Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254387/Gau-12112.inp" -scrdir="/scratch/webmo-13362/254387/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12113. 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 14-Apr-2018 ****************************************** %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; ------------ C6H6 benzene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39661 B2 1.39661 B3 1.39661 B4 1.39661 B5 1.39661 B6 1.08699 B7 1.08699 B8 1.08699 B9 1.08699 B10 1.08699 B11 1.08699 A1 120.00001 A2 120.00001 A3 119.99998 A4 119.99998 A5 120.00001 A6 119.99998 A7 120.00001 A8 120.00001 A9 120.00001 A10 120.00001 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 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 1.396612 3 6 0 1.209501 0.000000 2.094918 4 6 0 2.419003 0.000000 1.396612 5 6 0 2.419003 0.000000 0.000001 6 6 0 1.209501 0.000000 -0.698305 7 1 0 1.209502 0.000000 -1.785300 8 1 0 3.360368 0.000000 -0.543497 9 1 0 3.360367 0.000000 1.940110 10 1 0 1.209501 0.000000 3.181912 11 1 0 -0.941365 0.000000 1.940109 12 1 0 -0.941364 0.000000 -0.543497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.419003 1.396612 0.000000 4 C 2.793224 2.419003 1.396612 0.000000 5 C 2.419003 2.793223 2.419002 1.396612 0.000000 6 C 1.396612 2.419002 2.793223 2.419003 1.396612 7 H 2.156430 3.404035 3.880218 3.404036 2.156430 8 H 3.404036 3.880218 3.404035 2.156430 1.086995 9 H 3.880218 3.404035 2.156430 1.086994 2.156430 10 H 3.404036 2.156430 1.086995 2.156430 3.404035 11 H 2.156430 1.086995 2.156430 3.404036 3.880218 12 H 1.086994 2.156430 3.404035 3.880218 3.404035 6 7 8 9 10 6 C 0.000000 7 H 1.086995 0.000000 8 H 2.156430 2.483606 0.000000 9 H 3.404035 4.301732 2.483606 0.000000 10 H 3.880218 4.967212 4.301732 2.483606 0.000000 11 H 3.404035 4.301732 4.967212 4.301732 2.483606 12 H 2.156430 2.483606 4.301732 4.967212 4.301732 11 12 11 H 0.000000 12 H 2.483606 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396612 0.000000 2 6 0 -1.209501 0.698306 0.000000 3 6 0 -1.209501 -0.698306 0.000000 4 6 0 0.000000 -1.396612 0.000000 5 6 0 1.209501 -0.698306 0.000000 6 6 0 1.209501 0.698306 0.000000 7 1 0 2.150866 1.241803 0.000000 8 1 0 2.150866 -1.241803 0.000000 9 1 0 0.000000 -2.483606 0.000000 10 1 0 -2.150866 -1.241803 0.000000 11 1 0 -2.150866 1.241803 0.000000 12 1 0 0.000000 2.483606 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6868117 5.6868117 2.8434058 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1877140868 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.41D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2U) (A2G) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2U) (E2U) (E2G) (E2G) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. 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) = -232.248660018 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18774 -10.18747 -10.18747 -10.18692 -10.18692 Alpha occ. eigenvalues -- -10.18665 -0.84633 -0.73983 -0.73983 -0.59749 Alpha occ. eigenvalues -- -0.59749 -0.51855 -0.45929 -0.43811 -0.41726 Alpha occ. eigenvalues -- -0.41726 -0.35941 -0.34027 -0.34027 -0.24629 Alpha occ. eigenvalues -- -0.24629 Alpha virt. eigenvalues -- 0.00362 0.00362 0.09075 0.14469 0.14469 Alpha virt. eigenvalues -- 0.16395 0.18186 0.18186 0.19027 0.30266 Alpha virt. eigenvalues -- 0.30266 0.31914 0.31914 0.47488 0.52732 Alpha virt. eigenvalues -- 0.54905 0.55028 0.56398 0.59251 0.60203 Alpha virt. eigenvalues -- 0.60203 0.60207 0.60207 0.62680 0.62680 Alpha virt. eigenvalues -- 0.66754 0.66754 0.74486 0.84002 0.84002 Alpha virt. eigenvalues -- 0.84112 0.86502 0.86502 0.93905 0.93905 Alpha virt. eigenvalues -- 0.94062 0.95799 1.08261 1.08261 1.14241 Alpha virt. eigenvalues -- 1.14241 1.20101 1.26189 1.39628 1.43639 Alpha virt. eigenvalues -- 1.43639 1.48698 1.48698 1.51542 1.51542 Alpha virt. eigenvalues -- 1.75689 1.78988 1.85729 1.89561 1.97355 Alpha virt. eigenvalues -- 1.97355 2.06602 2.06602 2.15165 2.15165 Alpha virt. eigenvalues -- 2.15444 2.15444 2.30949 2.30949 2.32164 Alpha virt. eigenvalues -- 2.54576 2.54576 2.65692 2.70543 2.70543 Alpha virt. eigenvalues -- 2.72193 2.72193 2.76007 3.01698 3.41021 Alpha virt. eigenvalues -- 4.08521 4.11775 4.11775 4.33035 4.33035 Alpha virt. eigenvalues -- 4.66590 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18774 -10.18747 -10.18747 -10.18692 -10.18692 1 1 C 1S 0.40513 0.00000 0.57308 0.00000 0.57329 2 2S 0.01976 0.00000 0.02843 0.00000 0.02889 3 2PX 0.00000 0.00030 0.00000 0.00023 0.00000 4 2PY 0.00013 0.00000 -0.00004 0.00000 -0.00026 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00000 -0.00586 0.00000 -0.01148 7 3PX 0.00000 -0.00155 0.00000 -0.00146 0.00000 8 3PY -0.00036 0.00000 0.00037 0.00000 0.00240 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 0.00000 -0.00555 0.00000 -0.00504 11 4YY -0.00394 0.00000 -0.00552 0.00000 -0.00527 12 4ZZ -0.00407 0.00000 -0.00558 0.00000 -0.00545 13 4XY 0.00000 -0.00004 0.00000 -0.00012 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 0.40513 0.49630 0.28654 0.49649 -0.28665 17 2S 0.01976 0.02462 0.01421 0.02502 -0.01444 18 2PX -0.00011 0.00010 -0.00011 0.00013 -0.00021 19 2PY 0.00006 0.00011 -0.00023 -0.00021 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00256 -0.00508 -0.00293 -0.00994 0.00574 22 3PX 0.00031 -0.00066 0.00051 -0.00144 0.00167 23 3PY -0.00018 -0.00051 0.00125 0.00167 0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00396 -0.00477 -0.00279 -0.00456 0.00253 26 4YY -0.00401 -0.00482 -0.00274 -0.00437 0.00263 27 4ZZ -0.00407 -0.00483 -0.00279 -0.00472 0.00272 28 4XY -0.00005 0.00000 -0.00003 0.00007 -0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 0.49630 -0.28654 -0.49649 -0.28665 32 2S 0.01976 0.02462 -0.01421 -0.02502 -0.01444 33 2PX -0.00011 0.00010 0.00011 -0.00013 -0.00021 34 2PY -0.00006 -0.00011 -0.00023 -0.00021 0.00011 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00256 -0.00508 0.00293 0.00994 0.00574 37 3PX 0.00031 -0.00066 -0.00051 0.00144 0.00167 38 3PY 0.00018 0.00051 0.00125 0.00167 -0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00477 0.00279 0.00456 0.00253 41 4YY -0.00401 -0.00482 0.00274 0.00437 0.00263 42 4ZZ -0.00407 -0.00483 0.00279 0.00472 0.00272 43 4XY 0.00005 0.00000 -0.00003 0.00007 0.00011 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 0.40513 0.00000 -0.57308 0.00000 0.57329 47 2S 0.01976 0.00000 -0.02843 0.00000 0.02889 48 2PX 0.00000 0.00030 0.00000 -0.00023 0.00000 49 2PY -0.00013 0.00000 -0.00004 0.00000 0.00026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 0.00000 0.00586 0.00000 -0.01148 52 3PX 0.00000 -0.00155 0.00000 0.00146 0.00000 53 3PY 0.00036 0.00000 0.00037 0.00000 -0.00240 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00403 0.00000 0.00555 0.00000 -0.00504 56 4YY -0.00394 0.00000 0.00552 0.00000 -0.00527 57 4ZZ -0.00407 0.00000 0.00558 0.00000 -0.00545 58 4XY 0.00000 0.00004 0.00000 -0.00012 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 0.40513 -0.49630 -0.28654 0.49649 -0.28665 62 2S 0.01976 -0.02462 -0.01421 0.02502 -0.01444 63 2PX 0.00011 0.00010 -0.00011 -0.00013 0.00021 64 2PY -0.00006 0.00011 -0.00023 0.00021 0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00256 0.00508 0.00293 -0.00994 0.00574 67 3PX -0.00031 -0.00066 0.00051 0.00144 -0.00167 68 3PY 0.00018 -0.00051 0.00125 -0.00167 -0.00049 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00396 0.00477 0.00279 -0.00456 0.00253 71 4YY -0.00401 0.00482 0.00274 -0.00437 0.00263 72 4ZZ -0.00407 0.00483 0.00279 -0.00472 0.00272 73 4XY -0.00005 0.00000 0.00003 0.00007 -0.00011 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 0.40513 -0.49630 0.28654 -0.49649 -0.28665 77 2S 0.01976 -0.02462 0.01421 -0.02502 -0.01444 78 2PX 0.00011 0.00010 0.00011 0.00013 0.00021 79 2PY 0.00006 -0.00011 -0.00023 0.00021 -0.00011 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00508 -0.00293 0.00994 0.00574 82 3PX -0.00031 -0.00066 -0.00051 -0.00144 -0.00167 83 3PY -0.00018 0.00051 0.00125 -0.00167 0.00049 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00396 0.00477 -0.00279 0.00456 0.00253 86 4YY -0.00401 0.00482 -0.00274 0.00437 0.00263 87 4ZZ -0.00407 0.00483 -0.00279 0.00472 0.00272 88 4XY 0.00005 0.00000 0.00003 0.00007 0.00011 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 -0.00019 0.00021 -0.00012 0.00019 0.00011 92 2S 0.00091 -0.00080 0.00046 -0.00057 -0.00033 93 8 H 1S -0.00019 0.00021 0.00012 -0.00019 0.00011 94 2S 0.00091 -0.00080 -0.00046 0.00057 -0.00033 95 9 H 1S -0.00019 0.00000 0.00025 0.00000 -0.00022 96 2S 0.00091 0.00000 -0.00093 0.00000 0.00066 97 10 H 1S -0.00019 -0.00021 0.00012 0.00019 0.00011 98 2S 0.00091 0.00080 -0.00046 -0.00057 -0.00033 99 11 H 1S -0.00019 -0.00021 -0.00012 -0.00019 0.00011 100 2S 0.00091 0.00080 0.00046 0.00057 -0.00033 101 12 H 1S -0.00019 0.00000 -0.00025 0.00000 -0.00022 102 2S 0.00091 0.00000 0.00093 0.00000 0.00066 6 7 8 9 10 (B1U)--O (A1G)--O (E1U)--O (E1U)--O (E2G)--O Eigenvalues -- -10.18665 -0.84633 -0.73983 -0.73983 -0.59749 1 1 C 1S 0.40556 -0.09408 0.00000 -0.13077 0.00000 2 2S 0.02106 0.17969 0.00000 0.25816 0.00000 3 2PX 0.00000 0.00000 -0.11489 0.00000 0.20484 4 2PY -0.00027 -0.06041 0.00000 -0.02160 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02033 0.11401 0.00000 0.19302 0.00000 7 3PX 0.00000 0.00000 -0.01815 0.00000 0.05391 8 3PY 0.00846 -0.00712 0.00000 0.00989 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00333 0.00303 0.00000 0.00257 0.00000 11 4YY -0.00353 0.00303 0.00000 0.00122 0.00000 12 4ZZ -0.00363 -0.01071 0.00000 -0.01273 0.00000 13 4XY 0.00000 0.00000 0.01068 0.00000 -0.00923 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 -0.40556 -0.09408 -0.11325 -0.06538 0.08876 17 2S -0.02106 0.17969 0.22357 0.12908 -0.18366 18 2PX -0.00023 0.05232 -0.01252 0.05910 0.00186 19 2PY 0.00014 -0.03021 -0.05910 0.08077 -0.11934 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.02033 0.11401 0.16716 0.09651 -0.13923 22 3PX 0.00732 0.00616 -0.01196 0.00358 0.02954 23 3PY -0.00423 -0.00356 -0.00358 0.01609 -0.04818 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00348 0.00303 -0.00266 0.00771 -0.00402 26 4YY 0.00338 0.00303 0.00594 -0.00582 0.00749 27 4ZZ 0.00363 -0.01071 -0.01103 -0.00637 0.00707 28 4XY -0.00010 0.00000 -0.00208 0.00496 0.00228 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 0.40556 -0.09408 -0.11325 0.06538 -0.08876 32 2S 0.02106 0.17969 0.22357 -0.12908 0.18366 33 2PX 0.00023 0.05232 -0.01252 -0.05910 -0.00186 34 2PY 0.00014 0.03021 0.05910 0.08077 -0.11934 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02033 0.11401 0.16716 -0.09651 0.13923 37 3PX -0.00732 0.00616 -0.01196 -0.00358 -0.02954 38 3PY -0.00423 0.00356 0.00358 0.01609 -0.04818 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00348 0.00303 -0.00266 -0.00771 0.00402 41 4YY -0.00338 0.00303 0.00594 0.00582 -0.00749 42 4ZZ -0.00363 -0.01071 -0.01103 0.00637 -0.00707 43 4XY -0.00010 0.00000 0.00208 0.00496 0.00228 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 -0.40556 -0.09408 0.00000 0.13077 0.00000 47 2S -0.02106 0.17969 0.00000 -0.25816 0.00000 48 2PX 0.00000 0.00000 -0.11489 0.00000 -0.20484 49 2PY -0.00027 0.06041 0.00000 -0.02160 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.02033 0.11401 0.00000 -0.19302 0.00000 52 3PX 0.00000 0.00000 -0.01815 0.00000 -0.05391 53 3PY 0.00846 0.00712 0.00000 0.00989 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00333 0.00303 0.00000 -0.00257 0.00000 56 4YY 0.00353 0.00303 0.00000 -0.00122 0.00000 57 4ZZ 0.00363 -0.01071 0.00000 0.01273 0.00000 58 4XY 0.00000 0.00000 -0.01068 0.00000 -0.00923 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 0.40556 -0.09408 0.11325 0.06538 0.08876 62 2S 0.02106 0.17969 -0.22357 -0.12908 -0.18366 63 2PX -0.00023 -0.05232 -0.01252 0.05910 -0.00186 64 2PY 0.00014 0.03021 -0.05910 0.08077 0.11934 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.02033 0.11401 -0.16716 -0.09651 -0.13923 67 3PX 0.00732 -0.00616 -0.01196 0.00358 -0.02954 68 3PY -0.00423 0.00356 -0.00358 0.01609 0.04818 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00348 0.00303 0.00266 -0.00771 -0.00402 71 4YY -0.00338 0.00303 -0.00594 0.00582 0.00749 72 4ZZ -0.00363 -0.01071 0.01103 0.00637 0.00707 73 4XY 0.00010 0.00000 0.00208 -0.00496 0.00228 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 -0.40556 -0.09408 0.11325 -0.06538 -0.08876 77 2S -0.02106 0.17969 -0.22357 0.12908 0.18366 78 2PX 0.00023 -0.05232 -0.01252 -0.05910 0.00186 79 2PY 0.00014 -0.03021 0.05910 0.08077 0.11934 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.02033 0.11401 -0.16716 0.09651 0.13923 82 3PX -0.00732 -0.00616 -0.01196 -0.00358 0.02954 83 3PY -0.00423 -0.00356 0.00358 0.01609 0.04818 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00348 0.00303 0.00266 0.00771 0.00402 86 4YY 0.00338 0.00303 -0.00594 -0.00582 -0.00749 87 4ZZ 0.00363 -0.01071 0.01103 -0.00637 -0.00707 88 4XY 0.00010 0.00000 -0.00208 -0.00496 0.00228 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 0.00031 0.03556 -0.06779 0.03914 0.09890 92 2S 0.00094 0.00415 -0.01246 0.00719 0.03310 93 8 H 1S -0.00031 0.03556 -0.06779 -0.03914 -0.09890 94 2S -0.00094 0.00415 -0.01246 -0.00719 -0.03310 95 9 H 1S 0.00031 0.03556 0.00000 -0.07828 0.00000 96 2S 0.00094 0.00415 0.00000 -0.01439 0.00000 97 10 H 1S -0.00031 0.03556 0.06779 -0.03914 0.09890 98 2S -0.00094 0.00415 0.01246 -0.00719 0.03310 99 11 H 1S 0.00031 0.03556 0.06779 0.03914 -0.09890 100 2S 0.00094 0.00415 0.01246 0.00719 -0.03310 101 12 H 1S -0.00031 0.03556 0.00000 0.07828 0.00000 102 2S -0.00094 0.00415 0.00000 0.01439 0.00000 11 12 13 14 15 (E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O Eigenvalues -- -0.59749 -0.51855 -0.45929 -0.43811 -0.41726 1 1 C 1S -0.10249 -0.00855 -0.05921 0.00000 0.00000 2 2S 0.21207 0.01792 0.12148 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.27510 -0.08626 4 2PY 0.07076 0.19906 0.13394 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.16077 0.03084 0.16143 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.09257 0.01975 8 3PY 0.05736 0.06819 0.03888 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00731 0.00348 -0.01564 0.00000 0.00000 11 4YY 0.00329 0.00033 0.01263 0.00000 0.00000 12 4ZZ -0.00817 -0.00015 -0.00469 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00384 0.01350 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 0.05124 -0.00855 0.05921 0.00000 -0.02051 17 2S -0.10604 0.01792 -0.12148 0.00000 0.04743 18 2PX 0.11934 -0.17239 0.11599 -0.13755 0.20788 19 2PY 0.13594 0.09953 -0.06697 -0.23824 -0.16983 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.08039 0.03084 -0.16143 0.00000 0.08196 22 3PX 0.04818 -0.05906 0.03367 -0.04628 0.07618 23 3PY 0.02609 0.03410 -0.01944 -0.08017 -0.03258 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00567 0.00111 -0.00556 -0.00288 -0.01193 26 4YY -0.00366 0.00269 0.00857 0.00288 0.00458 27 4ZZ 0.00408 -0.00015 0.00469 0.00000 -0.00063 28 4XY 0.00665 0.00158 0.01413 -0.00192 0.00302 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 0.05124 -0.00855 -0.05921 0.00000 -0.02051 32 2S -0.10604 0.01792 0.12148 0.00000 0.04743 33 2PX 0.11934 -0.17239 -0.11599 -0.13755 0.20788 34 2PY -0.13594 -0.09953 -0.06697 0.23824 0.16983 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.08039 0.03084 0.16143 0.00000 0.08196 37 3PX 0.04818 -0.05906 -0.03367 -0.04628 0.07618 38 3PY -0.02609 -0.03410 -0.01944 0.08017 0.03258 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00567 0.00111 0.00556 -0.00288 -0.01193 41 4YY -0.00366 0.00269 -0.00857 0.00288 0.00458 42 4ZZ 0.00408 -0.00015 -0.00469 0.00000 -0.00063 43 4XY -0.00665 -0.00158 0.01413 0.00192 -0.00302 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 -0.10249 -0.00855 0.05921 0.00000 0.00000 47 2S 0.21207 0.01792 -0.12148 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.27510 -0.08626 49 2PY -0.07076 -0.19906 0.13394 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.16077 0.03084 -0.16143 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.09257 0.01975 53 3PY -0.05736 -0.06819 0.03888 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00731 0.00348 0.01564 0.00000 0.00000 56 4YY 0.00329 0.00033 -0.01263 0.00000 0.00000 57 4ZZ -0.00817 -0.00015 0.00469 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00384 -0.01350 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 0.05124 -0.00855 -0.05921 0.00000 0.02051 62 2S -0.10604 0.01792 0.12148 0.00000 -0.04743 63 2PX -0.11934 0.17239 0.11599 -0.13755 0.20788 64 2PY -0.13594 -0.09953 -0.06697 -0.23824 -0.16983 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.08039 0.03084 0.16143 0.00000 -0.08196 67 3PX -0.04818 0.05906 0.03367 -0.04628 0.07618 68 3PY -0.02609 -0.03410 -0.01944 -0.08017 -0.03258 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00567 0.00111 0.00556 0.00288 0.01193 71 4YY -0.00366 0.00269 -0.00857 -0.00288 -0.00458 72 4ZZ 0.00408 -0.00015 -0.00469 0.00000 0.00063 73 4XY 0.00665 0.00158 -0.01413 0.00192 -0.00302 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 0.05124 -0.00855 0.05921 0.00000 0.02051 77 2S -0.10604 0.01792 -0.12148 0.00000 -0.04743 78 2PX -0.11934 0.17239 -0.11599 -0.13755 0.20788 79 2PY 0.13594 0.09953 -0.06697 0.23824 0.16983 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.08039 0.03084 -0.16143 0.00000 -0.08196 82 3PX -0.04818 0.05906 -0.03367 -0.04628 0.07618 83 3PY 0.02609 0.03410 -0.01944 0.08017 0.03258 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00567 0.00111 -0.00556 0.00288 0.01193 86 4YY -0.00366 0.00269 0.00857 -0.00288 -0.00458 87 4ZZ 0.00408 -0.00015 0.00469 0.00000 0.00063 88 4XY -0.00665 -0.00158 -0.01413 -0.00192 0.00302 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 -0.05710 0.10832 -0.14064 0.00000 0.14395 92 2S -0.01911 0.06720 -0.09794 0.00000 0.13658 93 8 H 1S -0.05710 0.10832 0.14064 0.00000 0.14395 94 2S -0.01911 0.06720 0.09794 0.00000 0.13658 95 9 H 1S 0.11420 0.10832 -0.14064 0.00000 0.00000 96 2S 0.03822 0.06720 -0.09794 0.00000 0.00000 97 10 H 1S -0.05710 0.10832 0.14064 0.00000 -0.14395 98 2S -0.01911 0.06720 0.09794 0.00000 -0.13658 99 11 H 1S -0.05710 0.10832 -0.14064 0.00000 -0.14395 100 2S -0.01911 0.06720 -0.09794 0.00000 -0.13658 101 12 H 1S 0.11420 0.10832 0.14064 0.00000 0.00000 102 2S 0.03822 0.06720 0.09794 0.00000 0.00000 16 17 18 19 20 (E1U)--O (A2U)--O (E2G)--O (E2G)--O (E1G)--O Eigenvalues -- -0.41726 -0.35941 -0.34027 -0.34027 -0.24629 1 1 C 1S 0.02369 0.00000 0.00000 -0.00505 0.00000 2 2S -0.05476 0.00000 0.00000 0.02061 0.00000 3 2PX 0.00000 0.00000 0.26837 0.00000 0.00000 4 2PY 0.30593 0.00000 0.00000 -0.22558 0.00000 5 2PZ 0.00000 0.22202 0.00000 0.00000 0.00000 6 3S -0.09463 0.00000 0.00000 -0.02528 0.00000 7 3PX 0.00000 0.00000 0.10527 0.00000 0.00000 8 3PY 0.09499 0.00000 0.00000 -0.03893 0.00000 9 3PZ 0.00000 0.12883 0.00000 0.00000 0.00000 10 4XX -0.00314 0.00000 0.00000 0.01468 0.00000 11 4YY 0.01162 0.00000 0.00000 -0.02345 0.00000 12 4ZZ 0.00073 0.00000 0.00000 0.00111 0.00000 13 4XY 0.00000 0.00000 -0.01157 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01881 15 4YZ 0.00000 -0.00956 0.00000 0.00000 0.00000 16 2 C 1S 0.01184 0.00000 0.00438 0.00253 0.00000 17 2S -0.02738 0.00000 -0.01785 -0.01030 0.00000 18 2PX -0.16983 0.00000 -0.23627 0.01853 0.00000 19 2PY 0.01178 0.00000 -0.01853 0.25767 0.00000 20 2PZ 0.00000 0.22202 0.00000 0.00000 0.29431 21 3S -0.04732 0.00000 0.02189 0.01264 0.00000 22 3PX -0.03258 0.00000 -0.05551 0.02873 0.00000 23 3PY 0.03856 0.00000 -0.02873 0.08869 0.00000 24 3PZ 0.00000 0.12883 0.00000 0.00000 0.21128 25 4XX -0.00480 0.00000 0.00771 0.01447 0.00000 26 4YY 0.00904 0.00000 -0.00012 -0.01009 0.00000 27 4ZZ 0.00036 0.00000 -0.00097 -0.00056 0.00000 28 4XY -0.00954 0.00000 -0.01940 -0.00452 0.00000 29 4XZ 0.00000 0.00828 0.00000 0.00000 -0.00101 30 4YZ 0.00000 -0.00478 0.00000 0.00000 -0.01028 31 3 C 1S -0.01184 0.00000 -0.00438 0.00253 0.00000 32 2S 0.02738 0.00000 0.01785 -0.01030 0.00000 33 2PX 0.16983 0.00000 0.23627 0.01853 0.00000 34 2PY 0.01178 0.00000 -0.01853 -0.25767 0.00000 35 2PZ 0.00000 0.22202 0.00000 0.00000 0.29431 36 3S 0.04732 0.00000 -0.02189 0.01264 0.00000 37 3PX 0.03258 0.00000 0.05551 0.02873 0.00000 38 3PY 0.03856 0.00000 -0.02873 -0.08869 0.00000 39 3PZ 0.00000 0.12883 0.00000 0.00000 0.21128 40 4XX 0.00480 0.00000 -0.00771 0.01447 0.00000 41 4YY -0.00904 0.00000 0.00012 -0.01009 0.00000 42 4ZZ -0.00036 0.00000 0.00097 -0.00056 0.00000 43 4XY -0.00954 0.00000 -0.01940 0.00452 0.00000 44 4XZ 0.00000 0.00828 0.00000 0.00000 -0.00101 45 4YZ 0.00000 0.00478 0.00000 0.00000 0.01028 46 4 C 1S -0.02369 0.00000 0.00000 -0.00505 0.00000 47 2S 0.05476 0.00000 0.00000 0.02061 0.00000 48 2PX 0.00000 0.00000 -0.26837 0.00000 0.00000 49 2PY 0.30593 0.00000 0.00000 0.22558 0.00000 50 2PZ 0.00000 0.22202 0.00000 0.00000 0.00000 51 3S 0.09463 0.00000 0.00000 -0.02528 0.00000 52 3PX 0.00000 0.00000 -0.10527 0.00000 0.00000 53 3PY 0.09499 0.00000 0.00000 0.03893 0.00000 54 3PZ 0.00000 0.12883 0.00000 0.00000 0.00000 55 4XX 0.00314 0.00000 0.00000 0.01468 0.00000 56 4YY -0.01162 0.00000 0.00000 -0.02345 0.00000 57 4ZZ -0.00073 0.00000 0.00000 0.00111 0.00000 58 4XY 0.00000 0.00000 -0.01157 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01881 60 4YZ 0.00000 0.00956 0.00000 0.00000 0.00000 61 5 C 1S -0.01184 0.00000 0.00438 0.00253 0.00000 62 2S 0.02738 0.00000 -0.01785 -0.01030 0.00000 63 2PX -0.16983 0.00000 0.23627 -0.01853 0.00000 64 2PY 0.01178 0.00000 0.01853 -0.25767 0.00000 65 2PZ 0.00000 0.22202 0.00000 0.00000 -0.29431 66 3S 0.04732 0.00000 0.02189 0.01264 0.00000 67 3PX -0.03258 0.00000 0.05551 -0.02873 0.00000 68 3PY 0.03856 0.00000 0.02873 -0.08869 0.00000 69 3PZ 0.00000 0.12883 0.00000 0.00000 -0.21128 70 4XX 0.00480 0.00000 0.00771 0.01447 0.00000 71 4YY -0.00904 0.00000 -0.00012 -0.01009 0.00000 72 4ZZ -0.00036 0.00000 -0.00097 -0.00056 0.00000 73 4XY 0.00954 0.00000 -0.01940 -0.00452 0.00000 74 4XZ 0.00000 -0.00828 0.00000 0.00000 -0.00101 75 4YZ 0.00000 0.00478 0.00000 0.00000 -0.01028 76 6 C 1S 0.01184 0.00000 -0.00438 0.00253 0.00000 77 2S -0.02738 0.00000 0.01785 -0.01030 0.00000 78 2PX 0.16983 0.00000 -0.23627 -0.01853 0.00000 79 2PY 0.01178 0.00000 0.01853 0.25767 0.00000 80 2PZ 0.00000 0.22202 0.00000 0.00000 -0.29431 81 3S -0.04732 0.00000 -0.02189 0.01264 0.00000 82 3PX 0.03258 0.00000 -0.05551 -0.02873 0.00000 83 3PY 0.03856 0.00000 0.02873 0.08869 0.00000 84 3PZ 0.00000 0.12883 0.00000 0.00000 -0.21128 85 4XX -0.00480 0.00000 -0.00771 0.01447 0.00000 86 4YY 0.00904 0.00000 0.00012 -0.01009 0.00000 87 4ZZ 0.00036 0.00000 0.00097 -0.00056 0.00000 88 4XY 0.00954 0.00000 -0.01940 0.00452 0.00000 89 4XZ 0.00000 -0.00828 0.00000 0.00000 -0.00101 90 4YZ 0.00000 -0.00478 0.00000 0.00000 0.01028 91 7 H 1S 0.08311 0.00000 -0.14786 0.08537 0.00000 92 2S 0.07885 0.00000 -0.16905 0.09760 0.00000 93 8 H 1S -0.08311 0.00000 0.14786 0.08537 0.00000 94 2S -0.07885 0.00000 0.16905 0.09760 0.00000 95 9 H 1S -0.16621 0.00000 0.00000 -0.17073 0.00000 96 2S -0.15771 0.00000 0.00000 -0.19520 0.00000 97 10 H 1S -0.08311 0.00000 -0.14786 0.08537 0.00000 98 2S -0.07885 0.00000 -0.16905 0.09760 0.00000 99 11 H 1S 0.08311 0.00000 0.14786 0.08537 0.00000 100 2S 0.07885 0.00000 0.16905 0.09760 0.00000 101 12 H 1S 0.16621 0.00000 0.00000 -0.17073 0.00000 102 2S 0.15771 0.00000 0.00000 -0.19520 0.00000 21 22 23 24 25 (E1G)--O (E2U)--V (E2U)--V (A1G)--V (E1U)--V Eigenvalues -- -0.24629 0.00362 0.00362 0.09075 0.14469 1 1 C 1S 0.00000 0.00000 0.00000 0.03923 0.00000 2 2S 0.00000 0.00000 0.00000 -0.06779 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.02645 4 2PY 0.00000 0.00000 0.00000 -0.12657 0.00000 5 2PZ 0.33984 0.36470 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.51209 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21489 8 3PY 0.00000 0.00000 0.00000 -0.28126 0.00000 9 3PZ 0.24396 0.48498 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.01219 0.00000 11 4YY 0.00000 0.00000 0.00000 0.01980 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01232 14 4XZ 0.00000 0.00000 -0.03001 0.00000 0.00000 15 4YZ -0.00492 0.01091 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.03923 -0.03350 17 2S 0.00000 0.00000 0.00000 -0.06779 0.03311 18 2PX 0.00000 0.00000 0.00000 0.10961 -0.19377 19 2PY 0.00000 0.00000 0.00000 -0.06329 0.09660 20 2PZ 0.16992 -0.18235 0.31584 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 -0.51209 0.83598 22 3PX 0.00000 0.00000 0.00000 0.24358 -0.39854 23 3PY 0.00000 0.00000 0.00000 -0.14063 0.35417 24 3PZ 0.12198 -0.24249 0.42000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.01180 0.00058 26 4YY 0.00000 0.00000 0.00000 -0.00419 -0.00063 27 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00313 28 4XY 0.00000 0.00000 0.00000 -0.01599 0.01111 29 4XZ 0.01028 0.01772 -0.00068 0.00000 0.00000 30 4YZ 0.01288 0.01978 0.01772 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.03923 -0.03350 32 2S 0.00000 0.00000 0.00000 -0.06779 0.03311 33 2PX 0.00000 0.00000 0.00000 0.10961 -0.19377 34 2PY 0.00000 0.00000 0.00000 0.06329 -0.09660 35 2PZ -0.16992 -0.18235 -0.31584 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.51209 0.83598 37 3PX 0.00000 0.00000 0.00000 0.24358 -0.39854 38 3PY 0.00000 0.00000 0.00000 0.14063 -0.35417 39 3PZ -0.12198 -0.24249 -0.42000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.01180 0.00058 41 4YY 0.00000 0.00000 0.00000 -0.00419 -0.00063 42 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00313 43 4XY 0.00000 0.00000 0.00000 0.01599 -0.01111 44 4XZ -0.01028 0.01772 0.00068 0.00000 0.00000 45 4YZ 0.01288 -0.01978 0.01772 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.03923 0.00000 47 2S 0.00000 0.00000 0.00000 -0.06779 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.02645 49 2PY 0.00000 0.00000 0.00000 0.12657 0.00000 50 2PZ -0.33984 0.36470 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.51209 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.21489 53 3PY 0.00000 0.00000 0.00000 0.28126 0.00000 54 3PZ -0.24396 0.48498 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.01219 0.00000 56 4YY 0.00000 0.00000 0.00000 0.01980 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.01232 59 4XZ 0.00000 0.00000 0.03001 0.00000 0.00000 60 4YZ -0.00492 -0.01091 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.03923 0.03350 62 2S 0.00000 0.00000 0.00000 -0.06779 -0.03311 63 2PX 0.00000 0.00000 0.00000 -0.10961 -0.19377 64 2PY 0.00000 0.00000 0.00000 0.06329 0.09660 65 2PZ -0.16992 -0.18235 0.31584 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.51209 -0.83598 67 3PX 0.00000 0.00000 0.00000 -0.24358 -0.39854 68 3PY 0.00000 0.00000 0.00000 0.14063 0.35417 69 3PZ -0.12198 -0.24249 0.42000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.01180 -0.00058 71 4YY 0.00000 0.00000 0.00000 -0.00419 0.00063 72 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00313 73 4XY 0.00000 0.00000 0.00000 -0.01599 -0.01111 74 4XZ 0.01028 -0.01772 0.00068 0.00000 0.00000 75 4YZ 0.01288 -0.01978 -0.01772 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.03923 0.03350 77 2S 0.00000 0.00000 0.00000 -0.06779 -0.03311 78 2PX 0.00000 0.00000 0.00000 -0.10961 -0.19377 79 2PY 0.00000 0.00000 0.00000 -0.06329 -0.09660 80 2PZ 0.16992 -0.18235 -0.31584 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.51209 -0.83598 82 3PX 0.00000 0.00000 0.00000 -0.24358 -0.39854 83 3PY 0.00000 0.00000 0.00000 -0.14063 -0.35417 84 3PZ 0.12198 -0.24249 -0.42000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.01180 -0.00058 86 4YY 0.00000 0.00000 0.00000 -0.00419 0.00063 87 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00313 88 4XY 0.00000 0.00000 0.00000 0.01599 0.01111 89 4XZ -0.01028 -0.01772 -0.00068 0.00000 0.00000 90 4YZ 0.01288 0.01978 -0.01772 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.06010 0.03924 92 2S 0.00000 0.00000 0.00000 0.73120 1.06227 93 8 H 1S 0.00000 0.00000 0.00000 0.06010 0.03924 94 2S 0.00000 0.00000 0.00000 0.73120 1.06227 95 9 H 1S 0.00000 0.00000 0.00000 0.06010 0.00000 96 2S 0.00000 0.00000 0.00000 0.73120 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.06010 -0.03924 98 2S 0.00000 0.00000 0.00000 0.73120 -1.06227 99 11 H 1S 0.00000 0.00000 0.00000 0.06010 -0.03924 100 2S 0.00000 0.00000 0.00000 0.73120 -1.06227 101 12 H 1S 0.00000 0.00000 0.00000 0.06010 0.00000 102 2S 0.00000 0.00000 0.00000 0.73120 0.00000 26 27 28 29 30 (E1U)--V (B2G)--V (E2G)--V (E2G)--V (B1U)--V Eigenvalues -- 0.14469 0.16395 0.18186 0.18186 0.19027 1 1 C 1S -0.03868 0.00000 0.00000 -0.08913 -0.05506 2 2S 0.03823 0.00000 0.00000 0.13295 0.15999 3 2PX 0.00000 0.00000 0.08269 0.00000 0.00000 4 2PY 0.24954 0.00000 0.00000 0.12085 0.07701 5 2PZ 0.00000 0.29177 0.00000 0.00000 0.00000 6 3S 0.96531 0.00000 0.00000 1.58462 -0.20933 7 3PX 0.00000 0.00000 0.43367 0.00000 0.00000 8 3PY 0.60302 0.00000 0.00000 0.54395 1.24402 9 3PZ 0.00000 0.54016 0.00000 0.00000 0.00000 10 4XX 0.00924 0.00000 0.00000 -0.01438 -0.01931 11 4YY -0.00931 0.00000 0.00000 0.00558 -0.00390 12 4ZZ -0.00361 0.00000 0.00000 -0.00317 0.00757 13 4XY 0.00000 0.00000 0.01295 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01690 0.00000 0.00000 0.00000 16 2 C 1S -0.01934 0.00000 -0.07719 0.04457 0.05506 17 2S 0.01912 0.00000 0.11514 -0.06648 -0.15999 18 2PX -0.09660 0.00000 -0.11131 0.01652 0.06670 19 2PY 0.08222 0.00000 0.01652 -0.09223 -0.03851 20 2PZ 0.00000 -0.29177 0.00000 0.00000 0.00000 21 3S 0.48266 0.00000 1.37233 -0.79231 0.20933 22 3PX -0.35417 0.00000 -0.51638 0.04775 1.07736 23 3PY -0.01042 0.00000 0.04775 -0.46124 -0.62201 24 3PZ 0.00000 -0.54016 0.00000 0.00000 0.00000 25 4XX -0.01034 0.00000 0.00537 0.00812 0.00775 26 4YY 0.01030 0.00000 -0.01299 -0.00372 0.01546 27 4ZZ -0.00181 0.00000 -0.00274 0.00158 -0.00757 28 4XY -0.00070 0.00000 -0.00541 0.01060 0.00771 29 4XZ 0.00000 0.01464 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00845 0.00000 0.00000 0.00000 31 3 C 1S 0.01934 0.00000 0.07719 0.04457 -0.05506 32 2S -0.01912 0.00000 -0.11514 -0.06648 0.15999 33 2PX 0.09660 0.00000 0.11131 0.01652 -0.06670 34 2PY 0.08222 0.00000 0.01652 0.09223 -0.03851 35 2PZ 0.00000 0.29177 0.00000 0.00000 0.00000 36 3S -0.48266 0.00000 -1.37233 -0.79231 -0.20933 37 3PX 0.35417 0.00000 0.51638 0.04775 -1.07736 38 3PY -0.01042 0.00000 0.04775 0.46124 -0.62201 39 3PZ 0.00000 0.54016 0.00000 0.00000 0.00000 40 4XX 0.01034 0.00000 -0.00537 0.00812 -0.00775 41 4YY -0.01030 0.00000 0.01299 -0.00372 -0.01546 42 4ZZ 0.00181 0.00000 0.00274 0.00158 0.00757 43 4XY -0.00070 0.00000 -0.00541 -0.01060 0.00771 44 4XZ 0.00000 -0.01464 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00845 0.00000 0.00000 0.00000 46 4 C 1S 0.03868 0.00000 0.00000 -0.08913 0.05506 47 2S -0.03823 0.00000 0.00000 0.13295 -0.15999 48 2PX 0.00000 0.00000 -0.08269 0.00000 0.00000 49 2PY 0.24954 0.00000 0.00000 -0.12085 0.07701 50 2PZ 0.00000 -0.29177 0.00000 0.00000 0.00000 51 3S -0.96531 0.00000 0.00000 1.58462 0.20933 52 3PX 0.00000 0.00000 -0.43367 0.00000 0.00000 53 3PY 0.60302 0.00000 0.00000 -0.54395 1.24402 54 3PZ 0.00000 -0.54016 0.00000 0.00000 0.00000 55 4XX -0.00924 0.00000 0.00000 -0.01438 0.01931 56 4YY 0.00931 0.00000 0.00000 0.00558 0.00390 57 4ZZ 0.00361 0.00000 0.00000 -0.00317 -0.00757 58 4XY 0.00000 0.00000 0.01295 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.01690 0.00000 0.00000 0.00000 61 5 C 1S 0.01934 0.00000 -0.07719 0.04457 -0.05506 62 2S -0.01912 0.00000 0.11514 -0.06648 0.15999 63 2PX -0.09660 0.00000 0.11131 -0.01652 0.06670 64 2PY 0.08222 0.00000 -0.01652 0.09223 -0.03851 65 2PZ 0.00000 0.29177 0.00000 0.00000 0.00000 66 3S -0.48266 0.00000 1.37233 -0.79231 -0.20933 67 3PX -0.35417 0.00000 0.51638 -0.04775 1.07736 68 3PY -0.01042 0.00000 -0.04775 0.46124 -0.62201 69 3PZ 0.00000 0.54016 0.00000 0.00000 0.00000 70 4XX 0.01034 0.00000 0.00537 0.00812 -0.00775 71 4YY -0.01030 0.00000 -0.01299 -0.00372 -0.01546 72 4ZZ 0.00181 0.00000 -0.00274 0.00158 0.00757 73 4XY 0.00070 0.00000 -0.00541 0.01060 -0.00771 74 4XZ 0.00000 0.01464 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00845 0.00000 0.00000 0.00000 76 6 C 1S -0.01934 0.00000 0.07719 0.04457 0.05506 77 2S 0.01912 0.00000 -0.11514 -0.06648 -0.15999 78 2PX 0.09660 0.00000 -0.11131 -0.01652 -0.06670 79 2PY 0.08222 0.00000 -0.01652 -0.09223 -0.03851 80 2PZ 0.00000 -0.29177 0.00000 0.00000 0.00000 81 3S 0.48266 0.00000 -1.37233 -0.79231 0.20933 82 3PX 0.35417 0.00000 -0.51638 -0.04775 -1.07736 83 3PY -0.01042 0.00000 -0.04775 -0.46124 -0.62201 84 3PZ 0.00000 -0.54016 0.00000 0.00000 0.00000 85 4XX -0.01034 0.00000 -0.00537 0.00812 0.00775 86 4YY 0.01030 0.00000 0.01299 -0.00372 0.01546 87 4ZZ -0.00181 0.00000 0.00274 0.00158 -0.00757 88 4XY 0.00070 0.00000 -0.00541 -0.01060 -0.00771 89 4XZ 0.00000 -0.01464 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00845 0.00000 0.00000 0.00000 91 7 H 1S -0.02265 0.00000 0.01388 0.00801 0.04769 92 2S -0.61330 0.00000 1.08979 0.62919 1.21841 93 8 H 1S 0.02265 0.00000 -0.01388 0.00801 -0.04769 94 2S 0.61330 0.00000 -1.08979 0.62919 -1.21841 95 9 H 1S 0.04531 0.00000 0.00000 -0.01603 0.04769 96 2S 1.22660 0.00000 0.00000 -1.25838 1.21841 97 10 H 1S 0.02265 0.00000 0.01388 0.00801 -0.04769 98 2S 0.61330 0.00000 1.08979 0.62919 -1.21841 99 11 H 1S -0.02265 0.00000 -0.01388 0.00801 0.04769 100 2S -0.61330 0.00000 -1.08979 0.62919 1.21841 101 12 H 1S -0.04531 0.00000 0.00000 -0.01603 -0.04769 102 2S -1.22660 0.00000 0.00000 -1.25838 -1.21841 31 32 33 34 35 (E2G)--V (E2G)--V (E1U)--V (E1U)--V (B2U)--V Eigenvalues -- 0.30266 0.30266 0.31914 0.31914 0.47488 1 1 C 1S -0.07300 0.00000 0.00000 -0.05186 0.00000 2 2S 0.08201 0.00000 0.00000 0.04327 0.00000 3 2PX 0.00000 0.01773 0.29256 0.00000 -0.32839 4 2PY -0.26338 0.00000 0.00000 -0.04689 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.93858 0.00000 0.00000 1.95301 0.00000 7 3PX 0.00000 0.85362 1.95263 0.00000 0.50223 8 3PY -1.53290 0.00000 0.00000 -0.19925 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00369 0.00000 0.00000 -0.03655 0.00000 11 4YY -0.00321 0.00000 0.00000 0.03240 0.00000 12 4ZZ -0.00102 0.00000 0.00000 0.00049 0.00000 13 4XY 0.00000 0.03833 0.02698 0.00000 0.04883 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 0.03650 -0.06322 -0.04491 -0.02593 0.00000 17 2S -0.04101 0.07102 0.03747 0.02163 0.00000 18 2PX -0.12172 0.19310 0.10831 -0.10637 0.16420 19 2PY 0.05255 -0.12172 0.10637 -0.23114 0.28440 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.96929 1.67886 1.69136 0.97651 0.00000 22 3PX -1.03339 0.93627 0.63759 -0.75923 -0.25112 23 3PY -0.25699 -1.03339 0.75923 -1.51428 -0.43495 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.02656 0.01149 0.00302 0.02511 0.03662 26 4YY -0.02311 -0.01746 -0.00661 -0.02718 -0.03662 27 4ZZ 0.00051 -0.00088 0.00043 0.00025 0.00000 28 4XY 0.01672 0.00938 -0.03660 -0.00556 0.02441 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 0.03650 0.06322 -0.04491 0.02593 0.00000 32 2S -0.04101 -0.07102 0.03747 -0.02163 0.00000 33 2PX -0.12172 -0.19310 0.10831 0.10637 0.16420 34 2PY -0.05255 -0.12172 -0.10637 -0.23114 -0.28440 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.96929 -1.67886 1.69136 -0.97651 0.00000 37 3PX -1.03339 -0.93627 0.63759 0.75923 -0.25112 38 3PY 0.25699 -1.03339 -0.75923 -1.51428 0.43495 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.02656 -0.01149 0.00302 -0.02511 0.03662 41 4YY -0.02311 0.01746 -0.00661 0.02718 -0.03662 42 4ZZ 0.00051 0.00088 0.00043 -0.00025 0.00000 43 4XY -0.01672 0.00938 0.03660 -0.00556 -0.02441 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 -0.07300 0.00000 0.00000 0.05186 0.00000 47 2S 0.08201 0.00000 0.00000 -0.04327 0.00000 48 2PX 0.00000 -0.01773 0.29256 0.00000 -0.32839 49 2PY 0.26338 0.00000 0.00000 -0.04689 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.93858 0.00000 0.00000 -1.95301 0.00000 52 3PX 0.00000 -0.85362 1.95263 0.00000 0.50223 53 3PY 1.53290 0.00000 0.00000 -0.19925 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00369 0.00000 0.00000 0.03655 0.00000 56 4YY -0.00321 0.00000 0.00000 -0.03240 0.00000 57 4ZZ -0.00102 0.00000 0.00000 -0.00049 0.00000 58 4XY 0.00000 0.03833 -0.02698 0.00000 -0.04883 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 0.03650 -0.06322 0.04491 0.02593 0.00000 62 2S -0.04101 0.07102 -0.03747 -0.02163 0.00000 63 2PX 0.12172 -0.19310 0.10831 -0.10637 0.16420 64 2PY -0.05255 0.12172 0.10637 -0.23114 0.28440 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.96929 1.67886 -1.69136 -0.97651 0.00000 67 3PX 1.03339 -0.93627 0.63759 -0.75923 -0.25112 68 3PY 0.25699 1.03339 0.75923 -1.51428 -0.43495 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.02656 0.01149 -0.00302 -0.02511 -0.03662 71 4YY -0.02311 -0.01746 0.00661 0.02718 0.03662 72 4ZZ 0.00051 -0.00088 -0.00043 -0.00025 0.00000 73 4XY 0.01672 0.00938 0.03660 0.00556 -0.02441 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 0.03650 0.06322 0.04491 -0.02593 0.00000 77 2S -0.04101 -0.07102 -0.03747 0.02163 0.00000 78 2PX 0.12172 0.19310 0.10831 0.10637 0.16420 79 2PY 0.05255 0.12172 -0.10637 -0.23114 -0.28440 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.96929 -1.67886 -1.69136 0.97651 0.00000 82 3PX 1.03339 0.93627 0.63759 0.75923 -0.25112 83 3PY -0.25699 1.03339 -0.75923 -1.51428 0.43495 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.02656 -0.01149 -0.00302 0.02511 -0.03662 86 4YY -0.02311 0.01746 0.00661 -0.02718 0.03662 87 4ZZ 0.00051 0.00088 -0.00043 0.00025 0.00000 88 4XY -0.01672 0.00938 -0.03660 0.00556 0.02441 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 -0.00973 -0.01685 -0.12152 0.07016 0.00000 92 2S -0.48200 -0.83485 0.14086 -0.08133 0.00000 93 8 H 1S -0.00973 0.01685 -0.12152 -0.07016 0.00000 94 2S -0.48200 0.83485 0.14086 0.08133 0.00000 95 9 H 1S 0.01946 0.00000 0.00000 -0.14032 0.00000 96 2S 0.96400 0.00000 0.00000 0.16265 0.00000 97 10 H 1S -0.00973 -0.01685 0.12152 -0.07016 0.00000 98 2S -0.48200 -0.83485 -0.14086 0.08133 0.00000 99 11 H 1S -0.00973 0.01685 0.12152 0.07016 0.00000 100 2S -0.48200 0.83485 -0.14086 -0.08133 0.00000 101 12 H 1S 0.01946 0.00000 0.00000 0.14032 0.00000 102 2S 0.96400 0.00000 0.00000 -0.16265 0.00000 36 37 38 39 40 (A2U)--V (B1U)--V (A1G)--V (A2G)--V (A1G)--V Eigenvalues -- 0.52732 0.54905 0.55028 0.56398 0.59251 1 1 C 1S 0.00000 -0.10967 -0.00219 0.00000 -0.01195 2 2S 0.00000 0.10575 0.31803 0.00000 -0.43329 3 2PX 0.00000 0.00000 0.00000 0.30497 0.00000 4 2PY 0.00000 -0.17946 -0.23565 0.00000 0.01147 5 2PZ 0.42498 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 3.74392 -0.24471 0.00000 0.53561 7 3PX 0.00000 0.00000 0.00000 3.31056 0.00000 8 3PY 0.00000 -2.83289 0.20216 0.00000 0.13255 9 3PZ -0.30527 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00216 0.08503 0.00000 -0.02944 11 4YY 0.00000 -0.01578 -0.04055 0.00000 -0.09250 12 4ZZ 0.00000 0.01980 0.00244 0.00000 0.03126 13 4XY 0.00000 0.00000 0.00000 0.01893 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01552 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.10967 -0.00219 0.00000 -0.01195 17 2S 0.00000 -0.10575 0.31803 0.00000 -0.43329 18 2PX 0.00000 -0.15542 0.20408 0.15249 -0.00993 19 2PY 0.00000 0.08973 -0.11783 0.26411 0.00573 20 2PZ 0.42498 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -3.74392 -0.24471 0.00000 0.53561 22 3PX 0.00000 -2.45336 -0.17508 1.65528 -0.11479 23 3PY 0.00000 1.41645 0.10108 2.86703 0.06628 24 3PZ -0.30527 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.01238 -0.00916 -0.01420 -0.07673 26 4YY 0.00000 0.00556 0.05363 0.01420 -0.04521 27 4ZZ 0.00000 -0.01980 0.00244 0.00000 0.03126 28 4XY 0.00000 -0.00681 0.06279 -0.00947 0.03153 29 4XZ 0.01344 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00776 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.10967 -0.00219 0.00000 -0.01195 32 2S 0.00000 0.10575 0.31803 0.00000 -0.43329 33 2PX 0.00000 0.15542 0.20408 -0.15249 -0.00993 34 2PY 0.00000 0.08973 0.11783 0.26411 -0.00573 35 2PZ 0.42498 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 3.74392 -0.24471 0.00000 0.53561 37 3PX 0.00000 2.45336 -0.17508 -1.65528 -0.11479 38 3PY 0.00000 1.41645 -0.10108 2.86703 -0.06628 39 3PZ -0.30527 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.01238 -0.00916 0.01420 -0.07673 41 4YY 0.00000 -0.00556 0.05363 -0.01420 -0.04521 42 4ZZ 0.00000 0.01980 0.00244 0.00000 0.03126 43 4XY 0.00000 -0.00681 -0.06279 -0.00947 -0.03153 44 4XZ 0.01344 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00776 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.10967 -0.00219 0.00000 -0.01195 47 2S 0.00000 -0.10575 0.31803 0.00000 -0.43329 48 2PX 0.00000 0.00000 0.00000 -0.30497 0.00000 49 2PY 0.00000 -0.17946 0.23565 0.00000 -0.01147 50 2PZ 0.42498 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -3.74392 -0.24471 0.00000 0.53561 52 3PX 0.00000 0.00000 0.00000 -3.31056 0.00000 53 3PY 0.00000 -2.83289 -0.20216 0.00000 -0.13255 54 3PZ -0.30527 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00216 0.08503 0.00000 -0.02944 56 4YY 0.00000 0.01578 -0.04055 0.00000 -0.09250 57 4ZZ 0.00000 -0.01980 0.00244 0.00000 0.03126 58 4XY 0.00000 0.00000 0.00000 0.01893 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.01552 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.10967 -0.00219 0.00000 -0.01195 62 2S 0.00000 0.10575 0.31803 0.00000 -0.43329 63 2PX 0.00000 -0.15542 -0.20408 -0.15249 0.00993 64 2PY 0.00000 0.08973 0.11783 -0.26411 -0.00573 65 2PZ 0.42498 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 3.74392 -0.24471 0.00000 0.53561 67 3PX 0.00000 -2.45336 0.17508 -1.65528 0.11479 68 3PY 0.00000 1.41645 -0.10108 -2.86703 -0.06628 69 3PZ -0.30527 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.01238 -0.00916 -0.01420 -0.07673 71 4YY 0.00000 -0.00556 0.05363 0.01420 -0.04521 72 4ZZ 0.00000 0.01980 0.00244 0.00000 0.03126 73 4XY 0.00000 0.00681 0.06279 -0.00947 0.03153 74 4XZ -0.01344 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00776 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.10967 -0.00219 0.00000 -0.01195 77 2S 0.00000 -0.10575 0.31803 0.00000 -0.43329 78 2PX 0.00000 0.15542 -0.20408 0.15249 0.00993 79 2PY 0.00000 0.08973 -0.11783 -0.26411 0.00573 80 2PZ 0.42498 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -3.74392 -0.24471 0.00000 0.53561 82 3PX 0.00000 2.45336 0.17508 1.65528 0.11479 83 3PY 0.00000 1.41645 0.10108 -2.86703 0.06628 84 3PZ -0.30527 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.01238 -0.00916 0.01420 -0.07673 86 4YY 0.00000 0.00556 0.05363 -0.01420 -0.04521 87 4ZZ 0.00000 -0.01980 0.00244 0.00000 0.03126 88 4XY 0.00000 0.00681 -0.06279 -0.00947 -0.03153 89 4XZ -0.01344 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00776 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.16109 -0.20445 0.00000 -0.30711 92 2S 0.00000 -1.16002 0.19284 0.00000 -0.02452 93 8 H 1S 0.00000 -0.16109 -0.20445 0.00000 -0.30711 94 2S 0.00000 1.16002 0.19284 0.00000 -0.02452 95 9 H 1S 0.00000 0.16109 -0.20445 0.00000 -0.30711 96 2S 0.00000 -1.16002 0.19284 0.00000 -0.02452 97 10 H 1S 0.00000 -0.16109 -0.20445 0.00000 -0.30711 98 2S 0.00000 1.16002 0.19284 0.00000 -0.02452 99 11 H 1S 0.00000 0.16109 -0.20445 0.00000 -0.30711 100 2S 0.00000 -1.16002 0.19284 0.00000 -0.02452 101 12 H 1S 0.00000 -0.16109 -0.20445 0.00000 -0.30711 102 2S 0.00000 1.16002 0.19284 0.00000 -0.02452 41 42 43 44 45 (E1G)--V (E1G)--V (E2G)--V (E2G)--V (E1U)--V Eigenvalues -- 0.60203 0.60203 0.60207 0.60207 0.62680 1 1 C 1S 0.00000 0.00000 0.00000 -0.06920 0.00000 2 2S 0.00000 0.00000 0.00000 0.08628 0.00000 3 2PX 0.00000 0.00000 -0.52515 0.00000 -0.46705 4 2PY 0.00000 0.00000 0.00000 -0.21498 0.00000 5 2PZ 0.00000 0.60586 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.17831 0.00000 7 3PX 0.00000 0.00000 0.60873 0.00000 0.61465 8 3PY 0.00000 0.00000 0.00000 0.06004 0.00000 9 3PZ 0.00000 -0.60461 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.10009 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.03879 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.05942 0.00000 13 4XY 0.00000 0.00000 -0.02260 0.00000 -0.03177 14 4XZ -0.03245 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.04783 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.05993 0.03460 0.03917 17 2S 0.00000 0.00000 -0.07472 -0.04314 0.36359 18 2PX 0.00000 0.00000 -0.02995 -0.32048 -0.09655 19 2PY 0.00000 0.00000 0.32048 -0.34012 -0.21391 20 2PZ 0.52469 0.30293 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.15442 0.08915 -0.26111 22 3PX 0.00000 0.00000 -0.10715 0.28959 0.15728 23 3PY 0.00000 0.00000 -0.28959 0.44154 0.26406 24 3PZ -0.52361 -0.30230 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.03839 0.04174 0.09351 26 4YY 0.00000 0.00000 0.08188 0.02770 0.07520 27 4ZZ 0.00000 0.00000 -0.05146 -0.02971 -0.04804 28 4XY 0.00000 0.00000 0.02089 0.02511 0.01347 29 4XZ 0.02776 0.03476 0.00000 0.00000 0.00000 30 4YZ -0.03476 0.01238 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.05993 0.03460 0.03917 32 2S 0.00000 0.00000 0.07472 -0.04314 0.36359 33 2PX 0.00000 0.00000 0.02995 -0.32048 -0.09655 34 2PY 0.00000 0.00000 0.32048 0.34012 0.21391 35 2PZ 0.52469 -0.30293 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.15442 0.08915 -0.26111 37 3PX 0.00000 0.00000 0.10715 0.28959 0.15728 38 3PY 0.00000 0.00000 -0.28959 -0.44154 -0.26406 39 3PZ -0.52361 0.30230 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.03839 0.04174 0.09351 41 4YY 0.00000 0.00000 -0.08188 0.02770 0.07520 42 4ZZ 0.00000 0.00000 0.05146 -0.02971 -0.04804 43 4XY 0.00000 0.00000 0.02089 -0.02511 -0.01347 44 4XZ 0.02776 -0.03476 0.00000 0.00000 0.00000 45 4YZ 0.03476 0.01238 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 -0.06920 0.00000 47 2S 0.00000 0.00000 0.00000 0.08628 0.00000 48 2PX 0.00000 0.00000 0.52515 0.00000 -0.46705 49 2PY 0.00000 0.00000 0.00000 0.21498 0.00000 50 2PZ 0.00000 -0.60586 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.17831 0.00000 52 3PX 0.00000 0.00000 -0.60873 0.00000 0.61465 53 3PY 0.00000 0.00000 0.00000 -0.06004 0.00000 54 3PZ 0.00000 0.60461 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.10009 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.03879 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.05942 0.00000 58 4XY 0.00000 0.00000 -0.02260 0.00000 0.03177 59 4XZ -0.03245 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.04783 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.05993 0.03460 -0.03917 62 2S 0.00000 0.00000 -0.07472 -0.04314 -0.36359 63 2PX 0.00000 0.00000 0.02995 0.32048 -0.09655 64 2PY 0.00000 0.00000 -0.32048 0.34012 -0.21391 65 2PZ -0.52469 -0.30293 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.15442 0.08915 0.26111 67 3PX 0.00000 0.00000 0.10715 -0.28959 0.15728 68 3PY 0.00000 0.00000 0.28959 -0.44154 0.26406 69 3PZ 0.52361 0.30230 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.03839 0.04174 -0.09351 71 4YY 0.00000 0.00000 0.08188 0.02770 -0.07520 72 4ZZ 0.00000 0.00000 -0.05146 -0.02971 0.04804 73 4XY 0.00000 0.00000 0.02089 0.02511 -0.01347 74 4XZ 0.02776 0.03476 0.00000 0.00000 0.00000 75 4YZ -0.03476 0.01238 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.05993 0.03460 -0.03917 77 2S 0.00000 0.00000 0.07472 -0.04314 -0.36359 78 2PX 0.00000 0.00000 -0.02995 0.32048 -0.09655 79 2PY 0.00000 0.00000 -0.32048 -0.34012 0.21391 80 2PZ -0.52469 0.30293 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 -0.15442 0.08915 0.26111 82 3PX 0.00000 0.00000 -0.10715 -0.28959 0.15728 83 3PY 0.00000 0.00000 0.28959 0.44154 -0.26406 84 3PZ 0.52361 -0.30230 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 -0.03839 0.04174 -0.09351 86 4YY 0.00000 0.00000 -0.08188 0.02770 -0.07520 87 4ZZ 0.00000 0.00000 0.05146 -0.02971 0.04804 88 4XY 0.00000 0.00000 0.02089 -0.02511 0.01347 89 4XZ 0.02776 -0.03476 0.00000 0.00000 0.00000 90 4YZ 0.03476 0.01238 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.21082 0.12172 -0.26670 92 2S 0.00000 0.00000 0.05465 -0.03155 -0.02900 93 8 H 1S 0.00000 0.00000 0.21082 0.12172 -0.26670 94 2S 0.00000 0.00000 -0.05465 -0.03155 -0.02900 95 9 H 1S 0.00000 0.00000 0.00000 -0.24344 0.00000 96 2S 0.00000 0.00000 0.00000 0.06310 0.00000 97 10 H 1S 0.00000 0.00000 -0.21082 0.12172 0.26670 98 2S 0.00000 0.00000 0.05465 -0.03155 0.02900 99 11 H 1S 0.00000 0.00000 0.21082 0.12172 0.26670 100 2S 0.00000 0.00000 -0.05465 -0.03155 0.02900 101 12 H 1S 0.00000 0.00000 0.00000 -0.24344 0.00000 102 2S 0.00000 0.00000 0.00000 0.06310 0.00000 46 47 48 49 50 (E1U)--V (E2U)--V (E2U)--V (B2G)--V (E2G)--V Eigenvalues -- 0.62680 0.66754 0.66754 0.74486 0.84002 1 1 C 1S -0.04523 0.00000 0.00000 0.00000 0.03386 2 2S -0.41984 0.00000 0.00000 0.00000 -0.07849 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.02695 0.00000 0.00000 0.00000 -0.62893 5 2PZ 0.00000 -0.62998 0.00000 -0.44730 0.00000 6 3S 0.30150 0.00000 0.00000 0.00000 -0.82605 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00483 0.00000 0.00000 0.00000 2.53586 9 3PZ 0.00000 1.03824 0.00000 1.17422 0.00000 10 4XX -0.10378 0.00000 0.00000 0.00000 -0.05634 11 4YY -0.09102 0.00000 0.00000 0.00000 0.04374 12 4ZZ 0.05547 0.00000 0.00000 0.00000 -0.02803 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02632 0.00000 0.00000 15 4YZ 0.00000 0.01435 0.00000 -0.00059 0.00000 16 2 C 1S -0.02262 0.00000 0.00000 0.00000 -0.01693 17 2S -0.20992 0.00000 0.00000 0.00000 0.03925 18 2PX -0.21391 0.00000 0.00000 0.00000 -0.26284 19 2PY -0.34355 0.00000 0.00000 0.00000 0.17369 20 2PZ 0.00000 0.31499 -0.54558 0.44730 0.00000 21 3S 0.15075 0.00000 0.00000 0.00000 0.41302 22 3PX 0.26406 0.00000 0.00000 0.00000 1.17731 23 3PY 0.46219 0.00000 0.00000 0.00000 -0.49669 24 3PZ 0.00000 -0.51912 0.89915 -1.17422 0.00000 25 4XX -0.02647 0.00000 0.00000 0.00000 0.03691 26 4YY -0.07093 0.00000 0.00000 0.00000 -0.03061 27 4ZZ 0.02774 0.00000 0.00000 0.00000 0.01401 28 4XY 0.01057 0.00000 0.00000 0.00000 0.05587 29 4XZ 0.00000 -0.00518 -0.01734 -0.00051 0.00000 30 4YZ 0.00000 -0.02333 -0.00518 0.00029 0.00000 31 3 C 1S 0.02262 0.00000 0.00000 0.00000 -0.01693 32 2S 0.20992 0.00000 0.00000 0.00000 0.03925 33 2PX 0.21391 0.00000 0.00000 0.00000 -0.26284 34 2PY -0.34355 0.00000 0.00000 0.00000 -0.17369 35 2PZ 0.00000 0.31499 0.54558 -0.44730 0.00000 36 3S -0.15075 0.00000 0.00000 0.00000 0.41302 37 3PX -0.26406 0.00000 0.00000 0.00000 1.17731 38 3PY 0.46219 0.00000 0.00000 0.00000 0.49669 39 3PZ 0.00000 -0.51912 -0.89915 1.17422 0.00000 40 4XX 0.02647 0.00000 0.00000 0.00000 0.03691 41 4YY 0.07093 0.00000 0.00000 0.00000 -0.03061 42 4ZZ -0.02774 0.00000 0.00000 0.00000 0.01401 43 4XY 0.01057 0.00000 0.00000 0.00000 -0.05587 44 4XZ 0.00000 -0.00518 0.01734 0.00051 0.00000 45 4YZ 0.00000 0.02333 -0.00518 0.00029 0.00000 46 4 C 1S 0.04523 0.00000 0.00000 0.00000 0.03386 47 2S 0.41984 0.00000 0.00000 0.00000 -0.07849 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.02695 0.00000 0.00000 0.00000 0.62893 50 2PZ 0.00000 -0.62998 0.00000 0.44730 0.00000 51 3S -0.30150 0.00000 0.00000 0.00000 -0.82605 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00483 0.00000 0.00000 0.00000 -2.53586 54 3PZ 0.00000 1.03824 0.00000 -1.17422 0.00000 55 4XX 0.10378 0.00000 0.00000 0.00000 -0.05634 56 4YY 0.09102 0.00000 0.00000 0.00000 0.04374 57 4ZZ -0.05547 0.00000 0.00000 0.00000 -0.02803 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.02632 0.00000 0.00000 60 4YZ 0.00000 -0.01435 0.00000 -0.00059 0.00000 61 5 C 1S 0.02262 0.00000 0.00000 0.00000 -0.01693 62 2S 0.20992 0.00000 0.00000 0.00000 0.03925 63 2PX -0.21391 0.00000 0.00000 0.00000 0.26284 64 2PY -0.34355 0.00000 0.00000 0.00000 -0.17369 65 2PZ 0.00000 0.31499 -0.54558 -0.44730 0.00000 66 3S -0.15075 0.00000 0.00000 0.00000 0.41302 67 3PX 0.26406 0.00000 0.00000 0.00000 -1.17731 68 3PY 0.46219 0.00000 0.00000 0.00000 0.49669 69 3PZ 0.00000 -0.51912 0.89915 1.17422 0.00000 70 4XX 0.02647 0.00000 0.00000 0.00000 0.03691 71 4YY 0.07093 0.00000 0.00000 0.00000 -0.03061 72 4ZZ -0.02774 0.00000 0.00000 0.00000 0.01401 73 4XY -0.01057 0.00000 0.00000 0.00000 0.05587 74 4XZ 0.00000 0.00518 0.01734 -0.00051 0.00000 75 4YZ 0.00000 0.02333 0.00518 0.00029 0.00000 76 6 C 1S -0.02262 0.00000 0.00000 0.00000 -0.01693 77 2S -0.20992 0.00000 0.00000 0.00000 0.03925 78 2PX 0.21391 0.00000 0.00000 0.00000 0.26284 79 2PY -0.34355 0.00000 0.00000 0.00000 0.17369 80 2PZ 0.00000 0.31499 0.54558 0.44730 0.00000 81 3S 0.15075 0.00000 0.00000 0.00000 0.41302 82 3PX -0.26406 0.00000 0.00000 0.00000 -1.17731 83 3PY 0.46219 0.00000 0.00000 0.00000 -0.49669 84 3PZ 0.00000 -0.51912 -0.89915 -1.17422 0.00000 85 4XX -0.02647 0.00000 0.00000 0.00000 0.03691 86 4YY -0.07093 0.00000 0.00000 0.00000 -0.03061 87 4ZZ 0.02774 0.00000 0.00000 0.00000 0.01401 88 4XY -0.01057 0.00000 0.00000 0.00000 -0.05587 89 4XZ 0.00000 0.00518 -0.01734 0.00051 0.00000 90 4YZ 0.00000 -0.02333 0.00518 0.00029 0.00000 91 7 H 1S -0.15398 0.00000 0.00000 0.00000 -0.18944 92 2S -0.01674 0.00000 0.00000 0.00000 0.86519 93 8 H 1S 0.15398 0.00000 0.00000 0.00000 -0.18944 94 2S 0.01674 0.00000 0.00000 0.00000 0.86519 95 9 H 1S 0.30795 0.00000 0.00000 0.00000 0.37889 96 2S 0.03348 0.00000 0.00000 0.00000 -1.73039 97 10 H 1S 0.15398 0.00000 0.00000 0.00000 -0.18944 98 2S 0.01674 0.00000 0.00000 0.00000 0.86519 99 11 H 1S -0.15398 0.00000 0.00000 0.00000 -0.18944 100 2S -0.01674 0.00000 0.00000 0.00000 0.86519 101 12 H 1S -0.30795 0.00000 0.00000 0.00000 0.37889 102 2S -0.03348 0.00000 0.00000 0.00000 -1.73039 51 52 53 54 55 (E2G)--V (B1U)--V (E1U)--V (E1U)--V (E1U)--V Eigenvalues -- 0.84002 0.84112 0.86502 0.86502 0.93905 1 1 C 1S 0.00000 0.00625 0.00000 0.02709 0.00000 2 2S 0.00000 0.02190 0.00000 -0.30851 0.00000 3 2PX 0.02194 0.00000 0.10646 0.00000 -0.48160 4 2PY 0.00000 -0.53292 0.00000 -0.50857 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -2.64613 0.00000 0.19684 0.00000 7 3PX 0.18303 0.00000 -0.82236 0.00000 2.84911 8 3PY 0.00000 3.24973 0.00000 1.15480 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.04977 0.00000 -0.10313 0.00000 11 4YY 0.00000 -0.04185 0.00000 0.12698 0.00000 12 4ZZ 0.00000 0.02100 0.00000 -0.05674 0.00000 13 4XY -0.07124 0.00000 0.03519 0.00000 -0.07508 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 -0.02933 -0.00625 0.02346 0.01354 -0.01303 17 2S 0.06798 -0.02190 -0.26718 -0.15426 -0.76159 18 2PX -0.47718 -0.46152 0.40804 0.17412 -0.07382 19 2PY 0.26284 0.26646 -0.17412 -0.20699 -0.23543 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.71538 2.64613 0.17047 0.09842 3.11955 22 3PX 1.85614 2.81435 -1.07169 -0.14395 0.63177 23 3PY -1.17731 -1.62487 0.14395 0.90547 1.28018 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.04293 0.04383 0.04695 0.05758 -0.05938 26 4YY 0.05384 0.04779 -0.02629 -0.04566 -0.05497 27 4ZZ 0.02427 -0.02100 -0.04914 -0.02837 0.00765 28 4XY 0.02553 0.00396 -0.10844 -0.04229 0.07949 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 0.02933 0.00625 0.02346 -0.01354 -0.01303 32 2S -0.06798 0.02190 -0.26718 0.15426 -0.76159 33 2PX 0.47718 0.46152 0.40804 -0.17412 -0.07382 34 2PY 0.26284 0.26646 0.17412 -0.20699 0.23543 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.71538 -2.64613 0.17047 -0.09842 3.11955 37 3PX -1.85614 -2.81435 -1.07169 0.14395 0.63177 38 3PY -1.17731 -1.62487 -0.14395 0.90547 -1.28018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.04293 -0.04383 0.04695 -0.05758 -0.05938 41 4YY -0.05384 -0.04779 -0.02629 0.04566 -0.05497 42 4ZZ -0.02427 0.02100 -0.04914 0.02837 0.00765 43 4XY 0.02553 0.00396 0.10844 -0.04229 -0.07949 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 -0.00625 0.00000 -0.02709 0.00000 47 2S 0.00000 -0.02190 0.00000 0.30851 0.00000 48 2PX -0.02194 0.00000 0.10646 0.00000 -0.48160 49 2PY 0.00000 -0.53292 0.00000 -0.50857 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 2.64613 0.00000 -0.19684 0.00000 52 3PX -0.18303 0.00000 -0.82236 0.00000 2.84911 53 3PY 0.00000 3.24973 0.00000 1.15480 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.04977 0.00000 0.10313 0.00000 56 4YY 0.00000 0.04185 0.00000 -0.12698 0.00000 57 4ZZ 0.00000 -0.02100 0.00000 0.05674 0.00000 58 4XY -0.07124 0.00000 -0.03519 0.00000 0.07508 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 -0.02933 0.00625 -0.02346 -0.01354 0.01303 62 2S 0.06798 0.02190 0.26718 0.15426 0.76159 63 2PX 0.47718 -0.46152 0.40804 0.17412 -0.07382 64 2PY -0.26284 0.26646 -0.17412 -0.20699 -0.23543 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.71538 -2.64613 -0.17047 -0.09842 -3.11955 67 3PX -1.85614 2.81435 -1.07169 -0.14395 0.63177 68 3PY 1.17731 -1.62487 0.14395 0.90547 1.28018 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.04293 -0.04383 -0.04695 -0.05758 0.05938 71 4YY 0.05384 -0.04779 0.02629 0.04566 0.05497 72 4ZZ 0.02427 0.02100 0.04914 0.02837 -0.00765 73 4XY 0.02553 -0.00396 0.10844 0.04229 -0.07949 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 0.02933 -0.00625 -0.02346 0.01354 0.01303 77 2S -0.06798 -0.02190 0.26718 -0.15426 0.76159 78 2PX -0.47718 0.46152 0.40804 -0.17412 -0.07382 79 2PY -0.26284 0.26646 0.17412 -0.20699 0.23543 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.71538 2.64613 -0.17047 0.09842 -3.11955 82 3PX 1.85614 -2.81435 -1.07169 0.14395 0.63177 83 3PY 1.17731 -1.62487 -0.14395 0.90547 -1.28018 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.04293 0.04383 -0.04695 0.05758 0.05938 86 4YY -0.05384 0.04779 0.02629 -0.04566 0.05497 87 4ZZ -0.02427 -0.02100 0.04914 -0.02837 -0.00765 88 4XY 0.02553 -0.00396 -0.10844 0.04229 0.07949 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 0.32813 -0.10732 -0.36340 0.20981 0.06098 92 2S -1.49856 1.46860 1.16264 -0.67125 0.34612 93 8 H 1S -0.32813 0.10732 -0.36340 -0.20981 0.06098 94 2S 1.49856 -1.46860 1.16264 0.67125 0.34612 95 9 H 1S 0.00000 -0.10732 0.00000 -0.41961 0.00000 96 2S 0.00000 1.46860 0.00000 1.34251 0.00000 97 10 H 1S 0.32813 0.10732 0.36340 -0.20981 -0.06098 98 2S -1.49856 -1.46860 -1.16264 0.67125 -0.34612 99 11 H 1S -0.32813 -0.10732 0.36340 0.20981 -0.06098 100 2S 1.49856 1.46860 -1.16264 -0.67125 -0.34612 101 12 H 1S 0.00000 0.10732 0.00000 0.41961 0.00000 102 2S 0.00000 -1.46860 0.00000 -1.34251 0.00000 56 57 58 59 60 (E1U)--V (A1G)--V (A2G)--V (E2G)--V (E2G)--V Eigenvalues -- 0.93905 0.94062 0.95799 1.08261 1.08261 1 1 C 1S -0.01504 -0.00196 0.00000 -0.03986 0.00000 2 2S -0.87941 -0.36560 0.00000 -1.13671 0.00000 3 2PX 0.00000 0.00000 -0.52108 0.00000 -0.15394 4 2PY -0.06211 -0.39973 0.00000 -0.05989 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 3.60215 0.88430 0.00000 4.28093 0.00000 7 3PX 0.00000 0.00000 4.31873 0.00000 1.10412 8 3PY 0.10734 0.57270 0.00000 0.06674 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00409 -0.06704 0.00000 0.00028 0.00000 11 4YY -0.13613 0.04131 0.00000 -0.14664 0.00000 12 4ZZ 0.00884 -0.03277 0.00000 0.00570 0.00000 13 4XY 0.00000 0.00000 -0.07581 0.00000 -0.06451 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 -0.00752 -0.00196 0.00000 0.01993 -0.03452 17 2S -0.43970 -0.36560 0.00000 0.56836 -0.98442 18 2PX 0.23543 0.34618 -0.26054 0.04072 0.08340 19 2PY 0.34567 -0.19986 -0.45126 0.13043 0.04072 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 1.80108 0.88430 0.00000 -2.14046 3.70739 22 3PX -1.28018 -0.49597 2.15937 -0.44920 -0.32609 23 3PY -2.11000 0.28635 3.74013 -0.84478 -0.44920 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.09931 0.01422 0.05686 0.01305 -0.11938 26 4YY 0.03328 -0.03995 -0.05686 0.06013 -0.00737 27 4ZZ 0.00442 -0.03277 0.00000 -0.00285 0.00494 28 4XY 0.00254 -0.05418 0.03790 -0.06467 0.04749 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 0.00752 -0.00196 0.00000 0.01993 0.03452 32 2S 0.43970 -0.36560 0.00000 0.56836 0.98442 33 2PX -0.23543 0.34618 0.26054 0.04072 -0.08340 34 2PY 0.34567 0.19986 -0.45126 -0.13043 0.04072 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.80108 0.88430 0.00000 -2.14046 -3.70739 37 3PX 1.28018 -0.49597 -2.15937 -0.44920 0.32609 38 3PY -2.11000 -0.28635 3.74013 0.84478 -0.44920 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.09931 0.01422 -0.05686 0.01305 0.11938 41 4YY -0.03328 -0.03995 0.05686 0.06013 0.00737 42 4ZZ -0.00442 -0.03277 0.00000 -0.00285 -0.00494 43 4XY 0.00254 0.05418 0.03790 0.06467 0.04749 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 0.01504 -0.00196 0.00000 -0.03986 0.00000 47 2S 0.87941 -0.36560 0.00000 -1.13671 0.00000 48 2PX 0.00000 0.00000 0.52108 0.00000 0.15394 49 2PY -0.06211 0.39973 0.00000 0.05989 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -3.60215 0.88430 0.00000 4.28093 0.00000 52 3PX 0.00000 0.00000 -4.31873 0.00000 -1.10412 53 3PY 0.10734 -0.57270 0.00000 -0.06674 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00409 -0.06704 0.00000 0.00028 0.00000 56 4YY 0.13613 0.04131 0.00000 -0.14664 0.00000 57 4ZZ -0.00884 -0.03277 0.00000 0.00570 0.00000 58 4XY 0.00000 0.00000 -0.07581 0.00000 -0.06451 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 0.00752 -0.00196 0.00000 0.01993 -0.03452 62 2S 0.43970 -0.36560 0.00000 0.56836 -0.98442 63 2PX 0.23543 -0.34618 0.26054 -0.04072 -0.08340 64 2PY 0.34567 0.19986 0.45126 -0.13043 -0.04072 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.80108 0.88430 0.00000 -2.14046 3.70739 67 3PX -1.28018 0.49597 -2.15937 0.44920 0.32609 68 3PY -2.11000 -0.28635 -3.74013 0.84478 0.44920 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.09931 0.01422 0.05686 0.01305 -0.11938 71 4YY -0.03328 -0.03995 -0.05686 0.06013 -0.00737 72 4ZZ -0.00442 -0.03277 0.00000 -0.00285 0.00494 73 4XY -0.00254 -0.05418 0.03790 -0.06467 0.04749 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 -0.00752 -0.00196 0.00000 0.01993 0.03452 77 2S -0.43970 -0.36560 0.00000 0.56836 0.98442 78 2PX -0.23543 -0.34618 -0.26054 -0.04072 0.08340 79 2PY 0.34567 -0.19986 0.45126 0.13043 -0.04072 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 1.80108 0.88430 0.00000 -2.14046 -3.70739 82 3PX 1.28018 0.49597 2.15937 0.44920 -0.32609 83 3PY -2.11000 0.28635 -3.74013 -0.84478 0.44920 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.09931 0.01422 -0.05686 0.01305 0.11938 86 4YY 0.03328 -0.03995 0.05686 0.06013 0.00737 87 4ZZ 0.00442 -0.03277 0.00000 -0.00285 -0.00494 88 4XY -0.00254 0.05418 0.03790 0.06467 0.04749 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 -0.03521 0.26571 0.00000 0.14600 0.25288 92 2S -0.19983 -0.84985 0.00000 0.28730 0.49761 93 8 H 1S 0.03521 0.26571 0.00000 0.14600 -0.25288 94 2S 0.19983 -0.84985 0.00000 0.28730 -0.49761 95 9 H 1S 0.07042 0.26571 0.00000 -0.29200 0.00000 96 2S 0.39967 -0.84985 0.00000 -0.57459 0.00000 97 10 H 1S 0.03521 0.26571 0.00000 0.14600 0.25288 98 2S 0.19983 -0.84985 0.00000 0.28730 0.49761 99 11 H 1S -0.03521 0.26571 0.00000 0.14600 -0.25288 100 2S -0.19983 -0.84985 0.00000 0.28730 -0.49761 101 12 H 1S -0.07042 0.26571 0.00000 -0.29200 0.00000 102 2S -0.39967 -0.84985 0.00000 -0.57459 0.00000 61 62 63 64 65 (E1U)--V (E1U)--V (B1U)--V (B1G)--V (A2U)--V Eigenvalues -- 1.14241 1.14241 1.20101 1.26189 1.39628 1 1 C 1S 0.00000 -0.00044 -0.01129 0.00000 0.00000 2 2S 0.00000 0.34512 -0.58072 0.00000 0.00000 3 2PX 0.00558 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.47316 0.06665 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05447 6 3S 0.00000 1.66756 0.78769 0.00000 0.00000 7 3PX 1.67057 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.54534 1.26647 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01204 10 4XX 0.00000 0.12883 -0.01062 0.00000 0.00000 11 4YY 0.00000 -0.04864 -0.09048 0.00000 0.00000 12 4ZZ 0.00000 -0.04904 0.02333 0.00000 0.00000 13 4XY 0.05260 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.33885 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.37042 16 2 C 1S -0.00038 -0.00022 0.01129 0.00000 0.00000 17 2S 0.29888 0.17256 0.58072 0.00000 0.00000 18 2PX 0.35627 0.20247 0.05772 0.00000 0.00000 19 2PY -0.20247 -0.12248 -0.03333 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.05447 21 3S 1.44415 0.83378 -0.78769 0.00000 0.00000 22 3PX -0.74136 -1.39253 1.09679 0.00000 0.00000 23 3PY 1.39253 -0.86660 -0.63323 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01204 25 4XX -0.02343 0.03203 0.07051 0.00000 0.00000 26 4YY 0.09287 0.00807 0.03059 0.00000 0.00000 27 4ZZ -0.04247 -0.02452 -0.02333 0.00000 0.00000 28 4XY 0.06370 0.06714 -0.03993 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.16943 -0.32079 30 4YZ 0.00000 0.00000 0.00000 -0.29346 0.18521 31 3 C 1S -0.00038 0.00022 -0.01129 0.00000 0.00000 32 2S 0.29888 -0.17256 -0.58072 0.00000 0.00000 33 2PX 0.35627 -0.20247 -0.05772 0.00000 0.00000 34 2PY 0.20247 -0.12248 -0.03333 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.05447 36 3S 1.44415 -0.83378 0.78769 0.00000 0.00000 37 3PX -0.74136 1.39253 -1.09679 0.00000 0.00000 38 3PY -1.39253 -0.86660 -0.63323 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01204 40 4XX -0.02343 -0.03203 -0.07051 0.00000 0.00000 41 4YY 0.09287 -0.00807 -0.03059 0.00000 0.00000 42 4ZZ -0.04247 0.02452 0.02333 0.00000 0.00000 43 4XY -0.06370 0.06714 -0.03993 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.16943 -0.32079 45 4YZ 0.00000 0.00000 0.00000 0.29346 -0.18521 46 4 C 1S 0.00000 0.00044 0.01129 0.00000 0.00000 47 2S 0.00000 -0.34512 0.58072 0.00000 0.00000 48 2PX 0.00558 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.47316 0.06665 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.05447 51 3S 0.00000 -1.66756 -0.78769 0.00000 0.00000 52 3PX 1.67057 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 1.54534 1.26647 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01204 55 4XX 0.00000 -0.12883 0.01062 0.00000 0.00000 56 4YY 0.00000 0.04864 0.09048 0.00000 0.00000 57 4ZZ 0.00000 0.04904 -0.02333 0.00000 0.00000 58 4XY -0.05260 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.33885 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.37042 61 5 C 1S 0.00038 0.00022 -0.01129 0.00000 0.00000 62 2S -0.29888 -0.17256 -0.58072 0.00000 0.00000 63 2PX 0.35627 0.20247 0.05772 0.00000 0.00000 64 2PY -0.20247 -0.12248 -0.03333 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.05447 66 3S -1.44415 -0.83378 0.78769 0.00000 0.00000 67 3PX -0.74136 -1.39253 1.09679 0.00000 0.00000 68 3PY 1.39253 -0.86660 -0.63323 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01204 70 4XX 0.02343 -0.03203 -0.07051 0.00000 0.00000 71 4YY -0.09287 -0.00807 -0.03059 0.00000 0.00000 72 4ZZ 0.04247 0.02452 0.02333 0.00000 0.00000 73 4XY -0.06370 -0.06714 0.03993 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.16943 0.32079 75 4YZ 0.00000 0.00000 0.00000 -0.29346 -0.18521 76 6 C 1S 0.00038 -0.00022 0.01129 0.00000 0.00000 77 2S -0.29888 0.17256 0.58072 0.00000 0.00000 78 2PX 0.35627 -0.20247 -0.05772 0.00000 0.00000 79 2PY 0.20247 -0.12248 -0.03333 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.05447 81 3S -1.44415 0.83378 -0.78769 0.00000 0.00000 82 3PX -0.74136 1.39253 -1.09679 0.00000 0.00000 83 3PY -1.39253 -0.86660 -0.63323 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01204 85 4XX 0.02343 0.03203 0.07051 0.00000 0.00000 86 4YY -0.09287 0.00807 0.03059 0.00000 0.00000 87 4ZZ 0.04247 -0.02452 -0.02333 0.00000 0.00000 88 4XY 0.06370 -0.06714 0.03993 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.16943 0.32079 90 4YZ 0.00000 0.00000 0.00000 0.29346 0.18521 91 7 H 1S 0.38894 -0.22455 0.45550 0.00000 0.00000 92 2S 0.65823 -0.38003 0.58111 0.00000 0.00000 93 8 H 1S 0.38894 0.22455 -0.45550 0.00000 0.00000 94 2S 0.65823 0.38003 -0.58111 0.00000 0.00000 95 9 H 1S 0.00000 0.44911 0.45550 0.00000 0.00000 96 2S 0.00000 0.76006 0.58111 0.00000 0.00000 97 10 H 1S -0.38894 0.22455 -0.45550 0.00000 0.00000 98 2S -0.65823 0.38003 -0.58111 0.00000 0.00000 99 11 H 1S -0.38894 -0.22455 0.45550 0.00000 0.00000 100 2S -0.65823 -0.38003 0.58111 0.00000 0.00000 101 12 H 1S 0.00000 -0.44911 -0.45550 0.00000 0.00000 102 2S 0.00000 -0.76006 -0.58111 0.00000 0.00000 66 67 68 69 70 (E2G)--V (E2G)--V (E2U)--V (E2U)--V (E1G)--V Eigenvalues -- 1.43639 1.43639 1.48698 1.48698 1.51542 1 1 C 1S 0.03537 0.00000 0.00000 0.00000 0.00000 2 2S 0.73710 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.28512 0.00000 0.00000 0.00000 4 2PY -0.24160 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09744 0.00000 6 3S -3.05567 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.03289 0.00000 0.00000 0.00000 8 3PY 3.90181 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.10365 0.00000 10 4XX 0.07049 0.00000 0.00000 0.00000 0.00000 11 4YY -0.02602 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02287 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.09798 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.45413 0.00000 -0.11531 15 4YZ 0.00000 0.00000 0.00000 -0.25021 0.00000 16 2 C 1S -0.01768 -0.03063 0.00000 0.00000 0.00000 17 2S -0.36855 -0.63835 0.00000 0.00000 0.00000 18 2PX 0.01884 -0.25248 0.00000 0.00000 0.00000 19 2PY 0.27424 -0.01884 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.08438 0.04872 -0.11456 21 3S 1.52783 2.64629 0.00000 0.00000 0.00000 22 3PX 1.67529 2.93458 0.00000 0.00000 0.00000 23 3PY -1.00012 -1.67529 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.08976 0.05183 0.05075 25 4XX 0.06459 -0.03511 0.00000 0.00000 0.00000 26 4YY -0.08683 -0.00341 0.00000 0.00000 0.00000 27 4ZZ 0.01144 0.01981 0.00000 0.00000 0.00000 28 4XY 0.01830 -0.06629 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.30119 0.08830 0.36271 30 4YZ 0.00000 0.00000 -0.08830 0.40315 -0.27599 31 3 C 1S -0.01768 0.03063 0.00000 0.00000 0.00000 32 2S -0.36855 0.63835 0.00000 0.00000 0.00000 33 2PX 0.01884 0.25248 0.00000 0.00000 0.00000 34 2PY -0.27424 -0.01884 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.08438 0.04872 -0.11456 36 3S 1.52783 -2.64629 0.00000 0.00000 0.00000 37 3PX 1.67529 -2.93458 0.00000 0.00000 0.00000 38 3PY 1.00012 -1.67529 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.08976 0.05183 0.05075 40 4XX 0.06459 0.03511 0.00000 0.00000 0.00000 41 4YY -0.08683 0.00341 0.00000 0.00000 0.00000 42 4ZZ 0.01144 -0.01981 0.00000 0.00000 0.00000 43 4XY -0.01830 -0.06629 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.30119 0.08830 0.36271 45 4YZ 0.00000 0.00000 -0.08830 -0.40315 0.27599 46 4 C 1S 0.03537 0.00000 0.00000 0.00000 0.00000 47 2S 0.73710 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.28512 0.00000 0.00000 0.00000 49 2PY 0.24160 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.09744 0.00000 51 3S -3.05567 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.03289 0.00000 0.00000 0.00000 53 3PY -3.90181 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.10365 0.00000 55 4XX 0.07049 0.00000 0.00000 0.00000 0.00000 56 4YY -0.02602 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.02287 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.09798 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.45413 0.00000 -0.11531 60 4YZ 0.00000 0.00000 0.00000 0.25021 0.00000 61 5 C 1S -0.01768 -0.03063 0.00000 0.00000 0.00000 62 2S -0.36855 -0.63835 0.00000 0.00000 0.00000 63 2PX -0.01884 0.25248 0.00000 0.00000 0.00000 64 2PY -0.27424 0.01884 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.08438 0.04872 0.11456 66 3S 1.52783 2.64629 0.00000 0.00000 0.00000 67 3PX -1.67529 -2.93458 0.00000 0.00000 0.00000 68 3PY 1.00012 1.67529 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.08976 0.05183 -0.05075 70 4XX 0.06459 -0.03511 0.00000 0.00000 0.00000 71 4YY -0.08683 -0.00341 0.00000 0.00000 0.00000 72 4ZZ 0.01144 0.01981 0.00000 0.00000 0.00000 73 4XY 0.01830 -0.06629 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.30119 -0.08830 0.36271 75 4YZ 0.00000 0.00000 0.08830 -0.40315 -0.27599 76 6 C 1S -0.01768 0.03063 0.00000 0.00000 0.00000 77 2S -0.36855 0.63835 0.00000 0.00000 0.00000 78 2PX -0.01884 -0.25248 0.00000 0.00000 0.00000 79 2PY 0.27424 0.01884 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.08438 0.04872 0.11456 81 3S 1.52783 -2.64629 0.00000 0.00000 0.00000 82 3PX -1.67529 2.93458 0.00000 0.00000 0.00000 83 3PY -1.00012 1.67529 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.08976 0.05183 -0.05075 85 4XX 0.06459 0.03511 0.00000 0.00000 0.00000 86 4YY -0.08683 0.00341 0.00000 0.00000 0.00000 87 4ZZ 0.01144 -0.01981 0.00000 0.00000 0.00000 88 4XY -0.01830 -0.06629 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.30119 -0.08830 0.36271 90 4YZ 0.00000 0.00000 0.08830 0.40315 0.27599 91 7 H 1S 0.32577 -0.56424 0.00000 0.00000 0.00000 92 2S 0.58669 -1.01618 0.00000 0.00000 0.00000 93 8 H 1S 0.32577 0.56424 0.00000 0.00000 0.00000 94 2S 0.58669 1.01618 0.00000 0.00000 0.00000 95 9 H 1S -0.65153 0.00000 0.00000 0.00000 0.00000 96 2S -1.17338 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.32577 -0.56424 0.00000 0.00000 0.00000 98 2S 0.58669 -1.01618 0.00000 0.00000 0.00000 99 11 H 1S 0.32577 0.56424 0.00000 0.00000 0.00000 100 2S 0.58669 1.01618 0.00000 0.00000 0.00000 101 12 H 1S -0.65153 0.00000 0.00000 0.00000 0.00000 102 2S -1.17338 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 (E1G)--V (A1G)--V (B2U)--V (A1G)--V (B1U)--V Eigenvalues -- 1.51542 1.75689 1.78988 1.85729 1.89561 1 1 C 1S 0.00000 0.01511 0.00000 -0.00864 -0.07482 2 2S 0.00000 0.22571 0.00000 0.19441 -1.21412 3 2PX 0.00000 0.00000 0.22074 0.00000 0.00000 4 2PY 0.00000 -0.07997 0.00000 -0.00051 0.07656 5 2PZ 0.13228 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.31939 0.00000 0.05370 10.88552 7 3PX 0.00000 0.00000 -0.26621 0.00000 0.00000 8 3PY 0.00000 -0.06223 0.00000 0.21407 -6.92609 9 3PZ -0.05860 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.15022 0.00000 -0.29908 0.00319 11 4YY 0.00000 -0.16711 0.00000 0.35360 0.03872 12 4ZZ 0.00000 0.42783 0.00000 -0.01111 0.09390 13 4XY 0.00000 0.00000 0.36779 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.52206 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.01511 0.00000 -0.00864 0.07482 17 2S 0.00000 0.22571 0.00000 0.19441 1.21412 18 2PX 0.00000 0.06926 -0.11037 0.00044 0.06630 19 2PY 0.00000 -0.03999 -0.19116 -0.00025 -0.03828 20 2PZ 0.06614 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.31939 0.00000 0.05370 -10.88552 22 3PX 0.00000 0.05389 0.13311 -0.18539 -5.99817 23 3PY 0.00000 -0.03111 0.23055 0.10703 3.46305 24 3PZ -0.02930 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.16289 0.27584 0.19043 -0.02984 26 4YY 0.00000 -0.15444 -0.27584 -0.13591 -0.01207 27 4ZZ 0.00000 0.42783 0.00000 -0.01111 -0.09390 28 4XY 0.00000 0.00844 0.18389 -0.32634 0.01777 29 4XZ -0.27599 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.04403 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.01511 0.00000 -0.00864 -0.07482 32 2S 0.00000 0.22571 0.00000 0.19441 -1.21412 33 2PX 0.00000 0.06926 -0.11037 0.00044 -0.06630 34 2PY 0.00000 0.03999 0.19116 0.00025 -0.03828 35 2PZ -0.06614 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.31939 0.00000 0.05370 10.88552 37 3PX 0.00000 0.05389 0.13311 -0.18539 5.99817 38 3PY 0.00000 0.03111 -0.23055 -0.10703 3.46305 39 3PZ 0.02930 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.16289 0.27584 0.19043 0.02984 41 4YY 0.00000 -0.15444 -0.27584 -0.13591 0.01207 42 4ZZ 0.00000 0.42783 0.00000 -0.01111 0.09390 43 4XY 0.00000 -0.00844 -0.18389 0.32634 0.01777 44 4XZ 0.27599 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.04403 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.01511 0.00000 -0.00864 0.07482 47 2S 0.00000 0.22571 0.00000 0.19441 1.21412 48 2PX 0.00000 0.00000 0.22074 0.00000 0.00000 49 2PY 0.00000 0.07997 0.00000 0.00051 0.07656 50 2PZ -0.13228 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.31939 0.00000 0.05370 -10.88552 52 3PX 0.00000 0.00000 -0.26621 0.00000 0.00000 53 3PY 0.00000 0.06223 0.00000 -0.21407 -6.92609 54 3PZ 0.05860 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.15022 0.00000 -0.29908 -0.00319 56 4YY 0.00000 -0.16711 0.00000 0.35360 -0.03872 57 4ZZ 0.00000 0.42783 0.00000 -0.01111 -0.09390 58 4XY 0.00000 0.00000 -0.36779 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.52206 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.01511 0.00000 -0.00864 -0.07482 62 2S 0.00000 0.22571 0.00000 0.19441 -1.21412 63 2PX 0.00000 -0.06926 -0.11037 -0.00044 0.06630 64 2PY 0.00000 0.03999 -0.19116 0.00025 -0.03828 65 2PZ -0.06614 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.31939 0.00000 0.05370 10.88552 67 3PX 0.00000 -0.05389 0.13311 0.18539 -5.99817 68 3PY 0.00000 0.03111 0.23055 -0.10703 3.46305 69 3PZ 0.02930 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.16289 -0.27584 0.19043 0.02984 71 4YY 0.00000 -0.15444 0.27584 -0.13591 0.01207 72 4ZZ 0.00000 0.42783 0.00000 -0.01111 0.09390 73 4XY 0.00000 0.00844 -0.18389 -0.32634 -0.01777 74 4XZ -0.27599 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.04403 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.01511 0.00000 -0.00864 0.07482 77 2S 0.00000 0.22571 0.00000 0.19441 1.21412 78 2PX 0.00000 -0.06926 -0.11037 -0.00044 -0.06630 79 2PY 0.00000 -0.03999 0.19116 -0.00025 -0.03828 80 2PZ 0.06614 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.31939 0.00000 0.05370 -10.88552 82 3PX 0.00000 -0.05389 0.13311 0.18539 5.99817 83 3PY 0.00000 -0.03111 -0.23055 0.10703 3.46305 84 3PZ -0.02930 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.16289 -0.27584 0.19043 -0.02984 86 4YY 0.00000 -0.15444 0.27584 -0.13591 -0.01207 87 4ZZ 0.00000 0.42783 0.00000 -0.01111 -0.09390 88 4XY 0.00000 -0.00844 0.18389 0.32634 -0.01777 89 4XZ 0.27599 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.04403 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.14666 0.00000 -0.34342 -0.45461 92 2S 0.00000 0.11751 0.00000 -0.02323 -1.54113 93 8 H 1S 0.00000 0.14666 0.00000 -0.34342 0.45461 94 2S 0.00000 0.11751 0.00000 -0.02323 1.54113 95 9 H 1S 0.00000 0.14666 0.00000 -0.34342 -0.45461 96 2S 0.00000 0.11751 0.00000 -0.02323 -1.54113 97 10 H 1S 0.00000 0.14666 0.00000 -0.34342 0.45461 98 2S 0.00000 0.11751 0.00000 -0.02323 1.54113 99 11 H 1S 0.00000 0.14666 0.00000 -0.34342 -0.45461 100 2S 0.00000 0.11751 0.00000 -0.02323 -1.54113 101 12 H 1S 0.00000 0.14666 0.00000 -0.34342 0.45461 102 2S 0.00000 0.11751 0.00000 -0.02323 1.54113 76 77 78 79 80 (E1U)--V (E1U)--V (E2G)--V (E2G)--V (E2U)--V Eigenvalues -- 1.97355 1.97355 2.06602 2.06602 2.15165 1 1 C 1S 0.00000 -0.00983 0.00189 0.00000 0.00000 2 2S 0.00000 -0.16245 -0.49965 0.00000 0.00000 3 2PX -0.22921 0.00000 0.00000 0.10369 0.00000 4 2PY 0.00000 0.16171 0.32648 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04560 6 3S 0.00000 0.86125 0.51520 0.00000 0.00000 7 3PX 0.68805 0.00000 0.00000 -0.27650 0.00000 8 3PY 0.00000 0.20676 -0.42859 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.31902 10 4XX 0.00000 -0.26798 -0.10915 0.00000 0.00000 11 4YY 0.00000 0.58117 0.18511 0.00000 0.00000 12 4ZZ 0.00000 -0.27194 -0.18217 0.00000 0.00000 13 4XY 0.03569 0.00000 0.00000 0.53382 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.58819 16 2 C 1S -0.00852 -0.00492 -0.00095 0.00164 0.00000 17 2S -0.14069 -0.08123 0.24983 -0.43271 0.00000 18 2PX -0.17859 0.02923 0.09647 -0.27078 0.00000 19 2PY -0.02923 0.21234 -0.15939 0.09647 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02280 21 3S 0.74586 0.43062 -0.25760 0.44617 0.00000 22 3PX 0.01694 -0.38747 -0.06586 0.39057 0.00000 23 3PY 0.38747 -0.46435 0.31452 -0.06586 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15951 25 4XX 0.30608 0.20763 0.29096 0.29678 0.00000 26 4YY -0.03485 -0.05103 -0.32894 -0.23100 0.00000 27 4ZZ -0.23550 -0.13597 0.09109 -0.15777 0.00000 28 4XY -0.37662 -0.19683 0.30472 0.00604 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.39633 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.09826 31 3 C 1S -0.00852 0.00492 -0.00095 -0.00164 0.00000 32 2S -0.14069 0.08123 0.24983 0.43271 0.00000 33 2PX -0.17859 -0.02923 0.09647 0.27078 0.00000 34 2PY 0.02923 0.21234 0.15939 0.09647 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02280 36 3S 0.74586 -0.43062 -0.25760 -0.44617 0.00000 37 3PX 0.01694 0.38747 -0.06586 -0.39057 0.00000 38 3PY -0.38747 -0.46435 -0.31452 -0.06586 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15951 40 4XX 0.30608 -0.20763 0.29096 -0.29678 0.00000 41 4YY -0.03485 0.05103 -0.32894 0.23100 0.00000 42 4ZZ -0.23550 0.13597 0.09109 0.15777 0.00000 43 4XY 0.37662 -0.19683 -0.30472 0.00604 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.39633 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.09826 46 4 C 1S 0.00000 0.00983 0.00189 0.00000 0.00000 47 2S 0.00000 0.16245 -0.49965 0.00000 0.00000 48 2PX -0.22921 0.00000 0.00000 -0.10369 0.00000 49 2PY 0.00000 0.16171 -0.32648 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04560 51 3S 0.00000 -0.86125 0.51520 0.00000 0.00000 52 3PX 0.68805 0.00000 0.00000 0.27650 0.00000 53 3PY 0.00000 0.20676 0.42859 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.31902 55 4XX 0.00000 0.26798 -0.10915 0.00000 0.00000 56 4YY 0.00000 -0.58117 0.18511 0.00000 0.00000 57 4ZZ 0.00000 0.27194 -0.18217 0.00000 0.00000 58 4XY -0.03569 0.00000 0.00000 0.53382 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.58819 61 5 C 1S 0.00852 0.00492 -0.00095 0.00164 0.00000 62 2S 0.14069 0.08123 0.24983 -0.43271 0.00000 63 2PX -0.17859 0.02923 -0.09647 0.27078 0.00000 64 2PY -0.02923 0.21234 0.15939 -0.09647 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02280 66 3S -0.74586 -0.43062 -0.25760 0.44617 0.00000 67 3PX 0.01694 -0.38747 0.06586 -0.39057 0.00000 68 3PY 0.38747 -0.46435 -0.31452 0.06586 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.15951 70 4XX -0.30608 -0.20763 0.29096 0.29678 0.00000 71 4YY 0.03485 0.05103 -0.32894 -0.23100 0.00000 72 4ZZ 0.23550 0.13597 0.09109 -0.15777 0.00000 73 4XY 0.37662 0.19683 0.30472 0.00604 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.39633 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.09826 76 6 C 1S 0.00852 -0.00492 -0.00095 -0.00164 0.00000 77 2S 0.14069 -0.08123 0.24983 0.43271 0.00000 78 2PX -0.17859 -0.02923 -0.09647 -0.27078 0.00000 79 2PY 0.02923 0.21234 -0.15939 -0.09647 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02280 81 3S -0.74586 0.43062 -0.25760 -0.44617 0.00000 82 3PX 0.01694 0.38747 0.06586 0.39057 0.00000 83 3PY -0.38747 -0.46435 0.31452 0.06586 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.15951 85 4XX -0.30608 0.20763 0.29096 -0.29678 0.00000 86 4YY 0.03485 -0.05103 -0.32894 0.23100 0.00000 87 4ZZ 0.23550 -0.13597 0.09109 0.15777 0.00000 88 4XY -0.37662 0.19683 -0.30472 0.00604 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.39633 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.09826 91 7 H 1S 0.48727 -0.28132 0.07458 0.12917 0.00000 92 2S -0.00370 0.00213 -0.05769 -0.09992 0.00000 93 8 H 1S 0.48727 0.28132 0.07458 -0.12917 0.00000 94 2S -0.00370 -0.00213 -0.05769 0.09992 0.00000 95 9 H 1S 0.00000 0.56265 -0.14915 0.00000 0.00000 96 2S 0.00000 -0.00427 0.11538 0.00000 0.00000 97 10 H 1S -0.48727 0.28132 0.07458 0.12917 0.00000 98 2S 0.00370 -0.00213 -0.05769 -0.09992 0.00000 99 11 H 1S -0.48727 -0.28132 0.07458 -0.12917 0.00000 100 2S 0.00370 0.00213 -0.05769 0.09992 0.00000 101 12 H 1S 0.00000 -0.56265 -0.14915 0.00000 0.00000 102 2S 0.00000 0.00427 0.11538 0.00000 0.00000 81 82 83 84 85 (E2U)--V (E1U)--V (E1U)--V (E1G)--V (E1G)--V Eigenvalues -- 2.15165 2.15444 2.15444 2.30949 2.30949 1 1 C 1S 0.00000 0.00000 -0.03899 0.00000 0.00000 2 2S 0.00000 0.00000 -0.54954 0.00000 0.00000 3 2PX 0.00000 0.32306 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.18905 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09901 0.00000 6 3S 0.00000 0.00000 0.77864 0.00000 0.00000 7 3PX 0.00000 0.23240 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.68563 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.08475 0.00000 10 4XX 0.00000 0.00000 0.46821 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.03602 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.54786 0.00000 0.00000 13 4XY 0.00000 0.03950 0.00000 0.00000 0.00000 14 4XZ -0.32708 0.00000 0.00000 0.00000 0.68652 15 4YZ 0.00000 0.00000 0.00000 0.18859 0.00000 16 2 C 1S 0.00000 -0.03376 -0.01949 0.00000 0.00000 17 2S 0.00000 -0.47591 -0.27477 0.00000 0.00000 18 2PX 0.00000 -0.06102 -0.22175 0.00000 0.00000 19 2PY 0.00000 0.22175 -0.19503 0.00000 0.00000 20 2PZ -0.03949 0.00000 0.00000 -0.04950 0.08574 21 3S 0.00000 0.67432 0.38932 0.00000 0.00000 22 3PX 0.00000 0.57232 0.19625 0.00000 0.00000 23 3PY 0.00000 -0.19625 -0.34571 0.00000 0.00000 24 3PZ -0.27628 0.00000 0.00000 -0.04238 0.07340 25 4XX 0.00000 0.06316 0.07068 0.00000 0.00000 26 4YY 0.00000 0.31113 0.14542 0.00000 0.00000 27 4ZZ 0.00000 -0.47446 -0.27393 0.00000 0.00000 28 4XY 0.00000 0.20846 0.14316 0.00000 0.00000 29 4XZ -0.35938 0.00000 0.00000 0.21561 0.31307 30 4YZ 0.39633 0.00000 0.00000 0.56204 0.21561 31 3 C 1S 0.00000 -0.03376 0.01949 0.00000 0.00000 32 2S 0.00000 -0.47591 0.27477 0.00000 0.00000 33 2PX 0.00000 -0.06102 0.22175 0.00000 0.00000 34 2PY 0.00000 -0.22175 -0.19503 0.00000 0.00000 35 2PZ 0.03949 0.00000 0.00000 0.04950 0.08574 36 3S 0.00000 0.67432 -0.38932 0.00000 0.00000 37 3PX 0.00000 0.57232 -0.19625 0.00000 0.00000 38 3PY 0.00000 0.19625 -0.34571 0.00000 0.00000 39 3PZ 0.27628 0.00000 0.00000 0.04238 0.07340 40 4XX 0.00000 0.06316 -0.07068 0.00000 0.00000 41 4YY 0.00000 0.31113 -0.14542 0.00000 0.00000 42 4ZZ 0.00000 -0.47446 0.27393 0.00000 0.00000 43 4XY 0.00000 -0.20846 0.14316 0.00000 0.00000 44 4XZ 0.35938 0.00000 0.00000 -0.21561 0.31307 45 4YZ 0.39633 0.00000 0.00000 0.56204 -0.21561 46 4 C 1S 0.00000 0.00000 0.03899 0.00000 0.00000 47 2S 0.00000 0.00000 0.54954 0.00000 0.00000 48 2PX 0.00000 0.32306 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.18905 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.09901 0.00000 51 3S 0.00000 0.00000 -0.77864 0.00000 0.00000 52 3PX 0.00000 0.23240 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.68563 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.08475 0.00000 55 4XX 0.00000 0.00000 -0.46821 0.00000 0.00000 56 4YY 0.00000 0.00000 0.03602 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.54786 0.00000 0.00000 58 4XY 0.00000 -0.03950 0.00000 0.00000 0.00000 59 4XZ 0.32708 0.00000 0.00000 0.00000 0.68652 60 4YZ 0.00000 0.00000 0.00000 0.18859 0.00000 61 5 C 1S 0.00000 0.03376 0.01949 0.00000 0.00000 62 2S 0.00000 0.47591 0.27477 0.00000 0.00000 63 2PX 0.00000 -0.06102 -0.22175 0.00000 0.00000 64 2PY 0.00000 0.22175 -0.19503 0.00000 0.00000 65 2PZ -0.03949 0.00000 0.00000 0.04950 -0.08574 66 3S 0.00000 -0.67432 -0.38932 0.00000 0.00000 67 3PX 0.00000 0.57232 0.19625 0.00000 0.00000 68 3PY 0.00000 -0.19625 -0.34571 0.00000 0.00000 69 3PZ -0.27628 0.00000 0.00000 0.04238 -0.07340 70 4XX 0.00000 -0.06316 -0.07068 0.00000 0.00000 71 4YY 0.00000 -0.31113 -0.14542 0.00000 0.00000 72 4ZZ 0.00000 0.47446 0.27393 0.00000 0.00000 73 4XY 0.00000 -0.20846 -0.14316 0.00000 0.00000 74 4XZ 0.35938 0.00000 0.00000 0.21561 0.31307 75 4YZ -0.39633 0.00000 0.00000 0.56204 0.21561 76 6 C 1S 0.00000 0.03376 -0.01949 0.00000 0.00000 77 2S 0.00000 0.47591 -0.27477 0.00000 0.00000 78 2PX 0.00000 -0.06102 0.22175 0.00000 0.00000 79 2PY 0.00000 -0.22175 -0.19503 0.00000 0.00000 80 2PZ 0.03949 0.00000 0.00000 -0.04950 -0.08574 81 3S 0.00000 -0.67432 0.38932 0.00000 0.00000 82 3PX 0.00000 0.57232 -0.19625 0.00000 0.00000 83 3PY 0.00000 0.19625 -0.34571 0.00000 0.00000 84 3PZ 0.27628 0.00000 0.00000 -0.04238 -0.07340 85 4XX 0.00000 -0.06316 0.07068 0.00000 0.00000 86 4YY 0.00000 -0.31113 0.14542 0.00000 0.00000 87 4ZZ 0.00000 0.47446 -0.27393 0.00000 0.00000 88 4XY 0.00000 0.20846 -0.14316 0.00000 0.00000 89 4XZ -0.35938 0.00000 0.00000 -0.21561 0.31307 90 4YZ -0.39633 0.00000 0.00000 0.56204 -0.21561 91 7 H 1S 0.00000 -0.05540 0.03199 0.00000 0.00000 92 2S 0.00000 -0.17647 0.10189 0.00000 0.00000 93 8 H 1S 0.00000 -0.05540 -0.03199 0.00000 0.00000 94 2S 0.00000 -0.17647 -0.10189 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 -0.06398 0.00000 0.00000 96 2S 0.00000 0.00000 -0.20377 0.00000 0.00000 97 10 H 1S 0.00000 0.05540 -0.03199 0.00000 0.00000 98 2S 0.00000 0.17647 -0.10189 0.00000 0.00000 99 11 H 1S 0.00000 0.05540 0.03199 0.00000 0.00000 100 2S 0.00000 0.17647 0.10189 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.06398 0.00000 0.00000 102 2S 0.00000 0.00000 0.20377 0.00000 0.00000 86 87 88 89 90 (B2G)--V (E2G)--V (E2G)--V (A1U)--V (E2G)--V Eigenvalues -- 2.32164 2.54576 2.54576 2.65692 2.70543 1 1 C 1S 0.00000 -0.08555 0.00000 0.00000 -0.04023 2 2S 0.00000 -0.26896 0.00000 0.00000 0.06390 3 2PX 0.00000 0.00000 0.25876 0.00000 0.00000 4 2PY 0.00000 -0.14672 0.00000 0.00000 -0.09841 5 2PZ -0.02797 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 3.04250 0.00000 0.00000 0.87474 7 3PX 0.00000 0.00000 0.60791 0.00000 0.00000 8 3PY 0.00000 -1.44756 0.00000 0.00000 -0.55244 9 3PZ -0.37673 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.28063 0.00000 0.00000 0.73922 11 4YY 0.00000 0.43251 0.00000 0.00000 -0.58380 12 4ZZ 0.00000 -0.69867 0.00000 0.00000 -0.24950 13 4XY 0.00000 0.00000 -0.34515 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.55346 0.00000 15 4YZ 0.49152 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.04278 -0.07409 0.00000 0.02012 17 2S 0.00000 0.13448 -0.23293 0.00000 -0.03195 18 2PX 0.00000 -0.17558 0.04535 0.00000 -0.20900 19 2PY 0.00000 -0.15739 -0.17558 0.00000 -0.26358 20 2PZ 0.02797 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -1.52125 2.63488 0.00000 -0.43737 22 3PX 0.00000 -0.89005 0.93369 0.00000 -0.25613 23 3PY 0.00000 -0.09404 -0.89005 0.00000 0.10882 24 3PZ 0.37673 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.42145 0.21225 0.00000 0.15912 26 4YY 0.00000 0.06488 0.40535 0.00000 -0.23683 27 4ZZ 0.00000 0.34933 -0.60506 0.00000 0.12475 28 4XY 0.00000 -0.11149 -0.15205 0.00000 -0.30902 29 4XZ 0.42567 0.00000 0.00000 0.27673 0.00000 30 4YZ -0.24576 0.00000 0.00000 0.47931 0.00000 31 3 C 1S 0.00000 0.04278 0.07409 0.00000 0.02012 32 2S 0.00000 0.13448 0.23293 0.00000 -0.03195 33 2PX 0.00000 -0.17558 -0.04535 0.00000 -0.20900 34 2PY 0.00000 0.15739 -0.17558 0.00000 0.26358 35 2PZ -0.02797 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -1.52125 -2.63488 0.00000 -0.43737 37 3PX 0.00000 -0.89005 -0.93369 0.00000 -0.25613 38 3PY 0.00000 0.09404 -0.89005 0.00000 -0.10882 39 3PZ -0.37673 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.42145 -0.21225 0.00000 0.15912 41 4YY 0.00000 0.06488 -0.40535 0.00000 -0.23683 42 4ZZ 0.00000 0.34933 0.60506 0.00000 0.12475 43 4XY 0.00000 0.11149 -0.15205 0.00000 0.30902 44 4XZ -0.42567 0.00000 0.00000 -0.27673 0.00000 45 4YZ -0.24576 0.00000 0.00000 0.47931 0.00000 46 4 C 1S 0.00000 -0.08555 0.00000 0.00000 -0.04023 47 2S 0.00000 -0.26896 0.00000 0.00000 0.06390 48 2PX 0.00000 0.00000 -0.25876 0.00000 0.00000 49 2PY 0.00000 0.14672 0.00000 0.00000 0.09841 50 2PZ 0.02797 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 3.04250 0.00000 0.00000 0.87474 52 3PX 0.00000 0.00000 -0.60791 0.00000 0.00000 53 3PY 0.00000 1.44756 0.00000 0.00000 0.55244 54 3PZ 0.37673 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.28063 0.00000 0.00000 0.73922 56 4YY 0.00000 0.43251 0.00000 0.00000 -0.58380 57 4ZZ 0.00000 -0.69867 0.00000 0.00000 -0.24950 58 4XY 0.00000 0.00000 -0.34515 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.55346 0.00000 60 4YZ 0.49152 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.04278 -0.07409 0.00000 0.02012 62 2S 0.00000 0.13448 -0.23293 0.00000 -0.03195 63 2PX 0.00000 0.17558 -0.04535 0.00000 0.20900 64 2PY 0.00000 0.15739 0.17558 0.00000 0.26358 65 2PZ -0.02797 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -1.52125 2.63488 0.00000 -0.43737 67 3PX 0.00000 0.89005 -0.93369 0.00000 0.25613 68 3PY 0.00000 0.09404 0.89005 0.00000 -0.10882 69 3PZ -0.37673 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.42145 0.21225 0.00000 0.15912 71 4YY 0.00000 0.06488 0.40535 0.00000 -0.23683 72 4ZZ 0.00000 0.34933 -0.60506 0.00000 0.12475 73 4XY 0.00000 -0.11149 -0.15205 0.00000 -0.30902 74 4XZ 0.42567 0.00000 0.00000 -0.27673 0.00000 75 4YZ -0.24576 0.00000 0.00000 -0.47931 0.00000 76 6 C 1S 0.00000 0.04278 0.07409 0.00000 0.02012 77 2S 0.00000 0.13448 0.23293 0.00000 -0.03195 78 2PX 0.00000 0.17558 0.04535 0.00000 0.20900 79 2PY 0.00000 -0.15739 0.17558 0.00000 -0.26358 80 2PZ 0.02797 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -1.52125 -2.63488 0.00000 -0.43737 82 3PX 0.00000 0.89005 0.93369 0.00000 0.25613 83 3PY 0.00000 -0.09404 0.89005 0.00000 0.10882 84 3PZ 0.37673 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.42145 -0.21225 0.00000 0.15912 86 4YY 0.00000 0.06488 -0.40535 0.00000 -0.23683 87 4ZZ 0.00000 0.34933 0.60506 0.00000 0.12475 88 4XY 0.00000 0.11149 -0.15205 0.00000 0.30902 89 4XZ -0.42567 0.00000 0.00000 0.27673 0.00000 90 4YZ -0.24576 0.00000 0.00000 -0.47931 0.00000 91 7 H 1S 0.00000 0.12945 0.22422 0.00000 -0.16111 92 2S 0.00000 -0.20967 -0.36316 0.00000 0.00241 93 8 H 1S 0.00000 0.12945 -0.22422 0.00000 -0.16111 94 2S 0.00000 -0.20967 0.36316 0.00000 0.00241 95 9 H 1S 0.00000 -0.25891 0.00000 0.00000 0.32222 96 2S 0.00000 0.41934 0.00000 0.00000 -0.00483 97 10 H 1S 0.00000 0.12945 0.22422 0.00000 -0.16111 98 2S 0.00000 -0.20967 -0.36316 0.00000 0.00241 99 11 H 1S 0.00000 0.12945 -0.22422 0.00000 -0.16111 100 2S 0.00000 -0.20967 0.36316 0.00000 0.00241 101 12 H 1S 0.00000 -0.25891 0.00000 0.00000 0.32222 102 2S 0.00000 0.41934 0.00000 0.00000 -0.00483 91 92 93 94 95 (E2G)--V (E1U)--V (E1U)--V (B1U)--V (A2G)--V Eigenvalues -- 2.70543 2.72193 2.72193 2.76007 3.01698 1 1 C 1S 0.00000 0.00000 -0.02606 -0.09867 0.00000 2 2S 0.00000 0.00000 0.18117 -0.62022 0.00000 3 2PX 0.38425 0.40407 0.00000 0.00000 0.40609 4 2PY 0.00000 0.00000 -0.25483 -0.12686 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.20804 7.36356 0.00000 7 3PX 0.03906 1.28616 0.00000 0.00000 1.77388 8 3PY 0.00000 0.00000 -0.10199 -4.10833 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.19044 0.14621 0.00000 11 4YY 0.00000 0.00000 0.10301 0.43838 0.00000 12 4ZZ 0.00000 0.00000 -0.16327 -0.52887 0.00000 13 4XY 0.05018 -0.86960 0.00000 0.00000 -0.71593 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 -0.03484 -0.02257 -0.01303 0.09867 0.00000 17 2S 0.05534 0.15690 0.09059 0.62022 0.00000 18 2PX -0.02225 0.29214 -0.06462 -0.10986 0.20304 19 2PY -0.20900 0.06462 -0.36676 0.06343 0.35168 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.75754 1.04620 0.60402 -7.36356 0.00000 22 3PX 0.40456 0.39803 -0.51276 -3.55792 0.88694 23 3PY -0.25613 0.51276 -0.99011 2.05417 1.53623 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.20033 0.43424 -0.50239 -0.36534 0.53695 26 4YY 0.33492 -0.18010 0.64912 -0.21925 -0.53695 27 4ZZ -0.21607 -0.14140 -0.08164 0.52887 0.00000 28 4XY 0.58543 0.25526 -0.35469 0.14609 0.35797 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 0.03484 -0.02257 0.01303 -0.09867 0.00000 32 2S -0.05534 0.15690 -0.09059 -0.62022 0.00000 33 2PX 0.02225 0.29214 0.06462 0.10986 -0.20304 34 2PY -0.20900 -0.06462 -0.36676 0.06343 0.35168 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.75754 1.04620 -0.60402 7.36356 0.00000 37 3PX -0.40456 0.39803 0.51276 3.55792 -0.88694 38 3PY -0.25613 -0.51276 -0.99011 2.05417 1.53623 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.20033 0.43424 0.50239 0.36534 -0.53695 41 4YY -0.33492 -0.18010 -0.64912 0.21925 0.53695 42 4ZZ 0.21607 -0.14140 0.08164 -0.52887 0.00000 43 4XY 0.58543 -0.25526 -0.35469 0.14609 0.35797 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 0.02606 0.09867 0.00000 47 2S 0.00000 0.00000 -0.18117 0.62022 0.00000 48 2PX -0.38425 0.40407 0.00000 0.00000 -0.40609 49 2PY 0.00000 0.00000 -0.25483 -0.12686 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -1.20804 -7.36356 0.00000 52 3PX -0.03906 1.28616 0.00000 0.00000 -1.77388 53 3PY 0.00000 0.00000 -0.10199 -4.10833 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.19044 -0.14621 0.00000 56 4YY 0.00000 0.00000 -0.10301 -0.43838 0.00000 57 4ZZ 0.00000 0.00000 0.16327 0.52887 0.00000 58 4XY 0.05018 0.86960 0.00000 0.00000 -0.71593 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 -0.03484 0.02257 0.01303 -0.09867 0.00000 62 2S 0.05534 -0.15690 -0.09059 -0.62022 0.00000 63 2PX 0.02225 0.29214 -0.06462 -0.10986 -0.20304 64 2PY 0.20900 0.06462 -0.36676 0.06343 -0.35168 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.75754 -1.04620 -0.60402 7.36356 0.00000 67 3PX -0.40456 0.39803 -0.51276 -3.55792 -0.88694 68 3PY 0.25613 0.51276 -0.99011 2.05417 -1.53623 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.20033 -0.43424 0.50239 0.36534 0.53695 71 4YY 0.33492 0.18010 -0.64912 0.21925 -0.53695 72 4ZZ -0.21607 0.14140 0.08164 -0.52887 0.00000 73 4XY 0.58543 -0.25526 0.35469 -0.14609 0.35797 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 0.03484 0.02257 -0.01303 0.09867 0.00000 77 2S -0.05534 -0.15690 0.09059 0.62022 0.00000 78 2PX -0.02225 0.29214 0.06462 0.10986 0.20304 79 2PY 0.20900 -0.06462 -0.36676 0.06343 -0.35168 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.75754 -1.04620 0.60402 -7.36356 0.00000 82 3PX 0.40456 0.39803 0.51276 3.55792 0.88694 83 3PY 0.25613 -0.51276 -0.99011 2.05417 -1.53623 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.20033 -0.43424 -0.50239 -0.36534 -0.53695 86 4YY -0.33492 0.18010 0.64912 -0.21925 0.53695 87 4ZZ 0.21607 0.14140 -0.08164 0.52887 0.00000 88 4XY 0.58543 0.25526 0.35469 -0.14609 0.35797 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 -0.27905 0.07977 -0.04606 0.11566 0.00000 92 2S 0.00418 -0.04883 0.02819 -0.94955 0.00000 93 8 H 1S 0.27905 0.07977 0.04606 -0.11566 0.00000 94 2S -0.00418 -0.04883 -0.02819 0.94955 0.00000 95 9 H 1S 0.00000 0.00000 0.09211 0.11566 0.00000 96 2S 0.00000 0.00000 -0.05639 -0.94955 0.00000 97 10 H 1S -0.27905 -0.07977 0.04606 -0.11566 0.00000 98 2S 0.00418 0.04883 -0.02819 0.94955 0.00000 99 11 H 1S 0.27905 -0.07977 -0.04606 0.11566 0.00000 100 2S -0.00418 0.04883 0.02819 -0.94955 0.00000 101 12 H 1S 0.00000 0.00000 -0.09211 -0.11566 0.00000 102 2S 0.00000 0.00000 0.05639 0.94955 0.00000 96 97 98 99 100 (B1U)--V (A1G)--V (E1U)--V (E1U)--V (E2G)--V Eigenvalues -- 3.41021 4.08521 4.11775 4.11775 4.33035 1 1 C 1S -0.07590 -0.19006 -0.28073 0.00000 -0.28139 2 2S -0.07473 1.30344 1.72487 0.00000 1.64896 3 2PX 0.00000 0.00000 0.00000 -0.18748 0.00000 4 2PY -0.10543 -0.05471 0.03532 0.00000 0.15789 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 4.16240 0.36625 0.81535 0.00000 1.78612 7 3PX 0.00000 0.00000 0.00000 0.12693 0.00000 8 3PY -2.33308 0.06133 -0.09315 0.00000 -0.36047 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.68668 -0.66689 -1.05030 0.00000 -1.35084 11 4YY -0.47527 -0.74495 -1.06067 0.00000 -1.11817 12 4ZZ -0.31547 -0.73563 -1.09161 0.00000 -1.04974 13 4XY 0.00000 0.00000 0.00000 0.14564 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 0.07590 -0.19006 -0.14036 -0.24312 0.14070 17 2S 0.07473 1.30344 0.86243 1.49378 -0.82448 18 2PX -0.09130 0.04738 0.06589 -0.07336 0.15095 19 2PY 0.05271 -0.02736 0.14944 -0.06589 0.10355 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -4.16240 0.36625 0.40767 0.70611 -0.89306 22 3PX -2.02050 -0.05312 -0.01462 0.10160 -0.23938 23 3PY 1.16654 0.03067 -0.11848 0.01462 -0.05414 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.18478 -0.72544 -0.43444 -0.97094 0.68403 26 4YY -0.39619 -0.68640 -0.62104 -0.85722 0.55047 27 4ZZ 0.31547 -0.73563 -0.54581 -0.94536 0.52487 28 4XY -0.58098 0.03903 0.06566 -0.03192 0.12207 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 -0.07590 -0.19006 0.14036 -0.24312 0.14070 32 2S -0.07473 1.30344 -0.86243 1.49378 -0.82448 33 2PX 0.09130 0.04738 -0.06589 -0.07336 0.15095 34 2PY 0.05271 0.02736 0.14944 0.06589 -0.10355 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 4.16240 0.36625 -0.40767 0.70611 -0.89306 37 3PX 2.02050 -0.05312 0.01462 0.10160 -0.23938 38 3PY 1.16654 -0.03067 -0.11848 -0.01462 0.05414 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.18478 -0.72544 0.43444 -0.97094 0.68403 41 4YY 0.39619 -0.68640 0.62104 -0.85722 0.55047 42 4ZZ -0.31547 -0.73563 0.54581 -0.94536 0.52487 43 4XY -0.58098 -0.03903 0.06566 0.03192 -0.12207 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 0.07590 -0.19006 0.28073 0.00000 -0.28139 47 2S 0.07473 1.30344 -1.72487 0.00000 1.64896 48 2PX 0.00000 0.00000 0.00000 -0.18748 0.00000 49 2PY -0.10543 0.05471 0.03532 0.00000 -0.15789 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -4.16240 0.36625 -0.81535 0.00000 1.78612 52 3PX 0.00000 0.00000 0.00000 0.12693 0.00000 53 3PY -2.33308 -0.06133 -0.09315 0.00000 0.36047 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.68668 -0.66689 1.05030 0.00000 -1.35084 56 4YY 0.47527 -0.74495 1.06067 0.00000 -1.11817 57 4ZZ 0.31547 -0.73563 1.09161 0.00000 -1.04974 58 4XY 0.00000 0.00000 0.00000 -0.14564 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 -0.07590 -0.19006 0.14036 0.24312 0.14070 62 2S -0.07473 1.30344 -0.86243 -1.49378 -0.82448 63 2PX -0.09130 -0.04738 0.06589 -0.07336 -0.15095 64 2PY 0.05271 0.02736 0.14944 -0.06589 -0.10355 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 4.16240 0.36625 -0.40767 -0.70611 -0.89306 67 3PX -2.02050 0.05312 -0.01462 0.10160 0.23938 68 3PY 1.16654 -0.03067 -0.11848 0.01462 0.05414 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.18478 -0.72544 0.43444 0.97094 0.68403 71 4YY 0.39619 -0.68640 0.62104 0.85722 0.55047 72 4ZZ -0.31547 -0.73563 0.54581 0.94536 0.52487 73 4XY 0.58098 0.03903 -0.06566 0.03192 0.12207 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 0.07590 -0.19006 -0.14036 0.24312 0.14070 77 2S 0.07473 1.30344 0.86243 -1.49378 -0.82448 78 2PX 0.09130 -0.04738 -0.06589 -0.07336 -0.15095 79 2PY 0.05271 -0.02736 0.14944 0.06589 0.10355 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -4.16240 0.36625 0.40767 -0.70611 -0.89306 82 3PX 2.02050 0.05312 0.01462 0.10160 0.23938 83 3PY 1.16654 0.03067 -0.11848 -0.01462 -0.05414 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.18478 -0.72544 -0.43444 0.97094 0.68403 86 4YY -0.39619 -0.68640 -0.62104 0.85722 0.55047 87 4ZZ 0.31547 -0.73563 -0.54581 0.94536 0.52487 88 4XY 0.58098 -0.03903 -0.06566 -0.03192 -0.12207 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 -0.26317 0.08793 0.05732 -0.09928 -0.04554 92 2S -0.39666 -0.17319 -0.08901 0.15416 0.08587 93 8 H 1S 0.26317 0.08793 -0.05732 -0.09928 -0.04554 94 2S 0.39666 -0.17319 0.08901 0.15416 0.08587 95 9 H 1S -0.26317 0.08793 -0.11464 0.00000 0.09108 96 2S -0.39666 -0.17319 0.17801 0.00000 -0.17174 97 10 H 1S 0.26317 0.08793 -0.05732 0.09928 -0.04554 98 2S 0.39666 -0.17319 0.08901 -0.15416 0.08587 99 11 H 1S -0.26317 0.08793 0.05732 0.09928 -0.04554 100 2S -0.39666 -0.17319 -0.08901 -0.15416 0.08587 101 12 H 1S 0.26317 0.08793 0.11464 0.00000 0.09108 102 2S 0.39666 -0.17319 -0.17801 0.00000 -0.17174 101 102 (E2G)--V (B1U)--V Eigenvalues -- 4.33035 4.66590 1 1 C 1S 0.00000 -0.21551 2 2S 0.00000 1.01174 3 2PX -0.19070 0.00000 4 2PY 0.00000 0.16202 5 2PZ 0.00000 0.00000 6 3S 0.00000 3.54164 7 3PX 0.19235 0.00000 8 3PY 0.00000 -1.47982 9 3PZ 0.00000 0.00000 10 4XX 0.00000 -1.13100 11 4YY 0.00000 -0.79987 12 4ZZ 0.00000 -0.73597 13 4XY 0.14759 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 C 1S -0.24369 0.21551 17 2S 1.42804 -1.01174 18 2PX -0.07075 0.14031 19 2PY 0.15095 -0.08101 20 2PZ 0.00000 0.00000 21 3S 1.54682 -3.54164 22 3PX 0.22227 -1.28156 23 3PY -0.23938 0.73991 24 3PZ 0.00000 0.00000 25 4XX -0.96339 0.88265 26 4YY -1.17483 1.04821 27 4ZZ -0.90910 0.73597 28 4XY -0.06385 0.16556 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 C 1S 0.24369 -0.21551 32 2S -1.42804 1.01174 33 2PX 0.07075 -0.14031 34 2PY 0.15095 -0.08101 35 2PZ 0.00000 0.00000 36 3S -1.54682 3.54164 37 3PX -0.22227 1.28156 38 3PY -0.23938 0.73991 39 3PZ 0.00000 0.00000 40 4XX 0.96339 -0.88265 41 4YY 1.17483 -1.04821 42 4ZZ 0.90910 -0.73597 43 4XY -0.06385 0.16556 44 4XZ 0.00000 0.00000 45 4YZ 0.00000 0.00000 46 4 C 1S 0.00000 0.21551 47 2S 0.00000 -1.01174 48 2PX 0.19070 0.00000 49 2PY 0.00000 0.16202 50 2PZ 0.00000 0.00000 51 3S 0.00000 -3.54164 52 3PX -0.19235 0.00000 53 3PY 0.00000 -1.47982 54 3PZ 0.00000 0.00000 55 4XX 0.00000 1.13100 56 4YY 0.00000 0.79987 57 4ZZ 0.00000 0.73597 58 4XY 0.14759 0.00000 59 4XZ 0.00000 0.00000 60 4YZ 0.00000 0.00000 61 5 C 1S -0.24369 -0.21551 62 2S 1.42804 1.01174 63 2PX 0.07075 0.14031 64 2PY -0.15095 -0.08101 65 2PZ 0.00000 0.00000 66 3S 1.54682 3.54164 67 3PX -0.22227 -1.28156 68 3PY 0.23938 0.73991 69 3PZ 0.00000 0.00000 70 4XX -0.96339 -0.88265 71 4YY -1.17483 -1.04821 72 4ZZ -0.90910 -0.73597 73 4XY -0.06385 -0.16556 74 4XZ 0.00000 0.00000 75 4YZ 0.00000 0.00000 76 6 C 1S 0.24369 0.21551 77 2S -1.42804 -1.01174 78 2PX -0.07075 -0.14031 79 2PY -0.15095 -0.08101 80 2PZ 0.00000 0.00000 81 3S -1.54682 -3.54164 82 3PX 0.22227 1.28156 83 3PY 0.23938 0.73991 84 3PZ 0.00000 0.00000 85 4XX 0.96339 0.88265 86 4YY 1.17483 1.04821 87 4ZZ 0.90910 0.73597 88 4XY -0.06385 -0.16556 89 4XZ 0.00000 0.00000 90 4YZ 0.00000 0.00000 91 7 H 1S -0.07888 -0.08505 92 2S 0.14873 -0.12642 93 8 H 1S 0.07888 0.08505 94 2S -0.14873 0.12642 95 9 H 1S 0.00000 -0.08505 96 2S 0.00000 -0.12642 97 10 H 1S -0.07888 0.08505 98 2S 0.14873 0.12642 99 11 H 1S 0.07888 -0.08505 100 2S -0.14873 -0.12642 101 12 H 1S 0.00000 0.08505 102 2S 0.00000 0.12642 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05263 2 2S -0.06350 0.32977 3 2PX 0.00000 0.00000 0.42061 4 2PY -0.00043 -0.00600 0.00000 0.42233 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 6 3S -0.16720 0.25652 0.00000 0.00968 0.00000 7 3PX 0.00000 0.00000 0.13028 0.00000 0.00000 8 3PY -0.00414 0.02726 0.00000 0.12179 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22303 10 4XX -0.01636 -0.00432 0.00000 -0.01286 0.00000 11 4YY -0.02070 0.00303 0.00000 0.02125 0.00000 12 4ZZ -0.01128 -0.01602 0.00000 -0.00068 0.00000 13 4XY 0.00000 0.00000 -0.01689 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 -0.00759 16 2 C 1S 0.01703 -0.03429 0.06880 0.04046 0.00000 17 2S -0.03429 0.05982 -0.14435 -0.07978 0.00000 18 2PX -0.06944 0.14127 -0.23472 -0.14181 0.00000 19 2PY -0.03936 0.08512 -0.14704 -0.06796 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.21408 21 3S 0.00365 0.02522 -0.09785 -0.09495 0.00000 22 3PX -0.00809 0.03576 -0.05356 -0.04147 0.00000 23 3PY -0.00781 0.01394 -0.07282 -0.00462 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14012 25 4XX -0.00417 0.00726 0.00357 -0.01041 0.00000 26 4YY 0.00053 -0.00272 0.00243 0.01281 0.00000 27 4ZZ 0.00189 -0.00434 0.00502 0.00382 0.00000 28 4XY -0.00505 0.00971 -0.01058 0.00134 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01066 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00663 31 3 C 1S -0.00319 0.00863 -0.00908 -0.01181 0.00000 32 2S 0.00863 -0.02028 0.02527 0.02994 0.00000 33 2PX 0.00568 -0.01329 0.01739 0.00897 0.00000 34 2PY 0.01377 -0.03685 0.02937 0.03952 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01690 36 3S -0.00589 -0.00774 -0.00726 0.05780 0.00000 37 3PX -0.00821 0.00789 -0.01817 -0.01932 0.00000 38 3PY 0.00366 -0.01543 0.00251 0.04001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 40 4XX -0.00025 0.00098 -0.00141 -0.00089 0.00000 41 4YY -0.00053 0.00113 -0.00358 -0.00334 0.00000 42 4ZZ 0.00014 0.00004 0.00026 0.00031 0.00000 43 4XY -0.00203 0.00435 -0.00838 -0.00587 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00331 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01088 46 4 C 1S -0.00362 0.00617 0.00000 -0.00847 0.00000 47 2S 0.00617 -0.01284 0.00000 0.01826 0.00000 48 2PX 0.00000 0.00000 -0.03532 0.00000 0.00000 49 2PY 0.00847 -0.01826 0.00000 0.02567 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13239 51 3S 0.02739 -0.03959 0.00000 0.05565 0.00000 52 3PX 0.00000 0.00000 -0.02690 0.00000 0.00000 53 3PY 0.01332 -0.01821 0.00000 0.01442 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10861 55 4XX -0.00028 0.00085 0.00000 -0.00042 0.00000 56 4YY 0.00021 -0.00089 0.00000 0.00036 0.00000 57 4ZZ -0.00044 0.00052 0.00000 -0.00016 0.00000 58 4XY 0.00000 0.00000 -0.00310 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 0.00090 61 5 C 1S -0.00319 0.00863 0.00908 -0.01181 0.00000 62 2S 0.00863 -0.02028 -0.02527 0.02994 0.00000 63 2PX -0.00568 0.01329 0.01739 -0.00897 0.00000 64 2PY 0.01377 -0.03685 -0.02937 0.03952 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01690 66 3S -0.00589 -0.00774 0.00726 0.05780 0.00000 67 3PX 0.00821 -0.00789 -0.01817 0.01932 0.00000 68 3PY 0.00366 -0.01543 -0.00251 0.04001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 70 4XX -0.00025 0.00098 0.00141 -0.00089 0.00000 71 4YY -0.00053 0.00113 0.00358 -0.00334 0.00000 72 4ZZ 0.00014 0.00004 -0.00026 0.00031 0.00000 73 4XY 0.00203 -0.00435 -0.00838 0.00587 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00331 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01088 76 6 C 1S 0.01703 -0.03429 -0.06880 0.04046 0.00000 77 2S -0.03429 0.05982 0.14435 -0.07978 0.00000 78 2PX 0.06944 -0.14127 -0.23472 0.14181 0.00000 79 2PY -0.03936 0.08512 0.14704 -0.06796 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.21408 81 3S 0.00365 0.02522 0.09785 -0.09495 0.00000 82 3PX 0.00809 -0.03576 -0.05356 0.04147 0.00000 83 3PY -0.00781 0.01394 0.07282 -0.00462 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14012 85 4XX -0.00417 0.00726 -0.00357 -0.01041 0.00000 86 4YY 0.00053 -0.00272 -0.00243 0.01281 0.00000 87 4ZZ 0.00189 -0.00434 -0.00502 0.00382 0.00000 88 4XY 0.00505 -0.00971 -0.01058 -0.00134 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01066 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00663 91 7 H 1S 0.01273 -0.02709 -0.04810 0.00372 0.00000 92 2S 0.01610 -0.02882 -0.09788 0.00122 0.00000 93 8 H 1S -0.00820 0.01902 0.02959 -0.01925 0.00000 94 2S -0.01339 0.02849 0.05647 -0.04219 0.00000 95 9 H 1S -0.00084 0.00169 0.00000 -0.00398 0.00000 96 2S 0.00129 -0.00182 0.00000 -0.00238 0.00000 97 10 H 1S -0.00820 0.01902 -0.02959 -0.01925 0.00000 98 2S -0.01339 0.02849 -0.05647 -0.04219 0.00000 99 11 H 1S 0.01273 -0.02709 0.04810 0.00372 0.00000 100 2S 0.01610 -0.02882 0.09788 0.00122 0.00000 101 12 H 1S -0.06042 0.11440 0.00000 0.26801 0.00000 102 2S -0.01389 0.02610 0.00000 0.24183 0.00000 6 7 8 9 10 6 3S 0.22659 7 3PX 0.00000 0.04656 8 3PY 0.02099 0.00000 0.04043 9 3PZ 0.00000 0.00000 0.00000 0.15223 10 4XX -0.00531 0.00000 -0.00339 0.00000 0.00127 11 4YY 0.00565 0.00000 0.00533 0.00000 -0.00101 12 4ZZ -0.01135 0.00000 -0.00146 0.00000 0.00034 13 4XY 0.00000 -0.00400 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 -0.00487 0.00000 16 2 C 1S 0.00365 0.01081 0.00310 0.00000 -0.00443 17 2S 0.02522 -0.02995 -0.02400 0.00000 0.00706 18 2PX 0.13116 -0.06635 -0.03409 0.00000 -0.00433 19 2PY 0.03726 -0.06544 0.00817 0.00000 0.00853 20 2PZ 0.00000 0.00000 0.00000 0.14012 0.00000 21 3S -0.00541 -0.01319 -0.02688 0.00000 0.00815 22 3PX 0.02988 -0.01362 -0.00822 0.00000 -0.00114 23 3PY -0.00202 -0.02725 0.00685 0.00000 0.00290 24 3PZ 0.00000 0.00000 0.00000 0.09271 0.00000 25 4XX 0.00379 0.00031 -0.00149 0.00000 0.00063 26 4YY -0.00115 0.00131 0.00303 0.00000 -0.00055 27 4ZZ -0.00228 0.00096 0.00103 0.00000 -0.00031 28 4XY 0.01075 -0.00400 0.00071 0.00000 -0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00715 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00505 0.00000 31 3 C 1S -0.00589 -0.00728 0.00528 0.00000 0.00106 32 2S -0.00774 0.01731 0.00088 0.00000 -0.00217 33 2PX -0.05368 0.03275 0.01007 0.00000 0.00017 34 2PY -0.02261 0.03190 -0.01091 0.00000 -0.00365 35 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 36 3S 0.00800 0.00756 0.01170 0.00000 -0.00332 37 3PX -0.00635 0.00338 -0.00147 0.00000 0.00063 38 3PY -0.01239 0.00475 0.00527 0.00000 -0.00197 39 3PZ 0.00000 0.00000 0.00000 -0.02632 0.00000 40 4XX -0.00017 -0.00210 0.00078 0.00000 0.00012 41 4YY 0.00144 -0.00028 -0.00162 0.00000 0.00015 42 4ZZ -0.00003 -0.00018 0.00029 0.00000 0.00004 43 4XY 0.00582 -0.00368 -0.00195 0.00000 -0.00014 44 4XZ 0.00000 0.00000 0.00000 -0.00288 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00752 0.00000 46 4 C 1S 0.02739 0.00000 -0.01332 0.00000 -0.00028 47 2S -0.03959 0.00000 0.01821 0.00000 0.00085 48 2PX 0.00000 -0.02690 0.00000 0.00000 0.00000 49 2PY -0.05565 0.00000 0.01442 0.00000 0.00042 50 2PZ 0.00000 0.00000 0.00000 -0.10861 0.00000 51 3S -0.06429 0.00000 0.02490 0.00000 0.00121 52 3PX 0.00000 -0.00940 0.00000 0.00000 0.00000 53 3PY -0.02490 0.00000 0.00239 0.00000 -0.00025 54 3PZ 0.00000 0.00000 0.00000 -0.08584 0.00000 55 4XX 0.00121 0.00000 0.00025 0.00000 0.00006 56 4YY 0.00054 0.00000 -0.00097 0.00000 -0.00025 57 4ZZ 0.00137 0.00000 -0.00037 0.00000 0.00001 58 4XY 0.00000 -0.00287 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 0.00006 0.00000 61 5 C 1S -0.00589 0.00728 0.00528 0.00000 0.00106 62 2S -0.00774 -0.01731 0.00088 0.00000 -0.00217 63 2PX 0.05368 0.03275 -0.01007 0.00000 -0.00017 64 2PY -0.02261 -0.03190 -0.01091 0.00000 -0.00365 65 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 66 3S 0.00800 -0.00756 0.01170 0.00000 -0.00332 67 3PX 0.00635 0.00338 0.00147 0.00000 -0.00063 68 3PY -0.01239 -0.00475 0.00527 0.00000 -0.00197 69 3PZ 0.00000 0.00000 0.00000 -0.02632 0.00000 70 4XX -0.00017 0.00210 0.00078 0.00000 0.00012 71 4YY 0.00144 0.00028 -0.00162 0.00000 0.00015 72 4ZZ -0.00003 0.00018 0.00029 0.00000 0.00004 73 4XY -0.00582 -0.00368 0.00195 0.00000 0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00288 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00752 0.00000 76 6 C 1S 0.00365 -0.01081 0.00310 0.00000 -0.00443 77 2S 0.02522 0.02995 -0.02400 0.00000 0.00706 78 2PX -0.13116 -0.06635 0.03409 0.00000 0.00433 79 2PY 0.03726 0.06544 0.00817 0.00000 0.00853 80 2PZ 0.00000 0.00000 0.00000 0.14012 0.00000 81 3S -0.00541 0.01319 -0.02688 0.00000 0.00815 82 3PX -0.02988 -0.01362 0.00822 0.00000 0.00114 83 3PY -0.00202 0.02725 0.00685 0.00000 0.00290 84 3PZ 0.00000 0.00000 0.00000 0.09271 0.00000 85 4XX 0.00379 -0.00031 -0.00149 0.00000 0.00063 86 4YY -0.00115 -0.00131 0.00303 0.00000 -0.00055 87 4ZZ -0.00228 -0.00096 0.00103 0.00000 -0.00031 88 4XY -0.01075 -0.00400 -0.00071 0.00000 0.00057 89 4XZ 0.00000 0.00000 0.00000 -0.00715 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00505 0.00000 91 7 H 1S -0.05392 -0.01232 0.00670 0.00000 0.00839 92 2S -0.04980 -0.02617 0.00684 0.00000 0.00623 93 8 H 1S 0.03815 0.02861 -0.00456 0.00000 0.00023 94 2S 0.03783 0.03787 -0.00821 0.00000 0.00104 95 9 H 1S 0.01597 0.00000 -0.00340 0.00000 -0.00067 96 2S 0.01988 0.00000 -0.00916 0.00000 -0.00183 97 10 H 1S 0.03815 -0.02861 -0.00456 0.00000 0.00023 98 2S 0.03783 -0.03787 -0.00821 0.00000 0.00104 99 11 H 1S -0.05392 0.01232 0.00670 0.00000 0.00839 100 2S -0.04980 0.02617 0.00684 0.00000 0.00623 101 12 H 1S 0.10433 0.00000 0.08472 0.00000 -0.01075 102 2S 0.03458 0.00000 0.06654 0.00000 -0.00980 11 12 13 14 15 11 4YY 0.00190 12 4ZZ -0.00013 0.00092 13 4XY 0.00000 0.00000 0.00106 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 16 2 C 1S 0.00079 0.00189 -0.00488 0.00000 0.00000 17 2S -0.00252 -0.00434 0.00985 0.00000 0.00000 18 2PX -0.00075 -0.00581 0.01183 0.00000 0.00000 19 2PY -0.01252 -0.00244 -0.00138 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01107 -0.00592 21 3S -0.00551 -0.00228 0.00785 0.00000 0.00000 22 3PX -0.00101 -0.00137 0.00290 0.00000 0.00000 23 3PY -0.00353 -0.00032 0.00121 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00795 -0.00367 25 4XX -0.00084 -0.00027 -0.00046 0.00000 0.00000 26 4YY 0.00089 0.00006 0.00009 0.00000 0.00000 27 4ZZ 0.00011 0.00029 -0.00036 0.00000 0.00000 28 4XY 0.00041 -0.00039 0.00046 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00026 30 4YZ 0.00000 0.00000 0.00000 0.00039 -0.00004 31 3 C 1S -0.00184 0.00014 -0.00116 0.00000 0.00000 32 2S 0.00428 0.00004 0.00226 0.00000 0.00000 33 2PX 0.00100 -0.00014 0.00097 0.00000 0.00000 34 2PY 0.01009 -0.00038 0.00665 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01107 -0.00257 36 3S 0.00460 -0.00003 0.00372 0.00000 0.00000 37 3PX -0.00110 -0.00034 0.00142 0.00000 0.00000 38 3PY 0.00445 0.00001 0.00189 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00795 -0.00126 40 4XX -0.00039 0.00002 -0.00025 0.00000 0.00000 41 4YY 0.00005 -0.00011 0.00036 0.00000 0.00000 42 4ZZ -0.00013 0.00004 -0.00015 0.00000 0.00000 43 4XY -0.00011 -0.00015 0.00036 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00006 45 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00022 46 4 C 1S 0.00021 -0.00044 0.00000 0.00000 0.00000 47 2S -0.00089 0.00052 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00310 0.00000 0.00000 49 2PY -0.00036 0.00016 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 51 3S 0.00054 0.00137 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00287 0.00000 0.00000 53 3PY 0.00097 0.00037 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 55 4XX -0.00025 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00055 -0.00004 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00018 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00071 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 61 5 C 1S -0.00184 0.00014 0.00116 0.00000 0.00000 62 2S 0.00428 0.00004 -0.00226 0.00000 0.00000 63 2PX -0.00100 0.00014 0.00097 0.00000 0.00000 64 2PY 0.01009 -0.00038 -0.00665 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01107 -0.00257 66 3S 0.00460 -0.00003 -0.00372 0.00000 0.00000 67 3PX 0.00110 0.00034 0.00142 0.00000 0.00000 68 3PY 0.00445 0.00001 -0.00189 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00795 -0.00126 70 4XX -0.00039 0.00002 0.00025 0.00000 0.00000 71 4YY 0.00005 -0.00011 -0.00036 0.00000 0.00000 72 4ZZ -0.00013 0.00004 0.00015 0.00000 0.00000 73 4XY 0.00011 0.00015 0.00036 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 0.00006 75 4YZ 0.00000 0.00000 0.00000 0.00039 -0.00022 76 6 C 1S 0.00079 0.00189 0.00488 0.00000 0.00000 77 2S -0.00252 -0.00434 -0.00985 0.00000 0.00000 78 2PX 0.00075 0.00581 0.01183 0.00000 0.00000 79 2PY -0.01252 -0.00244 0.00138 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01107 -0.00592 81 3S -0.00551 -0.00228 -0.00785 0.00000 0.00000 82 3PX 0.00101 0.00137 0.00290 0.00000 0.00000 83 3PY -0.00353 -0.00032 -0.00121 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00795 -0.00367 85 4XX -0.00084 -0.00027 0.00046 0.00000 0.00000 86 4YY 0.00089 0.00006 -0.00009 0.00000 0.00000 87 4ZZ 0.00011 0.00029 0.00036 0.00000 0.00000 88 4XY -0.00041 0.00039 0.00046 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00004 0.00026 90 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00004 91 7 H 1S -0.00562 0.00077 0.00403 0.00000 0.00000 92 2S -0.00527 0.00126 0.00672 0.00000 0.00000 93 8 H 1S -0.00257 -0.00011 0.00084 0.00000 0.00000 94 2S -0.00400 -0.00042 0.00012 0.00000 0.00000 95 9 H 1S 0.00144 0.00003 0.00000 0.00000 0.00000 96 2S 0.00329 -0.00012 0.00000 0.00000 0.00000 97 10 H 1S -0.00257 -0.00011 -0.00084 0.00000 0.00000 98 2S -0.00400 -0.00042 -0.00012 0.00000 0.00000 99 11 H 1S -0.00562 0.00077 -0.00403 0.00000 0.00000 100 2S -0.00527 0.00126 -0.00672 0.00000 0.00000 101 12 H 1S 0.01666 -0.00610 0.00000 0.00000 0.00000 102 2S 0.01563 -0.00224 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05263 17 2S -0.06350 0.32977 18 2PX 0.00037 0.00520 0.42190 19 2PY -0.00021 -0.00300 -0.00075 0.42104 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 21 3S -0.16720 0.25652 -0.00838 0.00484 0.00000 22 3PX 0.00359 -0.02361 0.12392 0.00368 0.00000 23 3PY -0.00207 0.01363 0.00368 0.12816 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22303 25 4XX -0.01961 0.00119 -0.00469 0.01733 0.00000 26 4YY -0.01744 -0.00248 -0.00258 -0.01313 0.00000 27 4ZZ -0.01128 -0.01602 0.00059 -0.00034 0.00000 28 4XY 0.00217 -0.00367 0.01899 -0.00122 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00658 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 31 3 C 1S 0.01703 -0.03429 -0.00064 0.07981 0.00000 32 2S -0.03429 0.05982 -0.00308 -0.16490 0.00000 33 2PX -0.00064 -0.00308 0.01543 0.00261 0.00000 34 2PY -0.07981 0.16490 -0.00261 -0.31811 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.21408 36 3S 0.00365 0.02522 0.03331 -0.13221 0.00000 37 3PX 0.00272 0.00581 0.03263 0.02306 0.00000 38 3PY -0.01091 0.03794 -0.00829 -0.09081 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14012 40 4XX 0.00314 -0.00751 0.00013 0.01222 0.00000 41 4YY -0.00678 0.01205 0.00079 -0.00582 0.00000 42 4ZZ 0.00189 -0.00434 -0.00080 0.00625 0.00000 43 4XY 0.00017 0.00013 0.01357 -0.00107 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01255 46 4 C 1S -0.00319 0.00863 0.00568 -0.01377 0.00000 47 2S 0.00863 -0.02028 -0.01329 0.03685 0.00000 48 2PX -0.00908 0.02527 0.01739 -0.02937 0.00000 49 2PY 0.01181 -0.02994 -0.00897 0.03952 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01690 51 3S -0.00589 -0.00774 -0.05368 0.02261 0.00000 52 3PX -0.00728 0.01731 0.03275 -0.03190 0.00000 53 3PY -0.00528 -0.00088 -0.01007 -0.01091 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 55 4XX 0.00106 -0.00217 0.00017 0.00365 0.00000 56 4YY -0.00184 0.00428 0.00100 -0.01009 0.00000 57 4ZZ 0.00014 0.00004 -0.00014 0.00038 0.00000 58 4XY 0.00116 -0.00226 -0.00097 0.00665 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01107 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00257 61 5 C 1S -0.00362 0.00617 0.00733 -0.00423 0.00000 62 2S 0.00617 -0.01284 -0.01581 0.00913 0.00000 63 2PX -0.00733 0.01581 0.01042 -0.02641 0.00000 64 2PY 0.00423 -0.00913 -0.02641 -0.02007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13239 66 3S 0.02739 -0.03959 -0.04820 0.02783 0.00000 67 3PX -0.01153 0.01577 0.00409 -0.01789 0.00000 68 3PY 0.00666 -0.00910 -0.01789 -0.01657 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10861 70 4XX 0.00009 -0.00045 0.00101 0.00210 0.00000 71 4YY -0.00016 0.00042 -0.00097 -0.00212 0.00000 72 4ZZ -0.00044 0.00052 0.00014 -0.00008 0.00000 73 4XY -0.00025 0.00087 0.00111 0.00114 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00078 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 76 6 C 1S -0.00319 0.00863 0.01477 0.00196 0.00000 77 2S 0.00863 -0.02028 -0.03856 -0.00691 0.00000 78 2PX -0.01477 0.03856 0.05059 0.01020 0.00000 79 2PY 0.00196 -0.00691 -0.01020 0.00632 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01690 81 3S -0.00589 -0.00774 -0.04642 0.03518 0.00000 82 3PX 0.00093 0.00942 0.01818 -0.01848 0.00000 83 3PY 0.00894 -0.01455 -0.04031 0.00366 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 85 4XX -0.00198 0.00436 0.01084 0.00450 0.00000 86 4YY 0.00120 -0.00225 -0.00468 -0.00230 0.00000 87 4ZZ 0.00014 0.00004 -0.00040 -0.00007 0.00000 88 4XY -0.00087 0.00210 0.00303 0.00184 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00777 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00830 91 7 H 1S -0.00820 0.01902 0.03147 0.01600 0.00000 92 2S -0.01339 0.02849 0.06477 0.02782 0.00000 93 8 H 1S -0.00084 0.00169 0.00344 -0.00199 0.00000 94 2S 0.00129 -0.00182 0.00206 -0.00119 0.00000 95 9 H 1S -0.00820 0.01902 0.00188 -0.03525 0.00000 96 2S -0.01339 0.02849 0.00830 -0.07000 0.00000 97 10 H 1S 0.01273 -0.02709 0.02083 0.04352 0.00000 98 2S 0.01610 -0.02882 0.04789 0.08537 0.00000 99 11 H 1S -0.06042 0.11440 -0.23210 0.13400 0.00000 100 2S -0.01389 0.02610 -0.20943 0.12092 0.00000 101 12 H 1S 0.01273 -0.02709 -0.02727 -0.03980 0.00000 102 2S 0.01610 -0.02882 -0.04999 -0.08416 0.00000 21 22 23 24 25 21 3S 0.22659 22 3PX -0.01818 0.04197 23 3PY 0.01049 0.00265 0.04503 24 3PZ 0.00000 0.00000 0.00000 0.15223 25 4XX 0.00291 -0.00123 0.00417 0.00000 0.00137 26 4YY -0.00257 -0.00045 -0.00320 0.00000 -0.00063 27 4ZZ -0.01135 0.00126 -0.00073 0.00000 -0.00001 28 4XY -0.00548 0.00478 -0.00045 0.00000 -0.00041 29 4XZ 0.00000 0.00000 0.00000 0.00422 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00243 0.00000 31 3 C 1S 0.00365 0.00272 0.01091 0.00000 0.00314 32 2S 0.02522 0.00581 -0.03794 0.00000 -0.00751 33 2PX 0.03331 0.03263 0.00829 0.00000 0.00013 34 2PY 0.13221 -0.02306 -0.09081 0.00000 -0.01222 35 2PZ 0.00000 0.00000 0.00000 0.14012 0.00000 36 3S -0.00541 0.01669 -0.02487 0.00000 -0.00798 37 3PX 0.01669 0.01709 0.00951 0.00000 0.00085 38 3PY 0.02487 -0.00951 -0.02386 0.00000 -0.00420 39 3PZ 0.00000 0.00000 0.00000 0.09271 0.00000 40 4XX -0.00798 0.00085 0.00420 0.00000 0.00045 41 4YY 0.01062 -0.00137 -0.00202 0.00000 -0.00012 42 4ZZ -0.00228 -0.00041 0.00135 0.00000 0.00027 43 4XY -0.00291 0.00301 -0.00001 0.00000 -0.00021 44 4XZ 0.00000 0.00000 0.00000 -0.00080 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00872 0.00000 46 4 C 1S -0.00589 -0.00821 -0.00366 0.00000 -0.00025 47 2S -0.00774 0.00789 0.01543 0.00000 0.00098 48 2PX -0.00726 -0.01817 -0.00251 0.00000 -0.00141 49 2PY -0.05780 0.01932 0.04001 0.00000 0.00089 50 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 51 3S 0.00800 -0.00635 0.01239 0.00000 -0.00017 52 3PX 0.00756 0.00338 -0.00475 0.00000 -0.00210 53 3PY -0.01170 0.00147 0.00527 0.00000 -0.00078 54 3PZ 0.00000 0.00000 0.00000 -0.02632 0.00000 55 4XX -0.00332 0.00063 0.00197 0.00000 0.00012 56 4YY 0.00460 -0.00110 -0.00445 0.00000 -0.00039 57 4ZZ -0.00003 -0.00034 -0.00001 0.00000 0.00002 58 4XY -0.00372 -0.00142 0.00189 0.00000 0.00025 59 4XZ 0.00000 0.00000 0.00000 -0.00795 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00126 0.00000 61 5 C 1S 0.02739 0.01153 -0.00666 0.00000 0.00009 62 2S -0.03959 -0.01577 0.00910 0.00000 -0.00045 63 2PX 0.04820 0.00409 -0.01789 0.00000 -0.00101 64 2PY -0.02783 -0.01789 -0.01657 0.00000 -0.00210 65 2PZ 0.00000 0.00000 0.00000 -0.10861 0.00000 66 3S -0.06429 -0.02156 0.01245 0.00000 0.00071 67 3PX 0.02156 -0.00056 -0.00510 0.00000 -0.00165 68 3PY -0.01245 -0.00510 -0.00645 0.00000 -0.00153 69 3PZ 0.00000 0.00000 0.00000 -0.08584 0.00000 70 4XX 0.00071 0.00165 0.00153 0.00000 0.00011 71 4YY 0.00104 -0.00103 -0.00189 0.00000 0.00006 72 4ZZ 0.00137 0.00032 -0.00019 0.00000 -0.00002 73 4XY 0.00033 0.00019 0.00155 0.00000 -0.00033 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S -0.00589 -0.00093 0.00894 0.00000 -0.00198 77 2S -0.00774 -0.00942 -0.01455 0.00000 0.00436 78 2PX 0.04642 0.01818 0.04031 0.00000 -0.01084 79 2PY 0.03518 0.01848 0.00366 0.00000 0.00450 80 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 81 3S 0.00800 -0.01391 -0.00069 0.00000 0.00541 82 3PX 0.01391 0.00622 0.00311 0.00000 -0.00389 83 3PY -0.00069 -0.00311 0.00243 0.00000 0.00179 84 3PZ 0.00000 0.00000 0.00000 -0.02632 0.00000 85 4XX 0.00541 0.00389 0.00179 0.00000 0.00026 86 4YY -0.00413 -0.00198 -0.00015 0.00000 -0.00036 87 4ZZ -0.00003 -0.00016 0.00030 0.00000 -0.00019 88 4XY 0.00210 0.00118 0.00249 0.00000 -0.00033 89 4XZ 0.00000 0.00000 0.00000 -0.00507 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00625 0.00000 91 7 H 1S 0.03815 0.01826 0.02250 0.00000 -0.00250 92 2S 0.03783 0.02605 0.02869 0.00000 -0.00283 93 8 H 1S 0.01597 0.00294 -0.00170 0.00000 0.00091 94 2S 0.01988 0.00793 -0.00458 0.00000 0.00201 95 9 H 1S 0.03815 -0.01036 -0.02706 0.00000 -0.00124 96 2S 0.03783 -0.01182 -0.03690 0.00000 -0.00265 97 10 H 1S -0.05392 0.00036 0.01402 0.00000 0.00091 98 2S -0.04980 0.00717 0.02609 0.00000 0.00264 99 11 H 1S 0.10433 -0.07337 0.04236 0.00000 0.00981 100 2S 0.03458 -0.05762 0.03327 0.00000 0.00927 101 12 H 1S -0.05392 -0.01197 -0.00732 0.00000 -0.00514 102 2S -0.04980 -0.01901 -0.01925 0.00000 -0.00744 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00022 0.00092 28 4XY 0.00009 0.00023 0.00156 29 4XZ 0.00000 0.00000 0.00000 0.00035 30 4YZ 0.00000 0.00000 0.00000 0.00021 0.00059 31 3 C 1S -0.00678 0.00189 -0.00017 0.00000 0.00000 32 2S 0.01205 -0.00434 -0.00013 0.00000 0.00000 33 2PX 0.00079 -0.00080 -0.01357 0.00000 0.00000 34 2PY 0.00582 -0.00625 -0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00041 -0.01255 36 3S 0.01062 -0.00228 0.00291 0.00000 0.00000 37 3PX -0.00137 -0.00041 -0.00301 0.00000 0.00000 38 3PY 0.00202 -0.00135 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00080 -0.00872 40 4XX -0.00012 0.00027 0.00021 0.00000 0.00000 41 4YY -0.00008 -0.00048 -0.00001 0.00000 0.00000 42 4ZZ -0.00048 0.00029 -0.00003 0.00000 0.00000 43 4XY 0.00001 0.00003 0.00123 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00032 45 4YZ 0.00000 0.00000 0.00000 0.00032 0.00007 46 4 C 1S -0.00053 0.00014 0.00203 0.00000 0.00000 47 2S 0.00113 0.00004 -0.00435 0.00000 0.00000 48 2PX -0.00358 0.00026 0.00838 0.00000 0.00000 49 2PY 0.00334 -0.00031 -0.00587 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00331 -0.01088 51 3S 0.00144 -0.00003 -0.00582 0.00000 0.00000 52 3PX -0.00028 -0.00018 0.00368 0.00000 0.00000 53 3PY 0.00162 -0.00029 -0.00195 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00288 -0.00752 55 4XX 0.00015 0.00004 0.00014 0.00000 0.00000 56 4YY 0.00005 -0.00013 0.00011 0.00000 0.00000 57 4ZZ -0.00011 0.00004 0.00015 0.00000 0.00000 58 4XY -0.00036 0.00015 0.00036 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00004 0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00022 61 5 C 1S -0.00016 -0.00044 -0.00025 0.00000 0.00000 62 2S 0.00042 0.00052 0.00087 0.00000 0.00000 63 2PX 0.00097 -0.00014 -0.00111 0.00000 0.00000 64 2PY 0.00212 0.00008 -0.00114 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00078 -0.00045 66 3S 0.00104 0.00137 0.00033 0.00000 0.00000 67 3PX 0.00103 -0.00032 -0.00019 0.00000 0.00000 68 3PY 0.00189 0.00019 -0.00155 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00003 70 4XX 0.00006 -0.00002 -0.00033 0.00000 0.00000 71 4YY -0.00013 0.00000 0.00009 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 73 4XY 0.00009 0.00002 0.00023 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 0.00036 75 4YZ 0.00000 0.00000 0.00000 0.00036 0.00050 76 6 C 1S 0.00120 0.00014 0.00087 0.00000 0.00000 77 2S -0.00225 0.00004 -0.00210 0.00000 0.00000 78 2PX 0.00468 0.00040 0.00303 0.00000 0.00000 79 2PY -0.00230 -0.00007 -0.00184 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00777 0.00830 81 3S -0.00413 -0.00003 -0.00210 0.00000 0.00000 82 3PX 0.00198 0.00016 0.00118 0.00000 0.00000 83 3PY -0.00015 0.00030 -0.00249 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00507 0.00625 85 4XX -0.00036 -0.00019 0.00033 0.00000 0.00000 86 4YY 0.00040 0.00011 0.00003 0.00000 0.00000 87 4ZZ 0.00011 0.00004 0.00001 0.00000 0.00000 88 4XY -0.00003 -0.00001 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00035 -0.00016 90 4YZ 0.00000 0.00000 0.00000 0.00016 0.00017 91 7 H 1S 0.00016 -0.00011 0.00098 0.00000 0.00000 92 2S -0.00013 -0.00042 0.00246 0.00000 0.00000 93 8 H 1S -0.00015 0.00003 -0.00106 0.00000 0.00000 94 2S -0.00055 -0.00012 -0.00256 0.00000 0.00000 95 9 H 1S -0.00110 -0.00011 0.00182 0.00000 0.00000 96 2S -0.00031 -0.00042 0.00258 0.00000 0.00000 97 10 H 1S 0.00186 0.00077 0.00902 0.00000 0.00000 98 2S -0.00169 0.00126 0.00911 0.00000 0.00000 99 11 H 1S -0.00389 -0.00610 -0.01370 0.00000 0.00000 100 2S -0.00344 -0.00224 -0.01271 0.00000 0.00000 101 12 H 1S 0.00791 0.00077 0.00499 0.00000 0.00000 102 2S 0.00839 0.00126 0.00239 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05263 32 2S -0.06350 0.32977 33 2PX 0.00037 0.00520 0.42190 34 2PY 0.00021 0.00300 0.00075 0.42104 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 36 3S -0.16720 0.25652 -0.00838 -0.00484 0.00000 37 3PX 0.00359 -0.02361 0.12392 -0.00368 0.00000 38 3PY 0.00207 -0.01363 -0.00368 0.12816 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.22303 40 4XX -0.01961 0.00119 -0.00469 -0.01733 0.00000 41 4YY -0.01744 -0.00248 -0.00258 0.01313 0.00000 42 4ZZ -0.01128 -0.01602 0.00059 0.00034 0.00000 43 4XY -0.00217 0.00367 -0.01899 -0.00122 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00658 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00380 46 4 C 1S 0.01703 -0.03429 -0.06944 0.03936 0.00000 47 2S -0.03429 0.05982 0.14127 -0.08512 0.00000 48 2PX 0.06880 -0.14435 -0.23472 0.14704 0.00000 49 2PY -0.04046 0.07978 0.14181 -0.06796 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.21408 51 3S 0.00365 0.02522 0.13116 -0.03726 0.00000 52 3PX 0.01081 -0.02995 -0.06635 0.06544 0.00000 53 3PY -0.00310 0.02400 0.03409 0.00817 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14012 55 4XX -0.00443 0.00706 -0.00433 -0.00853 0.00000 56 4YY 0.00079 -0.00252 -0.00075 0.01252 0.00000 57 4ZZ 0.00189 -0.00434 -0.00581 0.00244 0.00000 58 4XY 0.00488 -0.00985 -0.01183 -0.00138 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01107 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00592 61 5 C 1S -0.00319 0.00863 0.01477 -0.00196 0.00000 62 2S 0.00863 -0.02028 -0.03856 0.00691 0.00000 63 2PX -0.01477 0.03856 0.05059 -0.01020 0.00000 64 2PY -0.00196 0.00691 0.01020 0.00632 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01690 66 3S -0.00589 -0.00774 -0.04642 -0.03518 0.00000 67 3PX 0.00093 0.00942 0.01818 0.01848 0.00000 68 3PY -0.00894 0.01455 0.04031 0.00366 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 70 4XX -0.00198 0.00436 0.01084 -0.00450 0.00000 71 4YY 0.00120 -0.00225 -0.00468 0.00230 0.00000 72 4ZZ 0.00014 0.00004 -0.00040 0.00007 0.00000 73 4XY 0.00087 -0.00210 -0.00303 0.00184 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00777 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00830 76 6 C 1S -0.00362 0.00617 0.00733 0.00423 0.00000 77 2S 0.00617 -0.01284 -0.01581 -0.00913 0.00000 78 2PX -0.00733 0.01581 0.01042 0.02641 0.00000 79 2PY -0.00423 0.00913 0.02641 -0.02007 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13239 81 3S 0.02739 -0.03959 -0.04820 -0.02783 0.00000 82 3PX -0.01153 0.01577 0.00409 0.01789 0.00000 83 3PY -0.00666 0.00910 0.01789 -0.01657 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10861 85 4XX 0.00009 -0.00045 0.00101 -0.00210 0.00000 86 4YY -0.00016 0.00042 -0.00097 0.00212 0.00000 87 4ZZ -0.00044 0.00052 0.00014 0.00008 0.00000 88 4XY 0.00025 -0.00087 -0.00111 0.00114 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00078 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00045 91 7 H 1S -0.00084 0.00169 0.00344 0.00199 0.00000 92 2S 0.00129 -0.00182 0.00206 0.00119 0.00000 93 8 H 1S -0.00820 0.01902 0.03147 -0.01600 0.00000 94 2S -0.01339 0.02849 0.06477 -0.02782 0.00000 95 9 H 1S 0.01273 -0.02709 -0.02727 0.03980 0.00000 96 2S 0.01610 -0.02882 -0.04999 0.08416 0.00000 97 10 H 1S -0.06042 0.11440 -0.23210 -0.13400 0.00000 98 2S -0.01389 0.02610 -0.20943 -0.12092 0.00000 99 11 H 1S 0.01273 -0.02709 0.02083 -0.04352 0.00000 100 2S 0.01610 -0.02882 0.04789 -0.08537 0.00000 101 12 H 1S -0.00820 0.01902 0.00188 0.03525 0.00000 102 2S -0.01339 0.02849 0.00830 0.07000 0.00000 36 37 38 39 40 36 3S 0.22659 37 3PX -0.01818 0.04197 38 3PY -0.01049 -0.00265 0.04503 39 3PZ 0.00000 0.00000 0.00000 0.15223 40 4XX 0.00291 -0.00123 -0.00417 0.00000 0.00137 41 4YY -0.00257 -0.00045 0.00320 0.00000 -0.00063 42 4ZZ -0.01135 0.00126 0.00073 0.00000 -0.00001 43 4XY 0.00548 -0.00478 -0.00045 0.00000 0.00041 44 4XZ 0.00000 0.00000 0.00000 0.00422 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00243 0.00000 46 4 C 1S 0.00365 -0.00809 0.00781 0.00000 -0.00417 47 2S 0.02522 0.03576 -0.01394 0.00000 0.00726 48 2PX -0.09785 -0.05356 0.07282 0.00000 0.00357 49 2PY 0.09495 0.04147 -0.00462 0.00000 0.01041 50 2PZ 0.00000 0.00000 0.00000 0.14012 0.00000 51 3S -0.00541 0.02988 0.00202 0.00000 0.00379 52 3PX -0.01319 -0.01362 0.02725 0.00000 0.00031 53 3PY 0.02688 0.00822 0.00685 0.00000 0.00149 54 3PZ 0.00000 0.00000 0.00000 0.09271 0.00000 55 4XX 0.00815 -0.00114 -0.00290 0.00000 0.00063 56 4YY -0.00551 -0.00101 0.00353 0.00000 -0.00084 57 4ZZ -0.00228 -0.00137 0.00032 0.00000 -0.00027 58 4XY -0.00785 -0.00290 0.00121 0.00000 0.00046 59 4XZ 0.00000 0.00000 0.00000 -0.00795 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00367 0.00000 61 5 C 1S -0.00589 -0.00093 -0.00894 0.00000 -0.00198 62 2S -0.00774 -0.00942 0.01455 0.00000 0.00436 63 2PX 0.04642 0.01818 -0.04031 0.00000 -0.01084 64 2PY -0.03518 -0.01848 0.00366 0.00000 -0.00450 65 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 66 3S 0.00800 -0.01391 0.00069 0.00000 0.00541 67 3PX 0.01391 0.00622 -0.00311 0.00000 -0.00389 68 3PY 0.00069 0.00311 0.00243 0.00000 -0.00179 69 3PZ 0.00000 0.00000 0.00000 -0.02632 0.00000 70 4XX 0.00541 0.00389 -0.00179 0.00000 0.00026 71 4YY -0.00413 -0.00198 0.00015 0.00000 -0.00036 72 4ZZ -0.00003 -0.00016 -0.00030 0.00000 -0.00019 73 4XY -0.00210 -0.00118 0.00249 0.00000 0.00033 74 4XZ 0.00000 0.00000 0.00000 -0.00507 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00625 0.00000 76 6 C 1S 0.02739 0.01153 0.00666 0.00000 0.00009 77 2S -0.03959 -0.01577 -0.00910 0.00000 -0.00045 78 2PX 0.04820 0.00409 0.01789 0.00000 -0.00101 79 2PY 0.02783 0.01789 -0.01657 0.00000 0.00210 80 2PZ 0.00000 0.00000 0.00000 -0.10861 0.00000 81 3S -0.06429 -0.02156 -0.01245 0.00000 0.00071 82 3PX 0.02156 -0.00056 0.00510 0.00000 -0.00165 83 3PY 0.01245 0.00510 -0.00645 0.00000 0.00153 84 3PZ 0.00000 0.00000 0.00000 -0.08584 0.00000 85 4XX 0.00071 0.00165 -0.00153 0.00000 0.00011 86 4YY 0.00104 -0.00103 0.00189 0.00000 0.00006 87 4ZZ 0.00137 0.00032 0.00019 0.00000 -0.00002 88 4XY -0.00033 -0.00019 0.00155 0.00000 0.00033 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 91 7 H 1S 0.01597 0.00294 0.00170 0.00000 0.00091 92 2S 0.01988 0.00793 0.00458 0.00000 0.00201 93 8 H 1S 0.03815 0.01826 -0.02250 0.00000 -0.00250 94 2S 0.03783 0.02605 -0.02869 0.00000 -0.00283 95 9 H 1S -0.05392 -0.01197 0.00732 0.00000 -0.00514 96 2S -0.04980 -0.01901 0.01925 0.00000 -0.00744 97 10 H 1S 0.10433 -0.07337 -0.04236 0.00000 0.00981 98 2S 0.03458 -0.05762 -0.03327 0.00000 0.00927 99 11 H 1S -0.05392 0.00036 -0.01402 0.00000 0.00091 100 2S -0.04980 0.00717 -0.02609 0.00000 0.00264 101 12 H 1S 0.03815 -0.01036 0.02706 0.00000 -0.00124 102 2S 0.03783 -0.01182 0.03690 0.00000 -0.00265 41 42 43 44 45 41 4YY 0.00105 42 4ZZ 0.00022 0.00092 43 4XY -0.00009 -0.00023 0.00156 44 4XZ 0.00000 0.00000 0.00000 0.00035 45 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00059 46 4 C 1S 0.00053 0.00189 0.00505 0.00000 0.00000 47 2S -0.00272 -0.00434 -0.00971 0.00000 0.00000 48 2PX 0.00243 0.00502 0.01058 0.00000 0.00000 49 2PY -0.01281 -0.00382 0.00134 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01066 -0.00663 51 3S -0.00115 -0.00228 -0.01075 0.00000 0.00000 52 3PX 0.00131 0.00096 0.00400 0.00000 0.00000 53 3PY -0.00303 -0.00103 0.00071 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00715 -0.00505 55 4XX -0.00055 -0.00031 0.00057 0.00000 0.00000 56 4YY 0.00089 0.00011 -0.00041 0.00000 0.00000 57 4ZZ 0.00006 0.00029 0.00039 0.00000 0.00000 58 4XY -0.00009 0.00036 0.00046 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00026 -0.00004 61 5 C 1S 0.00120 0.00014 -0.00087 0.00000 0.00000 62 2S -0.00225 0.00004 0.00210 0.00000 0.00000 63 2PX 0.00468 0.00040 -0.00303 0.00000 0.00000 64 2PY 0.00230 0.00007 -0.00184 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00777 -0.00830 66 3S -0.00413 -0.00003 0.00210 0.00000 0.00000 67 3PX 0.00198 0.00016 -0.00118 0.00000 0.00000 68 3PY 0.00015 -0.00030 -0.00249 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00507 -0.00625 70 4XX -0.00036 -0.00019 -0.00033 0.00000 0.00000 71 4YY 0.00040 0.00011 -0.00003 0.00000 0.00000 72 4ZZ 0.00011 0.00004 -0.00001 0.00000 0.00000 73 4XY 0.00003 0.00001 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00035 0.00016 75 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00017 76 6 C 1S -0.00016 -0.00044 0.00025 0.00000 0.00000 77 2S 0.00042 0.00052 -0.00087 0.00000 0.00000 78 2PX 0.00097 -0.00014 0.00111 0.00000 0.00000 79 2PY -0.00212 -0.00008 -0.00114 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00078 0.00045 81 3S 0.00104 0.00137 -0.00033 0.00000 0.00000 82 3PX 0.00103 -0.00032 0.00019 0.00000 0.00000 83 3PY -0.00189 -0.00019 -0.00155 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00005 0.00003 85 4XX 0.00006 -0.00002 0.00033 0.00000 0.00000 86 4YY -0.00013 0.00000 -0.00009 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 88 4XY -0.00009 -0.00002 0.00023 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00036 90 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00050 91 7 H 1S -0.00015 0.00003 0.00106 0.00000 0.00000 92 2S -0.00055 -0.00012 0.00256 0.00000 0.00000 93 8 H 1S 0.00016 -0.00011 -0.00098 0.00000 0.00000 94 2S -0.00013 -0.00042 -0.00246 0.00000 0.00000 95 9 H 1S 0.00791 0.00077 -0.00499 0.00000 0.00000 96 2S 0.00839 0.00126 -0.00239 0.00000 0.00000 97 10 H 1S -0.00389 -0.00610 0.01370 0.00000 0.00000 98 2S -0.00344 -0.00224 0.01271 0.00000 0.00000 99 11 H 1S 0.00186 0.00077 -0.00902 0.00000 0.00000 100 2S -0.00169 0.00126 -0.00911 0.00000 0.00000 101 12 H 1S -0.00110 -0.00011 -0.00182 0.00000 0.00000 102 2S -0.00031 -0.00042 -0.00258 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05263 47 2S -0.06350 0.32977 48 2PX 0.00000 0.00000 0.42061 49 2PY 0.00043 0.00600 0.00000 0.42233 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 51 3S -0.16720 0.25652 0.00000 -0.00968 0.00000 52 3PX 0.00000 0.00000 0.13028 0.00000 0.00000 53 3PY 0.00414 -0.02726 0.00000 0.12179 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.22303 55 4XX -0.01636 -0.00432 0.00000 0.01286 0.00000 56 4YY -0.02070 0.00303 0.00000 -0.02125 0.00000 57 4ZZ -0.01128 -0.01602 0.00000 0.00068 0.00000 58 4XY 0.00000 0.00000 0.01689 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 0.00759 61 5 C 1S 0.01703 -0.03429 -0.06880 -0.04046 0.00000 62 2S -0.03429 0.05982 0.14435 0.07978 0.00000 63 2PX 0.06944 -0.14127 -0.23472 -0.14181 0.00000 64 2PY 0.03936 -0.08512 -0.14704 -0.06796 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.21408 66 3S 0.00365 0.02522 0.09785 0.09495 0.00000 67 3PX 0.00809 -0.03576 -0.05356 -0.04147 0.00000 68 3PY 0.00781 -0.01394 -0.07282 -0.00462 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14012 70 4XX -0.00417 0.00726 -0.00357 0.01041 0.00000 71 4YY 0.00053 -0.00272 -0.00243 -0.01281 0.00000 72 4ZZ 0.00189 -0.00434 -0.00502 -0.00382 0.00000 73 4XY -0.00505 0.00971 0.01058 -0.00134 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01066 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00663 76 6 C 1S -0.00319 0.00863 0.00908 0.01181 0.00000 77 2S 0.00863 -0.02028 -0.02527 -0.02994 0.00000 78 2PX -0.00568 0.01329 0.01739 0.00897 0.00000 79 2PY -0.01377 0.03685 0.02937 0.03952 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01690 81 3S -0.00589 -0.00774 0.00726 -0.05780 0.00000 82 3PX 0.00821 -0.00789 -0.01817 -0.01932 0.00000 83 3PY -0.00366 0.01543 0.00251 0.04001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02570 85 4XX -0.00025 0.00098 0.00141 0.00089 0.00000 86 4YY -0.00053 0.00113 0.00358 0.00334 0.00000 87 4ZZ 0.00014 0.00004 -0.00026 -0.00031 0.00000 88 4XY -0.00203 0.00435 0.00838 0.00587 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00331 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01088 91 7 H 1S -0.00820 0.01902 0.02959 0.01925 0.00000 92 2S -0.01339 0.02849 0.05647 0.04219 0.00000 93 8 H 1S 0.01273 -0.02709 -0.04810 -0.00372 0.00000 94 2S 0.01610 -0.02882 -0.09788 -0.00122 0.00000 95 9 H 1S -0.06042 0.11440 0.00000 -0.26801 0.00000 96 2S -0.01389 0.02610 0.00000 -0.24183 0.00000 97 10 H 1S 0.01273 -0.02709 0.04810 -0.00372 0.00000 98 2S 0.01610 -0.02882 0.09788 -0.00122 0.00000 99 11 H 1S -0.00820 0.01902 -0.02959 0.01925 0.00000 100 2S -0.01339 0.02849 -0.05647 0.04219 0.00000 101 12 H 1S -0.00084 0.00169 0.00000 0.00398 0.00000 102 2S 0.00129 -0.00182 0.00000 0.00238 0.00000 51 52 53 54 55 51 3S 0.22659 52 3PX 0.00000 0.04656 53 3PY -0.02099 0.00000 0.04043 54 3PZ 0.00000 0.00000 0.00000 0.15223 55 4XX -0.00531 0.00000 0.00339 0.00000 0.00127 56 4YY 0.00565 0.00000 -0.00533 0.00000 -0.00101 57 4ZZ -0.01135 0.00000 0.00146 0.00000 0.00034 58 4XY 0.00000 0.00400 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 0.00487 0.00000 61 5 C 1S 0.00365 -0.01081 -0.00310 0.00000 -0.00443 62 2S 0.02522 0.02995 0.02400 0.00000 0.00706 63 2PX -0.13116 -0.06635 -0.03409 0.00000 0.00433 64 2PY -0.03726 -0.06544 0.00817 0.00000 -0.00853 65 2PZ 0.00000 0.00000 0.00000 0.14012 0.00000 66 3S -0.00541 0.01319 0.02688 0.00000 0.00815 67 3PX -0.02988 -0.01362 -0.00822 0.00000 0.00114 68 3PY 0.00202 -0.02725 0.00685 0.00000 -0.00290 69 3PZ 0.00000 0.00000 0.00000 0.09271 0.00000 70 4XX 0.00379 -0.00031 0.00149 0.00000 0.00063 71 4YY -0.00115 -0.00131 -0.00303 0.00000 -0.00055 72 4ZZ -0.00228 -0.00096 -0.00103 0.00000 -0.00031 73 4XY 0.01075 0.00400 -0.00071 0.00000 -0.00057 74 4XZ 0.00000 0.00000 0.00000 -0.00715 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00505 0.00000 76 6 C 1S -0.00589 0.00728 -0.00528 0.00000 0.00106 77 2S -0.00774 -0.01731 -0.00088 0.00000 -0.00217 78 2PX 0.05368 0.03275 0.01007 0.00000 -0.00017 79 2PY 0.02261 0.03190 -0.01091 0.00000 0.00365 80 2PZ 0.00000 0.00000 0.00000 -0.02570 0.00000 81 3S 0.00800 -0.00756 -0.01170 0.00000 -0.00332 82 3PX 0.00635 0.00338 -0.00147 0.00000 -0.00063 83 3PY 0.01239 0.00475 0.00527 0.00000 0.00197 84 3PZ 0.00000 0.00000 0.00000 -0.02632 0.00000 85 4XX -0.00017 0.00210 -0.00078 0.00000 0.00012 86 4YY 0.00144 0.00028 0.00162 0.00000 0.00015 87 4ZZ -0.00003 0.00018 -0.00029 0.00000 0.00004 88 4XY 0.00582 0.00368 0.00195 0.00000 -0.00014 89 4XZ 0.00000 0.00000 0.00000 0.00288 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00752 0.00000 91 7 H 1S 0.03815 0.02861 0.00456 0.00000 0.00023 92 2S 0.03783 0.03787 0.00821 0.00000 0.00104 93 8 H 1S -0.05392 -0.01232 -0.00670 0.00000 0.00839 94 2S -0.04980 -0.02617 -0.00684 0.00000 0.00623 95 9 H 1S 0.10433 0.00000 -0.08472 0.00000 -0.01075 96 2S 0.03458 0.00000 -0.06654 0.00000 -0.00980 97 10 H 1S -0.05392 0.01232 -0.00670 0.00000 0.00839 98 2S -0.04980 0.02617 -0.00684 0.00000 0.00623 99 11 H 1S 0.03815 -0.02861 0.00456 0.00000 0.00023 100 2S 0.03783 -0.03787 0.00821 0.00000 0.00104 101 12 H 1S 0.01597 0.00000 0.00340 0.00000 -0.00067 102 2S 0.01988 0.00000 0.00916 0.00000 -0.00183 56 57 58 59 60 56 4YY 0.00190 57 4ZZ -0.00013 0.00092 58 4XY 0.00000 0.00000 0.00106 59 4XZ 0.00000 0.00000 0.00000 0.00071 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 61 5 C 1S 0.00079 0.00189 -0.00488 0.00000 0.00000 62 2S -0.00252 -0.00434 0.00985 0.00000 0.00000 63 2PX 0.00075 0.00581 -0.01183 0.00000 0.00000 64 2PY 0.01252 0.00244 0.00138 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01107 0.00592 66 3S -0.00551 -0.00228 0.00785 0.00000 0.00000 67 3PX 0.00101 0.00137 -0.00290 0.00000 0.00000 68 3PY 0.00353 0.00032 -0.00121 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00795 0.00367 70 4XX -0.00084 -0.00027 -0.00046 0.00000 0.00000 71 4YY 0.00089 0.00006 0.00009 0.00000 0.00000 72 4ZZ 0.00011 0.00029 -0.00036 0.00000 0.00000 73 4XY 0.00041 -0.00039 0.00046 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00026 75 4YZ 0.00000 0.00000 0.00000 0.00039 -0.00004 76 6 C 1S -0.00184 0.00014 -0.00116 0.00000 0.00000 77 2S 0.00428 0.00004 0.00226 0.00000 0.00000 78 2PX -0.00100 0.00014 -0.00097 0.00000 0.00000 79 2PY -0.01009 0.00038 -0.00665 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01107 0.00257 81 3S 0.00460 -0.00003 0.00372 0.00000 0.00000 82 3PX 0.00110 0.00034 -0.00142 0.00000 0.00000 83 3PY -0.00445 -0.00001 -0.00189 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00795 0.00126 85 4XX -0.00039 0.00002 -0.00025 0.00000 0.00000 86 4YY 0.00005 -0.00011 0.00036 0.00000 0.00000 87 4ZZ -0.00013 0.00004 -0.00015 0.00000 0.00000 88 4XY -0.00011 -0.00015 0.00036 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00006 90 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00022 91 7 H 1S -0.00257 -0.00011 -0.00084 0.00000 0.00000 92 2S -0.00400 -0.00042 -0.00012 0.00000 0.00000 93 8 H 1S -0.00562 0.00077 -0.00403 0.00000 0.00000 94 2S -0.00527 0.00126 -0.00672 0.00000 0.00000 95 9 H 1S 0.01666 -0.00610 0.00000 0.00000 0.00000 96 2S 0.01563 -0.00224 0.00000 0.00000 0.00000 97 10 H 1S -0.00562 0.00077 0.00403 0.00000 0.00000 98 2S -0.00527 0.00126 0.00672 0.00000 0.00000 99 11 H 1S -0.00257 -0.00011 0.00084 0.00000 0.00000 100 2S -0.00400 -0.00042 0.00012 0.00000 0.00000 101 12 H 1S 0.00144 0.00003 0.00000 0.00000 0.00000 102 2S 0.00329 -0.00012 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05263 62 2S -0.06350 0.32977 63 2PX -0.00037 -0.00520 0.42190 64 2PY 0.00021 0.00300 -0.00075 0.42104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 66 3S -0.16720 0.25652 0.00838 -0.00484 0.00000 67 3PX -0.00359 0.02361 0.12392 0.00368 0.00000 68 3PY 0.00207 -0.01363 0.00368 0.12816 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.22303 70 4XX -0.01961 0.00119 0.00469 -0.01733 0.00000 71 4YY -0.01744 -0.00248 0.00258 0.01313 0.00000 72 4ZZ -0.01128 -0.01602 -0.00059 0.00034 0.00000 73 4XY 0.00217 -0.00367 -0.01899 0.00122 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00658 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00380 76 6 C 1S 0.01703 -0.03429 0.00064 -0.07981 0.00000 77 2S -0.03429 0.05982 0.00308 0.16490 0.00000 78 2PX 0.00064 0.00308 0.01543 0.00261 0.00000 79 2PY 0.07981 -0.16490 -0.00261 -0.31811 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.21408 81 3S 0.00365 0.02522 -0.03331 0.13221 0.00000 82 3PX -0.00272 -0.00581 0.03263 0.02306 0.00000 83 3PY 0.01091 -0.03794 -0.00829 -0.09081 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14012 85 4XX 0.00314 -0.00751 -0.00013 -0.01222 0.00000 86 4YY -0.00678 0.01205 -0.00079 0.00582 0.00000 87 4ZZ 0.00189 -0.00434 0.00080 -0.00625 0.00000 88 4XY 0.00017 0.00013 -0.01357 0.00107 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00041 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01255 91 7 H 1S 0.01273 -0.02709 -0.02083 -0.04352 0.00000 92 2S 0.01610 -0.02882 -0.04789 -0.08537 0.00000 93 8 H 1S -0.06042 0.11440 0.23210 -0.13400 0.00000 94 2S -0.01389 0.02610 0.20943 -0.12092 0.00000 95 9 H 1S 0.01273 -0.02709 0.02727 0.03980 0.00000 96 2S 0.01610 -0.02882 0.04999 0.08416 0.00000 97 10 H 1S -0.00820 0.01902 -0.03147 -0.01600 0.00000 98 2S -0.01339 0.02849 -0.06477 -0.02782 0.00000 99 11 H 1S -0.00084 0.00169 -0.00344 0.00199 0.00000 100 2S 0.00129 -0.00182 -0.00206 0.00119 0.00000 101 12 H 1S -0.00820 0.01902 -0.00188 0.03525 0.00000 102 2S -0.01339 0.02849 -0.00830 0.07000 0.00000 66 67 68 69 70 66 3S 0.22659 67 3PX 0.01818 0.04197 68 3PY -0.01049 0.00265 0.04503 69 3PZ 0.00000 0.00000 0.00000 0.15223 70 4XX 0.00291 0.00123 -0.00417 0.00000 0.00137 71 4YY -0.00257 0.00045 0.00320 0.00000 -0.00063 72 4ZZ -0.01135 -0.00126 0.00073 0.00000 -0.00001 73 4XY -0.00548 -0.00478 0.00045 0.00000 -0.00041 74 4XZ 0.00000 0.00000 0.00000 -0.00422 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00243 0.00000 76 6 C 1S 0.00365 -0.00272 -0.01091 0.00000 0.00314 77 2S 0.02522 -0.00581 0.03794 0.00000 -0.00751 78 2PX -0.03331 0.03263 0.00829 0.00000 -0.00013 79 2PY -0.13221 -0.02306 -0.09081 0.00000 0.01222 80 2PZ 0.00000 0.00000 0.00000 0.14012 0.00000 81 3S -0.00541 -0.01669 0.02487 0.00000 -0.00798 82 3PX -0.01669 0.01709 0.00951 0.00000 -0.00085 83 3PY -0.02487 -0.00951 -0.02386 0.00000 0.00420 84 3PZ 0.00000 0.00000 0.00000 0.09271 0.00000 85 4XX -0.00798 -0.00085 -0.00420 0.00000 0.00045 86 4YY 0.01062 0.00137 0.00202 0.00000 -0.00012 87 4ZZ -0.00228 0.00041 -0.00135 0.00000 0.00027 88 4XY -0.00291 -0.00301 0.00001 0.00000 -0.00021 89 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00872 0.00000 91 7 H 1S -0.05392 -0.00036 -0.01402 0.00000 0.00091 92 2S -0.04980 -0.00717 -0.02609 0.00000 0.00264 93 8 H 1S 0.10433 0.07337 -0.04236 0.00000 0.00981 94 2S 0.03458 0.05762 -0.03327 0.00000 0.00927 95 9 H 1S -0.05392 0.01197 0.00732 0.00000 -0.00514 96 2S -0.04980 0.01901 0.01925 0.00000 -0.00744 97 10 H 1S 0.03815 -0.01826 -0.02250 0.00000 -0.00250 98 2S 0.03783 -0.02605 -0.02869 0.00000 -0.00283 99 11 H 1S 0.01597 -0.00294 0.00170 0.00000 0.00091 100 2S 0.01988 -0.00793 0.00458 0.00000 0.00201 101 12 H 1S 0.03815 0.01036 0.02706 0.00000 -0.00124 102 2S 0.03783 0.01182 0.03690 0.00000 -0.00265 71 72 73 74 75 71 4YY 0.00105 72 4ZZ 0.00022 0.00092 73 4XY 0.00009 0.00023 0.00156 74 4XZ 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00021 0.00059 76 6 C 1S -0.00678 0.00189 -0.00017 0.00000 0.00000 77 2S 0.01205 -0.00434 -0.00013 0.00000 0.00000 78 2PX -0.00079 0.00080 0.01357 0.00000 0.00000 79 2PY -0.00582 0.00625 0.00107 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00041 0.01255 81 3S 0.01062 -0.00228 0.00291 0.00000 0.00000 82 3PX 0.00137 0.00041 0.00301 0.00000 0.00000 83 3PY -0.00202 0.00135 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00080 0.00872 85 4XX -0.00012 0.00027 0.00021 0.00000 0.00000 86 4YY -0.00008 -0.00048 -0.00001 0.00000 0.00000 87 4ZZ -0.00048 0.00029 -0.00003 0.00000 0.00000 88 4XY 0.00001 0.00003 0.00123 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00032 90 4YZ 0.00000 0.00000 0.00000 0.00032 0.00007 91 7 H 1S 0.00186 0.00077 0.00902 0.00000 0.00000 92 2S -0.00169 0.00126 0.00911 0.00000 0.00000 93 8 H 1S -0.00389 -0.00610 -0.01370 0.00000 0.00000 94 2S -0.00344 -0.00224 -0.01271 0.00000 0.00000 95 9 H 1S 0.00791 0.00077 0.00499 0.00000 0.00000 96 2S 0.00839 0.00126 0.00239 0.00000 0.00000 97 10 H 1S 0.00016 -0.00011 0.00098 0.00000 0.00000 98 2S -0.00013 -0.00042 0.00246 0.00000 0.00000 99 11 H 1S -0.00015 0.00003 -0.00106 0.00000 0.00000 100 2S -0.00055 -0.00012 -0.00256 0.00000 0.00000 101 12 H 1S -0.00110 -0.00011 0.00182 0.00000 0.00000 102 2S -0.00031 -0.00042 0.00258 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05263 77 2S -0.06350 0.32977 78 2PX -0.00037 -0.00520 0.42190 79 2PY -0.00021 -0.00300 0.00075 0.42104 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 81 3S -0.16720 0.25652 0.00838 0.00484 0.00000 82 3PX -0.00359 0.02361 0.12392 -0.00368 0.00000 83 3PY -0.00207 0.01363 -0.00368 0.12816 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22303 85 4XX -0.01961 0.00119 0.00469 0.01733 0.00000 86 4YY -0.01744 -0.00248 0.00258 -0.01313 0.00000 87 4ZZ -0.01128 -0.01602 -0.00059 -0.00034 0.00000 88 4XY -0.00217 0.00367 0.01899 0.00122 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00658 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 91 7 H 1S -0.06042 0.11440 0.23210 0.13400 0.00000 92 2S -0.01389 0.02610 0.20943 0.12092 0.00000 93 8 H 1S 0.01273 -0.02709 -0.02083 0.04352 0.00000 94 2S 0.01610 -0.02882 -0.04789 0.08537 0.00000 95 9 H 1S -0.00820 0.01902 -0.00188 -0.03525 0.00000 96 2S -0.01339 0.02849 -0.00830 -0.07000 0.00000 97 10 H 1S -0.00084 0.00169 -0.00344 -0.00199 0.00000 98 2S 0.00129 -0.00182 -0.00206 -0.00119 0.00000 99 11 H 1S -0.00820 0.01902 -0.03147 0.01600 0.00000 100 2S -0.01339 0.02849 -0.06477 0.02782 0.00000 101 12 H 1S 0.01273 -0.02709 0.02727 -0.03980 0.00000 102 2S 0.01610 -0.02882 0.04999 -0.08416 0.00000 81 82 83 84 85 81 3S 0.22659 82 3PX 0.01818 0.04197 83 3PY 0.01049 -0.00265 0.04503 84 3PZ 0.00000 0.00000 0.00000 0.15223 85 4XX 0.00291 0.00123 0.00417 0.00000 0.00137 86 4YY -0.00257 0.00045 -0.00320 0.00000 -0.00063 87 4ZZ -0.01135 -0.00126 -0.00073 0.00000 -0.00001 88 4XY 0.00548 0.00478 0.00045 0.00000 0.00041 89 4XZ 0.00000 0.00000 0.00000 -0.00422 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00243 0.00000 91 7 H 1S 0.10433 0.07337 0.04236 0.00000 0.00981 92 2S 0.03458 0.05762 0.03327 0.00000 0.00927 93 8 H 1S -0.05392 -0.00036 0.01402 0.00000 0.00091 94 2S -0.04980 -0.00717 0.02609 0.00000 0.00264 95 9 H 1S 0.03815 0.01036 -0.02706 0.00000 -0.00124 96 2S 0.03783 0.01182 -0.03690 0.00000 -0.00265 97 10 H 1S 0.01597 -0.00294 -0.00170 0.00000 0.00091 98 2S 0.01988 -0.00793 -0.00458 0.00000 0.00201 99 11 H 1S 0.03815 -0.01826 0.02250 0.00000 -0.00250 100 2S 0.03783 -0.02605 0.02869 0.00000 -0.00283 101 12 H 1S -0.05392 0.01197 -0.00732 0.00000 -0.00514 102 2S -0.04980 0.01901 -0.01925 0.00000 -0.00744 86 87 88 89 90 86 4YY 0.00105 87 4ZZ 0.00022 0.00092 88 4XY -0.00009 -0.00023 0.00156 89 4XZ 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00059 91 7 H 1S -0.00389 -0.00610 0.01370 0.00000 0.00000 92 2S -0.00344 -0.00224 0.01271 0.00000 0.00000 93 8 H 1S 0.00186 0.00077 -0.00902 0.00000 0.00000 94 2S -0.00169 0.00126 -0.00911 0.00000 0.00000 95 9 H 1S -0.00110 -0.00011 -0.00182 0.00000 0.00000 96 2S -0.00031 -0.00042 -0.00258 0.00000 0.00000 97 10 H 1S -0.00015 0.00003 0.00106 0.00000 0.00000 98 2S -0.00055 -0.00012 0.00256 0.00000 0.00000 99 11 H 1S 0.00016 -0.00011 -0.00098 0.00000 0.00000 100 2S -0.00013 -0.00042 -0.00246 0.00000 0.00000 101 12 H 1S 0.00791 0.00077 -0.00499 0.00000 0.00000 102 2S 0.00839 0.00126 -0.00239 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21745 92 2S 0.17246 0.15754 93 8 H 1S -0.02200 -0.02305 0.21745 94 2S -0.02305 -0.02460 0.17246 0.15754 95 9 H 1S -0.01039 -0.02263 -0.02200 -0.02305 0.21745 96 2S -0.02263 -0.03639 -0.02305 -0.02460 0.17246 97 10 H 1S 0.00331 0.00801 -0.01039 -0.02263 -0.02200 98 2S 0.00801 0.01885 -0.02263 -0.03639 -0.02305 99 11 H 1S -0.01039 -0.02263 0.00331 0.00801 -0.01039 100 2S -0.02263 -0.03639 0.00801 0.01885 -0.02263 101 12 H 1S -0.02200 -0.02305 -0.01039 -0.02263 0.00331 102 2S -0.02305 -0.02460 -0.02263 -0.03639 0.00801 96 97 98 99 100 96 2S 0.15754 97 10 H 1S -0.02305 0.21745 98 2S -0.02460 0.17246 0.15754 99 11 H 1S -0.02263 -0.02200 -0.02305 0.21745 100 2S -0.03639 -0.02305 -0.02460 0.17246 0.15754 101 12 H 1S 0.00801 -0.01039 -0.02263 -0.02200 -0.02305 102 2S 0.01885 -0.02263 -0.03639 -0.02305 -0.02460 101 102 101 12 H 1S 0.21745 102 2S 0.17246 0.15754 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05263 2 2S -0.01391 0.32977 3 2PX 0.00000 0.00000 0.42061 4 2PY 0.00000 0.00000 0.00000 0.42233 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 6 3S -0.03081 0.20836 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07423 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06939 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12707 10 4XX -0.00129 -0.00307 0.00000 0.00000 0.00000 11 4YY -0.00164 0.00215 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01137 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00052 -0.00207 -0.00070 0.00000 17 2S -0.00052 0.01070 0.03192 0.01019 0.00000 18 2PX -0.00209 0.03124 0.04949 0.02543 0.00000 19 2PY -0.00068 0.01087 0.02636 0.00026 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02135 21 3S 0.00022 0.00851 0.02088 0.01170 0.00000 22 3PX -0.00087 0.01697 0.00458 0.00749 0.00000 23 3PY -0.00048 0.00382 0.01315 -0.00057 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03184 25 4XX -0.00013 0.00180 -0.00086 0.00241 0.00000 26 4YY 0.00001 -0.00037 -0.00050 -0.00034 0.00000 27 4ZZ 0.00000 -0.00034 -0.00054 -0.00024 0.00000 28 4XY -0.00015 0.00163 0.00224 -0.00004 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00012 -0.00025 0.00000 33 2PX 0.00000 -0.00006 -0.00006 -0.00009 0.00000 34 2PY 0.00000 -0.00031 -0.00028 -0.00058 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00004 -0.00045 0.00025 -0.00343 0.00000 37 3PX -0.00009 0.00064 0.00024 0.00167 0.00000 38 3PY 0.00007 -0.00218 -0.00022 -0.00453 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 40 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00005 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00000 -0.00010 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00005 -0.00094 0.00000 -0.00177 0.00000 52 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 53 3PY 0.00011 -0.00142 0.00000 -0.00133 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00160 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 -0.00009 -0.00012 -0.00025 0.00000 63 2PX 0.00000 -0.00006 -0.00006 -0.00009 0.00000 64 2PY 0.00000 -0.00031 -0.00028 -0.00058 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00004 -0.00045 0.00025 -0.00343 0.00000 67 3PX -0.00009 0.00064 0.00024 0.00167 0.00000 68 3PY 0.00007 -0.00218 -0.00022 -0.00453 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 70 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 71 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00005 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 -0.00052 -0.00207 -0.00070 0.00000 77 2S -0.00052 0.01070 0.03192 0.01019 0.00000 78 2PX -0.00209 0.03124 0.04949 0.02543 0.00000 79 2PY -0.00068 0.01087 0.02636 0.00026 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02135 81 3S 0.00022 0.00851 0.02088 0.01170 0.00000 82 3PX -0.00087 0.01697 0.00458 0.00749 0.00000 83 3PY -0.00048 0.00382 0.01315 -0.00057 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03184 85 4XX -0.00013 0.00180 -0.00086 0.00241 0.00000 86 4YY 0.00001 -0.00037 -0.00050 -0.00034 0.00000 87 4ZZ 0.00000 -0.00034 -0.00054 -0.00024 0.00000 88 4XY -0.00015 0.00163 0.00224 -0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 91 7 H 1S 0.00000 -0.00019 -0.00073 0.00000 0.00000 92 2S 0.00022 -0.00302 -0.01069 -0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00027 0.00025 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00014 0.00027 0.00025 0.00000 99 11 H 1S 0.00000 -0.00019 -0.00073 0.00000 0.00000 100 2S 0.00022 -0.00302 -0.01069 -0.00001 0.00000 101 12 H 1S -0.00200 0.03153 0.00000 0.09950 0.00000 102 2S -0.00129 0.01246 0.00000 0.06428 0.00000 6 7 8 9 10 6 3S 0.22659 7 3PX 0.00000 0.04656 8 3PY 0.00000 0.00000 0.04043 9 3PZ 0.00000 0.00000 0.00000 0.15223 10 4XX -0.00335 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00356 0.00000 0.00000 0.00000 -0.00034 12 4ZZ -0.00715 0.00000 0.00000 0.00000 0.00011 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 0.00022 -0.00116 -0.00019 0.00000 -0.00013 17 2S 0.00851 0.01422 0.00658 0.00000 0.00175 18 2PX 0.02798 0.00567 0.00615 0.00000 -0.00104 19 2PY 0.00459 0.01181 0.00100 0.00000 0.00197 20 2PZ 0.00000 0.00000 0.00000 0.03184 0.00000 21 3S -0.00300 0.00688 0.00810 0.00000 0.00254 22 3PX 0.01559 -0.00090 0.00232 0.00000 -0.00037 23 3PY -0.00061 0.00770 0.00269 0.00000 0.00081 24 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 25 4XX 0.00118 -0.00010 0.00042 0.00000 0.00016 26 4YY -0.00030 -0.00053 -0.00044 0.00000 -0.00014 27 4ZZ -0.00054 -0.00036 -0.00022 0.00000 -0.00003 28 4XY 0.00079 0.00014 0.00005 0.00000 -0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 31 3 C 1S -0.00004 0.00008 -0.00010 0.00000 0.00000 32 2S -0.00045 -0.00141 -0.00012 0.00000 -0.00001 33 2PX -0.00184 -0.00044 -0.00087 0.00000 0.00000 34 2PY -0.00134 -0.00276 0.00123 0.00000 -0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 36 3S 0.00137 -0.00122 -0.00326 0.00000 -0.00015 37 3PX -0.00102 0.00007 0.00038 0.00000 0.00003 38 3PY -0.00346 -0.00124 -0.00149 0.00000 -0.00024 39 3PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 40 4XX -0.00001 0.00010 -0.00009 0.00000 0.00000 41 4YY 0.00010 0.00003 0.00022 0.00000 0.00000 42 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 43 4XY 0.00018 0.00006 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 46 4 C 1S 0.00005 0.00000 0.00011 0.00000 0.00000 47 2S -0.00094 0.00000 -0.00142 0.00000 0.00000 48 2PX 0.00000 -0.00039 0.00000 0.00000 0.00000 49 2PY -0.00177 0.00000 -0.00133 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00160 0.00000 51 3S -0.00613 0.00000 -0.00515 0.00000 0.00002 52 3PX 0.00000 -0.00090 0.00000 0.00000 0.00000 53 3PY -0.00515 0.00000 -0.00084 0.00000 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00000 55 4XX 0.00002 0.00000 -0.00001 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00010 0.00000 0.00000 57 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00005 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 -0.00004 0.00008 -0.00010 0.00000 0.00000 62 2S -0.00045 -0.00141 -0.00012 0.00000 -0.00001 63 2PX -0.00184 -0.00044 -0.00087 0.00000 0.00000 64 2PY -0.00134 -0.00276 0.00123 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 66 3S 0.00137 -0.00122 -0.00326 0.00000 -0.00015 67 3PX -0.00102 0.00007 0.00038 0.00000 0.00003 68 3PY -0.00346 -0.00124 -0.00149 0.00000 -0.00024 69 3PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 70 4XX -0.00001 0.00010 -0.00009 0.00000 0.00000 71 4YY 0.00010 0.00003 0.00022 0.00000 0.00000 72 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 73 4XY 0.00018 0.00006 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 76 6 C 1S 0.00022 -0.00116 -0.00019 0.00000 -0.00013 77 2S 0.00851 0.01422 0.00658 0.00000 0.00175 78 2PX 0.02798 0.00567 0.00615 0.00000 -0.00104 79 2PY 0.00459 0.01181 0.00100 0.00000 0.00197 80 2PZ 0.00000 0.00000 0.00000 0.03184 0.00000 81 3S -0.00300 0.00688 0.00810 0.00000 0.00254 82 3PX 0.01559 -0.00090 0.00232 0.00000 -0.00037 83 3PY -0.00061 0.00770 0.00269 0.00000 0.00081 84 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 85 4XX 0.00118 -0.00010 0.00042 0.00000 0.00016 86 4YY -0.00030 -0.00053 -0.00044 0.00000 -0.00014 87 4ZZ -0.00054 -0.00036 -0.00022 0.00000 -0.00003 88 4XY 0.00079 0.00014 0.00005 0.00000 -0.00016 89 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 91 7 H 1S -0.00379 -0.00232 -0.00009 0.00000 0.00012 92 2S -0.01266 -0.01086 -0.00020 0.00000 0.00079 93 8 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 94 2S 0.00125 0.00204 0.00054 0.00000 0.00000 95 9 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 96 2S 0.00024 0.00000 0.00032 0.00000 0.00000 97 10 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 98 2S 0.00125 0.00204 0.00054 0.00000 0.00000 99 11 H 1S -0.00379 -0.00232 -0.00009 0.00000 0.00012 100 2S -0.01266 -0.01086 -0.00020 0.00000 0.00079 101 12 H 1S 0.03946 0.00000 0.04365 0.00000 -0.00127 102 2S 0.02441 0.00000 0.03874 0.00000 -0.00345 11 12 13 14 15 11 4YY 0.00190 12 4ZZ -0.00004 0.00092 13 4XY 0.00000 0.00000 0.00106 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 16 2 C 1S 0.00001 0.00000 -0.00014 0.00000 0.00000 17 2S -0.00034 -0.00034 0.00166 0.00000 0.00000 18 2PX -0.00015 -0.00063 0.00251 0.00000 0.00000 19 2PY -0.00033 -0.00015 -0.00004 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00153 0.00047 21 3S -0.00145 -0.00054 0.00057 0.00000 0.00000 22 3PX -0.00041 -0.00051 0.00010 0.00000 0.00000 23 3PY -0.00051 -0.00007 -0.00008 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00107 0.00029 25 4XX -0.00022 -0.00003 -0.00013 0.00000 0.00000 26 4YY 0.00004 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 28 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00004 30 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00003 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00013 0.00000 0.00008 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 36 3S 0.00030 0.00000 0.00012 0.00000 0.00000 37 3PX -0.00011 -0.00002 0.00002 0.00000 0.00000 38 3PY 0.00061 0.00000 0.00012 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00015 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 53 3PY 0.00010 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00008 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 66 3S 0.00030 0.00000 0.00012 0.00000 0.00000 67 3PX -0.00011 -0.00002 0.00002 0.00000 0.00000 68 3PY 0.00061 0.00000 0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00015 0.00004 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 0.00001 0.00000 -0.00014 0.00000 0.00000 77 2S -0.00034 -0.00034 0.00166 0.00000 0.00000 78 2PX -0.00015 -0.00063 0.00251 0.00000 0.00000 79 2PY -0.00033 -0.00015 -0.00004 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00153 0.00047 81 3S -0.00145 -0.00054 0.00057 0.00000 0.00000 82 3PX -0.00041 -0.00051 0.00010 0.00000 0.00000 83 3PY -0.00051 -0.00007 -0.00008 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00107 0.00029 85 4XX -0.00022 -0.00003 -0.00013 0.00000 0.00000 86 4YY 0.00004 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 88 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00004 90 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00035 0.00008 -0.00005 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00001 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00035 0.00008 -0.00005 0.00000 0.00000 101 12 H 1S 0.00764 -0.00072 0.00000 0.00000 0.00000 102 2S 0.00677 -0.00079 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05263 17 2S -0.01391 0.32977 18 2PX 0.00000 0.00000 0.42190 19 2PY 0.00000 0.00000 0.00000 0.42104 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 21 3S -0.03081 0.20836 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07060 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07302 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12707 25 4XX -0.00155 0.00085 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00176 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01137 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 -0.00052 0.00000 -0.00277 0.00000 32 2S -0.00052 0.01070 0.00000 0.04211 0.00000 33 2PX 0.00000 0.00000 0.00154 0.00000 0.00000 34 2PY -0.00277 0.04211 0.00000 0.10000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02135 36 3S 0.00022 0.00851 0.00000 0.03257 0.00000 37 3PX 0.00000 0.00000 0.00742 0.00000 0.00000 38 3PY -0.00135 0.02080 0.00000 0.01723 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03184 40 4XX 0.00000 -0.00059 0.00000 -0.00153 0.00000 41 4YY -0.00027 0.00366 0.00000 0.00227 0.00000 42 4ZZ 0.00000 -0.00034 0.00000 -0.00078 0.00000 43 4XY 0.00000 0.00000 0.00217 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 0.00200 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00006 -0.00031 0.00000 48 2PX 0.00000 -0.00012 -0.00006 -0.00028 0.00000 49 2PY 0.00000 -0.00025 -0.00009 -0.00058 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S -0.00004 -0.00045 -0.00184 -0.00134 0.00000 52 3PX 0.00008 -0.00141 -0.00044 -0.00276 0.00000 53 3PY -0.00010 -0.00012 -0.00087 0.00123 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 55 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 56 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00001 0.00008 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00003 -0.00005 0.00000 64 2PY 0.00000 -0.00001 -0.00005 0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00005 -0.00094 -0.00133 -0.00044 0.00000 67 3PX 0.00008 -0.00106 -0.00027 -0.00083 0.00000 68 3PY 0.00003 -0.00035 -0.00083 0.00020 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00160 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00038 0.00000 0.00000 78 2PX 0.00000 -0.00038 -0.00102 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00004 -0.00045 -0.00318 0.00000 0.00000 82 3PX -0.00002 -0.00154 -0.00297 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00013 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 85 4XX 0.00000 0.00004 0.00022 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00049 0.00003 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00014 0.00002 0.00050 0.00000 97 10 H 1S 0.00000 -0.00019 -0.00014 -0.00060 0.00000 98 2S 0.00022 -0.00302 -0.00229 -0.00841 0.00000 99 11 H 1S -0.00200 0.03153 0.07462 0.02487 0.00000 100 2S -0.00129 0.01246 0.04821 0.01607 0.00000 101 12 H 1S 0.00000 -0.00019 -0.00023 -0.00050 0.00000 102 2S 0.00022 -0.00302 -0.00307 -0.00763 0.00000 21 22 23 24 25 21 3S 0.22659 22 3PX 0.00000 0.04197 23 3PY 0.00000 0.00000 0.04503 24 3PZ 0.00000 0.00000 0.00000 0.15223 25 4XX 0.00183 0.00000 0.00000 0.00000 0.00137 26 4YY -0.00162 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00715 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00022 0.00000 -0.00135 0.00000 0.00000 32 2S 0.00851 0.00000 0.02080 0.00000 -0.00059 33 2PX 0.00000 0.00742 0.00000 0.00000 0.00000 34 2PY 0.03257 0.00000 0.01723 0.00000 -0.00153 35 2PZ 0.00000 0.00000 0.00000 0.03184 0.00000 36 3S -0.00300 0.00000 0.01498 0.00000 -0.00190 37 3PX 0.00000 0.00950 0.00000 0.00000 0.00000 38 3PY 0.01498 0.00000 0.00232 0.00000 -0.00179 39 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 40 4XX -0.00190 0.00000 -0.00179 0.00000 0.00003 41 4YY 0.00357 0.00000 0.00085 0.00000 -0.00002 42 4ZZ -0.00054 0.00000 -0.00058 0.00000 0.00001 43 4XY 0.00000 0.00047 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 0.00136 0.00000 46 4 C 1S -0.00004 -0.00009 0.00007 0.00000 0.00000 47 2S -0.00045 0.00064 -0.00218 0.00000 0.00000 48 2PX 0.00025 0.00024 -0.00022 0.00000 0.00000 49 2PY -0.00343 0.00167 -0.00453 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 51 3S 0.00137 -0.00102 -0.00346 0.00000 -0.00001 52 3PX -0.00122 0.00007 -0.00124 0.00000 0.00010 53 3PY -0.00326 0.00038 -0.00149 0.00000 -0.00009 54 3PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 55 4XX -0.00015 0.00003 -0.00024 0.00000 0.00000 56 4YY 0.00030 -0.00011 0.00061 0.00000 0.00000 57 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 58 4XY 0.00012 0.00002 0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5 C 1S 0.00005 0.00008 0.00003 0.00000 0.00000 62 2S -0.00094 -0.00106 -0.00035 0.00000 0.00000 63 2PX -0.00133 -0.00027 -0.00083 0.00000 0.00000 64 2PY -0.00044 -0.00083 0.00020 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00160 0.00000 66 3S -0.00613 -0.00386 -0.00129 0.00000 0.00002 67 3PX -0.00386 0.00014 -0.00099 0.00000 0.00012 68 3PY -0.00129 -0.00099 0.00011 0.00000 -0.00008 69 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00000 70 4XX 0.00002 0.00012 -0.00008 0.00000 0.00000 71 4YY 0.00002 -0.00006 0.00004 0.00000 0.00000 72 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 73 4XY -0.00001 -0.00001 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00004 -0.00002 0.00000 0.00000 0.00000 77 2S -0.00045 -0.00154 0.00000 0.00000 0.00004 78 2PX -0.00318 -0.00297 0.00000 0.00000 0.00022 79 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 81 3S 0.00137 -0.00448 0.00000 0.00000 0.00041 82 3PX -0.00448 -0.00269 0.00000 0.00000 0.00075 83 3PY 0.00000 0.00000 0.00042 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 85 4XX 0.00041 0.00075 0.00000 0.00000 0.00001 86 4YY -0.00014 -0.00021 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 92 2S 0.00125 0.00219 0.00039 0.00000 -0.00002 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 94 2S 0.00024 0.00024 0.00008 0.00000 0.00000 95 9 H 1S 0.00009 -0.00004 0.00026 0.00000 0.00000 96 2S 0.00125 -0.00036 0.00294 0.00000 -0.00001 97 10 H 1S -0.00379 -0.00003 -0.00239 0.00000 0.00000 98 2S -0.01266 -0.00130 -0.00976 0.00000 0.00021 99 11 H 1S 0.03946 0.03274 0.01091 0.00000 0.00366 100 2S 0.02441 0.02905 0.00968 0.00000 0.00383 101 12 H 1S -0.00379 -0.00127 -0.00115 0.00000 -0.00003 102 2S -0.01266 -0.00443 -0.00663 0.00000 -0.00064 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00007 0.00092 28 4XY 0.00000 0.00000 0.00156 29 4XZ 0.00000 0.00000 0.00000 0.00035 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 3 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 32 2S 0.00366 -0.00034 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00217 0.00000 0.00000 34 2PY 0.00227 -0.00078 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00200 36 3S 0.00357 -0.00054 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00047 0.00000 0.00000 38 3PY 0.00085 -0.00058 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00136 40 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 42 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00035 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 -0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00005 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 3S 0.00010 0.00000 0.00018 0.00000 0.00000 52 3PX 0.00003 0.00001 0.00006 0.00000 0.00000 53 3PY 0.00022 -0.00003 0.00013 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00025 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 -0.00001 0.00000 0.00000 67 3PX -0.00006 0.00001 -0.00001 0.00000 0.00000 68 3PY 0.00004 0.00000 0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 3S -0.00014 0.00000 0.00000 0.00000 0.00000 82 3PX -0.00021 -0.00002 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00010 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00002 0.00000 0.00008 0.00000 0.00000 98 2S -0.00020 0.00008 0.00037 0.00000 0.00000 99 11 H 1S -0.00079 -0.00072 0.00349 0.00000 0.00000 100 2S -0.00128 -0.00079 0.00077 0.00000 0.00000 101 12 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 102 2S 0.00091 0.00008 0.00012 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05263 32 2S -0.01391 0.32977 33 2PX 0.00000 0.00000 0.42190 34 2PY 0.00000 0.00000 0.00000 0.42104 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 36 3S -0.03081 0.20836 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07060 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07302 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12707 40 4XX -0.00155 0.00085 0.00000 0.00000 0.00000 41 4YY -0.00138 -0.00176 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01137 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00052 -0.00209 -0.00068 0.00000 47 2S -0.00052 0.01070 0.03124 0.01087 0.00000 48 2PX -0.00207 0.03192 0.04949 0.02636 0.00000 49 2PY -0.00070 0.01019 0.02543 0.00026 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02135 51 3S 0.00022 0.00851 0.02798 0.00459 0.00000 52 3PX -0.00116 0.01422 0.00567 0.01181 0.00000 53 3PY -0.00019 0.00658 0.00615 0.00100 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03184 55 4XX -0.00013 0.00175 -0.00104 0.00197 0.00000 56 4YY 0.00001 -0.00034 -0.00015 -0.00033 0.00000 57 4ZZ 0.00000 -0.00034 -0.00063 -0.00015 0.00000 58 4XY -0.00014 0.00166 0.00251 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00047 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 -0.00038 0.00000 0.00000 63 2PX 0.00000 -0.00038 -0.00102 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00004 -0.00045 -0.00318 0.00000 0.00000 67 3PX -0.00002 -0.00154 -0.00297 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00013 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 70 4XX 0.00000 0.00004 0.00022 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00002 -0.00003 -0.00005 0.00000 79 2PY 0.00000 -0.00001 -0.00005 0.00002 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00094 -0.00133 -0.00044 0.00000 82 3PX 0.00008 -0.00106 -0.00027 -0.00083 0.00000 83 3PY 0.00003 -0.00035 -0.00083 0.00020 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00160 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00049 0.00003 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00023 -0.00050 0.00000 96 2S 0.00022 -0.00302 -0.00307 -0.00763 0.00000 97 10 H 1S -0.00200 0.03153 0.07462 0.02487 0.00000 98 2S -0.00129 0.01246 0.04821 0.01607 0.00000 99 11 H 1S 0.00000 -0.00019 -0.00014 -0.00060 0.00000 100 2S 0.00022 -0.00302 -0.00229 -0.00841 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00002 0.00050 0.00000 36 37 38 39 40 36 3S 0.22659 37 3PX 0.00000 0.04197 38 3PY 0.00000 0.00000 0.04503 39 3PZ 0.00000 0.00000 0.00000 0.15223 40 4XX 0.00183 0.00000 0.00000 0.00000 0.00137 41 4YY -0.00162 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00715 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 0.00022 -0.00087 -0.00048 0.00000 -0.00013 47 2S 0.00851 0.01697 0.00382 0.00000 0.00180 48 2PX 0.02088 0.00458 0.01315 0.00000 -0.00086 49 2PY 0.01170 0.00749 -0.00057 0.00000 0.00241 50 2PZ 0.00000 0.00000 0.00000 0.03184 0.00000 51 3S -0.00300 0.01559 -0.00061 0.00000 0.00118 52 3PX 0.00688 -0.00090 0.00770 0.00000 -0.00010 53 3PY 0.00810 0.00232 0.00269 0.00000 0.00042 54 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 55 4XX 0.00254 -0.00037 0.00081 0.00000 0.00016 56 4YY -0.00145 -0.00041 -0.00051 0.00000 -0.00022 57 4ZZ -0.00054 -0.00051 -0.00007 0.00000 -0.00003 58 4XY 0.00057 0.00010 -0.00008 0.00000 -0.00013 59 4XZ 0.00000 0.00000 0.00000 0.00107 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 61 5 C 1S -0.00004 -0.00002 0.00000 0.00000 0.00000 62 2S -0.00045 -0.00154 0.00000 0.00000 0.00004 63 2PX -0.00318 -0.00297 0.00000 0.00000 0.00022 64 2PY 0.00000 0.00000 0.00013 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 66 3S 0.00137 -0.00448 0.00000 0.00000 0.00041 67 3PX -0.00448 -0.00269 0.00000 0.00000 0.00075 68 3PY 0.00000 0.00000 0.00042 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 70 4XX 0.00041 0.00075 0.00000 0.00000 0.00001 71 4YY -0.00014 -0.00021 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00005 0.00008 0.00003 0.00000 0.00000 77 2S -0.00094 -0.00106 -0.00035 0.00000 0.00000 78 2PX -0.00133 -0.00027 -0.00083 0.00000 0.00000 79 2PY -0.00044 -0.00083 0.00020 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00160 0.00000 81 3S -0.00613 -0.00386 -0.00129 0.00000 0.00002 82 3PX -0.00386 0.00014 -0.00099 0.00000 0.00012 83 3PY -0.00129 -0.00099 0.00011 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00000 85 4XX 0.00002 0.00012 -0.00008 0.00000 0.00000 86 4YY 0.00002 -0.00006 0.00004 0.00000 0.00000 87 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 88 4XY -0.00001 -0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 92 2S 0.00024 0.00024 0.00008 0.00000 0.00000 93 8 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 94 2S 0.00125 0.00219 0.00039 0.00000 -0.00002 95 9 H 1S -0.00379 -0.00127 -0.00115 0.00000 -0.00003 96 2S -0.01266 -0.00443 -0.00663 0.00000 -0.00064 97 10 H 1S 0.03946 0.03274 0.01091 0.00000 0.00366 98 2S 0.02441 0.02905 0.00968 0.00000 0.00383 99 11 H 1S -0.00379 -0.00003 -0.00239 0.00000 0.00000 100 2S -0.01266 -0.00130 -0.00976 0.00000 0.00021 101 12 H 1S 0.00009 -0.00004 0.00026 0.00000 0.00000 102 2S 0.00125 -0.00036 0.00294 0.00000 -0.00001 41 42 43 44 45 41 4YY 0.00105 42 4ZZ 0.00007 0.00092 43 4XY 0.00000 0.00000 0.00156 44 4XZ 0.00000 0.00000 0.00000 0.00035 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 46 4 C 1S 0.00001 0.00000 -0.00015 0.00000 0.00000 47 2S -0.00037 -0.00034 0.00163 0.00000 0.00000 48 2PX -0.00050 -0.00054 0.00224 0.00000 0.00000 49 2PY -0.00034 -0.00024 -0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00147 0.00053 51 3S -0.00030 -0.00054 0.00079 0.00000 0.00000 52 3PX -0.00053 -0.00036 0.00014 0.00000 0.00000 53 3PY -0.00044 -0.00022 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00039 55 4XX -0.00014 -0.00003 -0.00016 0.00000 0.00000 56 4YY 0.00004 0.00001 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 58 4XY 0.00000 -0.00003 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 66 3S -0.00014 0.00000 0.00000 0.00000 0.00000 67 3PX -0.00021 -0.00002 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00006 0.00001 -0.00001 0.00000 0.00000 83 3PY 0.00004 0.00000 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 96 2S 0.00091 0.00008 0.00012 0.00000 0.00000 97 10 H 1S -0.00079 -0.00072 0.00349 0.00000 0.00000 98 2S -0.00128 -0.00079 0.00077 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00008 0.00000 0.00000 100 2S -0.00020 0.00008 0.00037 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05263 47 2S -0.01391 0.32977 48 2PX 0.00000 0.00000 0.42061 49 2PY 0.00000 0.00000 0.00000 0.42233 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 51 3S -0.03081 0.20836 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07423 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06939 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12707 55 4XX -0.00129 -0.00307 0.00000 0.00000 0.00000 56 4YY -0.00164 0.00215 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01137 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 -0.00052 -0.00207 -0.00070 0.00000 62 2S -0.00052 0.01070 0.03192 0.01019 0.00000 63 2PX -0.00209 0.03124 0.04949 0.02543 0.00000 64 2PY -0.00068 0.01087 0.02636 0.00026 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02135 66 3S 0.00022 0.00851 0.02088 0.01170 0.00000 67 3PX -0.00087 0.01697 0.00458 0.00749 0.00000 68 3PY -0.00048 0.00382 0.01315 -0.00057 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03184 70 4XX -0.00013 0.00180 -0.00086 0.00241 0.00000 71 4YY 0.00001 -0.00037 -0.00050 -0.00034 0.00000 72 4ZZ 0.00000 -0.00034 -0.00054 -0.00024 0.00000 73 4XY -0.00015 0.00163 0.00224 -0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00012 -0.00025 0.00000 78 2PX 0.00000 -0.00006 -0.00006 -0.00009 0.00000 79 2PY 0.00000 -0.00031 -0.00028 -0.00058 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00004 -0.00045 0.00025 -0.00343 0.00000 82 3PX -0.00009 0.00064 0.00024 0.00167 0.00000 83 3PY 0.00007 -0.00218 -0.00022 -0.00453 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 85 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00003 0.00005 0.00007 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00027 0.00025 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00073 0.00000 0.00000 94 2S 0.00022 -0.00302 -0.01069 -0.00001 0.00000 95 9 H 1S -0.00200 0.03153 0.00000 0.09950 0.00000 96 2S -0.00129 0.01246 0.00000 0.06428 0.00000 97 10 H 1S 0.00000 -0.00019 -0.00073 0.00000 0.00000 98 2S 0.00022 -0.00302 -0.01069 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00027 0.00025 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22659 52 3PX 0.00000 0.04656 53 3PY 0.00000 0.00000 0.04043 54 3PZ 0.00000 0.00000 0.00000 0.15223 55 4XX -0.00335 0.00000 0.00000 0.00000 0.00127 56 4YY 0.00356 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00715 0.00000 0.00000 0.00000 0.00011 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 0.00022 -0.00116 -0.00019 0.00000 -0.00013 62 2S 0.00851 0.01422 0.00658 0.00000 0.00175 63 2PX 0.02798 0.00567 0.00615 0.00000 -0.00104 64 2PY 0.00459 0.01181 0.00100 0.00000 0.00197 65 2PZ 0.00000 0.00000 0.00000 0.03184 0.00000 66 3S -0.00300 0.00688 0.00810 0.00000 0.00254 67 3PX 0.01559 -0.00090 0.00232 0.00000 -0.00037 68 3PY -0.00061 0.00770 0.00269 0.00000 0.00081 69 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 70 4XX 0.00118 -0.00010 0.00042 0.00000 0.00016 71 4YY -0.00030 -0.00053 -0.00044 0.00000 -0.00014 72 4ZZ -0.00054 -0.00036 -0.00022 0.00000 -0.00003 73 4XY 0.00079 0.00014 0.00005 0.00000 -0.00016 74 4XZ 0.00000 0.00000 0.00000 0.00097 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 76 6 C 1S -0.00004 0.00008 -0.00010 0.00000 0.00000 77 2S -0.00045 -0.00141 -0.00012 0.00000 -0.00001 78 2PX -0.00184 -0.00044 -0.00087 0.00000 0.00000 79 2PY -0.00134 -0.00276 0.00123 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 81 3S 0.00137 -0.00122 -0.00326 0.00000 -0.00015 82 3PX -0.00102 0.00007 0.00038 0.00000 0.00003 83 3PY -0.00346 -0.00124 -0.00149 0.00000 -0.00024 84 3PZ 0.00000 0.00000 0.00000 -0.00452 0.00000 85 4XX -0.00001 0.00010 -0.00009 0.00000 0.00000 86 4YY 0.00010 0.00003 0.00022 0.00000 0.00000 87 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 88 4XY 0.00018 0.00006 0.00013 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 91 7 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 92 2S 0.00125 0.00204 0.00054 0.00000 0.00000 93 8 H 1S -0.00379 -0.00232 -0.00009 0.00000 0.00012 94 2S -0.01266 -0.01086 -0.00020 0.00000 0.00079 95 9 H 1S 0.03946 0.00000 0.04365 0.00000 -0.00127 96 2S 0.02441 0.00000 0.03874 0.00000 -0.00345 97 10 H 1S -0.00379 -0.00232 -0.00009 0.00000 0.00012 98 2S -0.01266 -0.01086 -0.00020 0.00000 0.00079 99 11 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 100 2S 0.00125 0.00204 0.00054 0.00000 0.00000 101 12 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 102 2S 0.00024 0.00000 0.00032 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00190 57 4ZZ -0.00004 0.00092 58 4XY 0.00000 0.00000 0.00106 59 4XZ 0.00000 0.00000 0.00000 0.00071 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 61 5 C 1S 0.00001 0.00000 -0.00014 0.00000 0.00000 62 2S -0.00034 -0.00034 0.00166 0.00000 0.00000 63 2PX -0.00015 -0.00063 0.00251 0.00000 0.00000 64 2PY -0.00033 -0.00015 -0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00153 0.00047 66 3S -0.00145 -0.00054 0.00057 0.00000 0.00000 67 3PX -0.00041 -0.00051 0.00010 0.00000 0.00000 68 3PY -0.00051 -0.00007 -0.00008 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00107 0.00029 70 4XX -0.00022 -0.00003 -0.00013 0.00000 0.00000 71 4YY 0.00004 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 73 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00004 75 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00013 0.00000 0.00008 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 81 3S 0.00030 0.00000 0.00012 0.00000 0.00000 82 3PX -0.00011 -0.00002 0.00002 0.00000 0.00000 83 3PY 0.00061 0.00000 0.00012 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00015 0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 2S -0.00035 0.00008 -0.00005 0.00000 0.00000 95 9 H 1S 0.00764 -0.00072 0.00000 0.00000 0.00000 96 2S 0.00677 -0.00079 0.00000 0.00000 0.00000 97 10 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 98 2S -0.00035 0.00008 -0.00005 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05263 62 2S -0.01391 0.32977 63 2PX 0.00000 0.00000 0.42190 64 2PY 0.00000 0.00000 0.00000 0.42104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 66 3S -0.03081 0.20836 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07060 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07302 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12707 70 4XX -0.00155 0.00085 0.00000 0.00000 0.00000 71 4YY -0.00138 -0.00176 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01137 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 -0.00052 0.00000 -0.00277 0.00000 77 2S -0.00052 0.01070 0.00000 0.04211 0.00000 78 2PX 0.00000 0.00000 0.00154 0.00000 0.00000 79 2PY -0.00277 0.04211 0.00000 0.10000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02135 81 3S 0.00022 0.00851 0.00000 0.03257 0.00000 82 3PX 0.00000 0.00000 0.00742 0.00000 0.00000 83 3PY -0.00135 0.02080 0.00000 0.01723 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03184 85 4XX 0.00000 -0.00059 0.00000 -0.00153 0.00000 86 4YY -0.00027 0.00366 0.00000 0.00227 0.00000 87 4ZZ 0.00000 -0.00034 0.00000 -0.00078 0.00000 88 4XY 0.00000 0.00000 0.00217 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 0.00200 91 7 H 1S 0.00000 -0.00019 -0.00014 -0.00060 0.00000 92 2S 0.00022 -0.00302 -0.00229 -0.00841 0.00000 93 8 H 1S -0.00200 0.03153 0.07462 0.02487 0.00000 94 2S -0.00129 0.01246 0.04821 0.01607 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00023 -0.00050 0.00000 96 2S 0.00022 -0.00302 -0.00307 -0.00763 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00014 0.00049 0.00003 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00002 0.00050 0.00000 66 67 68 69 70 66 3S 0.22659 67 3PX 0.00000 0.04197 68 3PY 0.00000 0.00000 0.04503 69 3PZ 0.00000 0.00000 0.00000 0.15223 70 4XX 0.00183 0.00000 0.00000 0.00000 0.00137 71 4YY -0.00162 0.00000 0.00000 0.00000 -0.00021 72 4ZZ -0.00715 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 0.00022 0.00000 -0.00135 0.00000 0.00000 77 2S 0.00851 0.00000 0.02080 0.00000 -0.00059 78 2PX 0.00000 0.00742 0.00000 0.00000 0.00000 79 2PY 0.03257 0.00000 0.01723 0.00000 -0.00153 80 2PZ 0.00000 0.00000 0.00000 0.03184 0.00000 81 3S -0.00300 0.00000 0.01498 0.00000 -0.00190 82 3PX 0.00000 0.00950 0.00000 0.00000 0.00000 83 3PY 0.01498 0.00000 0.00232 0.00000 -0.00179 84 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 85 4XX -0.00190 0.00000 -0.00179 0.00000 0.00003 86 4YY 0.00357 0.00000 0.00085 0.00000 -0.00002 87 4ZZ -0.00054 0.00000 -0.00058 0.00000 0.00001 88 4XY 0.00000 0.00047 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 0.00136 0.00000 91 7 H 1S -0.00379 -0.00003 -0.00239 0.00000 0.00000 92 2S -0.01266 -0.00130 -0.00976 0.00000 0.00021 93 8 H 1S 0.03946 0.03274 0.01091 0.00000 0.00366 94 2S 0.02441 0.02905 0.00968 0.00000 0.00383 95 9 H 1S -0.00379 -0.00127 -0.00115 0.00000 -0.00003 96 2S -0.01266 -0.00443 -0.00663 0.00000 -0.00064 97 10 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 98 2S 0.00125 0.00219 0.00039 0.00000 -0.00002 99 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 100 2S 0.00024 0.00024 0.00008 0.00000 0.00000 101 12 H 1S 0.00009 -0.00004 0.00026 0.00000 0.00000 102 2S 0.00125 -0.00036 0.00294 0.00000 -0.00001 71 72 73 74 75 71 4YY 0.00105 72 4ZZ 0.00007 0.00092 73 4XY 0.00000 0.00000 0.00156 74 4XZ 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 76 6 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 77 2S 0.00366 -0.00034 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00217 0.00000 0.00000 79 2PY 0.00227 -0.00078 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00200 81 3S 0.00357 -0.00054 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00047 0.00000 0.00000 83 3PY 0.00085 -0.00058 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00136 85 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00035 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 -0.00002 91 7 H 1S 0.00002 0.00000 0.00008 0.00000 0.00000 92 2S -0.00020 0.00008 0.00037 0.00000 0.00000 93 8 H 1S -0.00079 -0.00072 0.00349 0.00000 0.00000 94 2S -0.00128 -0.00079 0.00077 0.00000 0.00000 95 9 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 96 2S 0.00091 0.00008 0.00012 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05263 77 2S -0.01391 0.32977 78 2PX 0.00000 0.00000 0.42190 79 2PY 0.00000 0.00000 0.00000 0.42104 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32957 81 3S -0.03081 0.20836 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07060 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07302 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12707 85 4XX -0.00155 0.00085 0.00000 0.00000 0.00000 86 4YY -0.00138 -0.00176 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01137 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 -0.00200 0.03153 0.07462 0.02487 0.00000 92 2S -0.00129 0.01246 0.04821 0.01607 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00014 -0.00060 0.00000 94 2S 0.00022 -0.00302 -0.00229 -0.00841 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00014 0.00002 0.00050 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00049 0.00003 0.00000 101 12 H 1S 0.00000 -0.00019 -0.00023 -0.00050 0.00000 102 2S 0.00022 -0.00302 -0.00307 -0.00763 0.00000 81 82 83 84 85 81 3S 0.22659 82 3PX 0.00000 0.04197 83 3PY 0.00000 0.00000 0.04503 84 3PZ 0.00000 0.00000 0.00000 0.15223 85 4XX 0.00183 0.00000 0.00000 0.00000 0.00137 86 4YY -0.00162 0.00000 0.00000 0.00000 -0.00021 87 4ZZ -0.00715 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 0.03946 0.03274 0.01091 0.00000 0.00366 92 2S 0.02441 0.02905 0.00968 0.00000 0.00383 93 8 H 1S -0.00379 -0.00003 -0.00239 0.00000 0.00000 94 2S -0.01266 -0.00130 -0.00976 0.00000 0.00021 95 9 H 1S 0.00009 -0.00004 0.00026 0.00000 0.00000 96 2S 0.00125 -0.00036 0.00294 0.00000 -0.00001 97 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 98 2S 0.00024 0.00024 0.00008 0.00000 0.00000 99 11 H 1S 0.00009 0.00019 0.00004 0.00000 0.00000 100 2S 0.00125 0.00219 0.00039 0.00000 -0.00002 101 12 H 1S -0.00379 -0.00127 -0.00115 0.00000 -0.00003 102 2S -0.01266 -0.00443 -0.00663 0.00000 -0.00064 86 87 88 89 90 86 4YY 0.00105 87 4ZZ 0.00007 0.00092 88 4XY 0.00000 0.00000 0.00156 89 4XZ 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 91 7 H 1S -0.00079 -0.00072 0.00349 0.00000 0.00000 92 2S -0.00128 -0.00079 0.00077 0.00000 0.00000 93 8 H 1S 0.00002 0.00000 0.00008 0.00000 0.00000 94 2S -0.00020 0.00008 0.00037 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 102 2S 0.00091 0.00008 0.00012 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21745 92 2S 0.11353 0.15754 93 8 H 1S -0.00001 -0.00085 0.21745 94 2S -0.00085 -0.00416 0.11353 0.15754 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00085 0.21745 96 2S 0.00000 -0.00018 -0.00085 -0.00416 0.11353 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00018 -0.00085 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00085 0.00000 0.00000 0.00000 102 2S -0.00085 -0.00416 0.00000 -0.00018 0.00000 96 97 98 99 100 96 2S 0.15754 97 10 H 1S -0.00085 0.21745 98 2S -0.00416 0.11353 0.15754 99 11 H 1S 0.00000 -0.00001 -0.00085 0.21745 100 2S -0.00018 -0.00085 -0.00416 0.11353 0.15754 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00085 102 2S 0.00002 0.00000 -0.00018 -0.00085 -0.00416 101 102 101 12 H 1S 0.21745 102 2S 0.11353 0.15754 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71119 3 2PX 0.76122 4 2PY 0.74971 5 2PZ 0.56349 6 3S 0.51301 7 3PX 0.17085 8 3PY 0.22951 9 3PZ 0.42845 10 4XX 0.00037 11 4YY 0.01461 12 4ZZ -0.02435 13 4XY 0.01055 14 4XZ 0.00613 15 4YZ 0.00193 16 2 C 1S 1.99188 17 2S 0.71119 18 2PX 0.75259 19 2PY 0.75834 20 2PZ 0.56349 21 3S 0.51301 22 3PX 0.21485 23 3PY 0.18551 24 3PZ 0.42845 25 4XX 0.00948 26 4YY 0.00237 27 4ZZ -0.02435 28 4XY 0.01368 29 4XZ 0.00298 30 4YZ 0.00508 31 3 C 1S 1.99188 32 2S 0.71119 33 2PX 0.75259 34 2PY 0.75834 35 2PZ 0.56349 36 3S 0.51301 37 3PX 0.21485 38 3PY 0.18551 39 3PZ 0.42845 40 4XX 0.00948 41 4YY 0.00237 42 4ZZ -0.02435 43 4XY 0.01368 44 4XZ 0.00298 45 4YZ 0.00508 46 4 C 1S 1.99188 47 2S 0.71119 48 2PX 0.76122 49 2PY 0.74971 50 2PZ 0.56349 51 3S 0.51301 52 3PX 0.17085 53 3PY 0.22951 54 3PZ 0.42845 55 4XX 0.00037 56 4YY 0.01461 57 4ZZ -0.02435 58 4XY 0.01055 59 4XZ 0.00613 60 4YZ 0.00193 61 5 C 1S 1.99188 62 2S 0.71119 63 2PX 0.75259 64 2PY 0.75834 65 2PZ 0.56349 66 3S 0.51301 67 3PX 0.21485 68 3PY 0.18551 69 3PZ 0.42845 70 4XX 0.00948 71 4YY 0.00237 72 4ZZ -0.02435 73 4XY 0.01368 74 4XZ 0.00298 75 4YZ 0.00508 76 6 C 1S 1.99188 77 2S 0.71119 78 2PX 0.75259 79 2PY 0.75834 80 2PZ 0.56349 81 3S 0.51301 82 3PX 0.21485 83 3PY 0.18551 84 3PZ 0.42845 85 4XX 0.00948 86 4YY 0.00237 87 4ZZ -0.02435 88 4XY 0.01368 89 4XZ 0.00298 90 4YZ 0.00508 91 7 H 1S 0.53363 92 2S 0.33782 93 8 H 1S 0.53363 94 2S 0.33782 95 9 H 1S 0.53363 96 2S 0.33782 97 10 H 1S 0.53363 98 2S 0.33782 99 11 H 1S 0.53363 100 2S 0.33782 101 12 H 1S 0.53363 102 2S 0.33782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848858 0.551495 -0.031940 -0.040910 -0.031940 0.551495 2 C 0.551495 4.848858 0.551495 -0.031940 -0.040910 -0.031940 3 C -0.031940 0.551495 4.848858 0.551495 -0.031940 -0.040910 4 C -0.040910 -0.031940 0.551495 4.848858 0.551495 -0.031940 5 C -0.031940 -0.040910 -0.031940 0.551495 4.848858 0.551495 6 C 0.551495 -0.031940 -0.040910 -0.031940 0.551495 4.848858 7 H -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 8 H 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 9 H 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 10 H 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 11 H -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 12 H 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 8 9 10 11 12 1 C -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 2 C 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 3 C 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 4 C 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 5 C -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 6 C 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 H 0.602046 -0.005872 -0.000182 0.000016 -0.000182 -0.005872 8 H -0.005872 0.602046 -0.005872 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005872 0.602046 -0.005872 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005872 0.602046 -0.005872 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005872 0.602046 -0.005872 12 H -0.005872 -0.000182 0.000016 -0.000182 -0.005872 0.602046 Mulliken charges: 1 1 C -0.128552 2 C -0.128552 3 C -0.128552 4 C -0.128552 5 C -0.128552 6 C -0.128552 7 H 0.128552 8 H 0.128552 9 H 0.128552 10 H 0.128552 11 H 0.128552 12 H 0.128552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.3134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4026 YY= -31.4026 ZZ= -38.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3994 ZZ= -4.7988 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.1557 YYYY= -270.1557 ZZZZ= -40.0519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0519 XXZZ= -60.3702 YYZZ= -60.3702 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031877140868D+02 E-N=-9.437131379303D+02 KE= 2.299260808798D+02 Symmetry AG KE= 7.406846269031D+01 Symmetry B1G KE= 3.747514314121D+01 Symmetry B2G KE= 2.236950956091D+00 Symmetry B3G KE= 2.236950956091D+00 Symmetry AU KE=-1.809865672333D-17 Symmetry B1U KE= 1.865682877512D+00 Symmetry B2U KE= 7.176910207517D+01 Symmetry B3U KE= 4.027378818344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.187736 15.870108 2 (E1U)--O -10.187471 15.875160 3 (E1U)--O -10.187471 15.875160 4 (E2G)--O -10.186919 15.884878 5 (E2G)--O -10.186919 15.884878 6 (B1U)--O -10.186653 15.893080 7 (A1G)--O -0.846326 1.487343 8 (E1U)--O -0.739834 1.600321 9 (E1U)--O -0.739834 1.600321 10 (E2G)--O -0.597493 1.460796 11 (E2G)--O -0.597493 1.460796 12 (A1G)--O -0.518553 0.939209 13 (B1U)--O -0.459293 1.301406 14 (B2U)--O -0.438106 1.446830 15 (E1U)--O -0.417261 1.214584 16 (E1U)--O -0.417261 1.214584 17 (A2U)--O -0.359406 0.932841 18 (E2G)--O -0.340272 1.391898 19 (E2G)--O -0.340272 1.391898 20 (E1G)--O -0.246290 1.118475 21 (E1G)--O -0.246290 1.118475 22 (E2U)--V 0.003620 1.354000 23 (E2U)--V 0.003620 1.354000 24 (A1G)--V 0.090750 0.910570 25 (E1U)--V 0.144692 0.958557 26 (E1U)--V 0.144692 0.958557 27 (B2G)--V 0.163945 1.646475 28 (E2G)--V 0.181857 1.210475 29 (E2G)--V 0.181857 1.210475 30 (B1U)--V 0.190268 1.133293 31 (E2G)--V 0.302664 1.488619 32 (E2G)--V 0.302664 1.488619 33 (E1U)--V 0.319143 1.528004 34 (E1U)--V 0.319143 1.528004 35 (B2U)--V 0.474881 1.460652 36 (A2U)--V 0.527317 1.995199 37 (B1U)--V 0.549051 2.924838 38 (A1G)--V 0.550277 1.682355 39 (A2G)--V 0.563977 1.931725 40 (A1G)--V 0.592510 1.509215 41 (E1G)--V 0.602026 2.038271 42 (E1G)--V 0.602026 2.038271 43 (E2G)--V 0.602071 2.475011 44 (E2G)--V 0.602071 2.475011 45 (E1U)--V 0.626799 1.982438 46 (E1U)--V 0.626799 1.982438 47 (E2U)--V 0.667539 2.198849 48 (E2U)--V 0.667539 2.198849 49 (B2G)--V 0.744860 2.234502 50 (E2G)--V 0.840016 2.745554 51 (E2G)--V 0.840016 2.745554 52 (B1U)--V 0.841116 3.031505 53 (E1U)--V 0.865022 2.492402 54 (E1U)--V 0.865022 2.492402 55 (E1U)--V 0.939046 2.473249 56 (E1U)--V 0.939046 2.473249 57 (A1G)--V 0.940618 2.623455 58 (A2G)--V 0.957991 2.940395 59 (E2G)--V 1.082610 2.076613 60 (E2G)--V 1.082610 2.076613 61 (E1U)--V 1.142413 2.287661 62 (E1U)--V 1.142413 2.287661 63 (B1U)--V 1.201009 2.372003 64 (B1G)--V 1.261892 2.396275 65 (A2U)--V 1.396278 2.527646 66 (E2G)--V 1.436393 2.501447 67 (E2G)--V 1.436393 2.501447 68 (E2U)--V 1.486978 2.663847 69 (E2U)--V 1.486978 2.663847 70 (E1G)--V 1.515424 2.689423 71 (E1G)--V 1.515424 2.689423 72 (A1G)--V 1.756893 2.925845 73 (B2U)--V 1.789876 3.160164 74 (A1G)--V 1.857288 3.215580 75 (B1U)--V 1.895613 3.027956 76 (E1U)--V 1.973555 3.483719 77 (E1U)--V 1.973555 3.483719 78 (E2G)--V 2.066020 3.656531 79 (E2G)--V 2.066020 3.656531 80 (E2U)--V 2.151646 3.336044 81 (E2U)--V 2.151646 3.336044 82 (E1U)--V 2.154440 3.549752 83 (E1U)--V 2.154440 3.549752 84 (E1G)--V 2.309494 3.556733 85 (E1G)--V 2.309494 3.556733 86 (B2G)--V 2.321643 3.530560 87 (E2G)--V 2.545757 4.052335 88 (E2G)--V 2.545757 4.052335 89 (A1U)--V 2.656921 3.925208 90 (E2G)--V 2.705434 4.448711 91 (E2G)--V 2.705434 4.448711 92 (E1U)--V 2.721930 4.546020 93 (E1U)--V 2.721930 4.546020 94 (B1U)--V 2.760068 4.169430 95 (A2G)--V 3.016984 4.938857 96 (B1U)--V 3.410207 5.218043 97 (A1G)--V 4.085211 10.187104 98 (E1U)--V 4.117752 10.196450 99 (E1U)--V 4.117752 10.196450 100 (E2G)--V 4.330348 10.128043 101 (E2G)--V 4.330348 10.128043 102 (B1U)--V 4.665901 10.388596 Total kinetic energy from orbitals= 2.299260808798D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/254387/Gau-12113.EIn" output file "/scratch/webmo-13362/254387/Gau-12113.EOu" message file "/scratch/webmo-13362/254387/Gau-12113.EMs" fchk file "/scratch/webmo-13362/254387/Gau-12113.EFC" mat. el file "/scratch/webmo-13362/254387/Gau-12113.EUF" Writing Wrt12E file "/scratch/webmo-13362/254387/Gau-12113.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 5253 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H6 benzene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18717 2 C 1 s Val( 2s) 0.96898 -0.08891 3 C 1 s Ryd( 3s) 0.00046 1.26780 4 C 1 s Ryd( 4s) 0.00005 4.00045 5 C 1 px Val( 2p) 1.06031 0.01008 6 C 1 px Ryd( 3p) 0.00398 0.70048 7 C 1 py Val( 2p) 1.19525 -0.03630 8 C 1 py Ryd( 3p) 0.00509 1.12450 9 C 1 pz Val( 2p) 0.99851 -0.09677 10 C 1 pz Ryd( 3p) 0.00063 0.62670 11 C 1 dxy Ryd( 3d) 0.00078 2.38766 12 C 1 dxz Ryd( 3d) 0.00053 1.95075 13 C 1 dyz Ryd( 3d) 0.00033 1.80170 14 C 1 dx2y2 Ryd( 3d) 0.00107 2.35742 15 C 1 dz2 Ryd( 3d) 0.00074 2.24156 16 C 2 s Cor( 1s) 2.00000 -10.18717 17 C 2 s Val( 2s) 0.96898 -0.08891 18 C 2 s Ryd( 3s) 0.00046 1.26780 19 C 2 s Ryd( 4s) 0.00005 4.00045 20 C 2 px Val( 2p) 1.16151 -0.02470 21 C 2 px Ryd( 3p) 0.00481 1.01849 22 C 2 py Val( 2p) 1.09405 -0.00151 23 C 2 py Ryd( 3p) 0.00425 0.80648 24 C 2 pz Val( 2p) 0.99851 -0.09677 25 C 2 pz Ryd( 3p) 0.00063 0.62670 26 C 2 dxy Ryd( 3d) 0.00100 2.36498 27 C 2 dxz Ryd( 3d) 0.00038 1.83897 28 C 2 dyz Ryd( 3d) 0.00048 1.91349 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.38010 30 C 2 dz2 Ryd( 3d) 0.00074 2.24156 31 C 3 s Cor( 1s) 2.00000 -10.18717 32 C 3 s Val( 2s) 0.96898 -0.08891 33 C 3 s Ryd( 3s) 0.00046 1.26780 34 C 3 s Ryd( 4s) 0.00005 4.00045 35 C 3 px Val( 2p) 1.16151 -0.02470 36 C 3 px Ryd( 3p) 0.00481 1.01849 37 C 3 py Val( 2p) 1.09405 -0.00151 38 C 3 py Ryd( 3p) 0.00425 0.80648 39 C 3 pz Val( 2p) 0.99851 -0.09677 40 C 3 pz Ryd( 3p) 0.00063 0.62670 41 C 3 dxy Ryd( 3d) 0.00100 2.36498 42 C 3 dxz Ryd( 3d) 0.00038 1.83897 43 C 3 dyz Ryd( 3d) 0.00048 1.91349 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.38010 45 C 3 dz2 Ryd( 3d) 0.00074 2.24156 46 C 4 s Cor( 1s) 2.00000 -10.18717 47 C 4 s Val( 2s) 0.96898 -0.08891 48 C 4 s Ryd( 3s) 0.00046 1.26780 49 C 4 s Ryd( 4s) 0.00005 4.00045 50 C 4 px Val( 2p) 1.06031 0.01008 51 C 4 px Ryd( 3p) 0.00398 0.70048 52 C 4 py Val( 2p) 1.19525 -0.03630 53 C 4 py Ryd( 3p) 0.00509 1.12450 54 C 4 pz Val( 2p) 0.99851 -0.09677 55 C 4 pz Ryd( 3p) 0.00063 0.62670 56 C 4 dxy Ryd( 3d) 0.00078 2.38766 57 C 4 dxz Ryd( 3d) 0.00053 1.95075 58 C 4 dyz Ryd( 3d) 0.00033 1.80170 59 C 4 dx2y2 Ryd( 3d) 0.00107 2.35742 60 C 4 dz2 Ryd( 3d) 0.00074 2.24156 61 C 5 s Cor( 1s) 2.00000 -10.18717 62 C 5 s Val( 2s) 0.96898 -0.08891 63 C 5 s Ryd( 3s) 0.00046 1.26780 64 C 5 s Ryd( 4s) 0.00005 4.00045 65 C 5 px Val( 2p) 1.16151 -0.02470 66 C 5 px Ryd( 3p) 0.00481 1.01849 67 C 5 py Val( 2p) 1.09405 -0.00151 68 C 5 py Ryd( 3p) 0.00425 0.80648 69 C 5 pz Val( 2p) 0.99851 -0.09677 70 C 5 pz Ryd( 3p) 0.00063 0.62670 71 C 5 dxy Ryd( 3d) 0.00100 2.36498 72 C 5 dxz Ryd( 3d) 0.00038 1.83897 73 C 5 dyz Ryd( 3d) 0.00048 1.91349 74 C 5 dx2y2 Ryd( 3d) 0.00085 2.38010 75 C 5 dz2 Ryd( 3d) 0.00074 2.24156 76 C 6 s Cor( 1s) 2.00000 -10.18717 77 C 6 s Val( 2s) 0.96898 -0.08891 78 C 6 s Ryd( 3s) 0.00046 1.26780 79 C 6 s Ryd( 4s) 0.00005 4.00045 80 C 6 px Val( 2p) 1.16151 -0.02470 81 C 6 px Ryd( 3p) 0.00481 1.01849 82 C 6 py Val( 2p) 1.09405 -0.00151 83 C 6 py Ryd( 3p) 0.00425 0.80648 84 C 6 pz Val( 2p) 0.99851 -0.09677 85 C 6 pz Ryd( 3p) 0.00063 0.62670 86 C 6 dxy Ryd( 3d) 0.00100 2.36498 87 C 6 dxz Ryd( 3d) 0.00038 1.83897 88 C 6 dyz Ryd( 3d) 0.00048 1.91349 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.38010 90 C 6 dz2 Ryd( 3d) 0.00074 2.24156 91 H 7 s Val( 1s) 0.76245 0.11082 92 H 7 s Ryd( 2s) 0.00084 0.58014 93 H 8 s Val( 1s) 0.76245 0.11082 94 H 8 s Ryd( 2s) 0.00084 0.58014 95 H 9 s Val( 1s) 0.76245 0.11082 96 H 9 s Ryd( 2s) 0.00084 0.58014 97 H 10 s Val( 1s) 0.76245 0.11082 98 H 10 s Ryd( 2s) 0.00084 0.58014 99 H 11 s Val( 1s) 0.76245 0.11082 100 H 11 s Ryd( 2s) 0.00084 0.58014 101 H 12 s Val( 1s) 0.76245 0.11082 102 H 12 s Ryd( 2s) 0.00084 0.58014 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23671 2.00000 4.22305 0.01366 6.23671 C 2 -0.23671 2.00000 4.22305 0.01366 6.23671 C 3 -0.23671 2.00000 4.22305 0.01366 6.23671 C 4 -0.23671 2.00000 4.22305 0.01366 6.23671 C 5 -0.23671 2.00000 4.22305 0.01366 6.23671 C 6 -0.23671 2.00000 4.22305 0.01366 6.23671 H 7 0.23671 0.00000 0.76245 0.00084 0.76329 H 8 0.23671 0.00000 0.76245 0.00084 0.76329 H 9 0.23671 0.00000 0.76245 0.00084 0.76329 H 10 0.23671 0.00000 0.76245 0.00084 0.76329 H 11 0.23671 0.00000 0.76245 0.00084 0.76329 H 12 0.23671 0.00000 0.76245 0.00084 0.76329 ==================================================================== * Total * 0.00000 11.99998 29.91301 0.08701 42.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 29.91301 ( 99.7100% of 30) Natural Minimal Basis 41.91299 ( 99.7928% of 42) Natural Rydberg Basis 0.08701 ( 0.2072% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.25)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) 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 38.78858 3.21142 6 12 0 3 3 3 2 2 1.66 40.78732 1.21268 6 15 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 28.78734 ( 95.958% of 30) ================== ============================= Total Lewis 40.78732 ( 97.113% of 42) ----------------------------------------------------- Valence non-Lewis 1.15811 ( 2.757% of 42) Rydberg non-Lewis 0.05457 ( 0.130% of 42) ================== ============================= Total non-Lewis 1.21268 ( 2.887% of 42) ------------------------------------------------------- (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. (1.98150) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.7062 -0.0304 -0.3808 0.0192 0.0000 0.0000 0.0178 0.0000 0.0000 0.0085 -0.0159 ( 50.00%) 0.7071* C 2 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.6829 -0.0014 0.4212 0.0360 0.0000 0.0000 0.0163 0.0000 0.0000 0.0112 -0.0159 8. (1.98150) BD ( 1) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.7062 0.0304 -0.3808 0.0192 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0085 -0.0159 ( 50.00%) 0.7071* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.6829 0.0014 0.4212 0.0360 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0112 -0.0159 9. (1.66532) BD ( 2) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0098 -0.0179 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 -0.0204 -0.0005 0.0000 0.0000 10. (1.98373) BD ( 1) C 1- H 12 ( 61.94%) 0.7870* C 1 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 0.5391 0.0133 -0.0012 0.0000 0.0000 0.8416 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0157 ( 38.06%) 0.6169* H 12 s(100.00%) 1.0000 0.0015 11. (1.98150) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.0233 -0.0319 -0.8020 -0.0168 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0197 -0.0159 ( 50.00%) 0.7071* C 3 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.0233 -0.0319 0.8020 0.0168 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0197 -0.0159 12. (1.66532) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0106 -0.0174 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0106 0.0174 0.0000 0.0000 13. (1.98373) BD ( 1) C 2- H 11 ( 61.94%) 0.7870* C 2 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 0.5391 0.0133 -0.0012 -0.7288 0.0131 0.4208 -0.0076 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0113 -0.0157 ( 38.06%) 0.6169* H 11 s(100.00%) 1.0000 0.0015 14. (1.98150) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.6829 -0.0014 -0.4212 -0.0360 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0112 -0.0159 ( 50.00%) 0.7071* C 4 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.7062 -0.0304 0.3808 -0.0192 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0085 -0.0159 15. (1.98373) BD ( 1) C 3- H 10 ( 61.94%) 0.7870* C 3 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 0.5391 0.0133 -0.0012 -0.7288 0.0131 -0.4208 0.0076 0.0000 0.0000 0.0196 0.0000 0.0000 0.0113 -0.0157 ( 38.06%) 0.6169* H 10 s(100.00%) 1.0000 0.0015 16. (1.98150) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.7062 0.0304 0.3808 -0.0192 0.0000 0.0000 0.0178 0.0000 0.0000 0.0085 -0.0159 ( 50.00%) 0.7071* C 5 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.6829 0.0014 -0.4212 -0.0360 0.0000 0.0000 0.0163 0.0000 0.0000 0.0112 -0.0159 17. (1.66532) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0098 0.0179 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 -0.0204 0.0005 0.0000 0.0000 18. (1.98373) BD ( 1) C 4- H 9 ( 61.94%) 0.7870* C 4 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 0.5391 0.0133 -0.0012 0.0000 0.0000 -0.8416 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0157 ( 38.06%) 0.6169* H 9 s(100.00%) 1.0000 0.0015 19. (1.98150) BD ( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.0233 0.0319 0.8020 0.0168 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0197 -0.0159 ( 50.00%) 0.7071* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.0233 0.0319 -0.8020 -0.0168 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0197 -0.0159 20. (1.98373) BD ( 1) C 5- H 8 ( 61.94%) 0.7870* C 5 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 0.5391 0.0133 -0.0012 0.7288 -0.0131 -0.4208 0.0076 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0113 -0.0157 ( 38.06%) 0.6169* H 8 s(100.00%) 1.0000 0.0015 21. (1.98373) BD ( 1) C 6- H 7 ( 61.94%) 0.7870* C 6 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 0.5391 0.0133 -0.0012 0.7288 -0.0131 0.4208 -0.0076 0.0000 0.0000 0.0196 0.0000 0.0000 0.0113 -0.0157 ( 38.06%) 0.6169* H 7 s(100.00%) 1.0000 0.0015 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01458) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.7062 -0.0304 -0.3808 0.0192 0.0000 0.0000 0.0178 0.0000 0.0000 0.0085 -0.0159 ( 50.00%) -0.7071* C 2 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.6829 -0.0014 0.4212 0.0360 0.0000 0.0000 0.0163 0.0000 0.0000 0.0112 -0.0159 23. (0.01458) BD*( 1) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.7062 0.0304 -0.3808 0.0192 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0085 -0.0159 ( 50.00%) -0.7071* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.6829 0.0014 0.4212 0.0360 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0112 -0.0159 24. (0.33262) BD*( 2) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0140 0.0000 -0.0098 0.0179 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0140 0.0000 0.0204 0.0005 0.0000 0.0000 25. (0.01212) BD*( 1) C 1- H 12 ( 38.06%) 0.6169* C 1 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 -0.5391 -0.0133 0.0012 0.0000 0.0000 -0.8416 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0157 ( 61.94%) -0.7870* H 12 s(100.00%) -1.0000 -0.0015 26. (0.01458) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.0233 -0.0319 -0.8020 -0.0168 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0197 -0.0159 ( 50.00%) -0.7071* C 3 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.0233 -0.0319 0.8020 0.0168 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0197 -0.0159 27. (0.33262) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0106 -0.0174 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0106 0.0174 0.0000 0.0000 28. (0.01212) BD*( 1) C 2- H 11 ( 38.06%) 0.6169* C 2 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 -0.5391 -0.0133 0.0012 0.7288 -0.0131 -0.4208 0.0076 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0113 0.0157 ( 61.94%) -0.7870* H 11 s(100.00%) -1.0000 -0.0015 29. (0.01458) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.6829 -0.0014 -0.4212 -0.0360 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0112 -0.0159 ( 50.00%) -0.7071* C 4 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.7062 -0.0304 0.3808 -0.0192 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0085 -0.0159 30. (0.01212) BD*( 1) C 3- H 10 ( 38.06%) 0.6169* C 3 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 -0.5391 -0.0133 0.0012 0.7288 -0.0131 0.4208 -0.0076 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0113 0.0157 ( 61.94%) -0.7870* H 10 s(100.00%) -1.0000 -0.0015 31. (0.01458) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.7062 0.0304 0.3808 -0.0192 0.0000 0.0000 0.0178 0.0000 0.0000 0.0085 -0.0159 ( 50.00%) -0.7071* C 5 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 -0.6829 0.0014 -0.4212 -0.0360 0.0000 0.0000 0.0163 0.0000 0.0000 0.0112 -0.0159 32. (0.33262) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 0.0098 0.0179 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0140 0.0000 -0.0204 0.0005 0.0000 0.0000 33. (0.01212) BD*( 1) C 4- H 9 ( 38.06%) 0.6169* C 4 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 -0.5391 -0.0133 0.0012 0.0000 0.0000 0.8416 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0157 ( 61.94%) -0.7870* H 9 s(100.00%) -1.0000 -0.0015 34. (0.01458) BD*( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.0233 0.0319 0.8020 0.0168 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0197 -0.0159 ( 50.00%) -0.7071* C 6 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0081 0.0007 0.0233 0.0319 -0.8020 -0.0168 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0197 -0.0159 35. (0.01212) BD*( 1) C 5- H 8 ( 38.06%) 0.6169* C 5 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 -0.5391 -0.0133 0.0012 -0.7288 0.0131 0.4208 -0.0076 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0113 0.0157 ( 61.94%) -0.7870* H 8 s(100.00%) -1.0000 -0.0015 36. (0.01212) BD*( 1) C 6- H 7 ( 38.06%) 0.6169* C 6 s( 29.08%)p 2.44( 70.85%)d 0.00( 0.08%) 0.0000 -0.5391 -0.0133 0.0012 -0.7288 0.0131 -0.4208 0.0076 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0113 0.0157 ( 61.94%) -0.7870* H 7 s(100.00%) -1.0000 -0.0015 37. (0.00468) RY ( 1) C 1 s( 0.19%)p99.99( 92.49%)d39.35( 7.32%) 0.0000 -0.0128 0.0384 0.0149 0.0000 0.0000 0.0327 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.2693 0.0258 38. (0.00226) RY ( 2) C 1 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 0.0000 0.0000 0.0000 0.0000 -0.0401 0.9933 0.0000 0.0000 0.0000 0.0000 0.1083 0.0000 0.0000 0.0000 0.0000 39. (0.00063) RY ( 3) C 1 s( 0.00%)p 1.00( 1.25%)d79.01( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1114 0.0000 0.9930 -0.0386 0.0000 0.0000 40. (0.00040) RY ( 4) C 1 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9378 0.0000 -0.1179 -0.3263 0.0000 0.0000 41. (0.00012) RY ( 5) C 1 s( 97.99%)p 0.00( 0.08%)d 0.02( 1.93%) 0.0000 0.0055 0.9289 0.3422 0.0000 0.0000 -0.0182 -0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 0.1122 42. (0.00012) RY ( 6) C 1 s( 0.00%)p 1.00( 1.24%)d79.92( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0297 -0.1071 0.0000 0.0000 0.0000 0.0000 0.9938 0.0000 0.0000 0.0000 0.0000 43. (0.00004) RY ( 7) C 1 s( 99.22%)p 0.00( 0.01%)d 0.01( 0.77%) 44. (0.00000) RY ( 8) C 1 s( 0.17%)p43.24( 7.18%)d99.99( 92.66%) 45. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 46. (0.00000) RY (10) C 1 s( 2.50%)p 0.13( 0.32%)d38.86( 97.18%) 47. (0.00468) RY ( 1) C 2 s( 0.19%)p99.99( 92.49%)d39.35( 7.32%) 0.0000 -0.0128 0.0384 0.0149 -0.0283 -0.8324 0.0163 0.4806 0.0000 0.0000 0.2332 0.0000 0.0000 -0.1347 0.0258 48. (0.00226) RY ( 2) C 2 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 0.0000 0.0000 0.0000 0.0000 -0.0200 0.4967 -0.0347 0.8602 0.0000 0.0000 -0.0541 0.0000 0.0000 -0.0938 0.0000 49. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 1.25%)d79.01( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1114 0.0000 0.4631 0.8792 0.0000 0.0000 50. (0.00040) RY ( 4) C 2 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9378 0.0000 0.3415 -0.0611 0.0000 0.0000 51. (0.00012) RY ( 5) C 2 s( 97.99%)p 0.00( 0.08%)d 0.02( 1.93%) 0.0000 0.0055 0.9289 0.3422 0.0157 0.0189 -0.0091 -0.0109 0.0000 0.0000 -0.0707 0.0000 0.0000 0.0408 0.1122 52. (0.00012) RY ( 6) C 2 s( 0.00%)p 1.00( 1.24%)d79.92( 98.76%) 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0536 -0.0257 0.0928 0.0000 0.0000 0.4969 0.0000 0.0000 0.8607 0.0000 53. (0.00004) RY ( 7) C 2 s( 99.22%)p 0.00( 0.01%)d 0.01( 0.77%) 54. (0.00000) RY ( 8) C 2 s( 0.17%)p43.24( 7.18%)d99.99( 92.66%) 55. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 56. (0.00000) RY (10) C 2 s( 2.50%)p 0.13( 0.32%)d38.86( 97.18%) 57. (0.00468) RY ( 1) C 3 s( 0.19%)p99.99( 92.49%)d39.35( 7.32%) 0.0000 -0.0128 0.0384 0.0149 -0.0283 -0.8324 -0.0163 -0.4806 0.0000 0.0000 -0.2332 0.0000 0.0000 -0.1347 0.0258 58. (0.00226) RY ( 2) C 3 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 0.0000 0.0000 0.0000 0.0000 0.0200 -0.4967 -0.0347 0.8602 0.0000 0.0000 -0.0541 0.0000 0.0000 0.0938 0.0000 59. (0.00063) RY ( 3) C 3 s( 0.00%)p 1.00( 1.25%)d79.01( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1114 0.0000 -0.4631 0.8792 0.0000 0.0000 60. (0.00040) RY ( 4) C 3 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9378 0.0000 0.3415 0.0611 0.0000 0.0000 61. (0.00012) RY ( 5) C 3 s( 97.99%)p 0.00( 0.08%)d 0.02( 1.93%) 0.0000 0.0055 0.9289 0.3422 0.0157 0.0189 0.0091 0.0109 0.0000 0.0000 0.0707 0.0000 0.0000 0.0408 0.1122 62. (0.00012) RY ( 6) C 3 s( 0.00%)p 1.00( 1.24%)d79.92( 98.76%) 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0536 0.0257 -0.0928 0.0000 0.0000 -0.4969 0.0000 0.0000 0.8607 0.0000 63. (0.00004) RY ( 7) C 3 s( 99.22%)p 0.00( 0.01%)d 0.01( 0.77%) 64. (0.00000) RY ( 8) C 3 s( 0.17%)p43.24( 7.18%)d99.99( 92.66%) 65. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 66. (0.00000) RY (10) C 3 s( 2.50%)p 0.13( 0.32%)d38.86( 97.18%) 67. (0.00468) RY ( 1) C 4 s( 0.19%)p99.99( 92.49%)d39.35( 7.32%) 0.0000 -0.0128 0.0384 0.0149 0.0000 0.0000 -0.0327 -0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.2693 0.0258 68. (0.00226) RY ( 2) C 4 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 0.0000 0.0000 0.0000 0.0000 -0.0401 0.9933 0.0000 0.0000 0.0000 0.0000 -0.1083 0.0000 0.0000 0.0000 0.0000 69. (0.00063) RY ( 3) C 4 s( 0.00%)p 1.00( 1.25%)d79.01( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1114 0.0000 0.9930 0.0386 0.0000 0.0000 70. (0.00040) RY ( 4) C 4 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9378 0.0000 -0.1179 0.3263 0.0000 0.0000 71. (0.00012) RY ( 5) C 4 s( 97.99%)p 0.00( 0.08%)d 0.02( 1.93%) 0.0000 0.0055 0.9289 0.3422 0.0000 0.0000 0.0182 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 0.1122 72. (0.00012) RY ( 6) C 4 s( 0.00%)p 1.00( 1.24%)d79.92( 98.76%) 0.0000 0.0000 0.0000 0.0000 -0.0297 0.1071 0.0000 0.0000 0.0000 0.0000 0.9938 0.0000 0.0000 0.0000 0.0000 73. (0.00004) RY ( 7) C 4 s( 99.22%)p 0.00( 0.01%)d 0.01( 0.77%) 74. (0.00000) RY ( 8) C 4 s( 0.17%)p43.24( 7.18%)d99.99( 92.66%) 75. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 76. (0.00000) RY (10) C 4 s( 2.50%)p 0.13( 0.32%)d38.86( 97.18%) 77. (0.00468) RY ( 1) C 5 s( 0.19%)p99.99( 92.49%)d39.35( 7.32%) 0.0000 -0.0128 0.0384 0.0149 0.0283 0.8324 -0.0163 -0.4806 0.0000 0.0000 0.2332 0.0000 0.0000 -0.1347 0.0258 78. (0.00226) RY ( 2) C 5 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 0.0000 0.0000 0.0000 0.0000 -0.0200 0.4967 -0.0347 0.8602 0.0000 0.0000 0.0541 0.0000 0.0000 0.0938 0.0000 79. (0.00063) RY ( 3) C 5 s( 0.00%)p 1.00( 1.25%)d79.01( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1114 0.0000 0.5299 0.8407 0.0000 0.0000 80. (0.00040) RY ( 4) C 5 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9378 0.0000 -0.2237 0.2652 0.0000 0.0000 81. (0.00012) RY ( 5) C 5 s( 97.99%)p 0.00( 0.08%)d 0.02( 1.93%) 0.0000 0.0055 0.9289 0.3422 -0.0157 -0.0189 0.0091 0.0109 0.0000 0.0000 -0.0707 0.0000 0.0000 0.0408 0.1122 82. (0.00012) RY ( 6) C 5 s( 0.00%)p 1.00( 1.24%)d79.92( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0149 -0.0536 0.0257 -0.0928 0.0000 0.0000 0.4969 0.0000 0.0000 0.8607 0.0000 83. (0.00004) RY ( 7) C 5 s( 99.22%)p 0.00( 0.01%)d 0.01( 0.77%) 84. (0.00000) RY ( 8) C 5 s( 0.17%)p43.24( 7.18%)d99.99( 92.66%) 85. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 86. (0.00000) RY (10) C 5 s( 2.50%)p 0.13( 0.32%)d38.86( 97.18%) 87. (0.00468) RY ( 1) C 6 s( 0.19%)p99.99( 92.49%)d39.35( 7.32%) 0.0000 -0.0128 0.0384 0.0149 0.0283 0.8324 0.0163 0.4806 0.0000 0.0000 -0.2332 0.0000 0.0000 -0.1347 0.0258 88. (0.00226) RY ( 2) C 6 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) 0.0000 0.0000 0.0000 0.0000 0.0200 -0.4967 -0.0347 0.8602 0.0000 0.0000 0.0541 0.0000 0.0000 -0.0938 0.0000 89. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 1.25%)d79.01( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1114 0.0000 -0.5299 0.8407 0.0000 0.0000 90. (0.00040) RY ( 4) C 6 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9378 0.0000 -0.2237 -0.2652 0.0000 0.0000 91. (0.00012) RY ( 5) C 6 s( 97.99%)p 0.00( 0.08%)d 0.02( 1.93%) 0.0000 0.0055 0.9289 0.3422 -0.0157 -0.0189 -0.0091 -0.0109 0.0000 0.0000 0.0707 0.0000 0.0000 0.0408 0.1122 92. (0.00012) RY ( 6) C 6 s( 0.00%)p 1.00( 1.24%)d79.92( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0149 -0.0536 -0.0257 0.0928 0.0000 0.0000 -0.4969 0.0000 0.0000 0.8607 0.0000 93. (0.00004) RY ( 7) C 6 s( 99.22%)p 0.00( 0.01%)d 0.01( 0.77%) 94. (0.00000) RY ( 8) C 6 s( 0.17%)p43.24( 7.18%)d99.99( 92.66%) 95. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 10.83%)d 8.23( 89.17%) 96. (0.00000) RY (10) C 6 s( 2.50%)p 0.13( 0.32%)d38.86( 97.18%) 97. (0.00084) RY ( 1) H 7 s(100.00%) -0.0015 1.0000 98. (0.00084) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 99. (0.00084) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 100. (0.00084) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 101. (0.00084) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 102. (0.00084) RY ( 1) H 12 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 =============================================================================== 7. BD ( 1) C 1- C 2 90.0 210.0 90.0 208.2 1.8 90.0 31.8 1.8 8. BD ( 1) C 1- C 6 90.0 330.0 90.0 331.8 1.8 90.0 148.2 1.8 9. BD ( 2) C 1- C 6 90.0 330.0 0.7 307.9 89.4 0.7 172.1 89.4 11. BD ( 1) C 2- C 3 90.0 270.0 90.0 268.2 1.8 90.0 91.8 1.8 12. BD ( 2) C 2- C 3 90.0 270.0 0.7 292.1 89.4 0.7 67.9 89.4 14. BD ( 1) C 3- C 4 90.0 330.0 90.0 328.2 1.8 90.0 151.8 1.8 16. BD ( 1) C 4- C 5 90.0 30.0 90.0 28.2 1.8 90.0 211.8 1.8 17. BD ( 2) C 4- C 5 90.0 30.0 0.7 52.1 89.4 0.7 187.9 89.4 19. BD ( 1) C 5- C 6 90.0 90.0 90.0 88.2 1.8 90.0 271.8 1.8 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 7. BD ( 1) C 1- C 2 23. BD*( 1) C 1- C 6 1.58 1.17 0.038 7. BD ( 1) C 1- C 2 25. BD*( 1) C 1- H 12 1.00 1.06 0.029 7. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 3 1.58 1.17 0.038 7. BD ( 1) C 1- C 2 28. BD*( 1) C 2- H 11 1.00 1.06 0.029 7. BD ( 1) C 1- C 2 30. BD*( 1) C 3- H 10 1.91 1.06 0.040 7. BD ( 1) C 1- C 2 36. BD*( 1) C 6- H 7 1.91 1.06 0.040 7. BD ( 1) C 1- C 2 57. RY ( 1) C 3 0.98 1.84 0.038 7. BD ( 1) C 1- C 2 58. RY ( 2) C 3 0.87 1.30 0.030 7. BD ( 1) C 1- C 2 87. RY ( 1) C 6 0.98 1.84 0.038 7. BD ( 1) C 1- C 2 88. RY ( 2) C 6 0.87 1.30 0.030 8. BD ( 1) C 1- C 6 22. BD*( 1) C 1- C 2 1.58 1.17 0.038 8. BD ( 1) C 1- C 6 25. BD*( 1) C 1- H 12 1.00 1.06 0.029 8. BD ( 1) C 1- C 6 28. BD*( 1) C 2- H 11 1.91 1.06 0.040 8. BD ( 1) C 1- C 6 34. BD*( 1) C 5- C 6 1.58 1.17 0.038 8. BD ( 1) C 1- C 6 35. BD*( 1) C 5- H 8 1.91 1.06 0.040 8. BD ( 1) C 1- C 6 36. BD*( 1) C 6- H 7 1.00 1.06 0.029 8. BD ( 1) C 1- C 6 47. RY ( 1) C 2 0.98 1.84 0.038 8. BD ( 1) C 1- C 6 48. RY ( 2) C 2 0.87 1.30 0.030 8. BD ( 1) C 1- C 6 77. RY ( 1) C 5 0.98 1.84 0.038 8. BD ( 1) C 1- C 6 78. RY ( 2) C 5 0.87 1.30 0.030 9. BD ( 2) C 1- C 6 27. BD*( 2) C 2- C 3 20.40 0.28 0.068 9. BD ( 2) C 1- C 6 32. BD*( 2) C 4- C 5 20.40 0.28 0.068 9. BD ( 2) C 1- C 6 50. RY ( 4) C 2 1.77 0.98 0.037 9. BD ( 2) C 1- C 6 80. RY ( 4) C 5 1.77 0.98 0.037 10. BD ( 1) C 1- H 12 26. BD*( 1) C 2- C 3 3.08 1.07 0.051 10. BD ( 1) C 1- H 12 34. BD*( 1) C 5- C 6 3.08 1.07 0.051 10. BD ( 1) C 1- H 12 47. RY ( 1) C 2 0.93 1.75 0.036 10. BD ( 1) C 1- H 12 87. RY ( 1) C 6 0.93 1.75 0.036 11. BD ( 1) C 2- C 3 22. BD*( 1) C 1- C 2 1.58 1.17 0.038 11. BD ( 1) C 2- C 3 25. BD*( 1) C 1- H 12 1.91 1.06 0.040 11. BD ( 1) C 2- C 3 28. BD*( 1) C 2- H 11 1.00 1.06 0.029 11. BD ( 1) C 2- C 3 29. BD*( 1) C 3- C 4 1.58 1.17 0.038 11. BD ( 1) C 2- C 3 30. BD*( 1) C 3- H 10 1.00 1.06 0.029 11. BD ( 1) C 2- C 3 33. BD*( 1) C 4- H 9 1.91 1.06 0.040 11. BD ( 1) C 2- C 3 37. RY ( 1) C 1 0.98 1.84 0.038 11. BD ( 1) C 2- C 3 38. RY ( 2) C 1 0.87 1.30 0.030 11. BD ( 1) C 2- C 3 67. RY ( 1) C 4 0.98 1.84 0.038 11. BD ( 1) C 2- C 3 68. RY ( 2) C 4 0.87 1.30 0.030 12. BD ( 2) C 2- C 3 24. BD*( 2) C 1- C 6 20.40 0.28 0.068 12. BD ( 2) C 2- C 3 32. BD*( 2) C 4- C 5 20.40 0.28 0.068 12. BD ( 2) C 2- C 3 40. RY ( 4) C 1 1.77 0.98 0.037 12. BD ( 2) C 2- C 3 70. RY ( 4) C 4 1.77 0.98 0.037 13. BD ( 1) C 2- H 11 23. BD*( 1) C 1- C 6 3.08 1.07 0.051 13. BD ( 1) C 2- H 11 29. BD*( 1) C 3- C 4 3.08 1.07 0.051 13. BD ( 1) C 2- H 11 37. RY ( 1) C 1 0.93 1.75 0.036 13. BD ( 1) C 2- H 11 57. RY ( 1) C 3 0.93 1.75 0.036 14. BD ( 1) C 3- C 4 26. BD*( 1) C 2- C 3 1.58 1.17 0.038 14. BD ( 1) C 3- C 4 28. BD*( 1) C 2- H 11 1.91 1.06 0.040 14. BD ( 1) C 3- C 4 30. BD*( 1) C 3- H 10 1.00 1.06 0.029 14. BD ( 1) C 3- C 4 31. BD*( 1) C 4- C 5 1.58 1.17 0.038 14. BD ( 1) C 3- C 4 33. BD*( 1) C 4- H 9 1.00 1.06 0.029 14. BD ( 1) C 3- C 4 35. BD*( 1) C 5- H 8 1.91 1.06 0.040 14. BD ( 1) C 3- C 4 47. RY ( 1) C 2 0.98 1.84 0.038 14. BD ( 1) C 3- C 4 48. RY ( 2) C 2 0.87 1.30 0.030 14. BD ( 1) C 3- C 4 77. RY ( 1) C 5 0.98 1.84 0.038 14. BD ( 1) C 3- C 4 78. RY ( 2) C 5 0.87 1.30 0.030 15. BD ( 1) C 3- H 10 22. BD*( 1) C 1- C 2 3.08 1.07 0.051 15. BD ( 1) C 3- H 10 31. BD*( 1) C 4- C 5 3.08 1.07 0.051 15. BD ( 1) C 3- H 10 47. RY ( 1) C 2 0.93 1.75 0.036 15. BD ( 1) C 3- H 10 67. RY ( 1) C 4 0.93 1.75 0.036 16. BD ( 1) C 4- C 5 29. BD*( 1) C 3- C 4 1.58 1.17 0.038 16. BD ( 1) C 4- C 5 30. BD*( 1) C 3- H 10 1.91 1.06 0.040 16. BD ( 1) C 4- C 5 33. BD*( 1) C 4- H 9 1.00 1.06 0.029 16. BD ( 1) C 4- C 5 34. BD*( 1) C 5- C 6 1.58 1.17 0.038 16. BD ( 1) C 4- C 5 35. BD*( 1) C 5- H 8 1.00 1.06 0.029 16. BD ( 1) C 4- C 5 36. BD*( 1) C 6- H 7 1.91 1.06 0.040 16. BD ( 1) C 4- C 5 57. RY ( 1) C 3 0.98 1.84 0.038 16. BD ( 1) C 4- C 5 58. RY ( 2) C 3 0.87 1.30 0.030 16. BD ( 1) C 4- C 5 87. RY ( 1) C 6 0.98 1.84 0.038 16. BD ( 1) C 4- C 5 88. RY ( 2) C 6 0.87 1.30 0.030 17. BD ( 2) C 4- C 5 24. BD*( 2) C 1- C 6 20.40 0.28 0.068 17. BD ( 2) C 4- C 5 27. BD*( 2) C 2- C 3 20.40 0.28 0.068 17. BD ( 2) C 4- C 5 60. RY ( 4) C 3 1.77 0.98 0.037 17. BD ( 2) C 4- C 5 90. RY ( 4) C 6 1.77 0.98 0.037 18. BD ( 1) C 4- H 9 26. BD*( 1) C 2- C 3 3.08 1.07 0.051 18. BD ( 1) C 4- H 9 34. BD*( 1) C 5- C 6 3.08 1.07 0.051 18. BD ( 1) C 4- H 9 57. RY ( 1) C 3 0.93 1.75 0.036 18. BD ( 1) C 4- H 9 77. RY ( 1) C 5 0.93 1.75 0.036 19. BD ( 1) C 5- C 6 23. BD*( 1) C 1- C 6 1.58 1.17 0.038 19. BD ( 1) C 5- C 6 25. BD*( 1) C 1- H 12 1.91 1.06 0.040 19. BD ( 1) C 5- C 6 31. BD*( 1) C 4- C 5 1.58 1.17 0.038 19. BD ( 1) C 5- C 6 33. BD*( 1) C 4- H 9 1.91 1.06 0.040 19. BD ( 1) C 5- C 6 35. BD*( 1) C 5- H 8 1.00 1.06 0.029 19. BD ( 1) C 5- C 6 36. BD*( 1) C 6- H 7 1.00 1.06 0.029 19. BD ( 1) C 5- C 6 37. RY ( 1) C 1 0.98 1.84 0.038 19. BD ( 1) C 5- C 6 38. RY ( 2) C 1 0.87 1.30 0.030 19. BD ( 1) C 5- C 6 67. RY ( 1) C 4 0.98 1.84 0.038 19. BD ( 1) C 5- C 6 68. RY ( 2) C 4 0.87 1.30 0.030 20. BD ( 1) C 5- H 8 23. BD*( 1) C 1- C 6 3.08 1.07 0.051 20. BD ( 1) C 5- H 8 29. BD*( 1) C 3- C 4 3.08 1.07 0.051 20. BD ( 1) C 5- H 8 67. RY ( 1) C 4 0.93 1.75 0.036 20. BD ( 1) C 5- H 8 87. RY ( 1) C 6 0.93 1.75 0.036 21. BD ( 1) C 6- H 7 22. BD*( 1) C 1- C 2 3.08 1.07 0.051 21. BD ( 1) C 6- H 7 31. BD*( 1) C 4- C 5 3.08 1.07 0.051 21. BD ( 1) C 6- H 7 37. RY ( 1) C 1 0.93 1.75 0.036 21. BD ( 1) C 6- H 7 77. RY ( 1) C 5 0.93 1.75 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18717 2. CR ( 1) C 2 2.00000 -10.18717 3. CR ( 1) C 3 2.00000 -10.18717 4. CR ( 1) C 4 2.00000 -10.18717 5. CR ( 1) C 5 2.00000 -10.18717 6. CR ( 1) C 6 2.00000 -10.18717 7. BD ( 1) C 1- C 2 1.98150 -0.57672 30(v),36(v),23(g),26(g) 25(g),28(g),57(v),87(v) 58(v),88(v) 8. BD ( 1) C 1- C 6 1.98150 -0.57672 28(v),35(v),22(g),34(g) 25(g),36(g),47(v),77(v) 48(v),78(v) 9. BD ( 2) C 1- C 6 1.66532 -0.23767 27(v),32(v),50(v),80(v) 10. BD ( 1) C 1- H 12 1.98373 -0.47950 26(v),34(v),47(v),87(v) 11. BD ( 1) C 2- C 3 1.98150 -0.57672 25(v),33(v),22(g),29(g) 28(g),30(g),37(v),67(v) 38(v),68(v) 12. BD ( 2) C 2- C 3 1.66532 -0.23767 24(v),32(v),40(v),70(v) 13. BD ( 1) C 2- H 11 1.98373 -0.47950 23(v),29(v),37(v),57(v) 14. BD ( 1) C 3- C 4 1.98150 -0.57672 28(v),35(v),26(g),31(g) 30(g),33(g),47(v),77(v) 48(v),78(v) 15. BD ( 1) C 3- H 10 1.98373 -0.47950 22(v),31(v),47(v),67(v) 16. BD ( 1) C 4- C 5 1.98150 -0.57672 30(v),36(v),29(g),34(g) 33(g),35(g),57(v),87(v) 58(v),88(v) 17. BD ( 2) C 4- C 5 1.66532 -0.23767 24(v),27(v),60(v),90(v) 18. BD ( 1) C 4- H 9 1.98373 -0.47950 26(v),34(v),57(v),77(v) 19. BD ( 1) C 5- C 6 1.98150 -0.57672 25(v),33(v),23(g),31(g) 35(g),36(g),37(v),67(v) 38(v),68(v) 20. BD ( 1) C 5- H 8 1.98373 -0.47950 23(v),29(v),67(v),87(v) 21. BD ( 1) C 6- H 7 1.98373 -0.47950 22(v),31(v),37(v),77(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01458 0.58854 23. BD*( 1) C 1- C 6 0.01458 0.58854 24. BD*( 2) C 1- C 6 0.33262 0.04268 25. BD*( 1) C 1- H 12 0.01212 0.48266 26. BD*( 1) C 2- C 3 0.01458 0.58854 27. BD*( 2) C 2- C 3 0.33262 0.04268 28. BD*( 1) C 2- H 11 0.01212 0.48266 29. BD*( 1) C 3- C 4 0.01458 0.58854 30. BD*( 1) C 3- H 10 0.01212 0.48266 31. BD*( 1) C 4- C 5 0.01458 0.58854 32. BD*( 2) C 4- C 5 0.33262 0.04268 33. BD*( 1) C 4- H 9 0.01212 0.48266 34. BD*( 1) C 5- C 6 0.01458 0.58854 35. BD*( 1) C 5- H 8 0.01212 0.48266 36. BD*( 1) C 6- H 7 0.01212 0.48266 37. RY ( 1) C 1 0.00468 1.26723 38. RY ( 2) C 1 0.00226 0.72059 39. RY ( 3) C 1 0.00063 1.93333 40. RY ( 4) C 1 0.00040 0.73901 41. RY ( 5) C 1 0.00012 1.01537 42. RY ( 6) C 1 0.00012 2.35380 43. RY ( 7) C 1 0.00004 4.21920 44. RY ( 8) C 1 0.00000 2.15455 45. RY ( 9) C 1 0.00000 1.70754 46. RY (10) C 1 0.00000 2.33063 47. RY ( 1) C 2 0.00468 1.26723 48. RY ( 2) C 2 0.00226 0.72059 49. RY ( 3) C 2 0.00063 1.93333 50. RY ( 4) C 2 0.00040 0.73901 51. RY ( 5) C 2 0.00012 1.01537 52. RY ( 6) C 2 0.00012 2.35380 53. RY ( 7) C 2 0.00004 4.21920 54. RY ( 8) C 2 0.00000 2.15455 55. RY ( 9) C 2 0.00000 1.70754 56. RY (10) C 2 0.00000 2.33063 57. RY ( 1) C 3 0.00468 1.26723 58. RY ( 2) C 3 0.00226 0.72059 59. RY ( 3) C 3 0.00063 1.93333 60. RY ( 4) C 3 0.00040 0.73901 61. RY ( 5) C 3 0.00012 1.01537 62. RY ( 6) C 3 0.00012 2.35380 63. RY ( 7) C 3 0.00004 4.21920 64. RY ( 8) C 3 0.00000 2.15455 65. RY ( 9) C 3 0.00000 1.70754 66. RY (10) C 3 0.00000 2.33063 67. RY ( 1) C 4 0.00468 1.26723 68. RY ( 2) C 4 0.00226 0.72059 69. RY ( 3) C 4 0.00063 1.93333 70. RY ( 4) C 4 0.00040 0.73901 71. RY ( 5) C 4 0.00012 1.01537 72. RY ( 6) C 4 0.00012 2.35380 73. RY ( 7) C 4 0.00004 4.21920 74. RY ( 8) C 4 0.00000 2.15455 75. RY ( 9) C 4 0.00000 1.70754 76. RY (10) C 4 0.00000 2.33063 77. RY ( 1) C 5 0.00468 1.26723 78. RY ( 2) C 5 0.00226 0.72059 79. RY ( 3) C 5 0.00063 1.93333 80. RY ( 4) C 5 0.00040 0.73901 81. RY ( 5) C 5 0.00012 1.01537 82. RY ( 6) C 5 0.00012 2.35380 83. RY ( 7) C 5 0.00004 4.21920 84. RY ( 8) C 5 0.00000 2.15455 85. RY ( 9) C 5 0.00000 1.70754 86. RY (10) C 5 0.00000 2.33063 87. RY ( 1) C 6 0.00468 1.26723 88. RY ( 2) C 6 0.00226 0.72059 89. RY ( 3) C 6 0.00063 1.93333 90. RY ( 4) C 6 0.00040 0.73901 91. RY ( 5) C 6 0.00012 1.01537 92. RY ( 6) C 6 0.00012 2.35380 93. RY ( 7) C 6 0.00004 4.21920 94. RY ( 8) C 6 0.00000 2.15455 95. RY ( 9) C 6 0.00000 1.70754 96. RY (10) C 6 0.00000 2.33063 97. RY ( 1) H 7 0.00084 0.57934 98. RY ( 1) H 8 0.00084 0.57934 99. RY ( 1) H 9 0.00084 0.57934 100. RY ( 1) H 10 0.00084 0.57934 101. RY ( 1) H 11 0.00084 0.57934 102. RY ( 1) H 12 0.00084 0.57934 ------------------------------- Total Lewis 40.78732 ( 97.1127%) Valence non-Lewis 1.15811 ( 2.7574%) Rydberg non-Lewis 0.05457 ( 0.1299%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1868383 words of 99956502 available 32 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 32 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.21268, f(w)=0.97985 converged after 15 iterations Reference 2: rho*=1.21268, f(w)=0.97985 converged after 15 iterations Multi-ref( 2): D(W)=0.04284, F(W)=0.00000 did not converge after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.21268 0.08128 0.97985 0.98759 0.98759 2 0.50000 1.21268 0.08128 0.97985 0.98759 0.98759 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 38.65 2* 38.65 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 2.25 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 4 2.25 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 5 2.25 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 6 2.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 7 2.25 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 8 2.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 9 0.18 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 10 0.18 C 1- C 6, ( C 1- H 12), ( C 5- C 6), C 5 11 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 11), C 6 12 0.18 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 13 0.18 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 14 0.18 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5 15 0.18 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 16 0.18 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 17 0.18 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 18 0.18 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 19 0.18 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 20 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 21 0.18 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 22 0.18 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 23 0.18 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 24 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- C 6, C 4 25 0.18 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 1 26 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 27 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 2 28 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 6 29 0.18 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 6, C 5- C 6, ( C 5- H 8), C 1 30 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- H 8), C 3 31 0.18 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 32 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 33-104 4.94 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0354 1.4717 0.0000 0.0000 0.0000 1.4717 0.0000 0.0000 0.0000 c --- 1.4435 0.0000 0.0000 0.0000 1.4435 0.0000 0.0000 0.0000 i --- 0.0282 0.0000 0.0000 0.0000 0.0282 0.0000 0.0000 0.0000 2. C t 1.4717 0.0354 1.4717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4435 --- 1.4435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0282 --- 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4717 0.0354 1.4717 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4435 --- 1.4435 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0282 --- 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4717 0.0354 1.4717 0.0000 0.0000 0.0000 0.9858 c 0.0000 0.0000 1.4435 --- 1.4435 0.0000 0.0000 0.0000 0.7503 i 0.0000 0.0000 0.0282 --- 0.0282 0.0000 0.0000 0.0000 0.2355 5. C t 0.0000 0.0000 0.0000 1.4717 0.0354 1.4717 0.0000 0.9858 0.0000 c 0.0000 0.0000 0.0000 1.4435 --- 1.4435 0.0000 0.7503 0.0000 i 0.0000 0.0000 0.0000 0.0282 --- 0.0282 0.0000 0.2355 0.0000 6. C t 1.4717 0.0000 0.0000 0.0000 1.4717 0.0354 0.9858 0.0000 0.0000 c 1.4435 0.0000 0.0000 0.0000 1.4435 --- 0.7503 0.0000 0.0000 i 0.0282 0.0000 0.0000 0.0000 0.0282 --- 0.2355 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.0071 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7503 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2355 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 0.0071 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7503 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2355 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0071 c 0.0000 0.0000 0.0000 0.7503 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9858 c 0.0000 0.0000 0.7503 i 0.0000 0.0000 0.2355 2. C t 0.0000 0.9858 0.0000 c 0.0000 0.7503 0.0000 i 0.0000 0.2355 0.0000 3. C t 0.9858 0.0000 0.0000 c 0.7503 0.0000 0.0000 i 0.2355 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0071 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0071 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0071 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9292 3.6373 0.2920 2. C 3.9292 3.6373 0.2920 3. C 3.9292 3.6373 0.2920 4. C 3.9292 3.6373 0.2920 5. C 3.9292 3.6373 0.2920 6. C 3.9292 3.6373 0.2920 7. H 0.9858 0.7503 0.2355 8. H 0.9858 0.7503 0.2355 9. H 0.9858 0.7503 0.2355 10. H 0.9858 0.7503 0.2355 11. H 0.9858 0.7503 0.2355 12. H 0.9858 0.7503 0.2355 $NRTSTR STR ! Wgt = 38.65% BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END STR ! Wgt = 38.65% BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END $END Maximum scratch memory used by NBO was 2163420 words (16.51 MB) Maximum scratch memory used by G09NBO was 61238 words (0.47 MB) Read Unf file /scratch/webmo-13362/254387/Gau-12113.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H6 benzene NAtoms= 12 NBasis= 102 NBsUse= 102 ICharg= 0 Multip= 1 NE= 42 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= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -232.248660018 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H6\BESSELMAN\14-Apr-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C6 H6 benzene\\0,1\C\C,1,1.396611592\C,2,1.396612,1,120.0000097\C,3,1.396 611592,2,120.0000097,1,0.,0\C,4,1.396611592,3,119.9999807,2,0.,0\C,1,1 .396611592,2,119.9999807,3,0.,0\H,6,1.086994504,1,120.0000057,2,180.,0 \H,5,1.086994504,6,119.9999847,1,180.,0\H,4,1.086994,5,120.0000097,6,1 80.,0\H,3,1.086994504,4,120.0000057,5,180.,0\H,2,1.086994504,1,120.000 0057,6,180.,0\H,1,1.086994,2,120.0000097,3,180.,0\\Version=EM64L-G09Re vD.01\State=1-A1G\HF=-232.24866\RMSD=8.337e-09\Dipole=0.,0.,0.\Quadrup ole=1.7838775,-3.567755,1.7838775,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\ @ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 29.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 07:42:01 2018.