.00000 118 14 H 1S -0.02236 -0.01852 0.00293 -0.00659 0.00000 119 2S -0.01856 -0.01488 0.00501 -0.00997 0.00000 96 97 98 99 100 96 2PY 0.46853 97 2PZ 0.00000 0.46120 98 3S 0.00000 -0.01681 0.34402 99 3PX 0.00000 0.00000 0.00000 0.09362 100 3PY 0.20800 0.00000 0.00000 0.00000 0.09463 101 3PZ 0.00000 0.17288 -0.01187 0.00000 0.00000 102 4XX 0.00000 -0.00039 -0.01505 0.00000 0.00000 103 4YY 0.00000 0.02293 0.00594 0.00000 0.00000 104 4ZZ 0.00000 -0.01314 0.00089 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00742 0.00000 107 4YZ 0.02404 0.00000 0.00000 0.00000 0.00997 108 9 H 1S -0.23758 0.14284 0.11156 0.00000 -0.10415 109 2S -0.14810 0.09279 0.01648 0.00000 -0.06286 110 10 H 1S 0.23758 0.14284 0.11156 0.00000 0.10415 111 2S 0.14810 0.09279 0.01648 0.00000 0.06286 112 11 H 1S 0.01497 0.01782 -0.02339 0.00000 0.00627 113 2S 0.00168 0.03519 -0.02090 0.00000 -0.00016 114 12 H 1S 0.00056 0.01235 -0.02646 0.00000 0.00232 115 2S 0.00383 0.01911 -0.02745 0.00000 0.00309 116 13 H 1S 0.00000 -0.00056 0.00138 0.00000 0.00000 117 2S 0.00000 0.00168 0.00893 0.00000 0.00000 118 14 H 1S -0.00056 0.01235 -0.02646 0.00000 -0.00232 119 2S -0.00383 0.01911 -0.02745 0.00000 -0.00309 101 102 103 104 105 101 3PZ 0.06886 102 4XX -0.00044 0.00099 103 4YY 0.00853 -0.00016 0.00146 104 4ZZ -0.00428 0.00006 -0.00046 0.00071 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.05460 -0.00592 0.00950 -0.00339 0.00000 109 2S 0.03543 -0.00134 0.00508 -0.00238 0.00000 110 10 H 1S 0.05460 -0.00592 0.00950 -0.00339 0.00000 111 2S 0.03543 -0.00134 0.00508 -0.00238 0.00000 112 11 H 1S 0.00030 0.00007 0.00142 -0.00064 0.00000 113 2S 0.01024 0.00008 0.00205 -0.00100 0.00000 114 12 H 1S 0.01402 0.00008 0.00031 0.00030 0.00000 115 2S 0.01492 0.00017 0.00063 0.00026 0.00000 116 13 H 1S 0.00363 0.00018 -0.00021 -0.00026 0.00000 117 2S 0.00233 0.00029 -0.00013 -0.00044 0.00000 118 14 H 1S 0.01402 0.00008 0.00031 0.00030 0.00000 119 2S 0.01492 0.00017 0.00063 0.00026 0.00000 106 107 108 109 110 106 4XZ 0.00064 107 4YZ 0.00000 0.00186 108 9 H 1S 0.00000 -0.01339 0.20999 109 2S 0.00000 -0.00978 0.11656 0.07575 110 10 H 1S 0.00000 0.01339 -0.03565 -0.04218 0.20999 111 2S 0.00000 0.00978 -0.04218 -0.03376 0.11656 112 11 H 1S 0.00000 -0.00071 -0.00233 0.01173 0.00519 113 2S 0.00000 -0.00250 0.01231 0.01964 0.00282 114 12 H 1S 0.00000 0.00151 -0.00239 -0.00361 0.00580 115 2S 0.00000 0.00210 -0.00357 -0.00417 0.00908 116 13 H 1S 0.00000 0.00000 0.00006 -0.00265 0.00006 117 2S 0.00000 0.00000 0.00080 -0.00291 0.00080 118 14 H 1S 0.00000 -0.00151 0.00580 0.00978 -0.00239 119 2S 0.00000 -0.00210 0.00908 0.01309 -0.00357 111 112 113 114 115 111 2S 0.07575 112 11 H 1S 0.00618 0.21277 113 2S 0.00154 0.13283 0.09878 114 12 H 1S 0.00978 -0.02236 -0.01852 0.21190 115 2S 0.01309 -0.01856 -0.01488 0.13047 0.09243 116 13 H 1S -0.00265 -0.01045 -0.01845 -0.02189 -0.01847 117 2S -0.00291 -0.01841 -0.02363 -0.01835 -0.01514 118 14 H 1S -0.00361 0.00363 0.00953 -0.00978 -0.01714 119 2S -0.00417 0.00615 0.01475 -0.01714 -0.02153 116 117 118 119 116 13 H 1S 0.21298 117 2S 0.12853 0.09083 118 14 H 1S -0.02189 -0.01835 0.21190 119 2S -0.01847 -0.01514 0.13047 0.09243 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05274 2 2S -0.01406 0.33321 3 2PX 0.00000 0.00000 0.32420 4 2PY 0.00000 0.00000 0.00000 0.43245 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42688 6 3S -0.03112 0.21157 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11598 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07915 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07008 10 4XX -0.00091 -0.01127 0.00000 0.00000 0.00000 11 4YY -0.00158 0.00133 0.00000 0.00000 0.00000 12 4ZZ -0.00140 -0.00136 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 -0.00046 0.00000 -0.00199 -0.00058 17 2S -0.00047 0.00990 0.00000 0.03148 0.00971 18 2PX 0.00000 0.00000 0.01863 0.00000 0.00000 19 2PY -0.00192 0.03074 0.00000 0.05256 0.02482 20 2PZ -0.00063 0.00947 0.00000 0.02502 -0.00009 21 3S 0.00045 0.00525 0.00000 0.02809 0.00513 22 3PX 0.00000 0.00000 0.02613 0.00000 0.00000 23 3PY -0.00088 0.01195 0.00000 0.00659 0.01168 24 3PZ -0.00030 0.00717 0.00000 0.00783 -0.00124 25 4XX 0.00000 -0.00032 0.00000 -0.00060 -0.00014 26 4YY -0.00014 0.00196 0.00000 -0.00107 0.00201 27 4ZZ 0.00001 -0.00036 0.00000 -0.00010 -0.00028 28 4XY 0.00000 0.00000 0.00151 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00052 0.00000 0.00000 30 4YZ -0.00013 0.00155 0.00000 0.00266 -0.00004 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00006 0.00000 -0.00030 0.00000 33 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 34 2PY 0.00000 -0.00030 0.00000 -0.00099 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00004 -0.00020 0.00000 -0.00261 0.00000 37 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000 38 3PY 0.00003 -0.00199 0.00000 -0.00411 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00016 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00003 -0.00003 50 2PZ 0.00000 -0.00001 0.00000 -0.00004 0.00001 51 3S 0.00003 -0.00059 0.00000 -0.00146 -0.00015 52 3PX 0.00000 0.00000 -0.00111 0.00000 0.00000 53 3PY 0.00006 -0.00090 0.00000 -0.00084 -0.00068 54 3PZ 0.00003 -0.00039 0.00000 -0.00050 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 -0.00007 0.00000 -0.00006 -0.00027 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00007 -0.00033 65 2PZ 0.00000 -0.00022 0.00000 -0.00012 -0.00059 66 3S -0.00001 -0.00070 0.00000 -0.00194 -0.00228 67 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 68 3PY 0.00001 -0.00066 0.00000 -0.00079 -0.00043 69 3PZ -0.00017 0.00137 0.00000 0.00041 0.00340 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00002 72 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00011 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00001 0.00007 76 6 C 1S 0.00000 -0.00060 0.00000 0.00000 -0.00311 77 2S -0.00061 0.01194 0.00000 0.00001 0.04643 78 2PX 0.00000 0.00000 0.02693 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00208 0.00000 80 2PZ -0.00309 0.04458 0.00000 0.00002 0.10540 81 3S 0.00069 0.00412 0.00000 -0.00006 0.02649 82 3PX 0.00000 0.00000 0.03760 0.00000 0.00000 83 3PY 0.00001 0.00001 0.00000 0.00628 -0.00009 84 3PZ -0.00143 0.02087 0.00000 0.00007 0.01748 85 4XX 0.00000 -0.00036 0.00000 0.00000 -0.00079 86 4YY 0.00000 -0.00065 0.00000 0.00000 -0.00166 87 4ZZ -0.00030 0.00370 0.00000 0.00000 0.00205 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00230 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00249 0.00001 91 7 H 1S 0.00000 -0.00020 0.00000 -0.00015 -0.00057 92 2S 0.00019 -0.00268 0.00000 -0.00199 -0.00688 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00005 0.00000 0.00002 0.00020 99 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 101 3PZ 0.00000 0.00009 0.00000 0.00005 0.00029 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00001 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00009 0.00000 0.00035 0.00002 116 13 H 1S 0.00000 -0.00019 0.00000 -0.00023 -0.00049 117 2S 0.00017 -0.00234 0.00000 -0.00231 -0.00585 118 14 H 1S -0.00212 0.03379 0.00000 0.07367 0.02732 119 2S -0.00124 0.01260 0.00000 0.03710 0.01347 6 7 8 9 10 6 3S 0.23421 7 3PX 0.00000 0.12881 8 3PY 0.00000 0.00000 0.04808 9 3PZ 0.00000 0.00000 0.00000 0.04287 10 4XX -0.00701 0.00000 0.00000 0.00000 0.00089 11 4YY 0.00250 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00050 0.00000 -0.00081 -0.00030 0.00000 17 2S 0.00526 0.00000 0.01675 0.00174 -0.00032 18 2PX 0.00000 0.02669 0.00000 0.00000 0.00000 19 2PY 0.02009 0.00000 0.00610 0.00976 -0.00053 20 2PZ 0.01113 0.00000 0.00708 -0.00050 -0.00021 21 3S -0.01115 0.00000 0.01766 -0.00131 -0.00050 22 3PX 0.00000 0.03967 0.00000 0.00000 0.00000 23 3PY 0.00673 0.00000 -0.00069 0.00570 -0.00030 24 3PZ 0.00896 0.00000 0.00340 0.00035 -0.00026 25 4XX -0.00041 0.00000 -0.00049 -0.00003 0.00002 26 4YY 0.00288 0.00000 -0.00061 0.00091 -0.00003 27 4ZZ -0.00159 0.00000 -0.00006 -0.00051 0.00000 28 4XY 0.00000 0.00100 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00031 0.00000 0.00000 0.00000 30 4YZ 0.00051 0.00000 0.00015 -0.00004 -0.00003 31 3 C 1S -0.00004 0.00000 0.00003 0.00000 0.00000 32 2S -0.00020 0.00000 -0.00199 0.00000 0.00000 33 2PX 0.00000 -0.00062 0.00000 0.00000 0.00000 34 2PY -0.00261 0.00000 -0.00411 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00028 0.00000 36 3S 0.00346 0.00000 -0.00422 0.00000 0.00001 37 3PX 0.00000 -0.00267 0.00000 0.00000 0.00000 38 3PY -0.00422 0.00000 -0.00522 0.00000 0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00122 0.00000 40 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00028 0.00000 0.00063 0.00000 0.00000 42 4ZZ -0.00010 0.00000 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00014 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 -0.00007 0.00000 46 4 C 1S 0.00004 0.00000 0.00006 0.00002 0.00000 47 2S -0.00063 0.00000 -0.00078 -0.00020 0.00000 48 2PX 0.00000 -0.00106 0.00000 0.00000 0.00000 49 2PY -0.00109 0.00000 -0.00009 -0.00060 0.00000 50 2PZ -0.00033 0.00000 -0.00086 0.00016 0.00000 51 3S -0.00418 0.00000 -0.00412 -0.00086 0.00001 52 3PX 0.00000 -0.00545 0.00000 0.00000 0.00000 53 3PY -0.00411 0.00000 -0.00062 -0.00140 0.00001 54 3PZ -0.00180 0.00000 -0.00121 -0.00001 0.00001 55 4XX 0.00001 0.00000 0.00001 0.00001 0.00000 56 4YY -0.00001 0.00000 0.00005 -0.00008 0.00000 57 4ZZ 0.00002 0.00000 -0.00003 0.00003 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 -0.00001 0.00000 -0.00004 0.00001 0.00000 61 5 C 1S -0.00003 0.00000 -0.00004 0.00007 0.00000 62 2S -0.00024 0.00000 0.00001 -0.00194 0.00000 63 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 64 2PY -0.00021 0.00000 -0.00012 -0.00071 0.00000 65 2PZ -0.00442 0.00000 0.00003 -0.00513 0.00000 66 3S 0.00008 0.00000 -0.00204 -0.00638 0.00001 67 3PX 0.00000 -0.00262 0.00000 0.00000 0.00000 68 3PY -0.00040 0.00000 0.00024 -0.00029 0.00000 69 3PZ 0.00038 0.00000 0.00039 0.00187 -0.00005 70 4XX 0.00000 0.00000 -0.00001 0.00001 0.00000 71 4YY -0.00016 0.00000 0.00001 -0.00023 0.00000 72 4ZZ 0.00021 0.00000 0.00000 0.00048 0.00000 73 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00013 0.00000 0.00000 0.00000 75 4YZ 0.00004 0.00000 0.00002 0.00005 0.00000 76 6 C 1S 0.00045 0.00000 0.00000 -0.00132 0.00000 77 2S 0.00653 0.00000 -0.00002 0.02122 -0.00038 78 2PX 0.00000 0.03627 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00240 -0.00006 0.00000 80 2PZ 0.03175 0.00000 0.00000 0.01556 -0.00088 81 3S -0.01731 0.00000 -0.00008 0.00931 -0.00048 82 3PX 0.00000 0.05618 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00493 -0.00008 0.00000 84 3PZ 0.01342 0.00000 0.00002 0.00159 -0.00065 85 4XX -0.00049 0.00000 0.00000 -0.00054 0.00002 86 4YY -0.00181 0.00000 0.00000 -0.00167 0.00001 87 4ZZ 0.00370 0.00000 0.00000 0.00076 -0.00007 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00139 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00074 0.00000 0.00000 91 7 H 1S -0.00273 0.00000 -0.00051 -0.00074 0.00000 92 2S -0.00789 0.00000 -0.00208 -0.00544 0.00006 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00005 0.00000 -0.00001 0.00014 0.00000 95 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 96 2PY 0.00003 0.00000 0.00000 0.00009 0.00000 97 2PZ 0.00016 0.00000 0.00001 0.00035 0.00000 98 3S 0.00066 0.00000 0.00002 0.00170 0.00000 99 3PX 0.00000 -0.00061 0.00000 0.00000 0.00000 100 3PY 0.00018 0.00000 0.00000 0.00024 0.00000 101 3PZ 0.00115 0.00000 0.00015 0.00205 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00005 0.00000 0.00000 -0.00012 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 111 2S 0.00001 0.00000 0.00000 0.00009 0.00000 112 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 113 2S 0.00008 0.00000 0.00001 -0.00003 0.00000 114 12 H 1S 0.00007 0.00000 0.00017 0.00003 0.00000 115 2S 0.00073 0.00000 0.00175 0.00023 0.00000 116 13 H 1S -0.00391 0.00000 -0.00093 -0.00139 0.00000 117 2S -0.01021 0.00000 -0.00247 -0.00493 0.00006 118 14 H 1S 0.04622 0.00000 0.03847 0.01464 -0.00069 119 2S 0.02692 0.00000 0.02872 0.01043 -0.00056 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00023 0.00108 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00041 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00158 16 2 C 1S -0.00013 0.00001 0.00000 0.00000 -0.00014 17 2S 0.00202 -0.00038 0.00000 0.00000 0.00163 18 2PX 0.00000 0.00000 0.00130 0.00005 0.00000 19 2PY -0.00025 -0.00068 0.00000 0.00000 0.00231 20 2PZ 0.00255 -0.00030 0.00000 0.00000 -0.00005 21 3S 0.00151 -0.00030 0.00000 0.00000 0.00077 22 3PX 0.00000 0.00000 0.00079 0.00004 0.00000 23 3PY 0.00017 -0.00065 0.00000 0.00000 0.00016 24 3PZ 0.00083 -0.00061 0.00000 0.00000 0.00010 25 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 26 4YY 0.00017 -0.00014 0.00000 0.00000 -0.00016 27 4ZZ -0.00021 0.00004 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00001 -0.00007 0.00000 29 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 30 4YZ -0.00010 0.00000 0.00000 0.00000 0.00003 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00016 -0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00028 -0.00010 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 38 3PY 0.00063 -0.00016 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 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 -0.00001 0.00002 0.00000 0.00000 -0.00001 52 3PX 0.00000 0.00000 0.00001 -0.00003 0.00000 53 3PY 0.00009 -0.00003 0.00000 0.00000 -0.00001 54 3PZ -0.00007 0.00004 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00002 63 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00002 0.00000 0.00000 0.00005 65 2PZ 0.00000 0.00003 0.00000 0.00000 0.00007 66 3S 0.00000 0.00009 0.00000 0.00000 0.00020 67 3PX 0.00000 0.00000 -0.00002 0.00012 0.00000 68 3PY 0.00007 0.00005 0.00000 0.00000 0.00007 69 3PZ -0.00015 0.00014 0.00000 0.00000 0.00006 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 -0.00030 0.00000 0.00000 0.00000 77 2S -0.00069 0.00388 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00175 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00238 80 2PZ -0.00171 0.00281 0.00000 0.00000 -0.00001 81 3S -0.00178 0.00356 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00106 0.00000 83 3PY 0.00000 -0.00001 0.00000 0.00000 0.00068 84 3PZ -0.00188 0.00103 0.00000 0.00000 0.00000 85 4XX 0.00001 -0.00007 0.00000 0.00000 0.00000 86 4YY 0.00003 -0.00002 0.00000 0.00000 0.00000 87 4ZZ -0.00001 -0.00002 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 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00039 91 7 H 1S 0.00000 0.00002 0.00000 0.00000 0.00009 92 2S 0.00021 -0.00019 0.00000 0.00000 0.00031 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00003 0.00008 0.00000 0.00000 0.00006 117 2S -0.00052 0.00071 0.00000 0.00000 0.00009 118 14 H 1S 0.00317 -0.00065 0.00000 0.00000 0.00345 119 2S 0.00257 -0.00085 0.00000 0.00000 0.00059 16 17 18 19 20 16 2 C 1S 2.05404 17 2S -0.01547 0.35156 18 2PX 0.00000 0.00000 0.25820 19 2PY 0.00000 0.00000 0.00000 0.43822 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.46047 21 3S -0.03236 0.22953 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08914 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07492 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09248 25 4XX -0.00089 -0.01165 0.00000 0.00000 0.00000 26 4YY -0.00129 -0.00297 0.00000 0.00000 0.00000 27 4ZZ -0.00165 0.00255 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00047 0.00000 -0.00192 -0.00063 32 2S -0.00046 0.00990 0.00000 0.03074 0.00947 33 2PX 0.00000 0.00000 0.01863 0.00000 0.00000 34 2PY -0.00199 0.03148 0.00000 0.05256 0.02502 35 2PZ -0.00058 0.00971 0.00000 0.02482 -0.00009 36 3S 0.00050 0.00526 0.00000 0.02009 0.01113 37 3PX 0.00000 0.00000 0.02669 0.00000 0.00000 38 3PY -0.00081 0.01675 0.00000 0.00610 0.00708 39 3PZ -0.00030 0.00174 0.00000 0.00976 -0.00050 40 4XX 0.00000 -0.00032 0.00000 -0.00053 -0.00021 41 4YY -0.00013 0.00202 0.00000 -0.00025 0.00255 42 4ZZ 0.00001 -0.00038 0.00000 -0.00068 -0.00030 43 4XY 0.00000 0.00000 0.00130 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 45 4YZ -0.00014 0.00163 0.00000 0.00231 -0.00005 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 0.00000 -0.00014 -0.00029 48 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 49 2PY 0.00000 -0.00008 0.00000 -0.00007 -0.00011 50 2PZ 0.00000 -0.00033 0.00000 -0.00036 -0.00066 51 3S -0.00003 -0.00062 0.00000 0.00061 -0.00389 52 3PX 0.00000 0.00000 0.00125 0.00000 0.00000 53 3PY -0.00007 0.00021 0.00000 0.00031 0.00085 54 3PZ 0.00008 -0.00257 0.00000 -0.00178 -0.00521 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 57 4ZZ 0.00000 0.00001 0.00000 0.00004 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00000 0.00006 0.00009 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 0.00000 -0.00003 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00012 66 3S 0.00005 -0.00103 0.00000 0.00000 -0.00212 67 3PX 0.00000 0.00000 -0.00074 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00089 0.00000 69 3PZ 0.00009 -0.00095 0.00000 0.00000 0.00038 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 -0.00010 0.00000 -0.00014 -0.00029 78 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 79 2PY 0.00000 -0.00008 0.00000 -0.00007 -0.00011 80 2PZ 0.00000 -0.00033 0.00000 -0.00036 -0.00066 81 3S -0.00003 -0.00062 0.00000 0.00061 -0.00389 82 3PX 0.00000 0.00000 0.00125 0.00000 0.00000 83 3PY -0.00007 0.00021 0.00000 0.00031 0.00085 84 3PZ 0.00008 -0.00257 0.00000 -0.00178 -0.00521 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 87 4ZZ 0.00000 0.00001 0.00000 0.00004 0.00005 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 90 4YZ 0.00000 0.00003 0.00000 0.00006 0.00009 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00012 0.00000 0.00024 0.00021 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00001 99 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00001 0.00000 0.00000 0.00004 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00012 0.00000 0.00024 0.00021 114 12 H 1S 0.00000 -0.00019 0.00000 -0.00069 0.00000 115 2S 0.00017 -0.00246 0.00000 -0.00832 0.00001 116 13 H 1S -0.00205 0.03321 0.00000 0.00000 0.10319 117 2S -0.00095 0.00984 0.00000 0.00000 0.05089 118 14 H 1S 0.00000 -0.00019 0.00000 -0.00069 0.00000 119 2S 0.00017 -0.00246 0.00000 -0.00832 0.00001 21 22 23 24 25 21 3S 0.24899 22 3PX 0.00000 0.09496 23 3PY 0.00000 0.00000 0.04608 24 3PZ 0.00000 0.00000 0.00000 0.05994 25 4XX -0.00756 0.00000 0.00000 0.00000 0.00091 26 4YY -0.00361 0.00000 0.00000 0.00000 0.00010 27 4ZZ 0.00417 0.00000 0.00000 0.00000 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00045 0.00000 -0.00088 -0.00030 0.00000 32 2S 0.00525 0.00000 0.01195 0.00717 -0.00032 33 2PX 0.00000 0.02613 0.00000 0.00000 0.00000 34 2PY 0.02809 0.00000 0.00659 0.00783 -0.00060 35 2PZ 0.00513 0.00000 0.01168 -0.00124 -0.00014 36 3S -0.01115 0.00000 0.00673 0.00896 -0.00041 37 3PX 0.00000 0.03967 0.00000 0.00000 0.00000 38 3PY 0.01766 0.00000 -0.00069 0.00340 -0.00049 39 3PZ -0.00131 0.00000 0.00570 0.00035 -0.00003 40 4XX -0.00050 0.00000 -0.00030 -0.00026 0.00002 41 4YY 0.00151 0.00000 0.00017 0.00083 -0.00003 42 4ZZ -0.00030 0.00000 -0.00065 -0.00061 0.00000 43 4XY 0.00000 0.00079 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00077 0.00000 0.00016 0.00010 -0.00003 46 4 C 1S -0.00004 0.00000 0.00007 -0.00007 0.00000 47 2S -0.00039 0.00000 -0.00133 -0.00068 0.00000 48 2PX 0.00000 0.00139 0.00000 0.00000 0.00000 49 2PY -0.00142 0.00000 -0.00047 -0.00015 0.00000 50 2PZ -0.00206 0.00000 -0.00365 -0.00055 0.00000 51 3S 0.00177 0.00000 -0.00001 -0.00455 0.00000 52 3PX 0.00000 0.00317 0.00000 0.00000 0.00000 53 3PY -0.00111 0.00000 0.00003 0.00107 -0.00002 54 3PZ -0.00480 0.00000 -0.00417 -0.00334 0.00000 55 4XX 0.00000 0.00000 0.00001 -0.00003 0.00000 56 4YY 0.00003 0.00000 0.00011 0.00001 0.00000 57 4ZZ 0.00003 0.00000 0.00002 0.00017 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 60 4YZ 0.00019 0.00000 0.00006 0.00016 0.00000 61 5 C 1S 0.00004 0.00000 0.00000 0.00009 0.00000 62 2S -0.00074 0.00000 0.00000 -0.00115 0.00000 63 2PX 0.00000 -0.00079 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00023 0.00000 0.00000 65 2PZ -0.00102 0.00000 0.00000 0.00016 0.00000 66 3S -0.00585 0.00000 0.00000 -0.00569 0.00002 67 3PX 0.00000 -0.00326 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00189 0.00000 0.00000 69 3PZ -0.00276 0.00000 0.00000 0.00149 0.00000 70 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 71 4YY 0.00002 0.00000 0.00000 0.00002 0.00000 72 4ZZ -0.00003 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 76 6 C 1S -0.00004 0.00000 0.00007 -0.00007 0.00000 77 2S -0.00039 0.00000 -0.00133 -0.00068 0.00000 78 2PX 0.00000 0.00139 0.00000 0.00000 0.00000 79 2PY -0.00142 0.00000 -0.00047 -0.00015 0.00000 80 2PZ -0.00206 0.00000 -0.00365 -0.00055 0.00000 81 3S 0.00177 0.00000 -0.00001 -0.00455 0.00000 82 3PX 0.00000 0.00317 0.00000 0.00000 0.00000 83 3PY -0.00111 0.00000 0.00003 0.00107 -0.00002 84 3PZ -0.00480 0.00000 -0.00417 -0.00334 0.00000 85 4XX 0.00000 0.00000 0.00001 -0.00003 0.00000 86 4YY 0.00003 0.00000 0.00011 0.00001 0.00000 87 4ZZ 0.00003 0.00000 0.00002 0.00017 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 90 4YZ 0.00019 0.00000 0.00006 0.00016 0.00000 91 7 H 1S 0.00009 0.00000 0.00019 0.00005 0.00000 92 2S 0.00093 0.00000 0.00158 0.00068 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 98 3S 0.00004 0.00000 0.00000 0.00006 0.00000 99 3PX 0.00000 -0.00032 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 101 3PZ 0.00015 0.00000 0.00000 0.00009 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00001 0.00000 112 11 H 1S 0.00009 0.00000 0.00019 0.00005 0.00000 113 2S 0.00093 0.00000 0.00158 0.00068 0.00000 114 12 H 1S -0.00356 0.00000 -0.00221 -0.00002 0.00000 115 2S -0.00897 0.00000 -0.00801 -0.00001 0.00006 116 13 H 1S 0.04579 0.00000 0.00000 0.05401 -0.00071 117 2S 0.02292 0.00000 0.00000 0.03876 -0.00057 118 14 H 1S -0.00356 0.00000 -0.00221 -0.00002 0.00000 119 2S -0.00897 0.00000 -0.00801 -0.00001 0.00006 26 27 28 29 30 26 4YY 0.00137 27 4ZZ -0.00036 0.00197 28 4XY 0.00000 0.00000 0.00075 29 4XZ 0.00000 0.00000 0.00000 0.00032 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 31 3 C 1S -0.00014 0.00001 0.00000 0.00000 -0.00013 32 2S 0.00196 -0.00036 0.00000 0.00000 0.00155 33 2PX 0.00000 0.00000 0.00151 0.00052 0.00000 34 2PY -0.00107 -0.00010 0.00000 0.00000 0.00266 35 2PZ 0.00201 -0.00028 0.00000 0.00000 -0.00004 36 3S 0.00288 -0.00159 0.00000 0.00000 0.00051 37 3PX 0.00000 0.00000 0.00100 0.00031 0.00000 38 3PY -0.00061 -0.00006 0.00000 0.00000 0.00015 39 3PZ 0.00091 -0.00051 0.00000 0.00000 -0.00004 40 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 41 4YY 0.00017 -0.00021 0.00000 0.00000 -0.00010 42 4ZZ -0.00014 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00005 0.00000 44 4XZ 0.00000 0.00000 -0.00007 0.00000 0.00000 45 4YZ -0.00016 0.00001 0.00000 0.00000 0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00003 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00002 0.00001 0.00000 49 2PY 0.00000 0.00002 0.00000 0.00000 0.00001 50 2PZ -0.00003 0.00014 0.00000 0.00000 0.00009 51 3S -0.00015 0.00029 0.00000 0.00000 0.00010 52 3PX 0.00000 0.00000 0.00017 0.00007 0.00000 53 3PY 0.00003 -0.00009 0.00000 0.00000 0.00003 54 3PZ -0.00023 0.00062 0.00000 0.00000 0.00011 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 69 3PZ -0.00003 0.00015 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00003 0.00000 0.00000 0.00002 78 2PX 0.00000 0.00000 0.00002 0.00001 0.00000 79 2PY 0.00000 0.00002 0.00000 0.00000 0.00001 80 2PZ -0.00003 0.00014 0.00000 0.00000 0.00009 81 3S -0.00015 0.00029 0.00000 0.00000 0.00010 82 3PX 0.00000 0.00000 0.00017 0.00007 0.00000 83 3PY 0.00003 -0.00009 0.00000 0.00000 0.00003 84 3PZ -0.00023 0.00062 0.00000 0.00000 0.00011 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 -0.00002 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 114 12 H 1S 0.00012 -0.00001 0.00000 0.00000 -0.00001 115 2S 0.00062 -0.00028 0.00000 0.00000 -0.00003 116 13 H 1S -0.00129 0.00769 0.00000 0.00000 0.00000 117 2S -0.00273 0.00525 0.00000 0.00000 0.00000 118 14 H 1S 0.00012 -0.00001 0.00000 0.00000 -0.00001 119 2S 0.00062 -0.00028 0.00000 0.00000 -0.00003 31 32 33 34 35 31 3 C 1S 2.05274 32 2S -0.01406 0.33321 33 2PX 0.00000 0.00000 0.32420 34 2PY 0.00000 0.00000 0.00000 0.43245 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42688 36 3S -0.03112 0.21157 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11598 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07915 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07008 40 4XX -0.00091 -0.01127 0.00000 0.00000 0.00000 41 4YY -0.00158 0.00133 0.00000 0.00000 0.00000 42 4ZZ -0.00140 -0.00136 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 -0.00060 0.00000 0.00000 -0.00311 47 2S -0.00061 0.01194 0.00000 0.00001 0.04643 48 2PX 0.00000 0.00000 0.02693 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00208 0.00000 50 2PZ -0.00309 0.04458 0.00000 0.00002 0.10540 51 3S 0.00069 0.00412 0.00000 -0.00006 0.02649 52 3PX 0.00000 0.00000 0.03760 0.00000 0.00000 53 3PY 0.00001 0.00001 0.00000 0.00628 -0.00009 54 3PZ -0.00143 0.02087 0.00000 0.00007 0.01748 55 4XX 0.00000 -0.00036 0.00000 0.00000 -0.00079 56 4YY 0.00000 -0.00065 0.00000 0.00000 -0.00166 57 4ZZ -0.00030 0.00370 0.00000 0.00000 0.00205 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00230 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00249 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 0.00000 -0.00006 -0.00027 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00007 -0.00033 65 2PZ 0.00000 -0.00022 0.00000 -0.00012 -0.00059 66 3S -0.00001 -0.00070 0.00000 -0.00194 -0.00228 67 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 68 3PY 0.00001 -0.00066 0.00000 -0.00079 -0.00043 69 3PZ -0.00017 0.00137 0.00000 0.00041 0.00340 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00002 72 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00011 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00001 0.00007 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 78 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00003 -0.00003 80 2PZ 0.00000 -0.00001 0.00000 -0.00004 0.00001 81 3S 0.00003 -0.00059 0.00000 -0.00146 -0.00015 82 3PX 0.00000 0.00000 -0.00111 0.00000 0.00000 83 3PY 0.00006 -0.00090 0.00000 -0.00084 -0.00068 84 3PZ 0.00003 -0.00039 0.00000 -0.00050 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00005 0.00000 0.00002 0.00020 99 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 101 3PZ 0.00000 0.00009 0.00000 0.00005 0.00029 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00001 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00020 0.00000 -0.00015 -0.00057 113 2S 0.00019 -0.00268 0.00000 -0.00199 -0.00688 114 12 H 1S -0.00212 0.03379 0.00000 0.07367 0.02732 115 2S -0.00124 0.01260 0.00000 0.03710 0.01347 116 13 H 1S 0.00000 -0.00019 0.00000 -0.00023 -0.00049 117 2S 0.00017 -0.00234 0.00000 -0.00231 -0.00585 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00000 0.00035 0.00002 36 37 38 39 40 36 3S 0.23421 37 3PX 0.00000 0.12881 38 3PY 0.00000 0.00000 0.04808 39 3PZ 0.00000 0.00000 0.00000 0.04287 40 4XX -0.00701 0.00000 0.00000 0.00000 0.00089 41 4YY 0.00250 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00155 0.00000 0.00000 0.00000 0.00006 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 0.00045 0.00000 0.00000 -0.00132 0.00000 47 2S 0.00653 0.00000 -0.00002 0.02122 -0.00038 48 2PX 0.00000 0.03627 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00240 -0.00006 0.00000 50 2PZ 0.03175 0.00000 0.00000 0.01556 -0.00088 51 3S -0.01731 0.00000 -0.00008 0.00931 -0.00048 52 3PX 0.00000 0.05618 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00493 -0.00008 0.00000 54 3PZ 0.01342 0.00000 0.00002 0.00159 -0.00065 55 4XX -0.00049 0.00000 0.00000 -0.00054 0.00002 56 4YY -0.00181 0.00000 0.00000 -0.00167 0.00001 57 4ZZ 0.00370 0.00000 0.00000 0.00076 -0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00139 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00074 0.00000 0.00000 61 5 C 1S -0.00003 0.00000 -0.00004 0.00007 0.00000 62 2S -0.00024 0.00000 0.00001 -0.00194 0.00000 63 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 64 2PY -0.00021 0.00000 -0.00012 -0.00071 0.00000 65 2PZ -0.00442 0.00000 0.00003 -0.00513 0.00000 66 3S 0.00008 0.00000 -0.00204 -0.00638 0.00001 67 3PX 0.00000 -0.00262 0.00000 0.00000 0.00000 68 3PY -0.00040 0.00000 0.00024 -0.00029 0.00000 69 3PZ 0.00038 0.00000 0.00039 0.00187 -0.00005 70 4XX 0.00000 0.00000 -0.00001 0.00001 0.00000 71 4YY -0.00016 0.00000 0.00001 -0.00023 0.00000 72 4ZZ 0.00021 0.00000 0.00000 0.00048 0.00000 73 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00013 0.00000 0.00000 0.00000 75 4YZ 0.00004 0.00000 0.00002 0.00005 0.00000 76 6 C 1S 0.00004 0.00000 0.00006 0.00002 0.00000 77 2S -0.00063 0.00000 -0.00078 -0.00020 0.00000 78 2PX 0.00000 -0.00106 0.00000 0.00000 0.00000 79 2PY -0.00109 0.00000 -0.00009 -0.00060 0.00000 80 2PZ -0.00033 0.00000 -0.00086 0.00016 0.00000 81 3S -0.00418 0.00000 -0.00412 -0.00086 0.00001 82 3PX 0.00000 -0.00545 0.00000 0.00000 0.00000 83 3PY -0.00411 0.00000 -0.00062 -0.00140 0.00001 84 3PZ -0.00180 0.00000 -0.00121 -0.00001 0.00001 85 4XX 0.00001 0.00000 0.00001 0.00001 0.00000 86 4YY -0.00001 0.00000 0.00005 -0.00008 0.00000 87 4ZZ 0.00002 0.00000 -0.00003 0.00003 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 -0.00001 0.00000 -0.00004 0.00001 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00008 0.00000 0.00001 -0.00003 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00005 0.00000 -0.00001 0.00014 0.00000 95 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 96 2PY 0.00003 0.00000 0.00000 0.00009 0.00000 97 2PZ 0.00016 0.00000 0.00001 0.00035 0.00000 98 3S 0.00066 0.00000 0.00002 0.00170 0.00000 99 3PX 0.00000 -0.00061 0.00000 0.00000 0.00000 100 3PY 0.00018 0.00000 0.00000 0.00024 0.00000 101 3PZ 0.00115 0.00000 0.00015 0.00205 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2S 0.00001 0.00000 0.00000 0.00009 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00005 0.00000 0.00000 -0.00012 0.00000 112 11 H 1S -0.00273 0.00000 -0.00051 -0.00074 0.00000 113 2S -0.00789 0.00000 -0.00208 -0.00544 0.00006 114 12 H 1S 0.04622 0.00000 0.03847 0.01464 -0.00069 115 2S 0.02692 0.00000 0.02872 0.01043 -0.00056 116 13 H 1S -0.00391 0.00000 -0.00093 -0.00139 0.00000 117 2S -0.01021 0.00000 -0.00247 -0.00493 0.00006 118 14 H 1S 0.00007 0.00000 0.00017 0.00003 0.00000 119 2S 0.00073 0.00000 0.00175 0.00023 0.00000 41 42 43 44 45 41 4YY 0.00137 42 4ZZ -0.00023 0.00108 43 4XY 0.00000 0.00000 0.00037 44 4XZ 0.00000 0.00000 0.00000 0.00041 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00158 46 4 C 1S 0.00000 -0.00030 0.00000 0.00000 0.00000 47 2S -0.00069 0.00388 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00175 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00238 50 2PZ -0.00171 0.00281 0.00000 0.00000 -0.00001 51 3S -0.00178 0.00356 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00106 0.00000 53 3PY 0.00000 -0.00001 0.00000 0.00000 0.00068 54 3PZ -0.00188 0.00103 0.00000 0.00000 0.00000 55 4XX 0.00001 -0.00007 0.00000 0.00000 0.00000 56 4YY 0.00003 -0.00002 0.00000 0.00000 0.00000 57 4ZZ -0.00001 -0.00002 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 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00039 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00002 63 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 64 2PY 0.00000 0.00002 0.00000 0.00000 0.00005 65 2PZ 0.00000 0.00003 0.00000 0.00000 0.00007 66 3S 0.00000 0.00009 0.00000 0.00000 0.00020 67 3PX 0.00000 0.00000 -0.00002 0.00012 0.00000 68 3PY 0.00007 0.00005 0.00000 0.00000 0.00007 69 3PZ -0.00015 0.00014 0.00000 0.00000 0.00006 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 0.00002 0.00000 0.00000 -0.00001 82 3PX 0.00000 0.00000 0.00001 -0.00003 0.00000 83 3PY 0.00009 -0.00003 0.00000 0.00000 -0.00001 84 3PZ -0.00007 0.00004 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00002 0.00000 0.00000 0.00009 113 2S 0.00021 -0.00019 0.00000 0.00000 0.00031 114 12 H 1S 0.00317 -0.00065 0.00000 0.00000 0.00345 115 2S 0.00257 -0.00085 0.00000 0.00000 0.00059 116 13 H 1S -0.00003 0.00008 0.00000 0.00000 0.00006 117 2S -0.00052 0.00071 0.00000 0.00000 0.00009 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05378 47 2S -0.01496 0.34460 48 2PX 0.00000 0.00000 0.28877 49 2PY 0.00000 0.00000 0.00000 0.43260 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.44591 51 3S -0.03256 0.22597 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10494 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08731 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08229 55 4XX -0.00089 -0.01159 0.00000 0.00000 0.00000 56 4YY -0.00157 0.00108 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00108 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 -0.00037 0.00000 -0.00163 -0.00053 62 2S -0.00036 0.00851 0.00000 0.02737 0.00929 63 2PX 0.00000 0.00000 0.01195 0.00000 0.00000 64 2PY -0.00157 0.02662 0.00000 0.04733 0.02498 65 2PZ -0.00055 0.00865 0.00000 0.02474 0.00085 66 3S 0.00043 0.00434 0.00000 0.03112 0.00551 67 3PX 0.00000 0.00000 0.01668 0.00000 0.00000 68 3PY -0.00060 0.01035 0.00000 0.00535 0.00491 69 3PZ 0.00002 0.00532 0.00000 0.00495 0.00302 70 4XX 0.00000 -0.00027 0.00000 -0.00051 -0.00013 71 4YY -0.00012 0.00178 0.00000 -0.00075 0.00201 72 4ZZ 0.00000 -0.00020 0.00000 -0.00003 -0.00036 73 4XY 0.00000 0.00000 0.00147 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 4YZ -0.00012 0.00165 0.00000 0.00231 -0.00003 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 0.00000 -0.00027 0.00000 78 2PX 0.00000 0.00000 -0.00013 0.00000 0.00000 79 2PY 0.00000 -0.00027 0.00000 -0.00089 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S -0.00002 -0.00056 0.00000 -0.00350 0.00000 82 3PX 0.00000 0.00000 -0.00238 0.00000 0.00000 83 3PY 0.00001 -0.00182 0.00000 -0.00467 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00014 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00000 0.00034 0.00003 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00009 0.00000 -0.00007 -0.00030 95 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 96 2PY 0.00000 -0.00011 0.00000 -0.00001 -0.00022 97 2PZ 0.00000 -0.00020 0.00000 -0.00034 -0.00054 98 3S 0.00008 -0.00107 0.00000 -0.00118 -0.00535 99 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 100 3PY 0.00006 -0.00108 0.00000 0.00010 0.00049 101 3PZ 0.00008 -0.00077 0.00000 -0.00272 -0.00321 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 104 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00002 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 107 4YZ 0.00000 0.00003 0.00000 0.00005 0.00010 108 9 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00003 109 2S 0.00001 -0.00032 0.00000 -0.00015 -0.00076 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00010 0.00000 0.00016 0.00028 112 11 H 1S -0.00208 0.03350 0.00000 0.07487 0.02660 113 2S -0.00107 0.01066 0.00000 0.03747 0.01408 114 12 H 1S 0.00000 -0.00022 0.00000 -0.00012 -0.00060 115 2S 0.00020 -0.00279 0.00000 -0.00159 -0.00637 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00013 0.00000 0.00003 0.00042 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.26818 52 3PX 0.00000 0.11861 53 3PY 0.00000 0.00000 0.06158 54 3PZ 0.00000 0.00000 0.00000 0.05845 55 4XX -0.00759 0.00000 0.00000 0.00000 0.00091 56 4YY 0.00307 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00230 0.00000 0.00000 0.00000 0.00006 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 0.00055 0.00000 -0.00054 -0.00047 0.00000 62 2S 0.00212 0.00000 0.01226 0.00398 -0.00027 63 2PX 0.00000 0.01692 0.00000 0.00000 0.00000 64 2PY 0.02619 0.00000 0.00835 0.01320 -0.00051 65 2PZ 0.01435 0.00000 0.01373 0.00185 -0.00023 66 3S -0.00962 0.00000 0.01768 -0.00206 -0.00038 67 3PX 0.00000 0.02401 0.00000 0.00000 0.00000 68 3PY 0.00815 0.00000 -0.00056 0.00298 -0.00026 69 3PZ 0.00270 0.00000 0.00185 0.00405 -0.00023 70 4XX -0.00033 0.00000 -0.00032 -0.00012 0.00001 71 4YY 0.00310 0.00000 0.00006 0.00074 -0.00003 72 4ZZ -0.00117 0.00000 -0.00051 -0.00045 0.00001 73 4XY 0.00000 0.00108 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00074 0.00000 0.00015 -0.00002 -0.00003 76 6 C 1S -0.00002 0.00000 0.00001 0.00000 0.00000 77 2S -0.00056 0.00000 -0.00182 0.00000 0.00000 78 2PX 0.00000 -0.00238 0.00000 0.00000 0.00000 79 2PY -0.00350 0.00000 -0.00467 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 81 3S 0.00132 0.00000 -0.00411 0.00000 0.00001 82 3PX 0.00000 -0.00915 0.00000 0.00000 0.00000 83 3PY -0.00411 0.00000 -0.00479 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 85 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00026 0.00000 0.00071 0.00000 0.00000 87 4ZZ -0.00010 0.00000 -0.00025 0.00000 0.00000 88 4XY 0.00000 0.00008 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 -0.00008 0.00000 91 7 H 1S 0.00007 0.00000 0.00019 0.00002 0.00000 92 2S 0.00092 0.00000 0.00215 0.00020 0.00000 93 8 C 1S 0.00010 0.00000 0.00003 0.00001 0.00000 94 2S -0.00249 0.00000 -0.00079 0.00033 0.00000 95 2PX 0.00000 0.00169 0.00000 0.00000 0.00000 96 2PY -0.00171 0.00000 0.00005 0.00090 0.00000 97 2PZ -0.00539 0.00000 -0.00443 0.00139 0.00000 98 3S -0.00849 0.00000 -0.00314 -0.00254 0.00003 99 3PX 0.00000 0.00460 0.00000 0.00000 0.00000 100 3PY -0.00341 0.00000 -0.00006 0.00290 0.00001 101 3PZ -0.00898 0.00000 -0.00669 0.00116 0.00003 102 4XX 0.00005 0.00000 0.00002 -0.00006 0.00000 103 4YY 0.00018 0.00000 0.00010 -0.00003 0.00000 104 4ZZ -0.00011 0.00000 -0.00004 0.00013 0.00000 105 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 107 4YZ 0.00021 0.00000 0.00005 0.00017 0.00000 108 9 H 1S -0.00037 0.00000 0.00007 -0.00015 0.00000 109 2S -0.00082 0.00000 -0.00005 -0.00146 0.00000 110 10 H 1S 0.00010 0.00000 0.00010 -0.00001 0.00000 111 2S 0.00143 0.00000 0.00102 0.00060 0.00000 112 11 H 1S 0.04626 0.00000 0.03531 0.01665 -0.00071 113 2S 0.02693 0.00000 0.02472 0.01188 -0.00058 114 12 H 1S -0.00341 0.00000 -0.00048 -0.00102 0.00000 115 2S -0.00840 0.00000 -0.00200 -0.00459 0.00006 116 13 H 1S 0.00010 0.00000 -0.00002 0.00029 0.00000 117 2S 0.00104 0.00000 -0.00014 0.00246 0.00000 118 14 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 119 2S 0.00014 0.00000 0.00021 0.00004 0.00000 56 57 58 59 60 56 4YY 0.00133 57 4ZZ -0.00019 0.00097 58 4XY 0.00000 0.00000 0.00030 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00175 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 -0.00012 62 2S 0.00180 -0.00024 0.00000 0.00000 0.00161 63 2PX 0.00000 0.00000 0.00118 0.00050 0.00000 64 2PY -0.00019 -0.00031 0.00000 0.00000 0.00251 65 2PZ 0.00217 -0.00034 0.00000 0.00000 -0.00001 66 3S 0.00172 -0.00063 0.00000 0.00000 0.00086 67 3PX 0.00000 0.00000 0.00074 0.00033 0.00000 68 3PY -0.00019 -0.00023 0.00000 0.00000 0.00019 69 3PZ -0.00013 0.00000 0.00000 0.00000 -0.00004 70 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 71 4YY 0.00015 -0.00012 0.00000 0.00000 -0.00014 72 4ZZ -0.00017 0.00002 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00001 -0.00006 0.00000 74 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 75 4YZ -0.00007 0.00000 0.00000 0.00000 0.00004 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 0.00001 0.00000 0.00000 79 2PY 0.00014 -0.00001 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00026 -0.00010 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 83 3PY 0.00071 -0.00025 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 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 -0.00001 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00003 0.00000 0.00000 0.00001 95 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 96 2PY 0.00000 0.00003 0.00000 0.00000 0.00001 97 2PZ -0.00003 0.00011 0.00000 0.00000 0.00007 98 3S -0.00028 0.00041 0.00000 0.00000 0.00002 99 3PX 0.00000 0.00000 0.00008 0.00017 0.00000 100 3PY -0.00001 0.00012 0.00000 0.00000 0.00002 101 3PZ -0.00034 0.00056 0.00000 0.00000 0.00005 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00002 -0.00002 0.00000 0.00000 -0.00001 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 112 11 H 1S 0.00324 -0.00063 0.00000 0.00000 0.00358 113 2S 0.00278 -0.00100 0.00000 0.00000 0.00064 114 12 H 1S 0.00000 0.00003 0.00000 0.00000 0.00009 115 2S 0.00016 -0.00011 0.00000 0.00000 0.00032 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05211 62 2S -0.01421 0.33829 63 2PX 0.00000 0.00000 0.33560 64 2PY 0.00000 0.00000 0.00000 0.42497 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43186 66 3S -0.03019 0.20855 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11107 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05047 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01462 70 4XX -0.00092 -0.01090 0.00000 0.00000 0.00000 71 4YY -0.00134 -0.00270 0.00000 0.00000 0.00000 72 4ZZ -0.00136 -0.00185 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 -0.00036 0.00000 -0.00157 -0.00055 77 2S -0.00037 0.00851 0.00000 0.02662 0.00865 78 2PX 0.00000 0.00000 0.01195 0.00000 0.00000 79 2PY -0.00163 0.02737 0.00000 0.04733 0.02474 80 2PZ -0.00053 0.00929 0.00000 0.02498 0.00085 81 3S 0.00055 0.00212 0.00000 0.02619 0.01435 82 3PX 0.00000 0.00000 0.01692 0.00000 0.00000 83 3PY -0.00054 0.01226 0.00000 0.00835 0.01373 84 3PZ -0.00047 0.00398 0.00000 0.01320 0.00185 85 4XX 0.00000 -0.00027 0.00000 -0.00051 -0.00023 86 4YY -0.00011 0.00180 0.00000 -0.00019 0.00217 87 4ZZ 0.00000 -0.00024 0.00000 -0.00031 -0.00034 88 4XY 0.00000 0.00000 0.00118 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00050 0.00000 0.00000 90 4YZ -0.00012 0.00161 0.00000 0.00251 -0.00001 91 7 H 1S 0.00000 -0.00017 0.00000 -0.00066 -0.00001 92 2S 0.00018 -0.00268 0.00000 -0.00823 0.00009 93 8 C 1S 0.00000 -0.00063 0.00000 0.00000 -0.00324 94 2S -0.00063 0.01270 0.00000 0.00000 0.04661 95 2PX 0.00000 0.00000 0.02802 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00252 0.00000 97 2PZ -0.00324 0.04559 0.00000 0.00000 0.10815 98 3S -0.00035 0.00678 0.00000 0.00000 0.05120 99 3PX 0.00000 0.00000 0.03892 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00608 0.00000 101 3PZ -0.00202 0.02092 0.00000 0.00000 0.02498 102 4XX 0.00000 -0.00039 0.00000 0.00000 -0.00097 103 4YY 0.00000 -0.00068 0.00000 0.00000 -0.00167 104 4ZZ -0.00031 0.00367 0.00000 0.00000 0.00267 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00251 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00255 0.00000 108 9 H 1S 0.00000 -0.00019 0.00000 -0.00013 -0.00061 109 2S 0.00015 -0.00256 0.00000 -0.00228 -0.00567 110 10 H 1S 0.00000 -0.00019 0.00000 -0.00013 -0.00061 111 2S 0.00015 -0.00256 0.00000 -0.00228 -0.00567 112 11 H 1S 0.00000 -0.00017 0.00000 -0.00066 -0.00001 113 2S 0.00018 -0.00268 0.00000 -0.00823 0.00009 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00009 0.00000 0.00019 0.00017 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00009 0.00000 0.00019 0.00017 66 67 68 69 70 66 3S 0.24041 67 3PX 0.00000 0.11335 68 3PY 0.00000 0.00000 0.03122 69 3PZ 0.00000 0.00000 0.00000 0.01087 70 4XX -0.00633 0.00000 0.00000 0.00000 0.00083 71 4YY -0.00202 0.00000 0.00000 0.00000 0.00009 72 4ZZ -0.00131 0.00000 0.00000 0.00000 0.00005 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 0.00043 0.00000 -0.00060 0.00002 0.00000 77 2S 0.00434 0.00000 0.01035 0.00532 -0.00027 78 2PX 0.00000 0.01668 0.00000 0.00000 0.00000 79 2PY 0.03112 0.00000 0.00535 0.00495 -0.00051 80 2PZ 0.00551 0.00000 0.00491 0.00302 -0.00013 81 3S -0.00962 0.00000 0.00815 0.00270 -0.00033 82 3PX 0.00000 0.02401 0.00000 0.00000 0.00000 83 3PY 0.01768 0.00000 -0.00056 0.00185 -0.00032 84 3PZ -0.00206 0.00000 0.00298 0.00405 -0.00012 85 4XX -0.00038 0.00000 -0.00026 -0.00023 0.00001 86 4YY 0.00172 0.00000 -0.00019 -0.00013 -0.00003 87 4ZZ -0.00063 0.00000 -0.00023 0.00000 0.00000 88 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00033 0.00000 0.00000 0.00000 90 4YZ 0.00086 0.00000 0.00019 -0.00004 -0.00003 91 7 H 1S -0.00405 0.00000 -0.00354 -0.00021 0.00000 92 2S -0.01080 0.00000 -0.01045 -0.00038 0.00007 93 8 C 1S 0.00068 0.00000 0.00000 0.00011 0.00000 94 2S -0.00148 0.00000 0.00000 -0.00018 -0.00036 95 2PX 0.00000 0.03582 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.00609 0.00000 0.00000 97 2PZ 0.03165 0.00000 0.00000 0.00163 -0.00093 98 3S -0.02541 0.00000 0.00000 -0.00313 -0.00063 99 3PX 0.00000 0.05525 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.00620 0.00000 0.00000 101 3PZ 0.01284 0.00000 0.00000 0.00024 -0.00074 102 4XX -0.00018 0.00000 0.00000 -0.00005 0.00002 103 4YY -0.00184 0.00000 0.00000 -0.00011 0.00001 104 4ZZ 0.00297 0.00000 0.00000 -0.00002 -0.00007 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00135 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00075 0.00000 0.00000 108 9 H 1S -0.00284 0.00000 -0.00165 -0.00045 0.00000 109 2S -0.00615 0.00000 -0.00359 -0.00019 0.00006 110 10 H 1S -0.00284 0.00000 -0.00165 -0.00045 0.00000 111 2S -0.00615 0.00000 -0.00359 -0.00019 0.00006 112 11 H 1S -0.00405 0.00000 -0.00354 -0.00021 0.00000 113 2S -0.01080 0.00000 -0.01045 -0.00038 0.00007 114 12 H 1S 0.00010 0.00000 0.00020 -0.00005 0.00000 115 2S 0.00110 0.00000 0.00156 -0.00031 0.00000 116 13 H 1S 0.00001 0.00000 0.00000 -0.00001 0.00000 117 2S 0.00020 0.00000 0.00000 0.00020 0.00000 118 14 H 1S 0.00010 0.00000 0.00020 -0.00005 0.00000 119 2S 0.00110 0.00000 0.00156 -0.00031 0.00000 71 72 73 74 75 71 4YY 0.00140 72 4ZZ -0.00024 0.00122 73 4XY 0.00000 0.00000 0.00077 74 4XZ 0.00000 0.00000 0.00000 0.00038 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 76 6 C 1S -0.00012 0.00000 0.00000 0.00000 -0.00012 77 2S 0.00178 -0.00020 0.00000 0.00000 0.00165 78 2PX 0.00000 0.00000 0.00147 0.00002 0.00000 79 2PY -0.00075 -0.00003 0.00000 0.00000 0.00231 80 2PZ 0.00201 -0.00036 0.00000 0.00000 -0.00003 81 3S 0.00310 -0.00117 0.00000 0.00000 0.00074 82 3PX 0.00000 0.00000 0.00108 0.00000 0.00000 83 3PY 0.00006 -0.00051 0.00000 0.00000 0.00015 84 3PZ 0.00074 -0.00045 0.00000 0.00000 -0.00002 85 4XX -0.00003 0.00001 0.00000 0.00000 -0.00003 86 4YY 0.00015 -0.00017 0.00000 0.00000 -0.00007 87 4ZZ -0.00012 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00001 -0.00002 0.00000 89 4XZ 0.00000 0.00000 -0.00006 -0.00001 0.00000 90 4YZ -0.00014 0.00001 0.00000 0.00000 0.00004 91 7 H 1S 0.00010 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00063 -0.00025 0.00000 0.00000 -0.00004 93 8 C 1S 0.00000 -0.00031 0.00000 0.00000 0.00000 94 2S -0.00078 0.00385 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00123 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00272 97 2PZ -0.00176 0.00225 0.00000 0.00000 0.00000 98 3S -0.00267 0.00511 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00080 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00111 101 3PZ -0.00215 0.00119 0.00000 0.00000 0.00000 102 4XX 0.00001 -0.00007 0.00000 0.00000 0.00000 103 4YY 0.00004 -0.00001 0.00000 0.00000 0.00000 104 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00040 108 9 H 1S 0.00000 0.00003 0.00000 0.00000 0.00008 109 2S 0.00021 -0.00011 0.00000 0.00000 0.00027 110 10 H 1S 0.00000 0.00003 0.00000 0.00000 0.00008 111 2S 0.00021 -0.00011 0.00000 0.00000 0.00027 112 11 H 1S 0.00010 -0.00001 0.00000 0.00000 0.00000 113 2S 0.00063 -0.00025 0.00000 0.00000 -0.00004 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05378 77 2S -0.01496 0.34460 78 2PX 0.00000 0.00000 0.28877 79 2PY 0.00000 0.00000 0.00000 0.43260 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.44591 81 3S -0.03256 0.22597 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10494 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08731 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.08229 85 4XX -0.00089 -0.01159 0.00000 0.00000 0.00000 86 4YY -0.00157 0.00108 0.00000 0.00000 0.00000 87 4ZZ -0.00141 -0.00108 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 -0.00208 0.03350 0.00000 0.07487 0.02660 92 2S -0.00107 0.01066 0.00000 0.03747 0.01408 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00009 0.00000 -0.00007 -0.00030 95 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 96 2PY 0.00000 -0.00011 0.00000 -0.00001 -0.00022 97 2PZ 0.00000 -0.00020 0.00000 -0.00034 -0.00054 98 3S 0.00008 -0.00107 0.00000 -0.00118 -0.00535 99 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 100 3PY 0.00006 -0.00108 0.00000 0.00010 0.00049 101 3PZ 0.00008 -0.00077 0.00000 -0.00272 -0.00321 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 104 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00002 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 107 4YZ 0.00000 0.00003 0.00000 0.00005 0.00010 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00010 0.00000 0.00016 0.00028 110 10 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00003 111 2S 0.00001 -0.00032 0.00000 -0.00015 -0.00076 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00008 0.00000 0.00034 0.00003 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00013 0.00000 0.00003 0.00042 118 14 H 1S 0.00000 -0.00022 0.00000 -0.00012 -0.00060 119 2S 0.00020 -0.00279 0.00000 -0.00159 -0.00637 81 82 83 84 85 81 3S 0.26818 82 3PX 0.00000 0.11861 83 3PY 0.00000 0.00000 0.06158 84 3PZ 0.00000 0.00000 0.00000 0.05845 85 4XX -0.00759 0.00000 0.00000 0.00000 0.00091 86 4YY 0.00307 0.00000 0.00000 0.00000 -0.00001 87 4ZZ -0.00230 0.00000 0.00000 0.00000 0.00006 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 0.04626 0.00000 0.03531 0.01665 -0.00071 92 2S 0.02693 0.00000 0.02472 0.01188 -0.00058 93 8 C 1S 0.00010 0.00000 0.00003 0.00001 0.00000 94 2S -0.00249 0.00000 -0.00079 0.00033 0.00000 95 2PX 0.00000 0.00169 0.00000 0.00000 0.00000 96 2PY -0.00171 0.00000 0.00005 0.00090 0.00000 97 2PZ -0.00539 0.00000 -0.00443 0.00139 0.00000 98 3S -0.00849 0.00000 -0.00314 -0.00254 0.00003 99 3PX 0.00000 0.00460 0.00000 0.00000 0.00000 100 3PY -0.00341 0.00000 -0.00006 0.00290 0.00001 101 3PZ -0.00898 0.00000 -0.00669 0.00116 0.00003 102 4XX 0.00005 0.00000 0.00002 -0.00006 0.00000 103 4YY 0.00018 0.00000 0.00010 -0.00003 0.00000 104 4ZZ -0.00011 0.00000 -0.00004 0.00013 0.00000 105 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 107 4YZ 0.00021 0.00000 0.00005 0.00017 0.00000 108 9 H 1S 0.00010 0.00000 0.00010 -0.00001 0.00000 109 2S 0.00143 0.00000 0.00102 0.00060 0.00000 110 10 H 1S -0.00037 0.00000 0.00007 -0.00015 0.00000 111 2S -0.00082 0.00000 -0.00005 -0.00146 0.00000 112 11 H 1S 0.00007 0.00000 0.00019 0.00002 0.00000 113 2S 0.00092 0.00000 0.00215 0.00020 0.00000 114 12 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 115 2S 0.00014 0.00000 0.00021 0.00004 0.00000 116 13 H 1S 0.00010 0.00000 -0.00002 0.00029 0.00000 117 2S 0.00104 0.00000 -0.00014 0.00246 0.00000 118 14 H 1S -0.00341 0.00000 -0.00048 -0.00102 0.00000 119 2S -0.00840 0.00000 -0.00200 -0.00459 0.00006 86 87 88 89 90 86 4YY 0.00133 87 4ZZ -0.00019 0.00097 88 4XY 0.00000 0.00000 0.00030 89 4XZ 0.00000 0.00000 0.00000 0.00070 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00175 91 7 H 1S 0.00324 -0.00063 0.00000 0.00000 0.00358 92 2S 0.00278 -0.00100 0.00000 0.00000 0.00064 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00003 0.00000 0.00000 0.00001 95 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 96 2PY 0.00000 0.00003 0.00000 0.00000 0.00001 97 2PZ -0.00003 0.00011 0.00000 0.00000 0.00007 98 3S -0.00028 0.00041 0.00000 0.00000 0.00002 99 3PX 0.00000 0.00000 0.00008 0.00017 0.00000 100 3PY -0.00001 0.00012 0.00000 0.00000 0.00002 101 3PZ -0.00034 0.00056 0.00000 0.00000 0.00005 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00002 -0.00002 0.00000 0.00000 -0.00001 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 118 14 H 1S 0.00000 0.00003 0.00000 0.00000 0.00009 119 2S 0.00016 -0.00011 0.00000 0.00000 0.00032 91 92 93 94 95 91 7 H 1S 0.21277 92 2S 0.08744 0.09878 93 8 C 1S 0.00000 0.00002 2.05567 94 2S -0.00001 -0.00046 -0.01628 0.35413 95 2PX 0.00000 0.00000 0.00000 0.00000 0.21644 96 2PY -0.00002 -0.00006 0.00000 0.00000 0.00000 97 2PZ -0.00001 -0.00090 0.00000 0.00000 0.00000 98 3S -0.00049 -0.00255 -0.03467 0.27177 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.08070 100 3PY -0.00036 0.00003 0.00000 0.00000 0.00000 101 3PZ -0.00001 -0.00146 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00089 -0.01237 0.00000 103 4YY 0.00000 0.00008 -0.00175 0.00423 0.00000 104 4ZZ 0.00000 -0.00003 -0.00151 0.00055 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 -0.00203 0.03379 0.00000 109 2S 0.00001 0.00003 -0.00074 0.01145 0.00000 110 10 H 1S 0.00000 0.00048 -0.00203 0.03379 0.00000 111 2S 0.00046 0.00344 -0.00074 0.01145 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 2S 0.00000 -0.00008 0.00002 -0.00046 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 118 14 H 1S -0.00001 -0.00067 0.00000 0.00000 0.00000 119 2S -0.00067 -0.00249 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 0.46853 97 2PZ 0.00000 0.46120 98 3S 0.00000 0.00000 0.34402 99 3PX 0.00000 0.00000 0.00000 0.09362 100 3PY 0.11851 0.00000 0.00000 0.00000 0.09463 101 3PZ 0.00000 0.09850 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00948 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00374 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00056 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.07506 0.02774 0.04217 0.00000 0.04571 109 2S 0.03353 0.01292 0.01163 0.00000 0.03118 110 10 H 1S 0.07506 0.02774 0.04217 0.00000 0.04571 111 2S 0.03353 0.01292 0.01163 0.00000 0.03118 112 11 H 1S -0.00002 -0.00001 -0.00049 0.00000 -0.00036 113 2S -0.00006 -0.00090 -0.00255 0.00000 0.00003 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00006 0.00000 -0.00001 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00006 0.00000 -0.00001 101 102 103 104 105 101 3PZ 0.06886 102 4XX 0.00000 0.00099 103 4YY 0.00000 -0.00005 0.00146 104 4ZZ 0.00000 0.00002 -0.00015 0.00071 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.01473 -0.00070 0.00347 -0.00072 0.00000 109 2S 0.01080 -0.00047 0.00209 -0.00089 0.00000 110 10 H 1S 0.01473 -0.00070 0.00347 -0.00072 0.00000 111 2S 0.01080 -0.00047 0.00209 -0.00089 0.00000 112 11 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 113 2S -0.00146 0.00000 0.00008 -0.00003 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00009 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00009 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00064 107 4YZ 0.00000 0.00186 108 9 H 1S 0.00000 0.00351 0.20999 109 2S 0.00000 0.00061 0.07673 0.07575 110 10 H 1S 0.00000 0.00351 -0.00048 -0.00556 0.20999 111 2S 0.00000 0.00061 -0.00556 -0.01256 0.07673 112 11 H 1S 0.00000 0.00000 0.00000 0.00046 0.00000 113 2S 0.00000 -0.00006 0.00048 0.00344 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.07575 112 11 H 1S 0.00001 0.21277 113 2S 0.00003 0.08744 0.09878 114 12 H 1S 0.00000 -0.00001 -0.00067 0.21190 115 2S 0.00000 -0.00067 -0.00249 0.08589 0.09243 116 13 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00069 117 2S 0.00000 0.00000 -0.00012 -0.00069 -0.00259 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00001 0.00000 -0.00010 116 117 118 119 116 13 H 1S 0.21298 117 2S 0.08461 0.09083 118 14 H 1S -0.00001 -0.00069 0.21190 119 2S -0.00069 -0.00259 0.08589 0.09243 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71628 3 2PX 0.55161 4 2PY 0.76616 5 2PZ 0.76674 6 3S 0.51897 7 3PX 0.39284 8 3PY 0.22283 9 3PZ 0.17713 10 4XX -0.02394 11 4YY 0.01032 12 4ZZ 0.00367 13 4XY 0.00265 14 4XZ 0.00340 15 4YZ 0.01386 16 2 C 1S 1.99202 17 2S 0.73724 18 2PX 0.44270 19 2PY 0.77798 20 2PZ 0.79423 21 3S 0.55034 22 3PX 0.32259 23 3PY 0.16425 24 3PZ 0.27826 25 4XX -0.02437 26 4YY 0.00147 27 4ZZ 0.01505 28 4XY 0.00603 29 4XZ 0.00222 30 4YZ 0.01086 31 3 C 1S 1.99189 32 2S 0.71628 33 2PX 0.55161 34 2PY 0.76616 35 2PZ 0.76674 36 3S 0.51897 37 3PX 0.39284 38 3PY 0.22283 39 3PZ 0.17713 40 4XX -0.02394 41 4YY 0.01032 42 4ZZ 0.00367 43 4XY 0.00265 44 4XZ 0.00340 45 4YZ 0.01386 46 4 C 1S 1.99199 47 2S 0.72935 48 2PX 0.48851 49 2PY 0.76049 50 2PZ 0.78802 51 3S 0.53547 52 3PX 0.35343 53 3PY 0.23686 54 3PZ 0.21838 55 4XX -0.02439 56 4YY 0.00967 57 4ZZ 0.00348 58 4XY 0.00237 59 4XZ 0.00563 60 4YZ 0.01476 61 5 C 1S 1.99188 62 2S 0.71920 63 2PX 0.57479 64 2PY 0.75441 65 2PZ 0.77086 66 3S 0.44066 67 3PX 0.39054 68 3PY 0.08826 69 3PZ 0.07773 70 4XX -0.02305 71 4YY 0.00233 72 4ZZ 0.00380 73 4XY 0.00608 74 4XZ 0.00287 75 4YZ 0.01516 76 6 C 1S 1.99199 77 2S 0.72935 78 2PX 0.48851 79 2PY 0.76049 80 2PZ 0.78802 81 3S 0.53547 82 3PX 0.35343 83 3PY 0.23686 84 3PZ 0.21838 85 4XX -0.02439 86 4YY 0.00967 87 4ZZ 0.00348 88 4XY 0.00237 89 4XZ 0.00563 90 4YZ 0.01476 91 7 H 1S 0.52294 92 2S 0.25720 93 8 C 1S 1.99195 94 2S 0.74489 95 2PX 0.36582 96 2PY 0.80133 97 2PZ 0.80485 98 3S 0.67065 99 3PX 0.28057 100 3PY 0.36631 101 3PZ 0.23676 102 4XX -0.02574 103 4YY 0.01499 104 4ZZ 0.00586 105 4XY 0.00007 106 4XZ 0.00483 107 4YZ 0.01407 108 9 H 1S 0.51786 109 2S 0.23050 110 10 H 1S 0.51786 111 2S 0.23050 112 11 H 1S 0.52294 113 2S 0.25720 114 12 H 1S 0.52194 115 2S 0.25542 116 13 H 1S 0.52269 117 2S 0.24513 118 14 H 1S 0.52194 119 2S 0.25542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849534 0.504054 -0.029992 -0.035749 -0.024638 0.539609 2 C 0.504054 4.849027 0.504054 -0.031648 -0.026861 -0.031648 3 C -0.029992 0.504054 4.849534 0.539609 -0.024638 -0.035749 4 C -0.035749 -0.031648 0.539609 4.939566 0.456716 -0.047629 5 C -0.024638 -0.026861 -0.024638 0.456716 4.607783 0.456716 6 C 0.539609 -0.031648 -0.035749 -0.047629 0.456716 4.939566 7 H -0.031171 0.004062 0.000055 0.003986 -0.040388 0.363085 8 C 0.006891 0.000085 0.006891 -0.047486 0.495906 -0.047486 9 H -0.000176 0.000012 0.000120 -0.004070 -0.025599 0.003780 10 H 0.000120 0.000012 -0.000176 0.003780 -0.025599 -0.004070 11 H 0.000055 0.004062 -0.031171 0.363085 -0.040388 0.003986 12 H 0.003444 -0.033782 0.367039 -0.030832 0.003043 0.000417 13 H -0.034627 0.363236 -0.034627 0.004288 0.000427 0.004288 14 H 0.367039 -0.033782 0.003444 0.000417 0.003043 -0.030832 7 8 9 10 11 12 1 C -0.031171 0.006891 -0.000176 0.000120 0.000055 0.003444 2 C 0.004062 0.000085 0.000012 0.000012 0.004062 -0.033782 3 C 0.000055 0.006891 0.000120 -0.000176 -0.031171 0.367039 4 C 0.003986 -0.047486 -0.004070 0.003780 0.363085 -0.030832 5 C -0.040388 0.495906 -0.025599 -0.025599 -0.040388 0.003043 6 C 0.363085 -0.047486 0.003780 -0.004070 0.003986 0.000417 7 H 0.486418 -0.006284 0.000034 0.004374 -0.000086 0.000011 8 C -0.006284 5.165630 0.354841 0.354841 -0.006284 -0.000168 9 H 0.000034 0.354841 0.439208 -0.024154 0.004374 -0.000006 10 H 0.004374 0.354841 -0.024154 0.439208 0.000034 0.000002 11 H -0.000086 -0.006284 0.004374 0.000034 0.486418 -0.003839 12 H 0.000011 -0.000168 -0.000006 0.000002 -0.003839 0.476109 13 H -0.000122 0.000000 0.000000 0.000000 -0.000122 -0.003979 14 H -0.003839 -0.000168 0.000002 -0.000006 0.000011 -0.000102 13 14 1 C -0.034627 0.367039 2 C 0.363236 -0.033782 3 C -0.034627 0.003444 4 C 0.004288 0.000417 5 C 0.000427 0.003043 6 C 0.004288 -0.030832 7 H -0.000122 -0.003839 8 C 0.000000 -0.000168 9 H 0.000000 0.000002 10 H 0.000000 -0.000006 11 H -0.000122 0.000011 12 H -0.003979 -0.000102 13 H 0.473034 -0.003979 14 H -0.003979 0.476109 Mulliken charges: 1 1 C -0.114394 2 C -0.070883 3 C -0.114394 4 C -0.114033 5 C 0.184475 6 C -0.114033 7 H 0.219865 8 C -0.277207 9 H 0.251635 10 H 0.251635 11 H 0.219865 12 H 0.222642 13 H 0.232184 14 H 0.222642 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108248 2 C 0.161300 3 C 0.108248 4 C 0.105833 5 C 0.184475 6 C 0.105833 8 C 0.226062 Electronic spatial extent (au): = 649.4932 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6064 Tot= 1.6064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2926 YY= -26.8797 ZZ= -15.8392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2888 YY= 1.1241 ZZ= 12.1646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.8505 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0429 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0941 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.9266 YYYY= -238.9086 ZZZZ= -357.0246 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.5596 XXZZ= -97.7847 YYZZ= -103.8479 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.599817524375D+02 E-N=-1.135913727870D+03 KE= 2.679465213655D+02 Symmetry A1 KE= 1.815450848859D+02 Symmetry A2 KE= 2.287069438560D+00 Symmetry B1 KE= 4.092925011576D+00 Symmetry B2 KE= 8.002144202945D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.446839 15.880797 2 (A1)--O -10.420591 15.881831 3 (A1)--O -10.419706 15.879440 4 (B2)--O -10.415435 15.880517 5 (A1)--O -10.415414 15.882240 6 (B2)--O -10.392577 15.879461 7 (A1)--O -10.392572 15.880713 8 (A1)--O -1.070231 1.497715 9 (A1)--O -0.992425 1.582520 10 (B2)--O -0.957038 1.631264 11 (A1)--O -0.885616 1.585483 12 (B2)--O -0.810791 1.433951 13 (A1)--O -0.786243 1.463021 14 (A1)--O -0.714911 1.042941 15 (B2)--O -0.681056 1.268244 16 (A1)--O -0.668777 1.411347 17 (B2)--O -0.628346 1.212744 18 (A1)--O -0.621706 1.316727 19 (B2)--O -0.608357 1.315400 20 (B1)--O -0.579042 0.951500 21 (A1)--O -0.558516 1.467768 22 (B2)--O -0.541374 1.389141 23 (B1)--O -0.489550 1.094963 24 (A2)--O -0.459461 1.143535 25 (B1)--V -0.325284 1.269498 26 (A2)--V -0.198211 1.381014 27 (B1)--V -0.175490 1.474302 28 (A1)--V -0.080277 0.942376 29 (A1)--V -0.053436 1.050709 30 (B2)--V -0.050600 1.020816 31 (B1)--V -0.040939 1.715626 32 (A1)--V -0.014327 1.220746 33 (B2)--V -0.001826 1.165417 34 (B2)--V 0.016349 1.257540 35 (A1)--V 0.023250 1.361057 36 (A1)--V 0.056867 1.653247 37 (B2)--V 0.111449 1.532274 38 (A1)--V 0.118933 1.497068 39 (B2)--V 0.148458 1.659062 40 (A1)--V 0.169130 1.669732 41 (B2)--V 0.267861 1.468361 42 (A1)--V 0.297752 2.391056 43 (B1)--V 0.312279 1.986778 44 (A1)--V 0.335803 2.124674 45 (B2)--V 0.344902 2.105381 46 (B1)--V 0.358051 2.049745 47 (A1)--V 0.368680 1.879592 48 (A1)--V 0.390492 2.044784 49 (A2)--V 0.402273 2.007485 50 (B2)--V 0.416578 2.203761 51 (A1)--V 0.426344 1.807450 52 (B2)--V 0.431017 2.133387 53 (B1)--V 0.445405 2.087511 54 (A1)--V 0.454319 2.288513 55 (A2)--V 0.471292 2.179762 56 (B1)--V 0.504837 2.180702 57 (B1)--V 0.572479 2.165157 58 (B2)--V 0.625880 2.725161 59 (A1)--V 0.634305 2.731263 60 (A1)--V 0.650976 2.676123 61 (B2)--V 0.665164 2.703048 62 (B2)--V 0.689149 2.432363 63 (A1)--V 0.720347 2.402557 64 (A1)--V 0.731321 2.662310 65 (B2)--V 0.746112 2.545236 66 (A1)--V 0.747174 2.503426 67 (B2)--V 0.796241 2.526908 68 (A1)--V 0.810284 2.360951 69 (B2)--V 0.882261 2.079306 70 (A1)--V 0.904666 2.122888 71 (B2)--V 0.951153 2.342024 72 (A1)--V 0.972745 2.333289 73 (A2)--V 1.037227 2.385696 74 (A1)--V 1.044078 2.474950 75 (B1)--V 1.120604 2.510075 76 (B2)--V 1.170046 2.594040 77 (B1)--V 1.228711 2.606727 78 (A1)--V 1.232091 2.549477 79 (A2)--V 1.248381 2.621296 80 (B2)--V 1.261348 2.546161 81 (B1)--V 1.286199 2.676274 82 (A2)--V 1.292696 2.684313 83 (A2)--V 1.443899 2.824454 84 (A1)--V 1.543229 2.969041 85 (B2)--V 1.563763 3.206646 86 (A1)--V 1.664420 3.245881 87 (A1)--V 1.685685 3.053705 88 (B1)--V 1.721129 3.097056 89 (B2)--V 1.751251 3.469915 90 (A1)--V 1.757130 3.401804 91 (B2)--V 1.763151 3.491360 92 (A1)--V 1.829136 3.503578 93 (A1)--V 1.865868 3.526206 94 (B2)--V 1.947630 3.541581 95 (A2)--V 1.950339 3.354632 96 (A1)--V 1.969310 3.601432 97 (B1)--V 2.006317 3.418235 98 (A2)--V 2.066060 3.532371 99 (B2)--V 2.101747 3.848484 100 (B1)--V 2.111728 3.567143 101 (A1)--V 2.167399 3.878090 102 (B1)--V 2.223966 3.708007 103 (A1)--V 2.362161 4.227842 104 (B2)--V 2.391485 4.086072 105 (A2)--V 2.420349 3.905754 106 (A1)--V 2.497033 4.322386 107 (A1)--V 2.527626 4.575924 108 (B2)--V 2.535858 4.483217 109 (B2)--V 2.601925 4.547010 110 (A1)--V 2.669771 4.619957 111 (B2)--V 2.875460 4.923462 112 (A1)--V 3.177672 5.197345 113 (A1)--V 3.856522 10.164655 114 (A1)--V 3.876893 10.157101 115 (B2)--V 3.916945 10.179208 116 (A1)--V 3.928507 10.079104 117 (B2)--V 4.113034 10.123557 118 (A1)--V 4.174004 10.126507 119 (A1)--V 4.478846 10.408603 Total kinetic energy from orbitals= 2.679465213655D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53964/Gau-3029.EIn" output file "/scratch/webmo-13362/53964/Gau-3029.EOu" message file "/scratch/webmo-13362/53964/Gau-3029.EMs" fchk file "/scratch/webmo-13362/53964/Gau-3029.EFC" mat. el file "/scratch/webmo-13362/53964/Gau-3029.EUF" Writing Wrt12E file "/scratch/webmo-13362/53964/Gau-3029.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 7140 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 1996-2016 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: C7H7(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.39256 2 C 1 s Val( 2s) 0.98554 -0.30097 3 C 1 s Ryd( 3s) 0.00057 1.03662 4 C 1 s Ryd( 4s) 0.00005 3.85172 5 C 1 px Val( 2p) 0.96360 -0.29778 6 C 1 px Ryd( 3p) 0.00040 0.43734 7 C 1 py Val( 2p) 1.17961 -0.23703 8 C 1 py Ryd( 3p) 0.00528 0.82268 9 C 1 pz Val( 2p) 1.10212 -0.20935 10 C 1 pz Ryd( 3p) 0.00451 0.62139 11 C 1 dxy Ryd( 3d) 0.00044 1.62840 12 C 1 dxz Ryd( 3d) 0.00040 1.71003 13 C 1 dyz Ryd( 3d) 0.00096 2.15118 14 C 1 dx2y2 Ryd( 3d) 0.00087 2.03119 15 C 1 dz2 Ryd( 3d) 0.00082 2.19575 16 C 2 s Cor( 1s) 2.00000 -10.42057 17 C 2 s Val( 2s) 1.00585 -0.32661 18 C 2 s Ryd( 3s) 0.00041 0.96301 19 C 2 s Ryd( 4s) 0.00006 3.91943 20 C 2 px Val( 2p) 0.76145 -0.30227 21 C 2 px Ryd( 3p) 0.00016 0.43202 22 C 2 py Val( 2p) 1.04561 -0.19806 23 C 2 py Ryd( 3p) 0.00312 0.52294 24 C 2 pz Val( 2p) 1.21999 -0.25570 25 C 2 pz Ryd( 3p) 0.00580 0.91806 26 C 2 dxy Ryd( 3d) 0.00058 1.72475 27 C 2 dxz Ryd( 3d) 0.00042 1.56954 28 C 2 dyz Ryd( 3d) 0.00086 2.14819 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.14701 30 C 2 dz2 Ryd( 3d) 0.00125 2.01044 31 C 3 s Cor( 1s) 2.00000 -10.39256 32 C 3 s Val( 2s) 0.98554 -0.30097 33 C 3 s Ryd( 3s) 0.00057 1.03662 34 C 3 s Ryd( 4s) 0.00005 3.85172 35 C 3 px Val( 2p) 0.96360 -0.29778 36 C 3 px Ryd( 3p) 0.00040 0.43734 37 C 3 py Val( 2p) 1.17961 -0.23703 38 C 3 py Ryd( 3p) 0.00528 0.82268 39 C 3 pz Val( 2p) 1.10212 -0.20935 40 C 3 pz Ryd( 3p) 0.00451 0.62139 41 C 3 dxy Ryd( 3d) 0.00044 1.62840 42 C 3 dxz Ryd( 3d) 0.00040 1.71003 43 C 3 dyz Ryd( 3d) 0.00096 2.15118 44 C 3 dx2y2 Ryd( 3d) 0.00087 2.03119 45 C 3 dz2 Ryd( 3d) 0.00082 2.19575 46 C 4 s Cor( 1s) 2.00000 -10.41541 47 C 4 s Val( 2s) 0.98499 -0.31093 48 C 4 s Ryd( 3s) 0.00054 0.99327 49 C 4 s Ryd( 4s) 0.00006 3.92123 50 C 4 px Val( 2p) 0.83283 -0.30547 51 C 4 px Ryd( 3p) 0.00043 0.42832 52 C 4 py Val( 2p) 1.14738 -0.23984 53 C 4 py Ryd( 3p) 0.00448 0.81851 54 C 4 pz Val( 2p) 1.10151 -0.21715 55 C 4 pz Ryd( 3p) 0.00400 0.64279 56 C 4 dxy Ryd( 3d) 0.00027 1.61192 57 C 4 dxz Ryd( 3d) 0.00064 1.69948 58 C 4 dyz Ryd( 3d) 0.00108 2.13945 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.02114 60 C 4 dz2 Ryd( 3d) 0.00076 2.21241 61 C 5 s Cor( 1s) 2.00000 -10.41967 62 C 5 s Val( 2s) 0.91518 -0.29632 63 C 5 s Ryd( 3s) 0.00045 0.86084 64 C 5 s Ryd( 4s) 0.00008 3.99921 65 C 5 px Val( 2p) 1.02596 -0.31907 66 C 5 px Ryd( 3p) 0.00021 0.48543 67 C 5 py Val( 2p) 1.10218 -0.24111 68 C 5 py Ryd( 3p) 0.00326 0.89009 69 C 5 pz Val( 2p) 1.11417 -0.24839 70 C 5 pz Ryd( 3p) 0.00519 0.90330 71 C 5 dxy Ryd( 3d) 0.00062 1.68697 72 C 5 dxz Ryd( 3d) 0.00038 1.71762 73 C 5 dyz Ryd( 3d) 0.00082 2.24450 74 C 5 dx2y2 Ryd( 3d) 0.00061 2.08951 75 C 5 dz2 Ryd( 3d) 0.00080 2.23612 76 C 6 s Cor( 1s) 2.00000 -10.41541 77 C 6 s Val( 2s) 0.98499 -0.31093 78 C 6 s Ryd( 3s) 0.00054 0.99327 79 C 6 s Ryd( 4s) 0.00006 3.92123 80 C 6 px Val( 2p) 0.83283 -0.30547 81 C 6 px Ryd( 3p) 0.00043 0.42832 82 C 6 py Val( 2p) 1.14738 -0.23984 83 C 6 py Ryd( 3p) 0.00448 0.81851 84 C 6 pz Val( 2p) 1.10151 -0.21715 85 C 6 pz Ryd( 3p) 0.00400 0.64279 86 C 6 dxy Ryd( 3d) 0.00027 1.61192 87 C 6 dxz Ryd( 3d) 0.00064 1.69948 88 C 6 dyz Ryd( 3d) 0.00108 2.13945 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.02114 90 C 6 dz2 Ryd( 3d) 0.00076 2.21241 91 H 7 s Val( 1s) 0.72167 -0.06855 92 H 7 s Ryd( 2s) 0.00073 0.41082 93 C 8 s Cor( 1s) 2.00000 -10.44682 94 C 8 s Val( 2s) 1.10202 -0.39394 95 C 8 s Ryd( 3s) 0.00029 1.26452 96 C 8 s Ryd( 4s) 0.00004 3.40881 97 C 8 px Val( 2p) 0.61105 -0.32878 98 C 8 px Ryd( 3p) 0.00042 0.36572 99 C 8 py Val( 2p) 1.24674 -0.28520 100 C 8 py Ryd( 3p) 0.00449 0.78316 101 C 8 pz Val( 2p) 1.09878 -0.22971 102 C 8 pz Ryd( 3p) 0.00162 0.34945 103 C 8 dxy Ryd( 3d) 0.00002 1.43977 104 C 8 dxz Ryd( 3d) 0.00070 1.66007 105 C 8 dyz Ryd( 3d) 0.00140 2.05221 106 C 8 dx2y2 Ryd( 3d) 0.00118 1.79920 107 C 8 dz2 Ryd( 3d) 0.00092 2.09833 108 H 9 s Val( 1s) 0.74058 -0.09649 109 H 9 s Ryd( 2s) 0.00054 0.43411 110 H 10 s Val( 1s) 0.74058 -0.09649 111 H 10 s Ryd( 2s) 0.00054 0.43411 112 H 11 s Val( 1s) 0.72167 -0.06855 113 H 11 s Ryd( 2s) 0.00073 0.41082 114 H 12 s Val( 1s) 0.70982 -0.04448 115 H 12 s Ryd( 2s) 0.00054 0.41609 116 H 13 s Val( 1s) 0.71586 -0.05652 117 H 13 s Ryd( 2s) 0.00054 0.41313 118 H 14 s Val( 1s) 0.70982 -0.04448 119 H 14 s Ryd( 2s) 0.00054 0.41609 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24518 2.00000 4.23087 0.01430 6.24518 C 2 -0.04624 2.00000 4.03290 0.01335 6.04624 C 3 -0.24518 2.00000 4.23087 0.01430 6.24518 C 4 -0.07984 2.00000 4.06671 0.01313 6.07984 C 5 -0.16991 2.00000 4.15749 0.01243 6.16991 C 6 -0.07984 2.00000 4.06671 0.01313 6.07984 H 7 0.27760 0.00000 0.72167 0.00073 0.72240 C 8 -0.06964 2.00000 4.05859 0.01105 6.06964 H 9 0.25887 0.00000 0.74058 0.00054 0.74113 H 10 0.25887 0.00000 0.74058 0.00054 0.74113 H 11 0.27760 0.00000 0.72167 0.00073 0.72240 H 12 0.28965 0.00000 0.70982 0.00054 0.71035 H 13 0.28360 0.00000 0.71586 0.00054 0.71640 H 14 0.28965 0.00000 0.70982 0.00054 0.71035 ==================================================================== * Total * 1.00000 13.99998 33.90415 0.09586 48.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 33.90415 ( 99.7181% of 34) Natural Minimal Basis 47.90414 ( 99.8003% of 48) Natural Rydberg Basis 0.09586 ( 0.1997% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.99)2p( 3.25)3p( 0.01) C 2 [core]2s( 1.01)2p( 3.03)3p( 0.01) C 3 [core]2s( 0.99)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.08)3p( 0.01) C 5 [core]2s( 0.92)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.08)3p( 0.01) H 7 1s( 0.72) C 8 [core]2s( 1.10)2p( 2.96)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.74) H 11 1s( 0.72) H 12 1s( 0.71) H 13 1s( 0.72) H 14 1s( 0.71) 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 44.72187 3.27813 7 14 0 3 3 4 2 2 1.64 46.08076 1.91924 7 16 0 1 1 4 3 2 1.60 46.65751 1.34249 7 17 0 0 0 3 4 2 1.46 46.65751 1.34249 7 17 0 0 0 3 5 2 1.60 46.65751 1.34249 7 17 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 32.65752 ( 96.052% of 34) ================== ============================= Total Lewis 46.65751 ( 97.203% of 48) ----------------------------------------------------- Valence non-Lewis 1.28411 ( 2.675% of 48) Rydberg non-Lewis 0.05838 ( 0.122% of 48) ================== ============================= Total non-Lewis 1.34249 ( 2.797% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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) C 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. (2.00000) 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. (2.00000) 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. (2.00000) 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) C 8 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 8. (1.98378) BD ( 1) C 1- C 2 ( 49.97%) 0.7069* C 1 s( 33.78%)p 1.96( 66.15%)d 0.00( 0.07%) 0.0000 0.5811 -0.0081 0.0005 0.0000 0.0000 -0.7026 0.0045 -0.4078 -0.0390 0.0000 0.0000 0.0157 -0.0207 -0.0037 ( 50.03%) 0.7073* C 2 s( 35.16%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 0.5929 -0.0075 0.0014 0.0000 0.0000 0.7064 0.0267 0.3840 -0.0244 0.0000 0.0000 0.0188 -0.0180 -0.0001 9. (1.98362) BD ( 1) C 1- C 6 ( 49.68%) 0.7048* C 1 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5949 -0.0111 0.0006 0.0000 0.0000 0.0260 0.0366 0.8019 0.0154 0.0000 0.0000 -0.0028 -0.0037 0.0265 ( 50.32%) 0.7094* C 6 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.07%) 0.0000 0.6041 -0.0124 0.0011 0.0000 0.0000 0.0128 0.0363 -0.7953 -0.0145 0.0000 0.0000 0.0033 -0.0033 0.0253 10. (1.64376) BD ( 2) C 1- C 6 ( 54.40%) 0.7376* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0190 0.0000 0.0000 0.0000 ( 45.60%) 0.6753* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0239 0.0000 0.0000 0.0000 11. (1.98153) BD ( 1) C 1- H 14 ( 64.56%) 0.8035* C 1 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) 0.0000 0.5543 0.0151 -0.0008 0.0000 0.0000 0.7095 -0.0137 -0.4337 0.0092 0.0000 0.0000 -0.0183 -0.0182 -0.0003 ( 35.44%) 0.5953* H 14 s(100.00%) 1.0000 0.0015 12. (1.98378) BD ( 1) C 2- C 3 ( 50.03%) 0.7073* C 2 s( 35.16%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 0.5929 -0.0075 0.0014 0.0000 0.0000 -0.7064 -0.0267 0.3840 -0.0244 0.0000 0.0000 -0.0188 -0.0180 -0.0001 ( 49.97%) 0.7069* C 3 s( 33.78%)p 1.96( 66.15%)d 0.00( 0.07%) 0.0000 0.5811 -0.0081 0.0005 0.0000 0.0000 0.7026 -0.0045 -0.4078 -0.0390 0.0000 0.0000 -0.0157 -0.0207 -0.0037 13. (1.98368) BD ( 1) C 2- H 13 ( 64.23%) 0.8014* C 2 s( 29.59%)p 2.38( 70.33%)d 0.00( 0.08%) 0.0000 0.5438 0.0121 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.8385 0.0151 0.0000 0.0000 0.0000 -0.0025 0.0277 ( 35.77%) 0.5981* H 13 s(100.00%) 1.0000 0.0015 14. (1.98362) BD ( 1) C 3- C 4 ( 49.68%) 0.7048* C 3 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5949 -0.0111 0.0006 0.0000 0.0000 -0.0260 -0.0366 0.8019 0.0154 0.0000 0.0000 0.0028 -0.0037 0.0265 ( 50.32%) 0.7094* C 4 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.07%) 0.0000 0.6041 -0.0124 0.0011 0.0000 0.0000 -0.0128 -0.0363 -0.7953 -0.0145 0.0000 0.0000 -0.0033 -0.0033 0.0253 15. (1.64376) BD ( 2) C 3- C 4 ( 54.40%) 0.7376* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0161 0.0190 0.0000 0.0000 0.0000 ( 45.60%) 0.6753* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0239 0.0000 0.0000 0.0000 16. (1.98153) BD ( 1) C 3- H 12 ( 64.56%) 0.8035* C 3 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) 0.0000 0.5543 0.0151 -0.0008 0.0000 0.0000 -0.7095 0.0137 -0.4337 0.0092 0.0000 0.0000 0.0183 -0.0182 -0.0003 ( 35.44%) 0.5953* H 12 s(100.00%) 1.0000 0.0015 17. (1.97751) BD ( 1) C 4- C 5 ( 48.01%) 0.6929* C 4 s( 33.09%)p 2.02( 66.84%)d 0.00( 0.07%) 0.0000 0.5753 -0.0036 0.0023 0.0000 0.0000 0.6976 -0.0079 0.4257 0.0221 0.0000 0.0000 0.0167 -0.0203 -0.0025 ( 51.99%) 0.7210* C 5 s( 32.71%)p 2.06( 67.24%)d 0.00( 0.05%) 0.0000 0.5719 0.0049 0.0007 0.0000 0.0000 -0.7070 -0.0032 -0.4152 0.0151 0.0000 0.0000 0.0143 -0.0169 -0.0002 18. (1.98265) BD ( 1) C 4- H 11 ( 63.95%) 0.7997* C 4 s( 30.30%)p 2.30( 69.63%)d 0.00( 0.07%) 0.0000 0.5503 0.0127 -0.0026 0.0000 0.0000 -0.7152 0.0056 0.4294 -0.0167 0.0000 0.0000 -0.0198 -0.0186 -0.0007 ( 36.05%) 0.6004* H 11 s(100.00%) 1.0000 0.0017 19. (1.97751) BD ( 1) C 5- C 6 ( 51.99%) 0.7210* C 5 s( 32.71%)p 2.06( 67.24%)d 0.00( 0.05%) 0.0000 0.5719 0.0049 0.0007 0.0000 0.0000 0.7070 0.0032 -0.4152 0.0151 0.0000 0.0000 -0.0143 -0.0169 -0.0002 ( 48.01%) 0.6929* C 6 s( 33.09%)p 2.02( 66.84%)d 0.00( 0.07%) 0.0000 0.5753 -0.0036 0.0023 0.0000 0.0000 -0.6976 0.0079 0.4257 0.0221 0.0000 0.0000 -0.0167 -0.0203 -0.0025 20. (1.98781) BD ( 1) C 5- C 8 ( 52.66%) 0.7257* C 5 s( 34.47%)p 1.90( 65.48%)d 0.00( 0.05%) 0.0000 0.5870 -0.0101 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8091 0.0145 0.0000 0.0000 0.0000 -0.0024 0.0231 ( 47.34%) 0.6880* C 8 s( 38.55%)p 1.59( 61.36%)d 0.00( 0.09%) 0.0000 0.6207 -0.0135 0.0012 0.0000 0.0000 0.0000 0.0000 -0.7831 -0.0171 0.0000 0.0000 0.0000 -0.0017 0.0303 21. (1.60294) BD ( 2) C 5- C 8 ( 63.21%) 0.7951* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 ( 36.79%) 0.6065* C 8 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0342 0.0000 0.0000 0.0000 22. (1.98265) BD ( 1) C 6- H 7 ( 63.95%) 0.7997* C 6 s( 30.30%)p 2.30( 69.63%)d 0.00( 0.07%) 0.0000 0.5503 0.0127 -0.0026 0.0000 0.0000 0.7152 -0.0056 0.4294 -0.0167 0.0000 0.0000 0.0198 -0.0186 -0.0007 ( 36.05%) 0.6004* H 7 s(100.00%) 1.0000 0.0017 23. (1.98869) BD ( 1) C 8- H 9 ( 62.91%) 0.7932* C 8 s( 30.68%)p 2.26( 69.22%)d 0.00( 0.09%) 0.0000 0.5539 0.0053 -0.0005 0.0000 0.0000 -0.7066 0.0172 0.4384 0.0217 0.0000 0.0000 -0.0216 -0.0215 -0.0032 ( 37.09%) 0.6090* H 9 s(100.00%) 1.0000 0.0013 24. (1.98869) BD ( 1) C 8- H 10 ( 62.91%) 0.7932* C 8 s( 30.68%)p 2.26( 69.22%)d 0.00( 0.09%) 0.0000 0.5539 0.0053 -0.0005 0.0000 0.0000 0.7066 -0.0172 0.4384 0.0217 0.0000 0.0000 0.0216 -0.0215 -0.0032 ( 37.09%) 0.6090* H 10 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 25. (0.76190) LV ( 1) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 0.0000 26. (0.01406) BD*( 1) C 1- C 2 ( 50.03%) 0.7073* C 1 s( 33.78%)p 1.96( 66.15%)d 0.00( 0.07%) 0.0000 -0.5811 0.0081 -0.0005 0.0000 0.0000 0.7026 -0.0045 0.4078 0.0390 0.0000 0.0000 -0.0157 0.0207 0.0037 ( 49.97%) -0.7069* C 2 s( 35.16%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 -0.5929 0.0075 -0.0014 0.0000 0.0000 -0.7064 -0.0267 -0.3840 0.0244 0.0000 0.0000 -0.0188 0.0180 0.0001 27. (0.01175) BD*( 1) C 1- C 6 ( 50.32%) 0.7094* C 1 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 -0.5949 0.0111 -0.0006 0.0000 0.0000 -0.0260 -0.0366 -0.8019 -0.0154 0.0000 0.0000 0.0028 0.0037 -0.0265 ( 49.68%) -0.7048* C 6 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.07%) 0.0000 -0.6041 0.0124 -0.0011 0.0000 0.0000 -0.0128 -0.0363 0.7953 0.0145 0.0000 0.0000 -0.0033 0.0033 -0.0253 28. (0.15373) BD*( 2) C 1- C 6 ( 45.60%) 0.6753* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0116 0.0000 0.0000 0.0000 0.0000 0.0161 -0.0190 0.0000 0.0000 0.0000 ( 54.40%) -0.7376* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0082 0.0000 0.0000 0.0000 0.0000 0.0112 0.0239 0.0000 0.0000 0.0000 29. (0.01172) BD*( 1) C 1- H 14 ( 35.44%) 0.5953* C 1 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) 0.0000 -0.5543 -0.0151 0.0008 0.0000 0.0000 -0.7095 0.0137 0.4337 -0.0092 0.0000 0.0000 0.0183 0.0182 0.0003 ( 64.56%) -0.8035* H 14 s(100.00%) -1.0000 -0.0015 30. (0.01406) BD*( 1) C 2- C 3 ( 49.97%) 0.7069* C 2 s( 35.16%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 0.5929 -0.0075 0.0014 0.0000 0.0000 -0.7064 -0.0267 0.3840 -0.0244 0.0000 0.0000 -0.0188 -0.0180 -0.0001 ( 50.03%) -0.7073* C 3 s( 33.78%)p 1.96( 66.15%)d 0.00( 0.07%) 0.0000 0.5811 -0.0081 0.0005 0.0000 0.0000 0.7026 -0.0045 -0.4078 -0.0390 0.0000 0.0000 -0.0157 -0.0207 -0.0037 31. (0.00967) BD*( 1) C 2- H 13 ( 35.77%) 0.5981* C 2 s( 29.59%)p 2.38( 70.33%)d 0.00( 0.08%) 0.0000 -0.5438 -0.0121 0.0023 0.0000 0.0000 0.0000 0.0000 0.8385 -0.0151 0.0000 0.0000 0.0000 0.0025 -0.0277 ( 64.23%) -0.8014* H 13 s(100.00%) -1.0000 -0.0015 32. (0.01175) BD*( 1) C 3- C 4 ( 50.32%) 0.7094* C 3 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 -0.5949 0.0111 -0.0006 0.0000 0.0000 0.0260 0.0366 -0.8019 -0.0154 0.0000 0.0000 -0.0028 0.0037 -0.0265 ( 49.68%) -0.7048* C 4 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.07%) 0.0000 -0.6041 0.0124 -0.0011 0.0000 0.0000 0.0128 0.0363 0.7953 0.0145 0.0000 0.0000 0.0033 0.0033 -0.0253 33. (0.15373) BD*( 2) C 3- C 4 ( 45.60%) 0.6753* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0116 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0190 0.0000 0.0000 0.0000 ( 54.40%) -0.7376* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0239 0.0000 0.0000 0.0000 34. (0.01172) BD*( 1) C 3- H 12 ( 35.44%) 0.5953* C 3 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) 0.0000 -0.5543 -0.0151 0.0008 0.0000 0.0000 0.7095 -0.0137 0.4337 -0.0092 0.0000 0.0000 -0.0183 0.0182 0.0003 ( 64.56%) -0.8035* H 12 s(100.00%) -1.0000 -0.0015 35. (0.02592) BD*( 1) C 4- C 5 ( 51.99%) 0.7210* C 4 s( 33.09%)p 2.02( 66.84%)d 0.00( 0.07%) 0.0000 0.5753 -0.0036 0.0023 0.0000 0.0000 0.6976 -0.0079 0.4257 0.0221 0.0000 0.0000 0.0167 -0.0203 -0.0025 ( 48.01%) -0.6929* C 5 s( 32.71%)p 2.06( 67.24%)d 0.00( 0.05%) 0.0000 0.5719 0.0049 0.0007 0.0000 0.0000 -0.7070 -0.0032 -0.4152 0.0151 0.0000 0.0000 0.0143 -0.0169 -0.0002 36. (0.01072) BD*( 1) C 4- H 11 ( 36.05%) 0.6004* C 4 s( 30.30%)p 2.30( 69.63%)d 0.00( 0.07%) 0.0000 -0.5503 -0.0127 0.0026 0.0000 0.0000 0.7152 -0.0056 -0.4294 0.0167 0.0000 0.0000 0.0198 0.0186 0.0007 ( 63.95%) -0.7997* H 11 s(100.00%) -1.0000 -0.0017 37. (0.02592) BD*( 1) C 5- C 6 ( 48.01%) 0.6929* C 5 s( 32.71%)p 2.06( 67.24%)d 0.00( 0.05%) 0.0000 -0.5719 -0.0049 -0.0007 0.0000 0.0000 -0.7070 -0.0032 0.4152 -0.0151 0.0000 0.0000 0.0143 0.0169 0.0002 ( 51.99%) -0.7210* C 6 s( 33.09%)p 2.02( 66.84%)d 0.00( 0.07%) 0.0000 -0.5753 0.0036 -0.0023 0.0000 0.0000 0.6976 -0.0079 -0.4257 -0.0221 0.0000 0.0000 0.0167 0.0203 0.0025 38. (0.01221) BD*( 1) C 5- C 8 ( 47.34%) 0.6880* C 5 s( 34.47%)p 1.90( 65.48%)d 0.00( 0.05%) 0.0000 -0.5870 0.0101 0.0013 0.0000 0.0000 0.0000 0.0000 -0.8091 -0.0145 0.0000 0.0000 0.0000 0.0024 -0.0231 ( 52.66%) -0.7257* C 8 s( 38.55%)p 1.59( 61.36%)d 0.00( 0.09%) 0.0000 -0.6207 0.0135 -0.0012 0.0000 0.0000 0.0000 0.0000 0.7831 0.0171 0.0000 0.0000 0.0000 0.0017 -0.0303 39. (0.03513) BD*( 2) C 5- C 8 ( 36.79%) 0.6065* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0000 ( 63.21%) -0.7951* C 8 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.0000 0.0000 0.0000 40. (0.01072) BD*( 1) C 6- H 7 ( 36.05%) 0.6004* C 6 s( 30.30%)p 2.30( 69.63%)d 0.00( 0.07%) 0.0000 -0.5503 -0.0127 0.0026 0.0000 0.0000 -0.7152 0.0056 -0.4294 0.0167 0.0000 0.0000 -0.0198 0.0186 0.0007 ( 63.95%) -0.7997* H 7 s(100.00%) -1.0000 -0.0017 41. (0.00469) BD*( 1) C 8- H 9 ( 37.09%) 0.6090* C 8 s( 30.68%)p 2.26( 69.22%)d 0.00( 0.09%) 0.0000 -0.5539 -0.0053 0.0005 0.0000 0.0000 0.7066 -0.0172 -0.4384 -0.0217 0.0000 0.0000 0.0216 0.0215 0.0032 ( 62.91%) -0.7932* H 9 s(100.00%) -1.0000 -0.0013 42. (0.00469) BD*( 1) C 8- H 10 ( 37.09%) 0.6090* C 8 s( 30.68%)p 2.26( 69.22%)d 0.00( 0.09%) 0.0000 -0.5539 -0.0053 0.0005 0.0000 0.0000 -0.7066 0.0172 -0.4384 -0.0217 0.0000 0.0000 -0.0216 0.0215 0.0032 ( 62.91%) -0.7932* H 10 s(100.00%) -1.0000 -0.0013 43. (0.00474) RY ( 1) C 1 s( 0.05%)p99.99( 92.48%)d99.99( 7.47%) 0.0000 0.0169 0.0107 -0.0120 0.0000 0.0000 -0.0316 -0.8433 0.0202 0.4607 0.0000 0.0000 -0.2435 -0.0784 -0.0963 44. (0.00229) RY ( 2) C 1 s( 0.03%)p99.99( 98.76%)d42.28( 1.21%) 0.0000 -0.0007 -0.0076 0.0151 0.0000 0.0000 -0.0227 0.4766 -0.0346 0.8710 0.0000 0.0000 0.0466 -0.0510 -0.0858 45. (0.00031) RY ( 3) C 1 s( 0.00%)p 1.00( 35.03%)d 1.85( 64.97%) 0.0000 0.0000 0.0000 0.0000 0.0069 0.5918 0.0000 0.0000 0.0000 0.0000 -0.6135 -0.5227 0.0000 0.0000 0.0000 46. (0.00024) RY ( 4) C 1 s( 0.00%)p 1.00( 55.46%)d 0.80( 44.54%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.7447 0.0000 0.0000 0.0000 0.0000 0.1680 0.6459 0.0000 0.0000 0.0000 47. (0.00014) RY ( 5) C 1 s( 35.28%)p 0.02( 0.88%)d 1.81( 63.84%) 0.0000 0.0025 0.5621 0.1919 0.0000 0.0000 0.0035 -0.0206 0.0294 -0.0866 0.0000 0.0000 0.2958 -0.3441 -0.6577 48. (0.00008) RY ( 6) C 1 s( 64.42%)p 0.01( 0.56%)d 0.54( 35.03%) 49. (0.00004) RY ( 7) C 1 s( 92.25%)p 0.00( 0.31%)d 0.08( 7.44%) 50. (0.00000) RY ( 8) C 1 s( 6.28%)p 1.09( 6.86%)d13.83( 86.86%) 51. (0.00000) RY ( 9) C 1 s( 1.77%)p 0.17( 0.29%)d55.48( 97.94%) 52. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.43%) 53. (0.00500) RY ( 1) C 2 s( 0.30%)p99.99( 92.07%)d25.83( 7.64%) 0.0000 -0.0185 0.0476 0.0186 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.9588 0.0000 0.0000 0.0000 -0.1092 -0.2539 54. (0.00180) RY ( 2) C 2 s( 0.00%)p 1.00( 98.01%)d 0.02( 1.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0337 0.9894 0.0000 0.0000 0.0000 0.0000 -0.1410 0.0000 0.0000 55. (0.00058) RY ( 3) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 56. (0.00014) RY ( 4) C 2 s( 0.00%)p 1.00( 2.06%)d47.57( 97.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 0.1400 0.0000 0.0000 0.0000 0.0000 0.9897 0.0000 0.0000 57. (0.00013) RY ( 5) C 2 s( 92.69%)p 0.00( 0.03%)d 0.08( 7.27%) 0.0000 0.0054 0.8077 0.5239 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0084 0.0000 0.0000 0.0000 0.2444 0.1139 58. (0.00013) RY ( 6) C 2 s( 0.00%)p 1.00( 83.99%)d 0.19( 16.01%) 0.0000 0.0000 0.0000 0.0000 -0.0016 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.4002 0.0000 0.0000 0.0000 59. (0.00002) RY ( 7) C 2 s( 80.69%)p 0.02( 1.73%)d 0.22( 17.58%) 60. (0.00000) RY ( 8) C 2 s( 21.99%)p 0.27( 5.97%)d 3.28( 72.04%) 61. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 16.07%)d 5.22( 83.93%) 62. (0.00000) RY (10) C 2 s( 4.42%)p 0.06( 0.25%)d21.59( 95.34%) 63. (0.00474) RY ( 1) C 3 s( 0.05%)p99.99( 92.48%)d99.99( 7.47%) 0.0000 0.0169 0.0107 -0.0120 0.0000 0.0000 0.0316 0.8433 0.0202 0.4607 0.0000 0.0000 0.2435 -0.0784 -0.0963 64. (0.00229) RY ( 2) C 3 s( 0.03%)p99.99( 98.76%)d42.28( 1.21%) 0.0000 -0.0007 -0.0076 0.0151 0.0000 0.0000 0.0227 -0.4766 -0.0346 0.8710 0.0000 0.0000 -0.0466 -0.0510 -0.0858 65. (0.00031) RY ( 3) C 3 s( 0.00%)p 1.00( 35.03%)d 1.85( 64.97%) 0.0000 0.0000 0.0000 0.0000 0.0069 0.5918 0.0000 0.0000 0.0000 0.0000 0.6135 -0.5227 0.0000 0.0000 0.0000 66. (0.00024) RY ( 4) C 3 s( 0.00%)p 1.00( 55.46%)d 0.80( 44.54%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.7447 0.0000 0.0000 0.0000 0.0000 -0.1680 0.6459 0.0000 0.0000 0.0000 67. (0.00014) RY ( 5) C 3 s( 35.28%)p 0.02( 0.88%)d 1.81( 63.84%) 0.0000 0.0025 0.5621 0.1919 0.0000 0.0000 -0.0035 0.0206 0.0294 -0.0866 0.0000 0.0000 -0.2958 -0.3441 -0.6577 68. (0.00008) RY ( 6) C 3 s( 64.42%)p 0.01( 0.56%)d 0.54( 35.03%) 69. (0.00004) RY ( 7) C 3 s( 92.25%)p 0.00( 0.31%)d 0.08( 7.44%) 70. (0.00000) RY ( 8) C 3 s( 6.28%)p 1.09( 6.86%)d13.83( 86.86%) 71. (0.00000) RY ( 9) C 3 s( 1.77%)p 0.17( 0.29%)d55.48( 97.94%) 72. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.43%) 73. (0.00457) RY ( 1) C 4 s( 0.51%)p99.99( 91.67%)d15.44( 7.82%) 0.0000 0.0120 0.0696 0.0087 0.0000 0.0000 0.0310 0.7037 -0.0151 -0.6483 0.0000 0.0000 -0.2412 -0.0854 -0.1128 74. (0.00218) RY ( 2) C 4 s( 2.15%)p43.69( 94.01%)d 1.79( 3.84%) 0.0000 -0.0176 0.1335 0.0582 0.0000 0.0000 0.0112 -0.6490 0.0230 -0.7199 0.0000 0.0000 0.1510 -0.0403 -0.1183 75. (0.00075) RY ( 3) C 4 s( 0.00%)p 1.00( 39.22%)d 1.55( 60.78%) 0.0000 0.0000 0.0000 0.0000 0.0167 0.6260 0.0000 0.0000 0.0000 0.0000 0.3980 0.6703 0.0000 0.0000 0.0000 76. (0.00023) RY ( 4) C 4 s( 0.00%)p 1.00( 48.75%)d 1.05( 51.25%) 0.0000 0.0000 0.0000 0.0000 0.0123 -0.6981 0.0000 0.0000 0.0000 0.0000 -0.0970 0.7093 0.0000 0.0000 0.0000 77. (0.00014) RY ( 5) C 4 s( 84.84%)p 0.05( 4.32%)d 0.13( 10.84%) 0.0000 0.0091 0.8653 0.3155 0.0000 0.0000 -0.0008 0.0990 -0.0231 0.1813 0.0000 0.0000 0.1955 -0.0205 -0.2642 78. (0.00008) RY ( 6) C 4 s( 21.84%)p 0.09( 1.98%)d 3.49( 76.18%) 79. (0.00001) RY ( 7) C 4 s( 84.42%)p 0.02( 1.34%)d 0.17( 14.25%) 80. (0.00000) RY ( 8) C 4 s( 4.18%)p 1.62( 6.75%)d21.31( 89.07%) 81. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 12.09%)d 7.27( 87.91%) 82. (0.00000) RY (10) C 4 s( 2.16%)p 0.02( 0.05%)d45.20( 97.79%) 83. (0.00494) RY ( 1) C 5 s( 2.08%)p44.47( 92.63%)d 2.54( 5.28%) 0.0000 -0.0242 0.1422 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0077 0.9624 0.0000 0.0000 0.0000 -0.1052 -0.2043 84. (0.00356) RY ( 2) C 5 s( 0.00%)p 1.00( 90.19%)d 0.11( 9.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9497 0.0000 0.0000 0.0000 0.0000 0.3132 0.0000 0.0000 85. (0.00062) RY ( 3) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 86. (0.00037) RY ( 4) C 5 s( 0.00%)p 1.00( 35.11%)d 1.85( 64.89%) 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.5923 0.0000 0.0000 0.0000 0.0000 0.0000 0.8055 0.0000 0.0000 0.0000 87. (0.00021) RY ( 5) C 5 s( 96.44%)p 0.02( 2.03%)d 0.02( 1.53%) 0.0000 0.0069 0.9766 -0.1030 0.0000 0.0000 0.0000 0.0000 0.0112 -0.1419 0.0000 0.0000 0.0000 0.1147 -0.0465 88. (0.00017) RY ( 6) C 5 s( 38.70%)p 0.09( 3.51%)d 1.49( 57.79%) 0.0000 0.0062 0.0485 0.6202 0.0000 0.0000 0.0000 0.0000 0.0185 -0.1865 0.0000 0.0000 0.0000 -0.3602 -0.6694 89. (0.00011) RY ( 7) C 5 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 -0.3132 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 90. (0.00001) RY ( 8) C 5 s( 61.27%)p 0.03( 1.79%)d 0.60( 36.94%) 91. (0.00000) RY ( 9) C 5 s( 1.61%)p 0.02( 0.04%)d61.03( 98.35%) 92. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 64.91%)d 0.54( 35.09%) 93. (0.00457) RY ( 1) C 6 s( 0.51%)p99.99( 91.67%)d15.44( 7.82%) 0.0000 0.0120 0.0696 0.0087 0.0000 0.0000 -0.0310 -0.7037 -0.0151 -0.6483 0.0000 0.0000 0.2412 -0.0854 -0.1128 94. (0.00218) RY ( 2) C 6 s( 2.15%)p43.69( 94.01%)d 1.79( 3.84%) 0.0000 -0.0176 0.1335 0.0582 0.0000 0.0000 -0.0112 0.6490 0.0230 -0.7199 0.0000 0.0000 -0.1510 -0.0403 -0.1183 95. (0.00075) RY ( 3) C 6 s( 0.00%)p 1.00( 39.22%)d 1.55( 60.78%) 0.0000 0.0000 0.0000 0.0000 0.0167 0.6260 0.0000 0.0000 0.0000 0.0000 -0.3980 0.6703 0.0000 0.0000 0.0000 96. (0.00023) RY ( 4) C 6 s( 0.00%)p 1.00( 48.75%)d 1.05( 51.25%) 0.0000 0.0000 0.0000 0.0000 0.0123 -0.6981 0.0000 0.0000 0.0000 0.0000 0.0970 0.7093 0.0000 0.0000 0.0000 97. (0.00014) RY ( 5) C 6 s( 84.84%)p 0.05( 4.32%)d 0.13( 10.84%) 0.0000 0.0091 0.8653 0.3155 0.0000 0.0000 0.0008 -0.0990 -0.0231 0.1813 0.0000 0.0000 -0.1955 -0.0205 -0.2642 98. (0.00008) RY ( 6) C 6 s( 21.84%)p 0.09( 1.98%)d 3.49( 76.18%) 99. (0.00001) RY ( 7) C 6 s( 84.42%)p 0.02( 1.34%)d 0.17( 14.25%) 100. (0.00000) RY ( 8) C 6 s( 4.18%)p 1.62( 6.75%)d21.31( 89.07%) 101. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 12.09%)d 7.27( 87.91%) 102. (0.00000) RY (10) C 6 s( 2.16%)p 0.02( 0.05%)d45.20( 97.79%) 103. (0.00073) RY ( 1) H 7 s(100.00%) -0.0017 1.0000 104. (0.00420) RY ( 1) C 8 s( 0.00%)p 1.00( 93.05%)d 0.07( 6.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 0.9641 0.0000 0.0000 0.0000 0.0000 -0.2636 0.0000 0.0000 105. (0.00028) RY ( 2) C 8 s( 0.00%)p 1.00( 96.98%)d 0.03( 3.02%) 0.0000 0.0000 0.0000 0.0000 0.0058 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1737 0.0000 0.0000 0.0000 106. (0.00020) RY ( 3) C 8 s( 19.48%)p 4.08( 79.43%)d 0.06( 1.08%) 0.0000 -0.0085 0.4334 0.0833 0.0000 0.0000 0.0000 0.0000 -0.0334 0.8906 0.0000 0.0000 0.0000 0.1037 0.0100 107. (0.00007) RY ( 4) C 8 s( 57.08%)p 0.12( 6.78%)d 0.63( 36.14%) 108. (0.00002) RY ( 5) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 109. (0.00001) RY ( 6) C 8 s( 77.86%)p 0.17( 13.32%)d 0.11( 8.82%) 110. (0.00000) RY ( 7) C 8 s( 0.00%)p 1.00( 7.04%)d13.20( 92.96%) 111. (0.00000) RY ( 8) C 8 s( 37.87%)p 0.01( 0.33%)d 1.63( 61.80%) 112. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 3.13%)d30.91( 96.87%) 113. (0.00000) RY (10) C 8 s( 7.79%)p 0.03( 0.24%)d11.81( 91.97%) 114. (0.00055) RY ( 1) H 9 s(100.00%) -0.0013 1.0000 115. (0.00055) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 116. (0.00073) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 117. (0.00054) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 118. (0.00055) RY ( 1) H 13 s(100.00%) -0.0015 1.0000 119. (0.00054) RY ( 1) H 14 s(100.00%) -0.0015 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 =============================================================================== 8. BD ( 1) C 1- C 2 118.9 270.0 120.1 270.0 1.3 -- -- -- 9. BD ( 1) C 1- C 6 0.4 90.0 1.9 90.0 1.5 178.9 90.0 1.6 10. BD ( 2) C 1- C 6 0.4 90.0 89.3 180.5 89.3 90.9 180.3 89.1 12. BD ( 1) C 2- C 3 61.1 270.0 -- -- -- 120.1 90.0 1.3 14. BD ( 1) C 3- C 4 0.4 270.0 1.9 270.0 1.5 178.9 270.0 1.6 15. BD ( 2) C 3- C 4 0.4 270.0 89.3 179.5 89.3 90.9 0.3 89.1 17. BD ( 1) C 4- C 5 59.7 90.0 -- -- -- 119.3 270.0 1.1 19. BD ( 1) C 5- C 6 120.3 90.0 119.3 90.0 1.1 -- -- -- 21. BD ( 2) C 5- C 8 0.0 0.0 89.5 180.0 89.5 91.2 180.0 88.8 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 8. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 1.31 1.19 0.035 8. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 14 0.94 1.10 0.029 8. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 0.90 1.14 0.029 8. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 13 0.70 1.09 0.025 8. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 12 1.59 1.10 0.037 8. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 2.11 1.08 0.043 8. BD ( 1) C 1- C 2 63. RY ( 1) C 3 0.96 1.86 0.038 8. BD ( 1) C 1- C 2 64. RY ( 2) C 3 0.91 1.33 0.031 8. BD ( 1) C 1- C 2 93. RY ( 1) C 6 0.73 1.84 0.033 8. BD ( 1) C 1- C 2 94. RY ( 2) C 6 1.23 1.42 0.037 9. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 1.31 1.15 0.035 9. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 14 1.27 1.11 0.034 9. BD ( 1) C 1- C 6 31. BD*( 1) C 2- H 13 1.44 1.10 0.036 9. BD ( 1) C 1- C 6 37. BD*( 1) C 5- C 6 1.19 1.10 0.032 9. BD ( 1) C 1- C 6 38. BD*( 1) C 5- C 8 2.19 1.18 0.045 9. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 1.18 1.09 0.032 9. BD ( 1) C 1- C 6 53. RY ( 1) C 2 1.21 1.87 0.043 9. BD ( 1) C 1- C 6 54. RY ( 2) C 2 0.72 1.37 0.028 9. BD ( 1) C 1- C 6 83. RY ( 1) C 5 1.54 1.83 0.047 9. BD ( 1) C 1- C 6 84. RY ( 2) C 5 0.67 1.88 0.032 10. BD ( 2) C 1- C 6 25. LV ( 1) C 2 78.52 0.15 0.096 10. BD ( 2) C 1- C 6 28. BD*( 2) C 1- C 6 1.14 0.29 0.016 10. BD ( 2) C 1- C 6 39. BD*( 2) C 5- C 8 12.52 0.27 0.052 10. BD ( 2) C 1- C 6 45. RY ( 3) C 1 0.68 1.70 0.030 10. BD ( 2) C 1- C 6 55. RY ( 3) C 2 0.58 2.17 0.032 10. BD ( 2) C 1- C 6 58. RY ( 6) C 2 1.33 1.02 0.033 10. BD ( 2) C 1- C 6 86. RY ( 4) C 5 0.53 1.73 0.027 11. BD ( 1) C 1- H 14 27. BD*( 1) C 1- C 6 0.72 1.08 0.025 11. BD ( 1) C 1- H 14 30. BD*( 1) C 2- C 3 3.09 1.02 0.050 11. BD ( 1) C 1- H 14 37. BD*( 1) C 5- C 6 3.53 0.97 0.052 11. BD ( 1) C 1- H 14 53. RY ( 1) C 2 0.80 1.74 0.033 11. BD ( 1) C 1- H 14 93. RY ( 1) C 6 0.68 1.72 0.030 12. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 0.90 1.14 0.029 12. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 14 1.59 1.10 0.037 12. BD ( 1) C 2- C 3 31. BD*( 1) C 2- H 13 0.70 1.09 0.025 12. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 1.31 1.19 0.035 12. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 12 0.94 1.10 0.029 12. BD ( 1) C 2- C 3 36. BD*( 1) C 4- H 11 2.11 1.08 0.043 12. BD ( 1) C 2- C 3 43. RY ( 1) C 1 0.96 1.86 0.038 12. BD ( 1) C 2- C 3 44. RY ( 2) C 1 0.91 1.33 0.031 12. BD ( 1) C 2- C 3 73. RY ( 1) C 4 0.73 1.84 0.033 12. BD ( 1) C 2- C 3 74. RY ( 2) C 4 1.23 1.42 0.037 13. BD ( 1) C 2- H 13 27. BD*( 1) C 1- C 6 3.20 1.09 0.053 13. BD ( 1) C 2- H 13 32. BD*( 1) C 3- C 4 3.20 1.09 0.053 13. BD ( 1) C 2- H 13 43. RY ( 1) C 1 0.72 1.75 0.032 13. BD ( 1) C 2- H 13 63. RY ( 1) C 3 0.72 1.75 0.032 14. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 1.31 1.15 0.035 14. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 13 1.44 1.10 0.036 14. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 12 1.27 1.11 0.034 14. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.19 1.10 0.032 14. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 11 1.18 1.09 0.032 14. BD ( 1) C 3- C 4 38. BD*( 1) C 5- C 8 2.19 1.18 0.045 14. BD ( 1) C 3- C 4 53. RY ( 1) C 2 1.21 1.87 0.043 14. BD ( 1) C 3- C 4 54. RY ( 2) C 2 0.72 1.37 0.028 14. BD ( 1) C 3- C 4 83. RY ( 1) C 5 1.54 1.83 0.047 14. BD ( 1) C 3- C 4 84. RY ( 2) C 5 0.67 1.88 0.032 15. BD ( 2) C 3- C 4 25. LV ( 1) C 2 78.52 0.15 0.096 15. BD ( 2) C 3- C 4 33. BD*( 2) C 3- C 4 1.14 0.29 0.016 15. BD ( 2) C 3- C 4 39. BD*( 2) C 5- C 8 12.52 0.27 0.052 15. BD ( 2) C 3- C 4 55. RY ( 3) C 2 0.58 2.17 0.032 15. BD ( 2) C 3- C 4 58. RY ( 6) C 2 1.33 1.02 0.033 15. BD ( 2) C 3- C 4 65. RY ( 3) C 3 0.68 1.70 0.030 15. BD ( 2) C 3- C 4 86. RY ( 4) C 5 0.53 1.73 0.027 16. BD ( 1) C 3- H 12 26. BD*( 1) C 1- C 2 3.09 1.02 0.050 16. BD ( 1) C 3- H 12 32. BD*( 1) C 3- C 4 0.72 1.08 0.025 16. BD ( 1) C 3- H 12 35. BD*( 1) C 4- C 5 3.53 0.97 0.052 16. BD ( 1) C 3- H 12 53. RY ( 1) C 2 0.80 1.74 0.033 16. BD ( 1) C 3- H 12 73. RY ( 1) C 4 0.68 1.72 0.030 17. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 1.13 1.19 0.033 17. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 12 2.04 1.09 0.042 17. BD ( 1) C 4- C 5 36. BD*( 1) C 4- H 11 0.53 1.07 0.021 17. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 1.47 1.08 0.036 17. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 8 1.86 1.16 0.041 17. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 1.28 1.07 0.033 17. BD ( 1) C 4- C 5 42. BD*( 1) C 8- H 10 1.31 1.05 0.033 17. BD ( 1) C 4- C 5 63. RY ( 1) C 3 1.25 1.85 0.043 17. BD ( 1) C 4- C 5 64. RY ( 2) C 3 0.86 1.32 0.030 17. BD ( 1) C 4- C 5 93. RY ( 1) C 6 0.72 1.84 0.033 17. BD ( 1) C 4- C 5 104. RY ( 1) C 8 1.33 1.72 0.043 18. BD ( 1) C 4- H 11 30. BD*( 1) C 2- C 3 3.33 1.04 0.053 18. BD ( 1) C 4- H 11 32. BD*( 1) C 3- C 4 0.69 1.09 0.024 18. BD ( 1) C 4- H 11 37. BD*( 1) C 5- C 6 3.61 0.99 0.053 18. BD ( 1) C 4- H 11 63. RY ( 1) C 3 0.91 1.76 0.036 18. BD ( 1) C 4- H 11 83. RY ( 1) C 5 0.80 1.72 0.033 19. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 1.13 1.19 0.033 19. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 14 2.04 1.09 0.042 19. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 1.47 1.08 0.036 19. BD ( 1) C 5- C 6 36. BD*( 1) C 4- H 11 1.28 1.07 0.033 19. BD ( 1) C 5- C 6 38. BD*( 1) C 5- C 8 1.86 1.16 0.041 19. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 0.53 1.07 0.021 19. BD ( 1) C 5- C 6 41. BD*( 1) C 8- H 9 1.31 1.05 0.033 19. BD ( 1) C 5- C 6 43. RY ( 1) C 1 1.25 1.85 0.043 19. BD ( 1) C 5- C 6 44. RY ( 2) C 1 0.86 1.32 0.030 19. BD ( 1) C 5- C 6 73. RY ( 1) C 4 0.72 1.84 0.033 19. BD ( 1) C 5- C 6 104. RY ( 1) C 8 1.33 1.72 0.043 20. BD ( 1) C 5- C 8 27. BD*( 1) C 1- C 6 1.10 1.24 0.033 20. BD ( 1) C 5- C 8 32. BD*( 1) C 3- C 4 1.10 1.24 0.033 20. BD ( 1) C 5- C 8 35. BD*( 1) C 4- C 5 2.05 1.14 0.043 20. BD ( 1) C 5- C 8 37. BD*( 1) C 5- C 6 2.05 1.14 0.043 20. BD ( 1) C 5- C 8 73. RY ( 1) C 4 1.18 1.89 0.042 20. BD ( 1) C 5- C 8 93. RY ( 1) C 6 1.18 1.89 0.042 21. BD ( 2) C 5- C 8 28. BD*( 2) C 1- C 6 22.85 0.31 0.075 21. BD ( 2) C 5- C 8 33. BD*( 2) C 3- C 4 22.85 0.31 0.075 21. BD ( 2) C 5- C 8 39. BD*( 2) C 5- C 8 8.22 0.29 0.043 21. BD ( 2) C 5- C 8 75. RY ( 3) C 4 1.47 1.68 0.044 21. BD ( 2) C 5- C 8 86. RY ( 4) C 5 0.59 1.75 0.029 21. BD ( 2) C 5- C 8 95. RY ( 3) C 6 1.47 1.68 0.044 22. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 3.33 1.04 0.053 22. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.69 1.09 0.024 22. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 3.61 0.99 0.053 22. BD ( 1) C 6- H 7 43. RY ( 1) C 1 0.91 1.76 0.036 22. BD ( 1) C 6- H 7 83. RY ( 1) C 5 0.80 1.72 0.033 23. BD ( 1) C 8- H 9 35. BD*( 1) C 4- C 5 0.52 1.01 0.020 23. BD ( 1) C 8- H 9 37. BD*( 1) C 5- C 6 4.89 1.01 0.063 23. BD ( 1) C 8- H 9 84. RY ( 2) C 5 1.26 1.79 0.042 24. BD ( 1) C 8- H 10 35. BD*( 1) C 4- C 5 4.89 1.01 0.063 24. BD ( 1) C 8- H 10 37. BD*( 1) C 5- C 6 0.52 1.01 0.020 24. BD ( 1) C 8- H 10 84. RY ( 2) C 5 1.26 1.79 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.39256 2. CR ( 1) C 2 2.00000 -10.42057 3. CR ( 1) C 3 2.00000 -10.39256 4. CR ( 1) C 4 2.00000 -10.41541 5. CR ( 1) C 5 2.00000 -10.41967 6. CR ( 1) C 6 2.00000 -10.41541 7. CR ( 1) C 8 2.00000 -10.44682 8. BD ( 1) C 1- C 2 1.98378 -0.78833 40(v),34(v),27(g),94(v) 63(v),29(g),64(v),30(g) 93(v),31(g) 9. BD ( 1) C 1- C 6 1.98362 -0.80109 38(v),83(v),31(v),26(g) 29(g),53(v),37(g),40(g) 54(v),84(v) 10. BD ( 2) C 1- C 6 1.64376 -0.44823 25(v),39(v),58(v),28(g) 45(g),55(v),86(v) 11. BD ( 1) C 1- H 14 1.98153 -0.67023 37(v),30(v),53(v),27(g) 93(v) 12. BD ( 1) C 2- C 3 1.98378 -0.78833 36(v),29(v),32(g),74(v) 43(v),34(g),44(v),26(g) 73(v),31(g) 13. BD ( 1) C 2- H 13 1.98368 -0.68117 27(v),32(v),43(v),63(v) 14. BD ( 1) C 3- C 4 1.98362 -0.80109 38(v),83(v),31(v),30(g) 34(g),53(v),35(g),36(g) 54(v),84(v) 15. BD ( 2) C 3- C 4 1.64376 -0.44823 25(v),39(v),58(v),33(g) 65(g),55(v),86(v) 16. BD ( 1) C 3- H 12 1.98153 -0.67023 35(v),26(v),53(v),32(g) 73(v) 17. BD ( 1) C 4- C 5 1.97751 -0.78300 34(v),38(g),37(g),104(v) 42(v),40(v),63(v),32(g) 64(v),93(v),36(g) 18. BD ( 1) C 4- H 11 1.98265 -0.68645 37(v),30(v),63(v),83(v) 32(g) 19. BD ( 1) C 5- C 6 1.97751 -0.78300 29(v),38(g),35(g),104(v) 41(v),36(v),43(v),27(g) 44(v),73(v),40(g) 20. BD ( 1) C 5- C 8 1.98781 -0.83566 35(g),37(g),73(v),93(v) 27(v),32(v) 21. BD ( 2) C 5- C 8 1.60294 -0.46667 28(v),33(v),39(g),75(v) 95(v),86(g) 22. BD ( 1) C 6- H 7 1.98265 -0.68645 35(v),26(v),43(v),83(v) 27(g) 23. BD ( 1) C 8- H 9 1.98869 -0.71033 37(v),84(v),35(v) 24. BD ( 1) C 8- H 10 1.98869 -0.71033 35(v),84(v),37(v) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 2 0.76190 -0.30213 26. BD*( 1) C 1- C 2 0.01406 0.35345 27. BD*( 1) C 1- C 6 0.01175 0.40478 28. BD*( 2) C 1- C 6 0.15373 -0.15477 29. BD*( 1) C 1- H 14 0.01172 0.30851 30. BD*( 1) C 2- C 3 0.01406 0.35345 31. BD*( 1) C 2- H 13 0.00967 0.29980 32. BD*( 1) C 3- C 4 0.01175 0.40478 33. BD*( 2) C 3- C 4 0.15373 -0.15477 34. BD*( 1) C 3- H 12 0.01172 0.30851 35. BD*( 1) C 4- C 5 0.02592 0.30154 36. BD*( 1) C 4- H 11 0.01072 0.28863 37. BD*( 1) C 5- C 6 0.02592 0.30154 38. BD*( 1) C 5- C 8 0.01221 0.38017 39. BD*( 2) C 5- C 8 0.03513 -0.18100 40. BD*( 1) C 6- H 7 0.01072 0.28863 41. BD*( 1) C 8- H 9 0.00469 0.27051 42. BD*( 1) C 8- H 10 0.00469 0.27051 43. RY ( 1) C 1 0.00474 1.06935 44. RY ( 2) C 1 0.00229 0.53747 45. RY ( 3) C 1 0.00031 1.25474 46. RY ( 4) C 1 0.00024 0.99935 47. RY ( 5) C 1 0.00014 1.70195 48. RY ( 6) C 1 0.00008 1.71592 49. RY ( 7) C 1 0.00004 3.49037 50. RY ( 8) C 1 0.00000 2.05166 51. RY ( 9) C 1 0.00000 2.12526 52. RY (10) C 1 0.00000 1.52204 53. RY ( 1) C 2 0.00500 1.07190 54. RY ( 2) C 2 0.00180 0.56410 55. RY ( 3) C 2 0.00058 1.72475 56. RY ( 4) C 2 0.00014 2.09498 57. RY ( 5) C 2 0.00013 1.34441 58. RY ( 6) C 2 0.00013 0.57381 59. RY ( 7) C 2 0.00002 3.06627 60. RY ( 8) C 2 0.00000 2.36154 61. RY ( 9) C 2 0.00000 1.42762 62. RY (10) C 2 0.00000 2.10932 63. RY ( 1) C 3 0.00474 1.06935 64. RY ( 2) C 3 0.00229 0.53747 65. RY ( 3) C 3 0.00031 1.25474 66. RY ( 4) C 3 0.00024 0.99935 67. RY ( 5) C 3 0.00014 1.70195 68. RY ( 6) C 3 0.00008 1.71592 69. RY ( 7) C 3 0.00004 3.49037 70. RY ( 8) C 3 0.00000 2.05166 71. RY ( 9) C 3 0.00000 2.12526 72. RY (10) C 3 0.00000 1.52204 73. RY ( 1) C 4 0.00457 1.05252 74. RY ( 2) C 4 0.00218 0.63041 75. RY ( 3) C 4 0.00075 1.21423 76. RY ( 4) C 4 0.00023 1.03581 77. RY ( 5) C 4 0.00014 1.04744 78. RY ( 6) C 4 0.00008 2.34099 79. RY ( 7) C 4 0.00001 3.45206 80. RY ( 8) C 4 0.00000 2.09560 81. RY ( 9) C 4 0.00000 1.48907 82. RY (10) C 4 0.00000 2.11357 83. RY ( 1) C 5 0.00494 1.03271 84. RY ( 2) C 5 0.00356 1.08023 85. RY ( 3) C 5 0.00062 1.68697 86. RY ( 4) C 5 0.00037 1.28671 87. RY ( 5) C 5 0.00021 0.93826 88. RY ( 6) C 5 0.00017 2.79160 89. RY ( 7) C 5 0.00011 2.05117 90. RY ( 8) C 5 0.00001 3.22752 91. RY ( 9) C 5 0.00000 2.09544 92. RY (10) C 5 0.00000 0.91713 93. RY ( 1) C 6 0.00457 1.05252 94. RY ( 2) C 6 0.00218 0.63041 95. RY ( 3) C 6 0.00075 1.21423 96. RY ( 4) C 6 0.00023 1.03581 97. RY ( 5) C 6 0.00014 1.04744 98. RY ( 6) C 6 0.00008 2.34099 99. RY ( 7) C 6 0.00001 3.45206 100. RY ( 8) C 6 0.00000 2.09560 101. RY ( 9) C 6 0.00000 1.48907 102. RY (10) C 6 0.00000 2.11357 103. RY ( 1) H 7 0.00073 0.40991 104. RY ( 1) C 8 0.00420 0.93389 105. RY ( 2) C 8 0.00028 0.39004 106. RY ( 3) C 8 0.00020 0.45482 107. RY ( 4) C 8 0.00007 1.95941 108. RY ( 5) C 8 0.00002 1.43977 109. RY ( 6) C 8 0.00001 2.10718 110. RY ( 7) C 8 0.00000 1.89649 111. RY ( 8) C 8 0.00000 2.40652 112. RY ( 9) C 8 0.00000 1.63478 113. RY (10) C 8 0.00000 1.97553 114. RY ( 1) H 9 0.00055 0.43338 115. RY ( 1) H 10 0.00055 0.43338 116. RY ( 1) H 11 0.00073 0.40991 117. RY ( 1) H 12 0.00054 0.41527 118. RY ( 1) H 13 0.00055 0.41234 119. RY ( 1) H 14 0.00054 0.41527 ------------------------------- Total Lewis 46.65751 ( 97.2031%) Valence non-Lewis 1.28411 ( 2.6752%) Rydberg non-Lewis 0.05838 ( 0.1216%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2227436 words of 99945162 available 114 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 114 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.14 kcal/mol for reference 2 Delocalization list threshold set to 1.14 kcal/mol for reference 3 Delocalization list threshold set to 1.48 kcal/mol for reference 4 Delocalization list threshold set to 1.48 kcal/mol for reference 5 Reference 1: rho*=1.34249, f(w)=0.91692 converged after 26 iterations Reference 2: rho*=1.51726, f(w)=0.94388 converged after 55 iterations Reference 3: rho*=1.51726, f(w)=0.94388 converged after 55 iterations Reference 4: rho*=1.73371, f(w)=0.95676 converged after 98 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 5: rho*=1.73371, f(w)=0.95676 converged after 98 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 5): D(W)=0.04616, F(W)=0.28827 converged after 197 iterations Delocalization list threshold set to 32.28 kcal/mol for reference 6 Delocalization list threshold set to 1.48 kcal/mol for reference 7 Delocalization list threshold set to 1.48 kcal/mol for reference 8 Delocalization list threshold set to 1.58 kcal/mol for reference 9 Delocalization list threshold set to 1.58 kcal/mol for reference 10 Delocalization list threshold set to 40.33 kcal/mol for reference 11 Delocalization list threshold set to 40.33 kcal/mol for reference 12 Reference 6: rho*=1.91924, f(w)=0.92917 converged after 10 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 7: rho*=2.54422, f(w)=0.83386 converged after 105 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=2.54422, f(w)=0.83350 converged after 104 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.41315, f(w)=0.85648 converged after 106 iterations low weight, neglected in multi-reference treatment Reference 10: rho*=2.41315, f(w)=0.85633 converged after 106 iterations low weight, neglected in multi-reference treatment Reference 11: rho*=2.19671, f(w)=0.88549 converged after 227 iterations low weight, neglected in multi-reference treatment Reference 12: rho*=2.19671, f(w)=0.88549 converged after 106 iterations low weight, neglected in multi-reference treatment Multi-ref( 6): D(W)=0.04616, F(W)=0.28820 converged after 127 iterations 6 reference structures have low weight (<35.0% of 7.4%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.18207 1.34249 0.09382 0.91692 0.91804 0.91804 2 0.18416 1.51726 0.10686 0.94388 0.94517 0.94517 3 0.18456 1.51726 0.10686 0.94388 0.94517 0.94517 4 0.22471 1.73371 0.11151 0.95676 0.95831 0.95831 5 0.22451 1.73371 0.11151 0.95676 0.95831 0.95831 6 0.00000 1.91924 0.13632 0.92917 0.92979 0.92979 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 1 0 2 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. C 0 0 0 0 2 0 0 0 1 1 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 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 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 15.29 2* 15.29 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4) 3* 14.11 ( C 1- C 2), C 1- C 6 4* 8.67 ( C 1- C 2), C 1- C 6, ( C 5- C 8), C 5 5* 6.69 C 5- C 6, ( C 5- C 8) 6* 6.69 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 8) 7 2.91 ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 6 8 2.91 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 5- C 8), C 4 9 2.87 ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 3 10 2.87 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 5- C 8), C 1 11 2.56 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 12 2.55 ( C 3- C 4), C 3 13 1.72 ( C 1- C 2), C 5- C 6, ( C 5- C 8), C 1 14 1.72 ( C 1- C 2), C 1- C 6, ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 3 15 1.12 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 16 1.11 ( C 3- C 4), C 6 17 0.57 ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 8 18 0.57 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 5- C 8), C 8 19 0.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 12), ( C 5- C 8), H 12 20 0.19 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 14), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), H 14 21 0.19 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, ( C 5- C 8), H 12 22 0.19 C 1- C 6, ( C 1- H 14), ( C 5- C 8), H 14 23 0.15 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 8), ( C 6- H 7), H 7 24 0.15 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 4- H 11), ( C 5- C 8), H 11 25 0.15 ( C 1- C 2), C 1- C 6, C 5- C 6, ( C 5- C 8), ( C 6- H 7), H 7 26 0.15 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 5- C 6, ( C 5- C 8), H 11 27 0.12 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 28 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 5- C 6, ( C 5- C 8), ( C 5- C 8), C 8 29 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 8), ( C 5- C 8), C 8 30 0.11 ( C 1- C 6), C 5- C 6, C 5- C 6, ( C 5- C 8), ( C 5- C 8), C 8 31 0.11 ( C 3- C 4), C 4- C 5, C 5- C 6, ( C 5- C 8), ( C 5- C 8), C 8 32 0.10 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 6 33 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 13), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 4 34 0.10 C 1- C 2, ( C 1- C 6), ( C 2- H 13), C 5- C 6, ( C 5- C 8), C 6 35 0.10 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 5- C 6, ( C 5- C 8), C 4 36-194 7.45 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0778 1.3559 0.0000 0.0000 0.0000 1.5288 0.0000 0.0000 0.0000 c --- 1.2056 0.0000 0.0000 0.0000 1.4005 0.0000 0.0000 0.0000 i --- 0.1503 0.0000 0.0000 0.0000 0.1283 0.0000 0.0000 0.0000 2. C t 1.3559 0.0085 1.3558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.2056 --- 1.2055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1503 --- 0.1504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.3558 0.0777 1.5289 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2055 --- 1.4006 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1504 --- 0.1283 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5289 0.0567 1.1519 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4006 --- 1.0193 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1283 --- 0.1326 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.1519 0.1024 1.1519 0.0000 1.5752 0.0000 c 0.0000 0.0000 0.0000 1.0193 --- 1.0193 0.0000 1.2836 0.0000 i 0.0000 0.0000 0.0000 0.1326 --- 0.1327 0.0000 0.2916 0.0000 6. C t 1.5288 0.0000 0.0000 0.0000 1.1519 0.0567 0.9864 0.0000 0.0000 c 1.4005 0.0000 0.0000 0.0000 1.0193 --- 0.7112 0.0000 0.0000 i 0.1283 0.0000 0.0000 0.0000 0.1327 --- 0.2751 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.0063 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7112 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2751 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 1.5752 0.0000 0.0000 0.0191 0.9940 c 0.0000 0.0000 0.0000 0.0000 1.2836 0.0000 0.0000 --- 0.7374 i 0.0000 0.0000 0.0000 0.0000 0.2916 0.0000 0.0000 --- 0.2566 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9940 0.0016 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7374 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2566 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9940 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7374 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2566 0.0000 11. H t 0.0000 0.0000 0.0000 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7112 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2751 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9847 c 0.0000 0.0000 0.0000 0.0000 0.6979 i 0.0000 0.0000 0.0000 0.0000 0.2868 2. C t 0.0000 0.0000 0.0000 0.9883 0.0000 c 0.0000 0.0000 0.0000 0.7071 0.0000 i 0.0000 0.0000 0.0000 0.2812 0.0000 3. C t 0.0000 0.0000 0.9847 0.0000 0.0000 c 0.0000 0.0000 0.6979 0.0000 0.0000 i 0.0000 0.0000 0.2868 0.0000 0.0000 4. C t 0.0000 0.9864 0.0000 0.0000 0.0000 c 0.0000 0.7112 0.0000 0.0000 0.0000 i 0.0000 0.2751 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9940 0.0000 0.0000 0.0000 0.0000 c 0.7374 0.0000 0.0000 0.0000 0.0000 i 0.2566 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0016 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0063 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0074 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0033 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0074 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8694 3.3040 0.5654 2. C 3.7001 3.1182 0.5819 3. C 3.8694 3.3040 0.5654 4. C 3.6672 3.1312 0.5360 5. C 3.8791 3.3222 0.5569 6. C 3.6671 3.1310 0.5361 7. H 0.9864 0.7112 0.2751 8. C 3.5633 2.7584 0.8049 9. H 0.9940 0.7374 0.2566 10. H 0.9940 0.7374 0.2566 11. H 0.9864 0.7112 0.2751 12. H 0.9847 0.6979 0.2868 13. H 0.9883 0.7071 0.2812 14. H 0.9847 0.6979 0.2868 $NRTSTR STR ! Wgt = 15.29% BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 15.29% BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 14.11% BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 8.67% LONE 5 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 6.69% BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 6.69% BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END $END Maximum scratch memory used by NBO was 2375689 words Maximum scratch memory used by G09NBO was 80226 words Read Unf file /scratch/webmo-13362/53964/Gau-3029.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H7(+1) NAtoms= 14 NBasis= 119 NBsUse= 119 ICharg= 1 Multip= 1 NE= 48 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= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -270.662270867 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C7H7(1+)\BESSELMAN\07-Jan-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C7H7(+1)\\1,1\C\C,1,1.411112899\C,2,1.411112899,1,122.2722465\C,3,1 .37592979,2,119.2996176,1,0.,0\C,4,1.443847033,3,119.8908416,2,0.,0\C, 1,1.37592979,2,119.2996176,3,0.,0\H,6,1.086247036,1,121.063031,2,180., 0\C,5,1.370306,6,120.3265824,1,180.,0\H,8,1.08762843,5,121.5835512,6,1 80.,0\H,8,1.08762843,5,121.5835512,6,0.,0\H,4,1.086247036,5,119.046127 4,6,180.,0\H,3,1.084735874,4,120.8064769,5,180.,0\H,2,1.087065,1,118.8 638767,6,180.,0\H,1,1.084735874,2,119.8939055,3,180.,0\\Version=EM64L- G09RevD.01\State=1-A1\HF=-270.6622709\RMSD=4.077e-09\Dipole=0.5534829, 0.,-0.3050839\Quadrupole=7.1313333,-9.8798707,2.7485374,0.,-3.4701692, 0.\PG=C02V [C2(H1C1C1C1),SGV(C4H6)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 1 minutes 38.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 7 09:53:34 2017.