Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4820. 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: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=H:\2nd Year Inorg Comp\Project - Ionic Liquids\EKM_FREQ_COMPLEX_N.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- [N(CH3)4)+ Frequency Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50942 H 0.89324 -0.51571 1.86237 H 0. 1.03143 1.86237 H -0.89324 -0.51571 1.86237 C 0. -1.4231 -0.50314 H -0.89324 -1.92776 -0.13457 H 0. -1.41205 -1.59323 H 0.89324 -1.92776 -0.13457 C -1.23244 0.71155 -0.50314 H -1.22287 1.73745 -0.13457 H -1.22287 0.70602 -1.59323 H -2.11611 0.19031 -0.13457 C 1.23244 0.71155 -0.50314 H 2.11611 0.19031 -0.13457 H 1.22287 0.70602 -1.59323 H 1.22287 1.73745 -0.13457 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509424 2 1 0 0.893244 -0.515715 1.862369 3 1 0 0.000000 1.031429 1.862369 4 1 0 -0.893244 -0.515715 1.862369 5 6 0 0.000000 -1.423098 -0.503141 6 1 0 -0.893244 -1.927763 -0.134569 7 1 0 0.000000 -1.412049 -1.593230 8 1 0 0.893244 -1.927763 -0.134569 9 6 0 -1.232439 0.711549 -0.503141 10 1 0 -1.222870 1.737453 -0.134569 11 1 0 -1.222870 0.706024 -1.593230 12 1 0 -2.116114 0.190310 -0.134569 13 6 0 1.232439 0.711549 -0.503141 14 1 0 2.116114 0.190310 -0.134569 15 1 0 1.222870 0.706024 -1.593230 16 1 0 1.222870 1.737453 -0.134569 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090145 0.000000 3 H 1.090145 1.786487 0.000000 4 H 1.090145 1.786487 1.786487 0.000000 5 C 2.464879 2.686423 3.408862 2.686423 0.000000 6 H 2.686423 3.028726 3.680009 2.445740 1.090145 7 H 3.408862 3.680009 4.232227 3.680009 1.090145 8 H 2.686423 2.445740 3.680009 3.028726 1.090145 9 C 2.464879 3.408862 2.686423 2.686423 2.464879 10 H 2.686423 3.680009 2.445740 3.028726 3.408862 11 H 3.408862 4.232227 3.680009 3.680009 2.686423 12 H 2.686423 3.680009 3.028726 2.445740 2.686423 13 C 2.464879 2.686423 2.686423 3.408862 2.464879 14 H 2.686423 2.445740 3.028726 3.680009 2.686423 15 H 3.408862 3.680009 3.680009 4.232227 2.686423 16 H 2.686423 3.028726 2.445740 3.680009 3.408862 17 N 1.509424 2.128911 2.128911 2.128911 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786487 0.000000 8 H 1.786487 1.786487 0.000000 9 C 2.686423 2.686423 3.408862 0.000000 10 H 3.680009 3.680009 4.232227 1.090145 0.000000 11 H 3.028726 2.445740 3.680009 1.090145 1.786487 12 H 2.445740 3.028726 3.680009 1.090145 1.786487 13 C 3.408862 2.686423 2.686423 2.464879 2.686423 14 H 3.680009 3.028726 2.445740 3.408862 3.680009 15 H 3.680009 2.445740 3.028726 2.686423 3.028726 16 H 4.232227 3.680009 3.680009 2.686423 2.445740 17 N 2.128911 2.128911 2.128911 1.509424 2.128911 11 12 13 14 15 11 H 0.000000 12 H 1.786487 0.000000 13 C 2.686423 3.408862 0.000000 14 H 3.680009 4.232227 1.090145 0.000000 15 H 2.445740 3.680009 1.090145 1.786487 0.000000 16 H 3.028726 3.680009 1.090145 1.786487 1.786487 17 N 2.128911 2.128911 1.509424 2.128911 2.128911 16 17 16 H 0.000000 17 N 2.128911 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871466 0.871466 0.871466 2 1 0 1.496318 0.233081 1.496318 3 1 0 1.496318 1.496318 0.233081 4 1 0 0.233081 1.496318 1.496318 5 6 0 -0.871466 -0.871466 0.871466 6 1 0 -1.496318 -0.233081 1.496318 7 1 0 -1.496318 -1.496318 0.233081 8 1 0 -0.233081 -1.496318 1.496318 9 6 0 -0.871466 0.871466 -0.871466 10 1 0 -0.233081 1.496318 -1.496318 11 1 0 -1.496318 0.233081 -1.496318 12 1 0 -1.496318 1.496318 -0.233081 13 6 0 0.871466 -0.871466 -0.871466 14 1 0 1.496318 -1.496318 -0.233081 15 1 0 0.233081 -1.496318 -1.496318 16 1 0 1.496318 -0.233081 -1.496318 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174690 4.6174690 4.6174690 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0913222423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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) = -214.181326710 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.45D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92557 -0.92557 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37127 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67965 Alpha virt. eigenvalues -- 0.72997 0.73115 0.73115 0.73115 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77917 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58814 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63901 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82227 1.82227 1.82227 1.83661 Alpha virt. eigenvalues -- 1.86856 1.86856 1.86856 1.90597 1.91323 Alpha virt. eigenvalues -- 1.91323 1.91323 1.92365 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47240 2.47843 2.47843 2.47843 2.66412 Alpha virt. eigenvalues -- 2.66412 2.66412 2.71270 2.71270 2.75280 Alpha virt. eigenvalues -- 2.75280 2.75280 2.95988 3.03765 3.03765 Alpha virt. eigenvalues -- 3.03765 3.20528 3.20528 3.20528 3.23329 Alpha virt. eigenvalues -- 3.23329 3.23329 3.32455 3.32455 3.96313 Alpha virt. eigenvalues -- 4.31129 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 20 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 24 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 29 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 34 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00002 0.00160 -0.00002 0.00018 38 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 41 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 46 6 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 47 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00011 -0.00008 0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 57 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 58 3PX -0.00002 -0.00008 -0.00011 0.00008 0.00003 59 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 61 9 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 62 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 63 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 64 2PY -0.00016 -0.00037 0.00021 0.00021 -0.00021 65 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 66 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 67 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 68 3PY 0.00004 0.00160 -0.00002 -0.00002 -0.00018 69 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 70 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 71 4YY 0.00010 -0.00445 0.00436 0.00436 -0.00457 72 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 73 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 74 4XZ 0.00010 0.00003 0.00008 0.00008 0.00001 75 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 76 10 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 77 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 78 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 79 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 80 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 81 11 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 82 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 83 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 84 3PY 0.00002 -0.00011 0.00008 0.00008 -0.00003 85 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 87 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 88 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 89 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 90 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 91 13 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 92 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 93 2PX -0.00016 0.00021 -0.00037 0.00021 -0.00021 94 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 95 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 96 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 97 3PX 0.00004 -0.00002 0.00160 -0.00002 -0.00018 98 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 99 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 100 4XX 0.00010 0.00436 -0.00445 0.00436 -0.00457 101 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 102 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 103 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 104 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 105 4YZ 0.00010 0.00008 0.00003 0.00008 0.00001 106 14 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 107 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 108 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 109 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 110 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 111 15 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 112 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 113 3PX 0.00002 0.00008 -0.00011 0.00008 -0.00003 114 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 115 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 116 16 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 117 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 118 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 119 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 120 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 0.00050 123 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00109 127 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 128 3PY 0.00000 0.00068 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 130 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 131 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 133 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 134 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.00035 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19646 -0.92557 -0.92557 -0.92557 -0.80747 1 1 C 1S -0.05892 -0.09721 -0.09721 -0.09721 0.07372 2 2S 0.11088 0.19077 0.19077 0.19077 -0.14713 3 2PX -0.04265 -0.02471 -0.02471 0.01934 -0.07179 4 2PY -0.04265 -0.02471 0.01934 -0.02471 -0.07179 5 2PZ -0.04265 0.01934 -0.02471 -0.02471 -0.07179 6 3S 0.03493 0.16338 0.16338 0.16338 -0.17542 7 3PX 0.00244 -0.00392 -0.00392 0.00263 -0.00967 8 3PY 0.00244 -0.00392 0.00263 -0.00392 -0.00967 9 3PZ 0.00244 0.00263 -0.00392 -0.00392 -0.00967 10 4XX -0.00045 -0.00268 -0.00268 -0.00773 0.00446 11 4YY -0.00045 -0.00268 -0.00773 -0.00268 0.00446 12 4ZZ -0.00045 -0.00773 -0.00268 -0.00268 0.00446 13 4XY 0.00747 0.00301 0.00058 0.00058 0.00792 14 4XZ 0.00747 0.00058 0.00301 0.00058 0.00792 15 4YZ 0.00747 0.00058 0.00058 0.00301 0.00792 16 2 H 1S 0.02342 0.06940 0.04839 0.06940 -0.07938 17 2S 0.00347 0.01770 0.00743 0.01770 -0.03231 18 3PX -0.00232 -0.00433 -0.00317 -0.00329 0.00271 19 3PY 0.00138 0.00360 0.00361 0.00360 -0.00416 20 3PZ -0.00232 -0.00329 -0.00317 -0.00433 0.00271 21 3 H 1S 0.02342 0.04839 0.06940 0.06940 -0.07938 22 2S 0.00347 0.00743 0.01770 0.01770 -0.03231 23 3PX -0.00232 -0.00317 -0.00433 -0.00329 0.00271 24 3PY -0.00232 -0.00317 -0.00329 -0.00433 0.00271 25 3PZ 0.00138 0.00361 0.00360 0.00360 -0.00416 26 4 H 1S 0.02342 0.06940 0.06940 0.04839 -0.07938 27 2S 0.00347 0.01770 0.01770 0.00743 -0.03231 28 3PX 0.00138 0.00360 0.00360 0.00361 -0.00416 29 3PY -0.00232 -0.00433 -0.00329 -0.00317 0.00271 30 3PZ -0.00232 -0.00329 -0.00433 -0.00317 0.00271 31 5 C 1S -0.05892 -0.09721 0.09721 0.09721 0.07372 32 2S 0.11088 0.19077 -0.19077 -0.19077 -0.14713 33 2PX 0.04265 0.02471 -0.02471 0.01934 0.07179 34 2PY 0.04265 0.02471 0.01934 -0.02471 0.07179 35 2PZ -0.04265 0.01934 0.02471 0.02471 -0.07179 36 3S 0.03493 0.16338 -0.16338 -0.16338 -0.17542 37 3PX -0.00244 0.00392 -0.00392 0.00263 0.00967 38 3PY -0.00244 0.00392 0.00263 -0.00392 0.00967 39 3PZ 0.00244 0.00263 0.00392 0.00392 -0.00967 40 4XX -0.00045 -0.00268 0.00268 0.00773 0.00446 41 4YY -0.00045 -0.00268 0.00773 0.00268 0.00446 42 4ZZ -0.00045 -0.00773 0.00268 0.00268 0.00446 43 4XY 0.00747 0.00301 -0.00058 -0.00058 0.00792 44 4XZ -0.00747 -0.00058 0.00301 0.00058 -0.00792 45 4YZ -0.00747 -0.00058 0.00058 0.00301 -0.00792 46 6 H 1S 0.02342 0.06940 -0.04839 -0.06940 -0.07938 47 2S 0.00347 0.01770 -0.00743 -0.01770 -0.03231 48 3PX 0.00232 0.00433 -0.00317 -0.00329 -0.00271 49 3PY -0.00138 -0.00360 0.00361 0.00360 0.00416 50 3PZ -0.00232 -0.00329 0.00317 0.00433 0.00271 51 7 H 1S 0.02342 0.04839 -0.06940 -0.06940 -0.07938 52 2S 0.00347 0.00743 -0.01770 -0.01770 -0.03231 53 3PX 0.00232 0.00317 -0.00433 -0.00329 -0.00271 54 3PY 0.00232 0.00317 -0.00329 -0.00433 -0.00271 55 3PZ 0.00138 0.00361 -0.00360 -0.00360 -0.00416 56 8 H 1S 0.02342 0.06940 -0.06940 -0.04839 -0.07938 57 2S 0.00347 0.01770 -0.01770 -0.00743 -0.03231 58 3PX -0.00138 -0.00360 0.00360 0.00361 0.00416 59 3PY 0.00232 0.00433 -0.00329 -0.00317 -0.00271 60 3PZ -0.00232 -0.00329 0.00433 0.00317 0.00271 61 9 C 1S -0.05892 0.09721 -0.09721 0.09721 0.07372 62 2S 0.11088 -0.19077 0.19077 -0.19077 -0.14713 63 2PX 0.04265 -0.02471 0.02471 0.01934 0.07179 64 2PY -0.04265 0.02471 0.01934 0.02471 -0.07179 65 2PZ 0.04265 0.01934 0.02471 -0.02471 0.07179 66 3S 0.03493 -0.16338 0.16338 -0.16338 -0.17542 67 3PX -0.00244 -0.00392 0.00392 0.00263 0.00967 68 3PY 0.00244 0.00392 0.00263 0.00392 -0.00967 69 3PZ -0.00244 0.00263 0.00392 -0.00392 0.00967 70 4XX -0.00045 0.00268 -0.00268 0.00773 0.00446 71 4YY -0.00045 0.00268 -0.00773 0.00268 0.00446 72 4ZZ -0.00045 0.00773 -0.00268 0.00268 0.00446 73 4XY -0.00747 0.00301 -0.00058 0.00058 -0.00792 74 4XZ 0.00747 -0.00058 0.00301 -0.00058 0.00792 75 4YZ -0.00747 0.00058 -0.00058 0.00301 -0.00792 76 10 H 1S 0.02342 -0.06940 0.06940 -0.04839 -0.07938 77 2S 0.00347 -0.01770 0.01770 -0.00743 -0.03231 78 3PX -0.00138 0.00360 -0.00360 0.00361 0.00416 79 3PY -0.00232 0.00433 -0.00329 0.00317 0.00271 80 3PZ 0.00232 -0.00329 0.00433 -0.00317 -0.00271 81 11 H 1S 0.02342 -0.06940 0.04839 -0.06940 -0.07938 82 2S 0.00347 -0.01770 0.00743 -0.01770 -0.03231 83 3PX 0.00232 -0.00433 0.00317 -0.00329 -0.00271 84 3PY 0.00138 -0.00360 0.00361 -0.00360 -0.00416 85 3PZ 0.00232 -0.00329 0.00317 -0.00433 -0.00271 86 12 H 1S 0.02342 -0.04839 0.06940 -0.06940 -0.07938 87 2S 0.00347 -0.00743 0.01770 -0.01770 -0.03231 88 3PX 0.00232 -0.00317 0.00433 -0.00329 -0.00271 89 3PY -0.00232 0.00317 -0.00329 0.00433 0.00271 90 3PZ -0.00138 0.00361 -0.00360 0.00360 0.00416 91 13 C 1S -0.05892 0.09721 0.09721 -0.09721 0.07372 92 2S 0.11088 -0.19077 -0.19077 0.19077 -0.14713 93 2PX -0.04265 0.02471 0.02471 0.01934 -0.07179 94 2PY 0.04265 -0.02471 0.01934 0.02471 0.07179 95 2PZ 0.04265 0.01934 -0.02471 0.02471 0.07179 96 3S 0.03493 -0.16338 -0.16338 0.16338 -0.17542 97 3PX 0.00244 0.00392 0.00392 0.00263 -0.00967 98 3PY -0.00244 -0.00392 0.00263 0.00392 0.00967 99 3PZ -0.00244 0.00263 -0.00392 0.00392 0.00967 100 4XX -0.00045 0.00268 0.00268 -0.00773 0.00446 101 4YY -0.00045 0.00268 0.00773 -0.00268 0.00446 102 4ZZ -0.00045 0.00773 0.00268 -0.00268 0.00446 103 4XY -0.00747 0.00301 0.00058 -0.00058 -0.00792 104 4XZ -0.00747 0.00058 0.00301 -0.00058 -0.00792 105 4YZ 0.00747 -0.00058 -0.00058 0.00301 0.00792 106 14 H 1S 0.02342 -0.04839 -0.06940 0.06940 -0.07938 107 2S 0.00347 -0.00743 -0.01770 0.01770 -0.03231 108 3PX -0.00232 0.00317 0.00433 -0.00329 0.00271 109 3PY 0.00232 -0.00317 -0.00329 0.00433 -0.00271 110 3PZ -0.00138 0.00361 0.00360 -0.00360 0.00416 111 15 H 1S 0.02342 -0.06940 -0.06940 0.04839 -0.07938 112 2S 0.00347 -0.01770 -0.01770 0.00743 -0.03231 113 3PX 0.00138 -0.00360 -0.00360 0.00361 -0.00416 114 3PY 0.00232 -0.00433 -0.00329 0.00317 -0.00271 115 3PZ 0.00232 -0.00329 -0.00433 0.00317 -0.00271 116 16 H 1S 0.02342 -0.06940 -0.04839 0.06940 -0.07938 117 2S 0.00347 -0.01770 -0.00743 0.01770 -0.03231 118 3PX -0.00232 0.00433 0.00317 -0.00329 0.00271 119 3PY -0.00138 0.00360 0.00361 -0.00360 0.00416 120 3PZ 0.00232 -0.00329 -0.00317 0.00433 -0.00271 121 17 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10171 122 2S 0.37965 0.00000 0.00000 0.00000 0.23466 123 2PX 0.00000 0.00000 0.00000 0.23760 0.00000 124 2PY 0.00000 0.00000 0.23760 0.00000 0.00000 125 2PZ 0.00000 0.23760 0.00000 0.00000 0.00000 126 3S 0.43073 0.00000 0.00000 0.00000 0.36807 127 3PX 0.00000 0.00000 0.00000 0.11797 0.00000 128 3PY 0.00000 0.00000 0.11797 0.00000 0.00000 129 3PZ 0.00000 0.11797 0.00000 0.00000 0.00000 130 4XX -0.00501 0.00000 0.00000 0.00000 -0.00606 131 4YY -0.00501 0.00000 0.00000 0.00000 -0.00606 132 4ZZ -0.00501 0.00000 0.00000 0.00000 -0.00606 133 4XY 0.00000 0.01367 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.01367 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.01367 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62248 -0.62248 1 1 C 1S 0.03010 0.03010 0.03010 0.00000 0.00000 2 2S -0.05962 -0.05962 -0.05962 0.00000 0.00000 3 2PX 0.03806 -0.13838 -0.13838 -0.15223 -0.11838 4 2PY -0.13838 -0.13838 0.03806 0.17864 -0.07264 5 2PZ -0.13838 0.03806 -0.13838 -0.02641 0.19103 6 3S -0.10488 -0.10488 -0.10488 0.00000 0.00000 7 3PX 0.02435 -0.04212 -0.04212 -0.07982 -0.06207 8 3PY -0.04212 -0.04212 0.02435 0.09367 -0.03809 9 3PZ -0.04212 0.02435 -0.04212 -0.01385 0.10016 10 4XX -0.00541 0.00530 0.00530 0.00173 0.00134 11 4YY 0.00530 0.00530 -0.00541 -0.00203 0.00082 12 4ZZ 0.00530 -0.00541 0.00530 0.00030 -0.00217 13 4XY 0.00650 0.00427 0.00650 0.00080 -0.00579 14 4XZ 0.00650 0.00650 0.00427 -0.00541 0.00220 15 4YZ 0.00427 0.00650 0.00650 0.00461 0.00359 16 2 H 1S -0.01309 -0.01309 -0.12383 -0.12271 0.04990 17 2S 0.00087 0.00087 -0.06999 -0.07452 0.03030 18 3PX 0.00109 -0.00140 0.00295 0.00169 -0.00419 19 3PY -0.00341 -0.00341 -0.00331 -0.00091 0.00037 20 3PZ -0.00140 0.00109 0.00295 0.00413 0.00182 21 3 H 1S -0.01309 -0.12383 -0.01309 0.01814 -0.13122 22 2S 0.00087 -0.06999 0.00087 0.01102 -0.07969 23 3PX 0.00109 0.00295 -0.00140 -0.00364 0.00267 24 3PY -0.00140 0.00295 0.00109 0.00278 0.00356 25 3PZ -0.00341 -0.00331 -0.00341 0.00013 -0.00098 26 4 H 1S -0.12383 -0.01309 -0.01309 0.10457 0.08132 27 2S -0.06999 0.00087 0.00087 0.06350 0.04938 28 3PX -0.00331 -0.00341 -0.00341 0.00078 0.00060 29 3PY 0.00295 -0.00140 0.00109 -0.00049 -0.00449 30 3PZ 0.00295 0.00109 -0.00140 -0.00447 0.00063 31 5 C 1S -0.03010 0.03010 -0.03010 0.00000 0.00000 32 2S 0.05962 -0.05962 0.05962 0.00000 0.00000 33 2PX 0.03806 0.13838 -0.13838 0.15223 0.11838 34 2PY -0.13838 0.13838 0.03806 -0.17864 0.07264 35 2PZ 0.13838 0.03806 0.13838 -0.02641 0.19103 36 3S 0.10488 -0.10488 0.10488 0.00000 0.00000 37 3PX 0.02435 0.04212 -0.04212 0.07982 0.06207 38 3PY -0.04212 0.04212 0.02435 -0.09367 0.03809 39 3PZ 0.04212 0.02435 0.04212 -0.01385 0.10016 40 4XX 0.00541 0.00530 -0.00530 0.00173 0.00134 41 4YY -0.00530 0.00530 0.00541 -0.00203 0.00082 42 4ZZ -0.00530 -0.00541 -0.00530 0.00030 -0.00217 43 4XY -0.00650 0.00427 -0.00650 0.00080 -0.00579 44 4XZ 0.00650 -0.00650 0.00427 0.00541 -0.00220 45 4YZ 0.00427 -0.00650 0.00650 -0.00461 -0.00359 46 6 H 1S 0.01309 -0.01309 0.12383 -0.12271 0.04990 47 2S -0.00087 0.00087 0.06999 -0.07452 0.03030 48 3PX 0.00109 0.00140 0.00295 -0.00169 0.00419 49 3PY -0.00341 0.00341 -0.00331 0.00091 -0.00037 50 3PZ 0.00140 0.00109 -0.00295 0.00413 0.00182 51 7 H 1S 0.01309 -0.12383 0.01309 0.01814 -0.13122 52 2S -0.00087 -0.06999 -0.00087 0.01102 -0.07969 53 3PX 0.00109 -0.00295 -0.00140 0.00364 -0.00267 54 3PY -0.00140 -0.00295 0.00109 -0.00278 -0.00356 55 3PZ 0.00341 -0.00331 0.00341 0.00013 -0.00098 56 8 H 1S 0.12383 -0.01309 0.01309 0.10457 0.08132 57 2S 0.06999 0.00087 -0.00087 0.06350 0.04938 58 3PX -0.00331 0.00341 -0.00341 -0.00078 -0.00060 59 3PY 0.00295 0.00140 0.00109 0.00049 0.00449 60 3PZ -0.00295 0.00109 0.00140 -0.00447 0.00063 61 9 C 1S -0.03010 -0.03010 0.03010 0.00000 0.00000 62 2S 0.05962 0.05962 -0.05962 0.00000 0.00000 63 2PX 0.03806 -0.13838 0.13838 0.15223 0.11838 64 2PY 0.13838 0.13838 0.03806 0.17864 -0.07264 65 2PZ -0.13838 0.03806 0.13838 0.02641 -0.19103 66 3S 0.10488 0.10488 -0.10488 0.00000 0.00000 67 3PX 0.02435 -0.04212 0.04212 0.07982 0.06207 68 3PY 0.04212 0.04212 0.02435 0.09367 -0.03809 69 3PZ -0.04212 0.02435 0.04212 0.01385 -0.10016 70 4XX 0.00541 -0.00530 0.00530 0.00173 0.00134 71 4YY -0.00530 -0.00530 -0.00541 -0.00203 0.00082 72 4ZZ -0.00530 0.00541 0.00530 0.00030 -0.00217 73 4XY 0.00650 0.00427 -0.00650 -0.00080 0.00579 74 4XZ -0.00650 -0.00650 0.00427 -0.00541 0.00220 75 4YZ 0.00427 0.00650 -0.00650 -0.00461 -0.00359 76 10 H 1S 0.12383 0.01309 -0.01309 0.10457 0.08132 77 2S 0.06999 -0.00087 0.00087 0.06350 0.04938 78 3PX -0.00331 -0.00341 0.00341 -0.00078 -0.00060 79 3PY -0.00295 0.00140 0.00109 -0.00049 -0.00449 80 3PZ 0.00295 0.00109 0.00140 0.00447 -0.00063 81 11 H 1S 0.01309 0.01309 -0.12383 -0.12271 0.04990 82 2S -0.00087 -0.00087 -0.06999 -0.07452 0.03030 83 3PX 0.00109 -0.00140 -0.00295 -0.00169 0.00419 84 3PY 0.00341 0.00341 -0.00331 -0.00091 0.00037 85 3PZ -0.00140 0.00109 -0.00295 -0.00413 -0.00182 86 12 H 1S 0.01309 0.12383 -0.01309 0.01814 -0.13122 87 2S -0.00087 0.06999 0.00087 0.01102 -0.07969 88 3PX 0.00109 0.00295 0.00140 0.00364 -0.00267 89 3PY 0.00140 -0.00295 0.00109 0.00278 0.00356 90 3PZ -0.00341 -0.00331 0.00341 -0.00013 0.00098 91 13 C 1S 0.03010 -0.03010 -0.03010 0.00000 0.00000 92 2S -0.05962 0.05962 0.05962 0.00000 0.00000 93 2PX 0.03806 0.13838 0.13838 -0.15223 -0.11838 94 2PY 0.13838 -0.13838 0.03806 -0.17864 0.07264 95 2PZ 0.13838 0.03806 -0.13838 0.02641 -0.19103 96 3S -0.10488 0.10488 0.10488 0.00000 0.00000 97 3PX 0.02435 0.04212 0.04212 -0.07982 -0.06207 98 3PY 0.04212 -0.04212 0.02435 -0.09367 0.03809 99 3PZ 0.04212 0.02435 -0.04212 0.01385 -0.10016 100 4XX -0.00541 -0.00530 -0.00530 0.00173 0.00134 101 4YY 0.00530 -0.00530 0.00541 -0.00203 0.00082 102 4ZZ 0.00530 0.00541 -0.00530 0.00030 -0.00217 103 4XY -0.00650 0.00427 0.00650 -0.00080 0.00579 104 4XZ -0.00650 0.00650 0.00427 0.00541 -0.00220 105 4YZ 0.00427 -0.00650 -0.00650 0.00461 0.00359 106 14 H 1S -0.01309 0.12383 0.01309 0.01814 -0.13122 107 2S 0.00087 0.06999 -0.00087 0.01102 -0.07969 108 3PX 0.00109 -0.00295 0.00140 -0.00364 0.00267 109 3PY 0.00140 0.00295 0.00109 -0.00278 -0.00356 110 3PZ 0.00341 -0.00331 -0.00341 -0.00013 0.00098 111 15 H 1S -0.12383 0.01309 0.01309 0.10457 0.08132 112 2S -0.06999 -0.00087 -0.00087 0.06350 0.04938 113 3PX -0.00331 0.00341 0.00341 0.00078 0.00060 114 3PY -0.00295 -0.00140 0.00109 0.00049 0.00449 115 3PZ -0.00295 0.00109 -0.00140 0.00447 -0.00063 116 16 H 1S -0.01309 0.01309 0.12383 -0.12271 0.04990 117 2S 0.00087 -0.00087 0.06999 -0.07452 0.03030 118 3PX 0.00109 0.00140 -0.00295 0.00169 -0.00419 119 3PY 0.00341 -0.00341 -0.00331 0.00091 -0.00037 120 3PZ 0.00140 0.00109 0.00295 -0.00413 -0.00182 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.31992 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.31992 0.00000 0.00000 125 2PZ 0.00000 0.31992 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.21297 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.21297 0.00000 0.00000 129 3PZ 0.00000 0.21297 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.01686 -0.01311 131 4YY 0.00000 0.00000 0.00000 0.01979 -0.00805 132 4ZZ 0.00000 0.00000 0.00000 -0.00293 0.02116 133 4XY 0.00000 -0.00670 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.00670 0.00000 0.00000 135 4YZ -0.00670 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1)--O (T1)--O (T1)--O (T2)--O (T2)--O Eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 1 1 C 1S 0.00000 0.00000 0.00000 -0.00967 -0.00967 2 2S 0.00000 0.00000 0.00000 0.02294 0.02294 3 2PX 0.17291 0.17291 0.00000 -0.22374 -0.02220 4 2PY 0.00000 -0.17291 0.17291 -0.02220 -0.22374 5 2PZ -0.17291 0.00000 -0.17291 -0.02220 -0.02220 6 3S 0.00000 0.00000 0.00000 0.03605 0.03605 7 3PX 0.07806 0.07806 0.00000 -0.09437 -0.00128 8 3PY 0.00000 -0.07806 0.07806 -0.00128 -0.09437 9 3PZ -0.07806 0.00000 -0.07806 -0.00128 -0.00128 10 4XX -0.00100 -0.00100 0.00000 -0.00371 0.00132 11 4YY 0.00000 0.00100 -0.00100 0.00132 -0.00371 12 4ZZ 0.00100 0.00000 0.00100 0.00132 0.00132 13 4XY 0.00945 0.00000 0.00945 0.00071 0.00071 14 4XZ 0.00000 0.00945 -0.00945 0.00071 0.01750 15 4YZ -0.00945 -0.00945 0.00000 0.01750 0.00071 16 2 H 1S 0.00000 0.12902 -0.12902 -0.08419 0.08629 17 2S 0.00000 0.09718 -0.09718 -0.08310 0.06959 18 3PX 0.00259 -0.00108 0.00427 -0.00108 -0.00305 19 3PY 0.00000 0.00096 -0.00096 -0.00159 -0.00215 20 3PZ -0.00259 -0.00427 0.00108 0.00271 -0.00305 21 3 H 1S 0.12902 0.00000 0.12902 -0.08419 -0.08419 22 2S 0.09718 0.00000 0.09718 -0.08310 -0.08310 23 3PX -0.00108 0.00259 -0.00427 -0.00108 0.00271 24 3PY -0.00427 -0.00259 -0.00108 0.00271 -0.00108 25 3PZ 0.00096 0.00000 0.00096 -0.00159 -0.00159 26 4 H 1S -0.12902 -0.12902 0.00000 0.08629 -0.08419 27 2S -0.09718 -0.09718 0.00000 0.06959 -0.08310 28 3PX -0.00096 -0.00096 0.00000 -0.00215 -0.00159 29 3PY 0.00427 0.00108 0.00259 -0.00305 -0.00108 30 3PZ 0.00108 0.00427 -0.00259 -0.00305 0.00271 31 5 C 1S 0.00000 0.00000 0.00000 0.00967 0.00967 32 2S 0.00000 0.00000 0.00000 -0.02294 -0.02294 33 2PX 0.17291 -0.17291 0.00000 -0.22374 -0.02220 34 2PY 0.00000 0.17291 0.17291 -0.02220 -0.22374 35 2PZ 0.17291 0.00000 0.17291 0.02220 0.02220 36 3S 0.00000 0.00000 0.00000 -0.03605 -0.03605 37 3PX 0.07806 -0.07806 0.00000 -0.09437 -0.00128 38 3PY 0.00000 0.07806 0.07806 -0.00128 -0.09437 39 3PZ 0.07806 0.00000 0.07806 0.00128 0.00128 40 4XX 0.00100 -0.00100 0.00000 0.00371 -0.00132 41 4YY 0.00000 0.00100 0.00100 -0.00132 0.00371 42 4ZZ -0.00100 0.00000 -0.00100 -0.00132 -0.00132 43 4XY -0.00945 0.00000 -0.00945 -0.00071 -0.00071 44 4XZ 0.00000 -0.00945 -0.00945 0.00071 0.01750 45 4YZ -0.00945 0.00945 0.00000 0.01750 0.00071 46 6 H 1S 0.00000 0.12902 0.12902 0.08419 -0.08629 47 2S 0.00000 0.09718 0.09718 0.08310 -0.06959 48 3PX 0.00259 0.00108 0.00427 -0.00108 -0.00305 49 3PY 0.00000 -0.00096 -0.00096 -0.00159 -0.00215 50 3PZ 0.00259 -0.00427 -0.00108 -0.00271 0.00305 51 7 H 1S -0.12902 0.00000 -0.12902 0.08419 0.08419 52 2S -0.09718 0.00000 -0.09718 0.08310 0.08310 53 3PX -0.00108 -0.00259 -0.00427 -0.00108 0.00271 54 3PY -0.00427 0.00259 -0.00108 0.00271 -0.00108 55 3PZ -0.00096 0.00000 -0.00096 0.00159 0.00159 56 8 H 1S 0.12902 -0.12902 0.00000 -0.08629 0.08419 57 2S 0.09718 -0.09718 0.00000 -0.06959 0.08310 58 3PX -0.00096 0.00096 0.00000 -0.00215 -0.00159 59 3PY 0.00427 -0.00108 0.00259 -0.00305 -0.00108 60 3PZ -0.00108 0.00427 0.00259 0.00305 -0.00271 61 9 C 1S 0.00000 0.00000 0.00000 0.00967 -0.00967 62 2S 0.00000 0.00000 0.00000 -0.02294 0.02294 63 2PX -0.17291 0.17291 0.00000 -0.22374 0.02220 64 2PY 0.00000 0.17291 -0.17291 0.02220 -0.22374 65 2PZ 0.17291 0.00000 -0.17291 -0.02220 0.02220 66 3S 0.00000 0.00000 0.00000 -0.03605 0.03605 67 3PX -0.07806 0.07806 0.00000 -0.09437 0.00128 68 3PY 0.00000 0.07806 -0.07806 0.00128 -0.09437 69 3PZ 0.07806 0.00000 -0.07806 -0.00128 0.00128 70 4XX -0.00100 0.00100 0.00000 0.00371 0.00132 71 4YY 0.00000 -0.00100 0.00100 -0.00132 -0.00371 72 4ZZ 0.00100 0.00000 -0.00100 -0.00132 0.00132 73 4XY -0.00945 0.00000 0.00945 0.00071 -0.00071 74 4XZ 0.00000 -0.00945 0.00945 -0.00071 0.01750 75 4YZ 0.00945 -0.00945 0.00000 0.01750 -0.00071 76 10 H 1S -0.12902 0.12902 0.00000 -0.08629 -0.08419 77 2S -0.09718 0.09718 0.00000 -0.06959 -0.08310 78 3PX 0.00096 -0.00096 0.00000 -0.00215 0.00159 79 3PY 0.00427 -0.00108 -0.00259 0.00305 -0.00108 80 3PZ -0.00108 0.00427 -0.00259 -0.00305 -0.00271 81 11 H 1S 0.00000 -0.12902 0.12902 0.08419 0.08629 82 2S 0.00000 -0.09718 0.09718 0.08310 0.06959 83 3PX -0.00259 -0.00108 0.00427 -0.00108 0.00305 84 3PY 0.00000 -0.00096 0.00096 0.00159 -0.00215 85 3PZ 0.00259 -0.00427 0.00108 0.00271 0.00305 86 12 H 1S 0.12902 0.00000 -0.12902 0.08419 -0.08419 87 2S 0.09718 0.00000 -0.09718 0.08310 -0.08310 88 3PX 0.00108 0.00259 -0.00427 -0.00108 -0.00271 89 3PY -0.00427 0.00259 0.00108 -0.00271 -0.00108 90 3PZ -0.00096 0.00000 0.00096 -0.00159 0.00159 91 13 C 1S 0.00000 0.00000 0.00000 -0.00967 0.00967 92 2S 0.00000 0.00000 0.00000 0.02294 -0.02294 93 2PX -0.17291 -0.17291 0.00000 -0.22374 0.02220 94 2PY 0.00000 -0.17291 -0.17291 0.02220 -0.22374 95 2PZ -0.17291 0.00000 0.17291 0.02220 -0.02220 96 3S 0.00000 0.00000 0.00000 0.03605 -0.03605 97 3PX -0.07806 -0.07806 0.00000 -0.09437 0.00128 98 3PY 0.00000 -0.07806 -0.07806 0.00128 -0.09437 99 3PZ -0.07806 0.00000 0.07806 0.00128 -0.00128 100 4XX 0.00100 0.00100 0.00000 -0.00371 -0.00132 101 4YY 0.00000 -0.00100 -0.00100 0.00132 0.00371 102 4ZZ -0.00100 0.00000 0.00100 0.00132 -0.00132 103 4XY 0.00945 0.00000 -0.00945 -0.00071 0.00071 104 4XZ 0.00000 0.00945 0.00945 -0.00071 0.01750 105 4YZ 0.00945 0.00945 0.00000 0.01750 -0.00071 106 14 H 1S -0.12902 0.00000 0.12902 -0.08419 0.08419 107 2S -0.09718 0.00000 0.09718 -0.08310 0.08310 108 3PX 0.00108 -0.00259 -0.00427 -0.00108 -0.00271 109 3PY -0.00427 -0.00259 0.00108 -0.00271 -0.00108 110 3PZ 0.00096 0.00000 -0.00096 0.00159 -0.00159 111 15 H 1S 0.12902 0.12902 0.00000 0.08629 0.08419 112 2S 0.09718 0.09718 0.00000 0.06959 0.08310 113 3PX 0.00096 0.00096 0.00000 -0.00215 0.00159 114 3PY 0.00427 0.00108 -0.00259 0.00305 -0.00108 115 3PZ 0.00108 0.00427 0.00259 0.00305 0.00271 116 16 H 1S 0.00000 -0.12902 -0.12902 -0.08419 -0.08629 117 2S 0.00000 -0.09718 -0.09718 -0.08310 -0.06959 118 3PX -0.00259 0.00108 0.00427 -0.00108 0.00305 119 3PY 0.00000 0.00096 0.00096 0.00159 -0.00215 120 3PZ -0.00259 -0.00427 -0.00108 -0.00271 -0.00305 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.32673 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.32673 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.17620 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.17620 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.02120 135 4YZ 0.00000 0.00000 0.00000 0.02120 0.00000 21 22 23 24 25 (T2)--O (A1)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.57934 -0.13305 -0.06863 -0.06662 -0.06662 1 1 C 1S -0.00967 -0.03756 0.07782 0.03512 0.03512 2 2S 0.02294 0.06591 -0.10854 -0.06646 -0.06646 3 2PX -0.02220 0.10162 0.07259 0.22628 0.01298 4 2PY -0.02220 0.10162 0.07259 0.01298 0.01298 5 2PZ -0.22374 0.10162 0.07259 0.01298 0.22628 6 3S 0.03605 0.52333 -1.10034 -0.33830 -0.33830 7 3PX -0.00128 0.27887 0.20151 0.56411 -0.00003 8 3PY -0.00128 0.27887 0.20151 -0.00003 -0.00003 9 3PZ -0.09437 0.27887 0.20151 -0.00003 0.56411 10 4XX 0.00132 -0.00531 0.00502 -0.00301 0.00601 11 4YY 0.00132 -0.00531 0.00502 0.00601 0.00601 12 4ZZ -0.00371 -0.00531 0.00502 0.00601 -0.00301 13 4XY 0.01750 0.00798 0.00876 -0.00095 0.01308 14 4XZ 0.00071 0.00798 0.00876 -0.00095 -0.00095 15 4YZ 0.00071 0.00798 0.00876 0.01308 -0.00095 16 2 H 1S -0.08419 -0.01283 0.00756 -0.03091 -0.03091 17 2S -0.08310 -0.35534 0.34972 -0.30169 -0.30169 18 3PX 0.00271 0.00157 0.00339 0.00446 -0.00072 19 3PY -0.00159 0.00923 0.00267 0.00400 0.00400 20 3PZ -0.00108 0.00157 0.00339 -0.00072 0.00446 21 3 H 1S 0.08629 -0.01283 0.00756 -0.03091 0.04566 22 2S 0.06959 -0.35534 0.34972 -0.30169 0.66433 23 3PX -0.00305 0.00157 0.00339 0.00446 0.00389 24 3PY -0.00305 0.00157 0.00339 -0.00072 0.00389 25 3PZ -0.00215 0.00923 0.00267 0.00400 0.00034 26 4 H 1S -0.08419 -0.01283 0.00756 0.04566 -0.03091 27 2S -0.08310 -0.35534 0.34972 0.66433 -0.30169 28 3PX -0.00159 0.00923 0.00267 0.00034 0.00400 29 3PY 0.00271 0.00157 0.00339 0.00389 -0.00072 30 3PZ -0.00108 0.00157 0.00339 0.00389 0.00446 31 5 C 1S -0.00967 -0.03756 0.07782 -0.03512 0.03512 32 2S 0.02294 0.06591 -0.10854 0.06646 -0.06646 33 2PX 0.02220 -0.10162 -0.07259 0.22628 -0.01298 34 2PY 0.02220 -0.10162 -0.07259 0.01298 -0.01298 35 2PZ -0.22374 0.10162 0.07259 -0.01298 0.22628 36 3S 0.03605 0.52333 -1.10034 0.33830 -0.33830 37 3PX 0.00128 -0.27887 -0.20151 0.56411 0.00003 38 3PY 0.00128 -0.27887 -0.20151 -0.00003 0.00003 39 3PZ -0.09437 0.27887 0.20151 0.00003 0.56411 40 4XX 0.00132 -0.00531 0.00502 0.00301 0.00601 41 4YY 0.00132 -0.00531 0.00502 -0.00601 0.00601 42 4ZZ -0.00371 -0.00531 0.00502 -0.00601 -0.00301 43 4XY 0.01750 0.00798 0.00876 0.00095 0.01308 44 4XZ -0.00071 -0.00798 -0.00876 -0.00095 0.00095 45 4YZ -0.00071 -0.00798 -0.00876 0.01308 0.00095 46 6 H 1S -0.08419 -0.01283 0.00756 0.03091 -0.03091 47 2S -0.08310 -0.35534 0.34972 0.30169 -0.30169 48 3PX -0.00271 -0.00157 -0.00339 0.00446 0.00072 49 3PY 0.00159 -0.00923 -0.00267 0.00400 -0.00400 50 3PZ -0.00108 0.00157 0.00339 0.00072 0.00446 51 7 H 1S 0.08629 -0.01283 0.00756 0.03091 0.04566 52 2S 0.06959 -0.35534 0.34972 0.30169 0.66433 53 3PX 0.00305 -0.00157 -0.00339 0.00446 -0.00389 54 3PY 0.00305 -0.00157 -0.00339 -0.00072 -0.00389 55 3PZ -0.00215 0.00923 0.00267 -0.00400 0.00034 56 8 H 1S -0.08419 -0.01283 0.00756 -0.04566 -0.03091 57 2S -0.08310 -0.35534 0.34972 -0.66433 -0.30169 58 3PX 0.00159 -0.00923 -0.00267 0.00034 -0.00400 59 3PY -0.00271 -0.00157 -0.00339 0.00389 0.00072 60 3PZ -0.00108 0.00157 0.00339 -0.00389 0.00446 61 9 C 1S 0.00967 -0.03756 0.07782 -0.03512 -0.03512 62 2S -0.02294 0.06591 -0.10854 0.06646 0.06646 63 2PX -0.02220 -0.10162 -0.07259 0.22628 0.01298 64 2PY 0.02220 0.10162 0.07259 -0.01298 -0.01298 65 2PZ -0.22374 -0.10162 -0.07259 0.01298 0.22628 66 3S -0.03605 0.52333 -1.10034 0.33830 0.33830 67 3PX -0.00128 -0.27887 -0.20151 0.56411 -0.00003 68 3PY 0.00128 0.27887 0.20151 0.00003 0.00003 69 3PZ -0.09437 -0.27887 -0.20151 -0.00003 0.56411 70 4XX -0.00132 -0.00531 0.00502 0.00301 -0.00601 71 4YY -0.00132 -0.00531 0.00502 -0.00601 -0.00601 72 4ZZ 0.00371 -0.00531 0.00502 -0.00601 0.00301 73 4XY 0.01750 -0.00798 -0.00876 -0.00095 0.01308 74 4XZ -0.00071 0.00798 0.00876 0.00095 0.00095 75 4YZ 0.00071 -0.00798 -0.00876 0.01308 -0.00095 76 10 H 1S 0.08419 -0.01283 0.00756 -0.04566 0.03091 77 2S 0.08310 -0.35534 0.34972 -0.66433 0.30169 78 3PX -0.00159 -0.00923 -0.00267 0.00034 0.00400 79 3PY -0.00271 0.00157 0.00339 -0.00389 0.00072 80 3PZ -0.00108 -0.00157 -0.00339 0.00389 0.00446 81 11 H 1S 0.08419 -0.01283 0.00756 0.03091 0.03091 82 2S 0.08310 -0.35534 0.34972 0.30169 0.30169 83 3PX 0.00271 -0.00157 -0.00339 0.00446 -0.00072 84 3PY 0.00159 0.00923 0.00267 -0.00400 -0.00400 85 3PZ -0.00108 -0.00157 -0.00339 -0.00072 0.00446 86 12 H 1S -0.08629 -0.01283 0.00756 0.03091 -0.04566 87 2S -0.06959 -0.35534 0.34972 0.30169 -0.66433 88 3PX -0.00305 -0.00157 -0.00339 0.00446 0.00389 89 3PY 0.00305 0.00157 0.00339 0.00072 -0.00389 90 3PZ -0.00215 -0.00923 -0.00267 0.00400 0.00034 91 13 C 1S 0.00967 -0.03756 0.07782 0.03512 -0.03512 92 2S -0.02294 0.06591 -0.10854 -0.06646 0.06646 93 2PX 0.02220 0.10162 0.07259 0.22628 -0.01298 94 2PY -0.02220 -0.10162 -0.07259 -0.01298 0.01298 95 2PZ -0.22374 -0.10162 -0.07259 -0.01298 0.22628 96 3S -0.03605 0.52333 -1.10034 -0.33830 0.33830 97 3PX 0.00128 0.27887 0.20151 0.56411 0.00003 98 3PY -0.00128 -0.27887 -0.20151 0.00003 -0.00003 99 3PZ -0.09437 -0.27887 -0.20151 0.00003 0.56411 100 4XX -0.00132 -0.00531 0.00502 -0.00301 -0.00601 101 4YY -0.00132 -0.00531 0.00502 0.00601 -0.00601 102 4ZZ 0.00371 -0.00531 0.00502 0.00601 0.00301 103 4XY 0.01750 -0.00798 -0.00876 0.00095 0.01308 104 4XZ 0.00071 -0.00798 -0.00876 0.00095 -0.00095 105 4YZ -0.00071 0.00798 0.00876 0.01308 0.00095 106 14 H 1S -0.08629 -0.01283 0.00756 -0.03091 -0.04566 107 2S -0.06959 -0.35534 0.34972 -0.30169 -0.66433 108 3PX 0.00305 0.00157 0.00339 0.00446 -0.00389 109 3PY -0.00305 -0.00157 -0.00339 0.00072 0.00389 110 3PZ -0.00215 -0.00923 -0.00267 -0.00400 0.00034 111 15 H 1S 0.08419 -0.01283 0.00756 0.04566 0.03091 112 2S 0.08310 -0.35534 0.34972 0.66433 0.30169 113 3PX 0.00159 0.00923 0.00267 0.00034 -0.00400 114 3PY 0.00271 -0.00157 -0.00339 -0.00389 -0.00072 115 3PZ -0.00108 -0.00157 -0.00339 -0.00389 0.00446 116 16 H 1S 0.08419 -0.01283 0.00756 -0.03091 0.03091 117 2S 0.08310 -0.35534 0.34972 -0.30169 0.30169 118 3PX -0.00271 0.00157 0.00339 0.00446 0.00072 119 3PY -0.00159 -0.00923 -0.00267 -0.00400 0.00400 120 3PZ -0.00108 -0.00157 -0.00339 0.00072 0.00446 121 17 N 1S 0.00000 -0.08545 -0.14350 0.00000 0.00000 122 2S 0.00000 0.15006 0.23246 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.22563 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.32673 0.00000 0.00000 0.00000 0.22563 126 3S 0.00000 1.13224 1.99350 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39882 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.17620 0.00000 0.00000 0.00000 0.39882 130 4XX 0.00000 -0.01317 -0.02845 0.00000 0.00000 131 4YY 0.00000 -0.01317 -0.02845 0.00000 0.00000 132 4ZZ 0.00000 -0.01317 -0.02845 0.00000 0.00000 133 4XY 0.02120 0.00000 0.00000 0.00000 -0.03170 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.03170 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- -0.06662 -0.02632 -0.02632 -0.02632 -0.01162 1 1 C 1S 0.03512 -0.07441 -0.07441 -0.07441 0.00000 2 2S -0.06646 0.10048 0.10048 0.10048 0.00000 3 2PX 0.01298 0.08287 -0.06456 -0.06456 -0.08710 4 2PY 0.22628 -0.06456 -0.06456 0.08287 0.13587 5 2PZ 0.01298 -0.06456 0.08287 -0.06456 -0.04877 6 3S -0.33830 1.24183 1.24183 1.24183 0.00000 7 3PX -0.00003 0.14807 -0.24092 -0.24092 -0.32152 8 3PY 0.56411 -0.24092 -0.24092 0.14807 0.50152 9 3PZ -0.00003 -0.24092 0.14807 -0.24092 -0.18001 10 4XX 0.00601 0.00694 -0.01085 -0.01085 0.00408 11 4YY -0.00301 -0.01085 -0.01085 0.00694 -0.00637 12 4ZZ 0.00601 -0.01085 0.00694 -0.01085 0.00229 13 4XY -0.00095 -0.00219 -0.00688 -0.00219 -0.00878 14 4XZ 0.01308 -0.00219 -0.00219 -0.00688 0.02446 15 4YZ -0.00095 -0.00688 -0.00219 -0.00219 -0.01568 16 2 H 1S 0.04566 0.00105 0.00105 -0.03711 0.11528 17 2S 0.66433 -0.60455 -0.60455 -0.11302 0.84103 18 3PX 0.00389 0.00047 -0.00400 -0.00434 0.00395 19 3PY 0.00034 0.00336 0.00336 -0.00702 0.00185 20 3PZ 0.00389 -0.00400 0.00047 -0.00434 0.00539 21 3 H 1S -0.03091 0.00105 -0.03711 0.00105 -0.04138 22 2S -0.30169 -0.60455 -0.11302 -0.60455 -0.30186 23 3PX -0.00072 0.00047 -0.00434 -0.00400 -0.00587 24 3PY 0.00446 -0.00400 -0.00434 0.00047 0.00251 25 3PZ 0.00400 0.00336 -0.00702 0.00336 -0.00066 26 4 H 1S -0.03091 -0.03711 0.00105 0.00105 -0.07391 27 2S -0.30169 -0.11302 -0.60455 -0.60455 -0.53917 28 3PX 0.00400 -0.00702 0.00336 0.00336 -0.00119 29 3PY 0.00446 -0.00434 -0.00400 0.00047 0.00048 30 3PZ -0.00072 -0.00434 0.00047 -0.00400 -0.00646 31 5 C 1S -0.03512 0.07441 -0.07441 0.07441 0.00000 32 2S 0.06646 -0.10048 0.10048 -0.10048 0.00000 33 2PX 0.01298 0.08287 0.06456 -0.06456 0.08710 34 2PY 0.22628 -0.06456 0.06456 0.08287 -0.13587 35 2PZ -0.01298 0.06456 0.08287 0.06456 -0.04877 36 3S 0.33830 -1.24183 1.24183 -1.24183 0.00000 37 3PX -0.00003 0.14807 0.24092 -0.24092 0.32152 38 3PY 0.56411 -0.24092 0.24092 0.14807 -0.50152 39 3PZ 0.00003 0.24092 0.14807 0.24092 -0.18001 40 4XX -0.00601 -0.00694 -0.01085 0.01085 0.00408 41 4YY 0.00301 0.01085 -0.01085 -0.00694 -0.00637 42 4ZZ -0.00601 0.01085 0.00694 0.01085 0.00229 43 4XY 0.00095 0.00219 -0.00688 0.00219 -0.00878 44 4XZ 0.01308 -0.00219 0.00219 -0.00688 -0.02446 45 4YZ -0.00095 -0.00688 0.00219 -0.00219 0.01568 46 6 H 1S -0.04566 -0.00105 0.00105 0.03711 0.11528 47 2S -0.66433 0.60455 -0.60455 0.11302 0.84103 48 3PX 0.00389 0.00047 0.00400 -0.00434 -0.00395 49 3PY 0.00034 0.00336 -0.00336 -0.00702 -0.00185 50 3PZ -0.00389 0.00400 0.00047 0.00434 0.00539 51 7 H 1S 0.03091 -0.00105 -0.03711 -0.00105 -0.04138 52 2S 0.30169 0.60455 -0.11302 0.60455 -0.30186 53 3PX -0.00072 0.00047 0.00434 -0.00400 0.00587 54 3PY 0.00446 -0.00400 0.00434 0.00047 -0.00251 55 3PZ -0.00400 -0.00336 -0.00702 -0.00336 -0.00066 56 8 H 1S 0.03091 0.03711 0.00105 -0.00105 -0.07391 57 2S 0.30169 0.11302 -0.60455 0.60455 -0.53917 58 3PX 0.00400 -0.00702 -0.00336 0.00336 0.00119 59 3PY 0.00446 -0.00434 0.00400 0.00047 -0.00048 60 3PZ 0.00072 0.00434 0.00047 0.00400 -0.00646 61 9 C 1S 0.03512 0.07441 0.07441 -0.07441 0.00000 62 2S -0.06646 -0.10048 -0.10048 0.10048 0.00000 63 2PX -0.01298 0.08287 -0.06456 0.06456 0.08710 64 2PY 0.22628 0.06456 0.06456 0.08287 0.13587 65 2PZ -0.01298 -0.06456 0.08287 0.06456 0.04877 66 3S -0.33830 -1.24183 -1.24183 1.24183 0.00000 67 3PX 0.00003 0.14807 -0.24092 0.24092 0.32152 68 3PY 0.56411 0.24092 0.24092 0.14807 0.50152 69 3PZ 0.00003 -0.24092 0.14807 0.24092 0.18001 70 4XX 0.00601 -0.00694 0.01085 -0.01085 0.00408 71 4YY -0.00301 0.01085 0.01085 0.00694 -0.00637 72 4ZZ 0.00601 0.01085 -0.00694 -0.01085 0.00229 73 4XY 0.00095 -0.00219 -0.00688 0.00219 0.00878 74 4XZ 0.01308 0.00219 0.00219 -0.00688 0.02446 75 4YZ 0.00095 -0.00688 -0.00219 0.00219 0.01568 76 10 H 1S -0.03091 0.03711 -0.00105 0.00105 -0.07391 77 2S -0.30169 0.11302 0.60455 -0.60455 -0.53917 78 3PX -0.00400 -0.00702 0.00336 -0.00336 0.00119 79 3PY 0.00446 0.00434 0.00400 0.00047 0.00048 80 3PZ 0.00072 -0.00434 0.00047 0.00400 0.00646 81 11 H 1S 0.04566 -0.00105 -0.00105 -0.03711 0.11528 82 2S 0.66433 0.60455 0.60455 -0.11302 0.84103 83 3PX -0.00389 0.00047 -0.00400 0.00434 -0.00395 84 3PY 0.00034 -0.00336 -0.00336 -0.00702 0.00185 85 3PZ -0.00389 -0.00400 0.00047 0.00434 -0.00539 86 12 H 1S -0.03091 -0.00105 0.03711 0.00105 -0.04138 87 2S -0.30169 0.60455 0.11302 -0.60455 -0.30186 88 3PX 0.00072 0.00047 -0.00434 0.00400 0.00587 89 3PY 0.00446 0.00400 0.00434 0.00047 0.00251 90 3PZ -0.00400 0.00336 -0.00702 -0.00336 0.00066 91 13 C 1S -0.03512 -0.07441 0.07441 0.07441 0.00000 92 2S 0.06646 0.10048 -0.10048 -0.10048 0.00000 93 2PX -0.01298 0.08287 0.06456 0.06456 -0.08710 94 2PY 0.22628 0.06456 -0.06456 0.08287 -0.13587 95 2PZ 0.01298 0.06456 0.08287 -0.06456 0.04877 96 3S 0.33830 1.24183 -1.24183 -1.24183 0.00000 97 3PX 0.00003 0.14807 0.24092 0.24092 -0.32152 98 3PY 0.56411 0.24092 -0.24092 0.14807 -0.50152 99 3PZ -0.00003 0.24092 0.14807 -0.24092 0.18001 100 4XX -0.00601 0.00694 0.01085 0.01085 0.00408 101 4YY 0.00301 -0.01085 0.01085 -0.00694 -0.00637 102 4ZZ -0.00601 -0.01085 -0.00694 0.01085 0.00229 103 4XY -0.00095 0.00219 -0.00688 -0.00219 0.00878 104 4XZ 0.01308 0.00219 -0.00219 -0.00688 -0.02446 105 4YZ 0.00095 -0.00688 0.00219 0.00219 -0.01568 106 14 H 1S 0.03091 0.00105 0.03711 -0.00105 -0.04138 107 2S 0.30169 -0.60455 0.11302 0.60455 -0.30186 108 3PX 0.00072 0.00047 0.00434 0.00400 -0.00587 109 3PY 0.00446 0.00400 -0.00434 0.00047 -0.00251 110 3PZ 0.00400 -0.00336 -0.00702 0.00336 0.00066 111 15 H 1S 0.03091 -0.03711 -0.00105 -0.00105 -0.07391 112 2S 0.30169 -0.11302 0.60455 0.60455 -0.53917 113 3PX -0.00400 -0.00702 -0.00336 -0.00336 -0.00119 114 3PY 0.00446 0.00434 -0.00400 0.00047 -0.00048 115 3PZ -0.00072 0.00434 0.00047 -0.00400 0.00646 116 16 H 1S -0.04566 0.00105 -0.00105 0.03711 0.11528 117 2S -0.66433 -0.60455 0.60455 0.11302 0.84103 118 3PX -0.00389 0.00047 0.00400 0.00434 0.00395 119 3PY 0.00034 -0.00336 0.00336 -0.00702 -0.00185 120 3PZ 0.00389 0.00400 0.00047 -0.00434 -0.00539 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.30998 0.00000 0.00000 0.00000 124 2PY 0.22563 0.00000 0.00000 -0.30998 0.00000 125 2PZ 0.00000 0.00000 -0.30998 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.90182 0.00000 0.00000 0.00000 128 3PY 0.39882 0.00000 0.00000 -0.90182 0.00000 129 3PZ 0.00000 0.00000 -0.90182 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.02895 131 4YY 0.00000 0.00000 0.00000 0.00000 0.04515 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01621 133 4XY 0.00000 0.00000 0.01643 0.00000 0.00000 134 4XZ -0.03170 0.00000 0.00000 0.01643 0.00000 135 4YZ 0.00000 0.01643 0.00000 0.00000 0.00000 31 32 33 34 35 (E)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- -0.01162 -0.00426 -0.00426 -0.00426 0.03888 1 1 C 1S 0.00000 -0.02416 -0.02416 -0.02416 0.00000 2 2S 0.00000 0.05125 0.05125 0.05125 0.00000 3 2PX -0.10660 0.08598 0.12750 0.12750 0.00000 4 2PY -0.02213 0.12750 0.12750 0.08598 0.17776 5 2PZ 0.12873 0.12750 0.08598 0.12750 -0.17776 6 3S 0.00000 0.35175 0.35175 0.35175 0.00000 7 3PX -0.39348 0.04001 0.51404 0.51404 0.00000 8 3PY -0.08170 0.51404 0.51404 0.04001 0.51882 9 3PZ 0.47518 0.51404 0.04001 0.51404 -0.51882 10 4XX 0.00500 -0.01426 0.00014 0.00014 0.00000 11 4YY 0.00104 0.00014 0.00014 -0.01426 0.00110 12 4ZZ -0.00603 0.00014 -0.01426 0.00014 -0.00110 13 4XY 0.02317 0.01138 -0.00142 0.01138 -0.00672 14 4XZ -0.00398 0.01138 0.01138 -0.00142 0.00672 15 4YZ -0.01919 -0.00142 0.01138 0.01138 0.00000 16 2 H 1S -0.01878 -0.00578 -0.00578 -0.07200 0.05278 17 2S -0.13701 -0.21423 -0.21423 -0.77730 0.83745 18 3PX -0.00518 -0.00505 0.00533 0.00156 0.00400 19 3PY -0.00030 0.00614 0.00614 0.00778 -0.00086 20 3PZ 0.00366 0.00533 -0.00505 0.00156 0.00261 21 3 H 1S 0.10923 -0.00578 -0.07200 -0.00578 -0.05278 22 2S 0.79686 -0.21423 -0.77730 -0.21423 -0.83745 23 3PX 0.00284 -0.00505 0.00156 0.00533 -0.00400 24 3PY 0.00601 0.00533 0.00156 -0.00505 -0.00261 25 3PZ 0.00175 0.00614 0.00778 0.00614 0.00086 26 4 H 1S -0.09045 -0.07200 -0.00578 -0.00578 0.00000 27 2S -0.65985 -0.77730 -0.21423 -0.21423 0.00000 28 3PX -0.00145 0.00778 0.00614 0.00614 0.00000 29 3PY -0.00650 0.00156 0.00533 -0.00505 0.00636 30 3PZ -0.00083 0.00156 -0.00505 0.00533 -0.00636 31 5 C 1S 0.00000 0.02416 -0.02416 0.02416 0.00000 32 2S 0.00000 -0.05125 0.05125 -0.05125 0.00000 33 2PX 0.10660 0.08598 -0.12750 0.12750 0.00000 34 2PY 0.02213 0.12750 -0.12750 0.08598 0.17776 35 2PZ 0.12873 -0.12750 0.08598 -0.12750 0.17776 36 3S 0.00000 -0.35175 0.35175 -0.35175 0.00000 37 3PX 0.39348 0.04001 -0.51404 0.51404 0.00000 38 3PY 0.08170 0.51404 -0.51404 0.04001 0.51882 39 3PZ 0.47518 -0.51404 0.04001 -0.51404 0.51882 40 4XX 0.00500 0.01426 0.00014 -0.00014 0.00000 41 4YY 0.00104 -0.00014 0.00014 0.01426 -0.00110 42 4ZZ -0.00603 -0.00014 -0.01426 -0.00014 0.00110 43 4XY 0.02317 -0.01138 -0.00142 -0.01138 0.00672 44 4XZ 0.00398 0.01138 -0.01138 -0.00142 0.00672 45 4YZ 0.01919 -0.00142 -0.01138 0.01138 0.00000 46 6 H 1S -0.01878 0.00578 -0.00578 0.07200 -0.05278 47 2S -0.13701 0.21423 -0.21423 0.77730 -0.83745 48 3PX 0.00518 -0.00505 -0.00533 0.00156 0.00400 49 3PY 0.00030 0.00614 -0.00614 0.00778 -0.00086 50 3PZ 0.00366 -0.00533 -0.00505 -0.00156 -0.00261 51 7 H 1S 0.10923 0.00578 -0.07200 0.00578 0.05278 52 2S 0.79686 0.21423 -0.77730 0.21423 0.83745 53 3PX -0.00284 -0.00505 -0.00156 0.00533 -0.00400 54 3PY -0.00601 0.00533 -0.00156 -0.00505 -0.00261 55 3PZ 0.00175 -0.00614 0.00778 -0.00614 -0.00086 56 8 H 1S -0.09045 0.07200 -0.00578 0.00578 0.00000 57 2S -0.65985 0.77730 -0.21423 0.21423 0.00000 58 3PX 0.00145 0.00778 -0.00614 0.00614 0.00000 59 3PY 0.00650 0.00156 -0.00533 -0.00505 0.00636 60 3PZ -0.00083 -0.00156 -0.00505 -0.00533 0.00636 61 9 C 1S 0.00000 0.02416 0.02416 -0.02416 0.00000 62 2S 0.00000 -0.05125 -0.05125 0.05125 0.00000 63 2PX 0.10660 0.08598 0.12750 -0.12750 0.00000 64 2PY -0.02213 -0.12750 -0.12750 0.08598 -0.17776 65 2PZ -0.12873 0.12750 0.08598 -0.12750 -0.17776 66 3S 0.00000 -0.35175 -0.35175 0.35175 0.00000 67 3PX 0.39348 0.04001 0.51404 -0.51404 0.00000 68 3PY -0.08170 -0.51404 -0.51404 0.04001 -0.51882 69 3PZ -0.47518 0.51404 0.04001 -0.51404 -0.51882 70 4XX 0.00500 0.01426 -0.00014 0.00014 0.00000 71 4YY 0.00104 -0.00014 -0.00014 -0.01426 -0.00110 72 4ZZ -0.00603 -0.00014 0.01426 0.00014 0.00110 73 4XY -0.02317 0.01138 -0.00142 -0.01138 -0.00672 74 4XZ -0.00398 -0.01138 -0.01138 -0.00142 -0.00672 75 4YZ 0.01919 -0.00142 0.01138 -0.01138 0.00000 76 10 H 1S -0.09045 0.07200 0.00578 -0.00578 0.00000 77 2S -0.65985 0.77730 0.21423 -0.21423 0.00000 78 3PX 0.00145 0.00778 0.00614 -0.00614 0.00000 79 3PY -0.00650 -0.00156 -0.00533 -0.00505 -0.00636 80 3PZ 0.00083 0.00156 -0.00505 -0.00533 -0.00636 81 11 H 1S -0.01878 0.00578 0.00578 -0.07200 -0.05278 82 2S -0.13701 0.21423 0.21423 -0.77730 -0.83745 83 3PX 0.00518 -0.00505 0.00533 -0.00156 0.00400 84 3PY -0.00030 -0.00614 -0.00614 0.00778 0.00086 85 3PZ -0.00366 0.00533 -0.00505 -0.00156 0.00261 86 12 H 1S 0.10923 0.00578 0.07200 -0.00578 0.05278 87 2S 0.79686 0.21423 0.77730 -0.21423 0.83745 88 3PX -0.00284 -0.00505 0.00156 -0.00533 -0.00400 89 3PY 0.00601 -0.00533 -0.00156 -0.00505 0.00261 90 3PZ -0.00175 0.00614 0.00778 -0.00614 0.00086 91 13 C 1S 0.00000 -0.02416 0.02416 0.02416 0.00000 92 2S 0.00000 0.05125 -0.05125 -0.05125 0.00000 93 2PX -0.10660 0.08598 -0.12750 -0.12750 0.00000 94 2PY 0.02213 -0.12750 0.12750 0.08598 -0.17776 95 2PZ -0.12873 -0.12750 0.08598 0.12750 0.17776 96 3S 0.00000 0.35175 -0.35175 -0.35175 0.00000 97 3PX -0.39348 0.04001 -0.51404 -0.51404 0.00000 98 3PY 0.08170 -0.51404 0.51404 0.04001 -0.51882 99 3PZ -0.47518 -0.51404 0.04001 0.51404 0.51882 100 4XX 0.00500 -0.01426 -0.00014 -0.00014 0.00000 101 4YY 0.00104 0.00014 -0.00014 0.01426 0.00110 102 4ZZ -0.00603 0.00014 0.01426 -0.00014 -0.00110 103 4XY -0.02317 -0.01138 -0.00142 0.01138 0.00672 104 4XZ 0.00398 -0.01138 0.01138 -0.00142 -0.00672 105 4YZ -0.01919 -0.00142 -0.01138 -0.01138 0.00000 106 14 H 1S 0.10923 -0.00578 0.07200 0.00578 -0.05278 107 2S 0.79686 -0.21423 0.77730 0.21423 -0.83745 108 3PX 0.00284 -0.00505 -0.00156 -0.00533 -0.00400 109 3PY -0.00601 -0.00533 0.00156 -0.00505 0.00261 110 3PZ -0.00175 -0.00614 0.00778 0.00614 -0.00086 111 15 H 1S -0.09045 -0.07200 0.00578 0.00578 0.00000 112 2S -0.65985 -0.77730 0.21423 0.21423 0.00000 113 3PX -0.00145 0.00778 -0.00614 -0.00614 0.00000 114 3PY 0.00650 -0.00156 0.00533 -0.00505 -0.00636 115 3PZ 0.00083 -0.00156 -0.00505 0.00533 0.00636 116 16 H 1S -0.01878 -0.00578 0.00578 0.07200 0.05278 117 2S -0.13701 -0.21423 0.21423 0.77730 0.83745 118 3PX -0.00518 -0.00505 -0.00533 -0.00156 0.00400 119 3PY 0.00030 -0.00614 0.00614 0.00778 0.00086 120 3PZ -0.00366 -0.00533 -0.00505 0.00156 -0.00261 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.29574 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.29574 0.00000 125 2PZ 0.00000 0.00000 0.29574 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.93195 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.93195 0.00000 129 3PZ 0.00000 0.00000 0.93195 0.00000 0.00000 130 4XX -0.03542 0.00000 0.00000 0.00000 0.00000 131 4YY -0.00736 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.04278 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.00862 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00862 0.00000 135 4YZ 0.00000 -0.00862 0.00000 0.00000 0.00000 36 37 38 39 40 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03888 0.03888 0.29160 0.29160 0.29160 1 1 C 1S 0.00000 0.00000 0.00228 0.00228 0.00228 2 2S 0.00000 0.00000 0.15446 0.15446 0.15446 3 2PX -0.17776 -0.17776 -0.28447 -0.04929 -0.28447 4 2PY 0.17776 0.00000 -0.28447 -0.28447 -0.04929 5 2PZ 0.00000 0.17776 -0.04929 -0.28447 -0.28447 6 3S 0.00000 0.00000 -0.60070 -0.60070 -0.60070 7 3PX -0.51882 -0.51882 0.51476 0.11439 0.51476 8 3PY 0.51882 0.00000 0.51476 0.51476 0.11439 9 3PZ 0.00000 0.51882 0.11439 0.51476 0.51476 10 4XX -0.00110 -0.00110 -0.00665 0.02938 -0.00665 11 4YY 0.00110 0.00000 -0.00665 -0.00665 0.02938 12 4ZZ 0.00000 0.00110 0.02938 -0.00665 -0.00665 13 4XY 0.00000 0.00672 -0.04253 0.01826 0.01826 14 4XZ 0.00672 0.00000 0.01826 0.01826 -0.04253 15 4YZ -0.00672 -0.00672 0.01826 -0.04253 0.01826 16 2 H 1S 0.05278 0.00000 0.06771 0.06771 -0.20769 17 2S 0.83745 0.00000 0.05431 0.05431 0.08710 18 3PX 0.00261 -0.00636 0.00787 -0.00411 -0.00070 19 3PY -0.00086 0.00000 0.00134 0.00134 -0.01601 20 3PZ 0.00400 0.00636 -0.00411 0.00787 -0.00070 21 3 H 1S 0.00000 0.05278 -0.20769 0.06771 0.06771 22 2S 0.00000 0.83745 0.08710 0.05431 0.05431 23 3PX -0.00636 0.00261 -0.00070 -0.00411 0.00787 24 3PY 0.00636 0.00400 -0.00070 0.00787 -0.00411 25 3PZ 0.00000 -0.00086 -0.01601 0.00134 0.00134 26 4 H 1S -0.05278 -0.05278 0.06771 -0.20769 0.06771 27 2S -0.83745 -0.83745 0.05431 0.08710 0.05431 28 3PX 0.00086 0.00086 0.00134 -0.01601 0.00134 29 3PY -0.00261 -0.00400 0.00787 -0.00070 -0.00411 30 3PZ -0.00400 -0.00261 -0.00411 -0.00070 0.00787 31 5 C 1S 0.00000 0.00000 0.00228 -0.00228 -0.00228 32 2S 0.00000 0.00000 0.15446 -0.15446 -0.15446 33 2PX 0.17776 -0.17776 0.28447 -0.04929 -0.28447 34 2PY -0.17776 0.00000 0.28447 -0.28447 -0.04929 35 2PZ 0.00000 -0.17776 -0.04929 0.28447 0.28447 36 3S 0.00000 0.00000 -0.60070 0.60070 0.60070 37 3PX 0.51882 -0.51882 -0.51476 0.11439 0.51476 38 3PY -0.51882 0.00000 -0.51476 0.51476 0.11439 39 3PZ 0.00000 -0.51882 0.11439 -0.51476 -0.51476 40 4XX -0.00110 0.00110 -0.00665 -0.02938 0.00665 41 4YY 0.00110 0.00000 -0.00665 0.00665 -0.02938 42 4ZZ 0.00000 -0.00110 0.02938 0.00665 0.00665 43 4XY 0.00000 -0.00672 -0.04253 -0.01826 -0.01826 44 4XZ -0.00672 0.00000 -0.01826 0.01826 -0.04253 45 4YZ 0.00672 -0.00672 -0.01826 -0.04253 0.01826 46 6 H 1S 0.05278 0.00000 0.06771 -0.06771 0.20769 47 2S 0.83745 0.00000 0.05431 -0.05431 -0.08710 48 3PX -0.00261 -0.00636 -0.00787 -0.00411 -0.00070 49 3PY 0.00086 0.00000 -0.00134 0.00134 -0.01601 50 3PZ 0.00400 -0.00636 -0.00411 -0.00787 0.00070 51 7 H 1S 0.00000 -0.05278 -0.20769 -0.06771 -0.06771 52 2S 0.00000 -0.83745 0.08710 -0.05431 -0.05431 53 3PX 0.00636 0.00261 0.00070 -0.00411 0.00787 54 3PY -0.00636 0.00400 0.00070 0.00787 -0.00411 55 3PZ 0.00000 0.00086 -0.01601 -0.00134 -0.00134 56 8 H 1S -0.05278 0.05278 0.06771 0.20769 -0.06771 57 2S -0.83745 0.83745 0.05431 -0.08710 -0.05431 58 3PX -0.00086 0.00086 -0.00134 -0.01601 0.00134 59 3PY 0.00261 -0.00400 -0.00787 -0.00070 -0.00411 60 3PZ -0.00400 0.00261 -0.00411 0.00070 -0.00787 61 9 C 1S 0.00000 0.00000 -0.00228 -0.00228 0.00228 62 2S 0.00000 0.00000 -0.15446 -0.15446 0.15446 63 2PX -0.17776 0.17776 -0.28447 -0.04929 0.28447 64 2PY -0.17776 0.00000 0.28447 0.28447 -0.04929 65 2PZ 0.00000 -0.17776 -0.04929 -0.28447 0.28447 66 3S 0.00000 0.00000 0.60070 0.60070 -0.60070 67 3PX -0.51882 0.51882 0.51476 0.11439 -0.51476 68 3PY -0.51882 0.00000 -0.51476 -0.51476 0.11439 69 3PZ 0.00000 -0.51882 0.11439 0.51476 -0.51476 70 4XX 0.00110 -0.00110 0.00665 -0.02938 -0.00665 71 4YY -0.00110 0.00000 0.00665 0.00665 0.02938 72 4ZZ 0.00000 0.00110 -0.02938 0.00665 -0.00665 73 4XY 0.00000 -0.00672 -0.04253 0.01826 -0.01826 74 4XZ -0.00672 0.00000 -0.01826 -0.01826 -0.04253 75 4YZ -0.00672 0.00672 0.01826 -0.04253 -0.01826 76 10 H 1S 0.05278 -0.05278 -0.06771 0.20769 0.06771 77 2S 0.83745 -0.83745 -0.05431 -0.08710 0.05431 78 3PX 0.00086 -0.00086 0.00134 -0.01601 -0.00134 79 3PY 0.00261 -0.00400 -0.00787 0.00070 -0.00411 80 3PZ -0.00400 0.00261 -0.00411 -0.00070 -0.00787 81 11 H 1S -0.05278 0.00000 -0.06771 -0.06771 -0.20769 82 2S -0.83745 0.00000 -0.05431 -0.05431 0.08710 83 3PX 0.00261 0.00636 0.00787 -0.00411 0.00070 84 3PY 0.00086 0.00000 -0.00134 -0.00134 -0.01601 85 3PZ 0.00400 -0.00636 -0.00411 0.00787 0.00070 86 12 H 1S 0.00000 0.05278 0.20769 -0.06771 0.06771 87 2S 0.00000 0.83745 -0.08710 -0.05431 0.05431 88 3PX -0.00636 -0.00261 -0.00070 -0.00411 -0.00787 89 3PY -0.00636 0.00400 0.00070 -0.00787 -0.00411 90 3PZ 0.00000 0.00086 -0.01601 0.00134 -0.00134 91 13 C 1S 0.00000 0.00000 -0.00228 0.00228 -0.00228 92 2S 0.00000 0.00000 -0.15446 0.15446 -0.15446 93 2PX 0.17776 0.17776 0.28447 -0.04929 0.28447 94 2PY 0.17776 0.00000 -0.28447 0.28447 -0.04929 95 2PZ 0.00000 0.17776 -0.04929 0.28447 -0.28447 96 3S 0.00000 0.00000 0.60070 -0.60070 0.60070 97 3PX 0.51882 0.51882 -0.51476 0.11439 -0.51476 98 3PY 0.51882 0.00000 0.51476 -0.51476 0.11439 99 3PZ 0.00000 0.51882 0.11439 -0.51476 0.51476 100 4XX 0.00110 0.00110 0.00665 0.02938 0.00665 101 4YY -0.00110 0.00000 0.00665 -0.00665 -0.02938 102 4ZZ 0.00000 -0.00110 -0.02938 -0.00665 0.00665 103 4XY 0.00000 0.00672 -0.04253 -0.01826 0.01826 104 4XZ 0.00672 0.00000 0.01826 -0.01826 -0.04253 105 4YZ 0.00672 0.00672 -0.01826 -0.04253 -0.01826 106 14 H 1S 0.00000 -0.05278 0.20769 0.06771 -0.06771 107 2S 0.00000 -0.83745 -0.08710 0.05431 -0.05431 108 3PX 0.00636 -0.00261 0.00070 -0.00411 -0.00787 109 3PY 0.00636 0.00400 -0.00070 -0.00787 -0.00411 110 3PZ 0.00000 -0.00086 -0.01601 -0.00134 0.00134 111 15 H 1S 0.05278 0.05278 -0.06771 -0.20769 -0.06771 112 2S 0.83745 0.83745 -0.05431 0.08710 -0.05431 113 3PX -0.00086 -0.00086 -0.00134 -0.01601 -0.00134 114 3PY -0.00261 -0.00400 0.00787 0.00070 -0.00411 115 3PZ -0.00400 -0.00261 -0.00411 0.00070 0.00787 116 16 H 1S -0.05278 0.00000 -0.06771 0.06771 0.20769 117 2S -0.83745 0.00000 -0.05431 0.05431 -0.08710 118 3PX -0.00261 0.00636 -0.00787 -0.00411 0.00070 119 3PY -0.00086 0.00000 0.00134 -0.00134 -0.01601 120 3PZ 0.00400 0.00636 -0.00411 -0.00787 -0.00070 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.17089 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.17089 125 2PZ 0.00000 0.00000 -0.17089 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.83717 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.83717 129 3PZ 0.00000 0.00000 0.83717 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.12498 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.12498 135 4YZ 0.00000 0.00000 0.00000 0.12498 0.00000 41 42 43 44 45 (E)--V (E)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.29675 0.29675 0.37127 0.44842 0.44842 1 1 C 1S 0.00000 0.00000 -0.02624 -0.01495 -0.01495 2 2S 0.00000 0.00000 0.15344 0.02056 0.02056 3 2PX 0.09451 -0.29083 -0.28642 -0.39661 0.00831 4 2PY 0.20461 0.22726 -0.28642 0.00831 -0.39661 5 2PZ -0.29912 0.06357 -0.28642 0.00831 0.00831 6 3S 0.00000 0.00000 -0.27187 0.43446 0.43446 7 3PX -0.13052 0.40165 0.42120 1.09854 -0.02912 8 3PY -0.28258 -0.31386 0.42120 -0.02912 1.09854 9 3PZ 0.41310 -0.08779 0.42120 -0.02912 -0.02912 10 4XX -0.00506 0.01557 -0.00837 0.03264 -0.01663 11 4YY -0.01096 -0.01217 -0.00837 -0.01663 0.03264 12 4ZZ 0.01602 -0.00340 -0.00837 -0.01663 -0.01663 13 4XY 0.04239 -0.00901 -0.01163 0.01887 0.01887 14 4XZ -0.02900 -0.03221 -0.01163 0.01887 0.02624 15 4YZ -0.01339 0.04122 -0.01163 0.02624 0.01887 16 2 H 1S -0.15187 -0.16868 -0.06146 -0.19981 -0.07880 17 2S 0.05884 0.06535 0.01069 -0.40204 0.22763 18 3PX -0.00421 0.01849 -0.00017 0.01762 -0.01990 19 3PY -0.00460 -0.00511 -0.00194 0.00213 0.01583 20 3PZ 0.01883 -0.00226 -0.00017 -0.00275 -0.01990 21 3 H 1S 0.22202 -0.04718 -0.06146 -0.19981 -0.19981 22 2S -0.08602 0.01828 0.01069 -0.40204 -0.40204 23 3PX -0.00746 0.01743 -0.00017 0.01762 -0.00275 24 3PY -0.01390 -0.01289 -0.00017 -0.00275 0.01762 25 3PZ 0.00673 -0.00143 -0.00194 0.00213 0.00213 26 4 H 1S -0.07015 0.21587 -0.06146 -0.07880 -0.19981 27 2S 0.02718 -0.08363 0.01069 0.22763 -0.40204 28 3PX -0.00213 0.00654 -0.00194 0.01583 0.00213 29 3PY -0.01137 -0.01518 -0.00017 -0.01990 0.01762 30 3PZ 0.01812 -0.00559 -0.00017 -0.01990 -0.00275 31 5 C 1S 0.00000 0.00000 -0.02624 0.01495 0.01495 32 2S 0.00000 0.00000 0.15344 -0.02056 -0.02056 33 2PX -0.09451 0.29083 0.28642 -0.39661 0.00831 34 2PY -0.20461 -0.22726 0.28642 0.00831 -0.39661 35 2PZ -0.29912 0.06357 -0.28642 -0.00831 -0.00831 36 3S 0.00000 0.00000 -0.27187 -0.43446 -0.43446 37 3PX 0.13052 -0.40165 -0.42120 1.09854 -0.02912 38 3PY 0.28258 0.31386 -0.42120 -0.02912 1.09854 39 3PZ 0.41310 -0.08779 0.42120 0.02912 0.02912 40 4XX -0.00506 0.01557 -0.00837 -0.03264 0.01663 41 4YY -0.01096 -0.01217 -0.00837 0.01663 -0.03264 42 4ZZ 0.01602 -0.00340 -0.00837 0.01663 0.01663 43 4XY 0.04239 -0.00901 -0.01163 -0.01887 -0.01887 44 4XZ 0.02900 0.03221 0.01163 0.01887 0.02624 45 4YZ 0.01339 -0.04122 0.01163 0.02624 0.01887 46 6 H 1S -0.15187 -0.16868 -0.06146 0.19981 0.07880 47 2S 0.05884 0.06535 0.01069 0.40204 -0.22763 48 3PX 0.00421 -0.01849 0.00017 0.01762 -0.01990 49 3PY 0.00460 0.00511 0.00194 0.00213 0.01583 50 3PZ 0.01883 -0.00226 -0.00017 0.00275 0.01990 51 7 H 1S 0.22202 -0.04718 -0.06146 0.19981 0.19981 52 2S -0.08602 0.01828 0.01069 0.40204 0.40204 53 3PX 0.00746 -0.01743 0.00017 0.01762 -0.00275 54 3PY 0.01390 0.01289 0.00017 -0.00275 0.01762 55 3PZ 0.00673 -0.00143 -0.00194 -0.00213 -0.00213 56 8 H 1S -0.07015 0.21587 -0.06146 0.07880 0.19981 57 2S 0.02718 -0.08363 0.01069 -0.22763 0.40204 58 3PX 0.00213 -0.00654 0.00194 0.01583 0.00213 59 3PY 0.01137 0.01518 0.00017 -0.01990 0.01762 60 3PZ 0.01812 -0.00559 -0.00017 0.01990 0.00275 61 9 C 1S 0.00000 0.00000 -0.02624 0.01495 -0.01495 62 2S 0.00000 0.00000 0.15344 -0.02056 0.02056 63 2PX -0.09451 0.29083 0.28642 -0.39661 -0.00831 64 2PY 0.20461 0.22726 -0.28642 -0.00831 -0.39661 65 2PZ 0.29912 -0.06357 0.28642 0.00831 -0.00831 66 3S 0.00000 0.00000 -0.27187 -0.43446 0.43446 67 3PX 0.13052 -0.40165 -0.42120 1.09854 0.02912 68 3PY -0.28258 -0.31386 0.42120 0.02912 1.09854 69 3PZ -0.41310 0.08779 -0.42120 -0.02912 0.02912 70 4XX -0.00506 0.01557 -0.00837 -0.03264 -0.01663 71 4YY -0.01096 -0.01217 -0.00837 0.01663 0.03264 72 4ZZ 0.01602 -0.00340 -0.00837 0.01663 -0.01663 73 4XY -0.04239 0.00901 0.01163 0.01887 -0.01887 74 4XZ -0.02900 -0.03221 -0.01163 -0.01887 0.02624 75 4YZ 0.01339 -0.04122 0.01163 0.02624 -0.01887 76 10 H 1S -0.07015 0.21587 -0.06146 0.07880 -0.19981 77 2S 0.02718 -0.08363 0.01069 -0.22763 -0.40204 78 3PX 0.00213 -0.00654 0.00194 0.01583 -0.00213 79 3PY -0.01137 -0.01518 -0.00017 0.01990 0.01762 80 3PZ -0.01812 0.00559 0.00017 -0.01990 0.00275 81 11 H 1S -0.15187 -0.16868 -0.06146 0.19981 -0.07880 82 2S 0.05884 0.06535 0.01069 0.40204 0.22763 83 3PX 0.00421 -0.01849 0.00017 0.01762 0.01990 84 3PY -0.00460 -0.00511 -0.00194 -0.00213 0.01583 85 3PZ -0.01883 0.00226 0.00017 -0.00275 0.01990 86 12 H 1S 0.22202 -0.04718 -0.06146 0.19981 -0.19981 87 2S -0.08602 0.01828 0.01069 0.40204 -0.40204 88 3PX 0.00746 -0.01743 0.00017 0.01762 0.00275 89 3PY -0.01390 -0.01289 -0.00017 0.00275 0.01762 90 3PZ -0.00673 0.00143 0.00194 0.00213 -0.00213 91 13 C 1S 0.00000 0.00000 -0.02624 -0.01495 0.01495 92 2S 0.00000 0.00000 0.15344 0.02056 -0.02056 93 2PX 0.09451 -0.29083 -0.28642 -0.39661 -0.00831 94 2PY -0.20461 -0.22726 0.28642 -0.00831 -0.39661 95 2PZ 0.29912 -0.06357 0.28642 -0.00831 0.00831 96 3S 0.00000 0.00000 -0.27187 0.43446 -0.43446 97 3PX -0.13052 0.40165 0.42120 1.09854 0.02912 98 3PY 0.28258 0.31386 -0.42120 0.02912 1.09854 99 3PZ -0.41310 0.08779 -0.42120 0.02912 -0.02912 100 4XX -0.00506 0.01557 -0.00837 0.03264 0.01663 101 4YY -0.01096 -0.01217 -0.00837 -0.01663 -0.03264 102 4ZZ 0.01602 -0.00340 -0.00837 -0.01663 0.01663 103 4XY -0.04239 0.00901 0.01163 -0.01887 0.01887 104 4XZ 0.02900 0.03221 0.01163 -0.01887 0.02624 105 4YZ -0.01339 0.04122 -0.01163 0.02624 -0.01887 106 14 H 1S 0.22202 -0.04718 -0.06146 -0.19981 0.19981 107 2S -0.08602 0.01828 0.01069 -0.40204 0.40204 108 3PX -0.00746 0.01743 -0.00017 0.01762 0.00275 109 3PY 0.01390 0.01289 0.00017 0.00275 0.01762 110 3PZ -0.00673 0.00143 0.00194 -0.00213 0.00213 111 15 H 1S -0.07015 0.21587 -0.06146 -0.07880 0.19981 112 2S 0.02718 -0.08363 0.01069 0.22763 0.40204 113 3PX -0.00213 0.00654 -0.00194 0.01583 -0.00213 114 3PY 0.01137 0.01518 0.00017 0.01990 0.01762 115 3PZ -0.01812 0.00559 0.00017 0.01990 -0.00275 116 16 H 1S -0.15187 -0.16868 -0.06146 -0.19981 0.07880 117 2S 0.05884 0.06535 0.01069 -0.40204 -0.22763 118 3PX -0.00421 0.01849 -0.00017 0.01762 0.01990 119 3PY 0.00460 0.00511 0.00194 -0.00213 0.01583 120 3PZ -0.01883 0.00226 0.00017 0.00275 -0.01990 121 17 N 1S 0.00000 0.00000 0.03677 0.00000 0.00000 122 2S 0.00000 0.00000 -0.56933 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.03144 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.03144 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 2.11939 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.51168 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.51168 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00091 0.00279 -0.04314 0.00000 0.00000 131 4YY -0.00196 -0.00218 -0.04314 0.00000 0.00000 132 4ZZ 0.00287 -0.00061 -0.04314 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.09444 135 4YZ 0.00000 0.00000 0.00000 0.09444 0.00000 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- 0.44842 0.54821 0.54821 0.54821 0.62480 1 1 C 1S -0.01495 -0.02219 -0.02219 -0.02219 0.00000 2 2S 0.02056 0.06821 0.06821 0.06821 0.00000 3 2PX 0.00831 -0.08285 0.10534 -0.08285 0.00000 4 2PY 0.00831 -0.08285 -0.08285 0.10534 -0.37309 5 2PZ -0.39661 0.10534 -0.08285 -0.08285 0.37309 6 3S 0.43446 -0.49857 -0.49857 -0.49857 0.00000 7 3PX -0.02912 0.47616 -0.13192 0.47616 0.00000 8 3PY -0.02912 0.47616 0.47616 -0.13192 1.18619 9 3PZ 1.09854 -0.13192 0.47616 0.47616 -1.18619 10 4XX -0.01663 -0.00034 -0.06497 -0.00034 0.00000 11 4YY -0.01663 -0.00034 -0.00034 -0.06497 0.06123 12 4ZZ 0.03264 -0.06497 -0.00034 -0.00034 -0.06123 13 4XY 0.02624 0.02260 -0.05261 -0.05261 0.02479 14 4XZ 0.01887 -0.05261 -0.05261 0.02260 -0.02479 15 4YZ 0.01887 -0.05261 0.02260 -0.05261 0.00000 16 2 H 1S -0.19981 -0.18505 -0.18505 0.17306 0.01628 17 2S -0.40204 0.21413 0.21413 -0.46851 0.87309 18 3PX -0.00275 -0.02404 -0.03007 0.02566 -0.02294 19 3PY 0.00213 -0.01093 -0.01093 0.02099 0.00989 20 3PZ 0.01762 -0.03007 -0.02404 0.02566 -0.04504 21 3 H 1S -0.07880 0.17306 -0.18505 -0.18505 -0.01628 22 2S 0.22763 -0.46851 0.21413 0.21413 -0.87309 23 3PX -0.01990 0.02566 -0.03007 -0.02404 0.02294 24 3PY -0.01990 0.02566 -0.02404 -0.03007 0.04504 25 3PZ 0.01583 0.02099 -0.01093 -0.01093 -0.00989 26 4 H 1S -0.19981 -0.18505 0.17306 -0.18505 0.00000 27 2S -0.40204 0.21413 -0.46851 0.21413 0.00000 28 3PX 0.00213 -0.01093 0.02099 -0.01093 0.00000 29 3PY -0.00275 -0.02404 0.02566 -0.03007 0.02107 30 3PZ 0.01762 -0.03007 0.02566 -0.02404 -0.02107 31 5 C 1S -0.01495 -0.02219 0.02219 0.02219 0.00000 32 2S 0.02056 0.06821 -0.06821 -0.06821 0.00000 33 2PX -0.00831 0.08285 0.10534 -0.08285 0.00000 34 2PY -0.00831 0.08285 -0.08285 0.10534 -0.37309 35 2PZ -0.39661 0.10534 0.08285 0.08285 -0.37309 36 3S 0.43446 -0.49857 0.49857 0.49857 0.00000 37 3PX 0.02912 -0.47616 -0.13192 0.47616 0.00000 38 3PY 0.02912 -0.47616 0.47616 -0.13192 1.18619 39 3PZ 1.09854 -0.13192 -0.47616 -0.47616 1.18619 40 4XX -0.01663 -0.00034 0.06497 0.00034 0.00000 41 4YY -0.01663 -0.00034 0.00034 0.06497 -0.06123 42 4ZZ 0.03264 -0.06497 0.00034 0.00034 0.06123 43 4XY 0.02624 0.02260 0.05261 0.05261 -0.02479 44 4XZ -0.01887 0.05261 -0.05261 0.02260 -0.02479 45 4YZ -0.01887 0.05261 0.02260 -0.05261 0.00000 46 6 H 1S -0.19981 -0.18505 0.18505 -0.17306 -0.01628 47 2S -0.40204 0.21413 -0.21413 0.46851 -0.87309 48 3PX 0.00275 0.02404 -0.03007 0.02566 -0.02294 49 3PY -0.00213 0.01093 -0.01093 0.02099 0.00989 50 3PZ 0.01762 -0.03007 0.02404 -0.02566 0.04504 51 7 H 1S -0.07880 0.17306 0.18505 0.18505 0.01628 52 2S 0.22763 -0.46851 -0.21413 -0.21413 0.87309 53 3PX 0.01990 -0.02566 -0.03007 -0.02404 0.02294 54 3PY 0.01990 -0.02566 -0.02404 -0.03007 0.04504 55 3PZ 0.01583 0.02099 0.01093 0.01093 0.00989 56 8 H 1S -0.19981 -0.18505 -0.17306 0.18505 0.00000 57 2S -0.40204 0.21413 0.46851 -0.21413 0.00000 58 3PX -0.00213 0.01093 0.02099 -0.01093 0.00000 59 3PY 0.00275 0.02404 0.02566 -0.03007 0.02107 60 3PZ 0.01762 -0.03007 -0.02566 0.02404 0.02107 61 9 C 1S 0.01495 0.02219 0.02219 -0.02219 0.00000 62 2S -0.02056 -0.06821 -0.06821 0.06821 0.00000 63 2PX 0.00831 -0.08285 0.10534 0.08285 0.00000 64 2PY -0.00831 0.08285 0.08285 0.10534 0.37309 65 2PZ -0.39661 0.10534 -0.08285 0.08285 0.37309 66 3S -0.43446 0.49857 0.49857 -0.49857 0.00000 67 3PX -0.02912 0.47616 -0.13192 -0.47616 0.00000 68 3PY 0.02912 -0.47616 -0.47616 -0.13192 -1.18619 69 3PZ 1.09854 -0.13192 0.47616 -0.47616 -1.18619 70 4XX 0.01663 0.00034 0.06497 -0.00034 0.00000 71 4YY 0.01663 0.00034 0.00034 -0.06497 -0.06123 72 4ZZ -0.03264 0.06497 0.00034 -0.00034 0.06123 73 4XY 0.02624 0.02260 -0.05261 0.05261 0.02479 74 4XZ -0.01887 0.05261 0.05261 0.02260 0.02479 75 4YZ 0.01887 -0.05261 0.02260 0.05261 0.00000 76 10 H 1S 0.19981 0.18505 -0.17306 -0.18505 0.00000 77 2S 0.40204 -0.21413 0.46851 0.21413 0.00000 78 3PX 0.00213 -0.01093 0.02099 0.01093 0.00000 79 3PY 0.00275 0.02404 -0.02566 -0.03007 -0.02107 80 3PZ 0.01762 -0.03007 0.02566 0.02404 -0.02107 81 11 H 1S 0.19981 0.18505 0.18505 0.17306 -0.01628 82 2S 0.40204 -0.21413 -0.21413 -0.46851 -0.87309 83 3PX -0.00275 -0.02404 -0.03007 -0.02566 -0.02294 84 3PY -0.00213 0.01093 0.01093 0.02099 -0.00989 85 3PZ 0.01762 -0.03007 -0.02404 -0.02566 -0.04504 86 12 H 1S 0.07880 -0.17306 0.18505 -0.18505 0.01628 87 2S -0.22763 0.46851 -0.21413 0.21413 0.87309 88 3PX -0.01990 0.02566 -0.03007 0.02404 0.02294 89 3PY 0.01990 -0.02566 0.02404 -0.03007 -0.04504 90 3PZ 0.01583 0.02099 -0.01093 0.01093 -0.00989 91 13 C 1S 0.01495 0.02219 -0.02219 0.02219 0.00000 92 2S -0.02056 -0.06821 0.06821 -0.06821 0.00000 93 2PX -0.00831 0.08285 0.10534 0.08285 0.00000 94 2PY 0.00831 -0.08285 0.08285 0.10534 0.37309 95 2PZ -0.39661 0.10534 0.08285 -0.08285 -0.37309 96 3S -0.43446 0.49857 -0.49857 0.49857 0.00000 97 3PX 0.02912 -0.47616 -0.13192 -0.47616 0.00000 98 3PY -0.02912 0.47616 -0.47616 -0.13192 -1.18619 99 3PZ 1.09854 -0.13192 -0.47616 0.47616 1.18619 100 4XX 0.01663 0.00034 -0.06497 0.00034 0.00000 101 4YY 0.01663 0.00034 -0.00034 0.06497 0.06123 102 4ZZ -0.03264 0.06497 -0.00034 0.00034 -0.06123 103 4XY 0.02624 0.02260 0.05261 -0.05261 -0.02479 104 4XZ 0.01887 -0.05261 0.05261 0.02260 0.02479 105 4YZ -0.01887 0.05261 0.02260 0.05261 0.00000 106 14 H 1S 0.07880 -0.17306 -0.18505 0.18505 -0.01628 107 2S -0.22763 0.46851 0.21413 -0.21413 -0.87309 108 3PX 0.01990 -0.02566 -0.03007 0.02404 0.02294 109 3PY -0.01990 0.02566 0.02404 -0.03007 -0.04504 110 3PZ 0.01583 0.02099 0.01093 -0.01093 0.00989 111 15 H 1S 0.19981 0.18505 0.17306 0.18505 0.00000 112 2S 0.40204 -0.21413 -0.46851 -0.21413 0.00000 113 3PX -0.00213 0.01093 0.02099 0.01093 0.00000 114 3PY -0.00275 -0.02404 -0.02566 -0.03007 -0.02107 115 3PZ 0.01762 -0.03007 -0.02566 -0.02404 0.02107 116 16 H 1S 0.19981 0.18505 -0.18505 -0.17306 0.01628 117 2S 0.40204 -0.21413 0.21413 0.46851 0.87309 118 3PX 0.00275 0.02404 -0.03007 -0.02566 -0.02294 119 3PY 0.00213 -0.01093 0.01093 0.02099 -0.00989 120 3PZ 0.01762 -0.03007 0.02404 0.02566 0.04504 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.78318 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.78318 0.00000 125 2PZ -0.03144 -0.78318 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 1.89600 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 1.89600 0.00000 129 3PZ -0.51168 1.89600 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.09444 -0.05188 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.05188 0.00000 135 4YZ 0.00000 0.00000 -0.05188 0.00000 0.00000 51 52 53 54 55 (T1)--V (T1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.62480 0.62480 0.67852 0.67852 0.67852 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.37309 -0.37309 0.08112 0.00000 0.08112 4 2PY 0.37309 0.00000 -0.08112 -0.08112 0.00000 5 2PZ 0.00000 0.37309 0.00000 0.08112 -0.08112 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.18619 1.18619 -0.02669 0.00000 -0.02669 8 3PY -1.18619 0.00000 0.02669 0.02669 0.00000 9 3PZ 0.00000 -1.18619 0.00000 -0.02669 0.02669 10 4XX 0.06123 0.06123 0.03850 0.00000 0.03850 11 4YY -0.06123 0.00000 -0.03850 -0.03850 0.00000 12 4ZZ 0.00000 -0.06123 0.00000 0.03850 -0.03850 13 4XY 0.00000 0.02479 0.00000 0.10077 -0.10077 14 4XZ 0.02479 0.00000 -0.10077 -0.10077 0.00000 15 4YZ -0.02479 -0.02479 0.10077 0.00000 0.10077 16 2 H 1S -0.01628 0.00000 -0.39898 -0.39898 0.00000 17 2S -0.87309 0.00000 0.54677 0.54677 0.00000 18 3PX 0.04504 0.02107 0.01520 -0.03631 0.03384 19 3PY -0.00989 0.00000 0.01753 0.01753 0.00000 20 3PZ 0.02294 -0.02107 -0.03631 0.01520 -0.03384 21 3 H 1S 0.00000 -0.01628 0.00000 0.39898 -0.39898 22 2S 0.00000 -0.87309 0.00000 -0.54677 0.54677 23 3PX 0.02107 0.04504 0.03384 0.03631 0.01520 24 3PY -0.02107 0.02294 -0.03384 -0.01520 -0.03631 25 3PZ 0.00000 -0.00989 0.00000 -0.01753 0.01753 26 4 H 1S 0.01628 0.01628 0.39898 0.00000 0.39898 27 2S 0.87309 0.87309 -0.54677 0.00000 -0.54677 28 3PX 0.00989 0.00989 -0.01753 0.00000 -0.01753 29 3PY -0.04504 -0.02294 -0.01520 -0.03384 0.03631 30 3PZ -0.02294 -0.04504 0.03631 0.03384 -0.01520 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.37309 -0.37309 -0.08112 0.00000 0.08112 34 2PY -0.37309 0.00000 0.08112 -0.08112 0.00000 35 2PZ 0.00000 -0.37309 0.00000 -0.08112 0.08112 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX -1.18619 1.18619 0.02669 0.00000 -0.02669 38 3PY 1.18619 0.00000 -0.02669 0.02669 0.00000 39 3PZ 0.00000 1.18619 0.00000 0.02669 -0.02669 40 4XX 0.06123 -0.06123 0.03850 0.00000 -0.03850 41 4YY -0.06123 0.00000 -0.03850 0.03850 0.00000 42 4ZZ 0.00000 0.06123 0.00000 -0.03850 0.03850 43 4XY 0.00000 -0.02479 0.00000 -0.10077 0.10077 44 4XZ -0.02479 0.00000 0.10077 -0.10077 0.00000 45 4YZ 0.02479 -0.02479 -0.10077 0.00000 0.10077 46 6 H 1S -0.01628 0.00000 -0.39898 0.39898 0.00000 47 2S -0.87309 0.00000 0.54677 -0.54677 0.00000 48 3PX -0.04504 0.02107 -0.01520 -0.03631 0.03384 49 3PY 0.00989 0.00000 -0.01753 0.01753 0.00000 50 3PZ 0.02294 0.02107 -0.03631 -0.01520 0.03384 51 7 H 1S 0.00000 0.01628 0.00000 -0.39898 0.39898 52 2S 0.00000 0.87309 0.00000 0.54677 -0.54677 53 3PX -0.02107 0.04504 -0.03384 0.03631 0.01520 54 3PY 0.02107 0.02294 0.03384 -0.01520 -0.03631 55 3PZ 0.00000 0.00989 0.00000 0.01753 -0.01753 56 8 H 1S 0.01628 -0.01628 0.39898 0.00000 -0.39898 57 2S 0.87309 -0.87309 -0.54677 0.00000 0.54677 58 3PX -0.00989 0.00989 0.01753 0.00000 -0.01753 59 3PY 0.04504 -0.02294 0.01520 -0.03384 0.03631 60 3PZ -0.02294 0.04504 0.03631 -0.03384 0.01520 61 9 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 -0.37309 0.37309 0.08112 0.00000 -0.08112 64 2PY -0.37309 0.00000 0.08112 0.08112 0.00000 65 2PZ 0.00000 -0.37309 0.00000 0.08112 0.08112 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 1.18619 -1.18619 -0.02669 0.00000 0.02669 68 3PY 1.18619 0.00000 -0.02669 -0.02669 0.00000 69 3PZ 0.00000 1.18619 0.00000 -0.02669 -0.02669 70 4XX -0.06123 0.06123 -0.03850 0.00000 0.03850 71 4YY 0.06123 0.00000 0.03850 0.03850 0.00000 72 4ZZ 0.00000 -0.06123 0.00000 -0.03850 -0.03850 73 4XY 0.00000 -0.02479 0.00000 0.10077 0.10077 74 4XZ -0.02479 0.00000 0.10077 0.10077 0.00000 75 4YZ -0.02479 0.02479 0.10077 0.00000 -0.10077 76 10 H 1S -0.01628 0.01628 -0.39898 0.00000 0.39898 77 2S -0.87309 0.87309 0.54677 0.00000 -0.54677 78 3PX 0.00989 -0.00989 -0.01753 0.00000 0.01753 79 3PY 0.04504 -0.02294 0.01520 0.03384 0.03631 80 3PZ -0.02294 0.04504 0.03631 0.03384 0.01520 81 11 H 1S 0.01628 0.00000 0.39898 0.39898 0.00000 82 2S 0.87309 0.00000 -0.54677 -0.54677 0.00000 83 3PX 0.04504 -0.02107 0.01520 -0.03631 -0.03384 84 3PY 0.00989 0.00000 -0.01753 -0.01753 0.00000 85 3PZ 0.02294 0.02107 -0.03631 0.01520 0.03384 86 12 H 1S 0.00000 -0.01628 0.00000 -0.39898 -0.39898 87 2S 0.00000 -0.87309 0.00000 0.54677 0.54677 88 3PX 0.02107 -0.04504 0.03384 0.03631 -0.01520 89 3PY 0.02107 0.02294 0.03384 0.01520 -0.03631 90 3PZ 0.00000 0.00989 0.00000 -0.01753 -0.01753 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.37309 0.37309 -0.08112 0.00000 -0.08112 94 2PY 0.37309 0.00000 -0.08112 0.08112 0.00000 95 2PZ 0.00000 0.37309 0.00000 -0.08112 -0.08112 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -1.18619 -1.18619 0.02669 0.00000 0.02669 98 3PY -1.18619 0.00000 0.02669 -0.02669 0.00000 99 3PZ 0.00000 -1.18619 0.00000 0.02669 0.02669 100 4XX -0.06123 -0.06123 -0.03850 0.00000 -0.03850 101 4YY 0.06123 0.00000 0.03850 -0.03850 0.00000 102 4ZZ 0.00000 0.06123 0.00000 0.03850 0.03850 103 4XY 0.00000 0.02479 0.00000 -0.10077 -0.10077 104 4XZ 0.02479 0.00000 -0.10077 0.10077 0.00000 105 4YZ 0.02479 0.02479 -0.10077 0.00000 -0.10077 106 14 H 1S 0.00000 0.01628 0.00000 0.39898 0.39898 107 2S 0.00000 0.87309 0.00000 -0.54677 -0.54677 108 3PX -0.02107 -0.04504 -0.03384 0.03631 -0.01520 109 3PY -0.02107 0.02294 -0.03384 0.01520 -0.03631 110 3PZ 0.00000 -0.00989 0.00000 0.01753 0.01753 111 15 H 1S -0.01628 -0.01628 -0.39898 0.00000 -0.39898 112 2S -0.87309 -0.87309 0.54677 0.00000 0.54677 113 3PX -0.00989 -0.00989 0.01753 0.00000 0.01753 114 3PY -0.04504 -0.02294 -0.01520 0.03384 0.03631 115 3PZ -0.02294 -0.04504 0.03631 -0.03384 -0.01520 116 16 H 1S 0.01628 0.00000 0.39898 -0.39898 0.00000 117 2S 0.87309 0.00000 -0.54677 0.54677 0.00000 118 3PX -0.04504 -0.02107 -0.01520 -0.03631 -0.03384 119 3PY -0.00989 0.00000 0.01753 -0.01753 0.00000 120 3PZ 0.02294 -0.02107 -0.03631 -0.01520 -0.03384 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.67965 0.72997 0.73115 0.73115 0.73115 1 1 C 1S 0.04461 -0.01426 0.01335 0.01335 0.01335 2 2S -0.04747 -1.00179 -0.13575 -0.13575 -0.13575 3 2PX -0.11419 -0.04493 0.14743 -0.26711 0.14743 4 2PY -0.11419 -0.04493 0.14743 0.14743 -0.26711 5 2PZ -0.11419 -0.04493 -0.26711 0.14743 0.14743 6 3S -0.07900 2.36609 -0.24535 -0.24535 -0.24535 7 3PX 0.02925 0.12404 0.09529 0.46520 0.09529 8 3PY 0.02925 0.12404 0.09529 0.09529 0.46520 9 3PZ 0.02925 0.12404 0.46520 0.09529 0.09529 10 4XX 0.02694 -0.03288 0.04125 -0.09624 0.04125 11 4YY 0.02694 -0.03288 0.04125 0.04125 -0.09624 12 4ZZ 0.02694 -0.03288 -0.09624 0.04125 0.04125 13 4XY -0.02734 -0.00943 -0.12119 -0.00303 -0.00303 14 4XZ -0.02734 -0.00943 -0.00303 -0.00303 -0.12119 15 4YZ -0.02734 -0.00943 -0.00303 -0.12119 -0.00303 16 2 H 1S 0.35335 -0.02483 0.23172 0.23172 -0.18513 17 2S -0.15321 -0.56341 -0.39179 -0.39179 0.36422 18 3PX 0.01912 0.01252 0.02980 -0.03020 -0.00811 19 3PY -0.02345 -0.01482 -0.04261 -0.04261 0.03016 20 3PZ 0.01912 0.01252 -0.03020 0.02980 -0.00811 21 3 H 1S 0.35335 -0.02483 -0.18513 0.23172 0.23172 22 2S -0.15321 -0.56341 0.36422 -0.39179 -0.39179 23 3PX 0.01912 0.01252 -0.00811 -0.03020 0.02980 24 3PY 0.01912 0.01252 -0.00811 0.02980 -0.03020 25 3PZ -0.02345 -0.01482 0.03016 -0.04261 -0.04261 26 4 H 1S 0.35335 -0.02483 0.23172 -0.18513 0.23172 27 2S -0.15321 -0.56341 -0.39179 0.36422 -0.39179 28 3PX -0.02345 -0.01482 -0.04261 0.03016 -0.04261 29 3PY 0.01912 0.01252 0.02980 -0.00811 -0.03020 30 3PZ 0.01912 0.01252 -0.03020 -0.00811 0.02980 31 5 C 1S 0.04461 -0.01426 0.01335 -0.01335 -0.01335 32 2S -0.04747 -1.00179 -0.13575 0.13575 0.13575 33 2PX 0.11419 0.04493 -0.14743 -0.26711 0.14743 34 2PY 0.11419 0.04493 -0.14743 0.14743 -0.26711 35 2PZ -0.11419 -0.04493 -0.26711 -0.14743 -0.14743 36 3S -0.07900 2.36609 -0.24535 0.24535 0.24535 37 3PX -0.02925 -0.12404 -0.09529 0.46520 0.09529 38 3PY -0.02925 -0.12404 -0.09529 0.09529 0.46520 39 3PZ 0.02925 0.12404 0.46520 -0.09529 -0.09529 40 4XX 0.02694 -0.03288 0.04125 0.09624 -0.04125 41 4YY 0.02694 -0.03288 0.04125 -0.04125 0.09624 42 4ZZ 0.02694 -0.03288 -0.09624 -0.04125 -0.04125 43 4XY -0.02734 -0.00943 -0.12119 0.00303 0.00303 44 4XZ 0.02734 0.00943 0.00303 -0.00303 -0.12119 45 4YZ 0.02734 0.00943 0.00303 -0.12119 -0.00303 46 6 H 1S 0.35335 -0.02483 0.23172 -0.23172 0.18513 47 2S -0.15321 -0.56341 -0.39179 0.39179 -0.36422 48 3PX -0.01912 -0.01252 -0.02980 -0.03020 -0.00811 49 3PY 0.02345 0.01482 0.04261 -0.04261 0.03016 50 3PZ 0.01912 0.01252 -0.03020 -0.02980 0.00811 51 7 H 1S 0.35335 -0.02483 -0.18513 -0.23172 -0.23172 52 2S -0.15321 -0.56341 0.36422 0.39179 0.39179 53 3PX -0.01912 -0.01252 0.00811 -0.03020 0.02980 54 3PY -0.01912 -0.01252 0.00811 0.02980 -0.03020 55 3PZ -0.02345 -0.01482 0.03016 0.04261 0.04261 56 8 H 1S 0.35335 -0.02483 0.23172 0.18513 -0.23172 57 2S -0.15321 -0.56341 -0.39179 -0.36422 0.39179 58 3PX 0.02345 0.01482 0.04261 0.03016 -0.04261 59 3PY -0.01912 -0.01252 -0.02980 -0.00811 -0.03020 60 3PZ 0.01912 0.01252 -0.03020 0.00811 -0.02980 61 9 C 1S 0.04461 -0.01426 -0.01335 -0.01335 0.01335 62 2S -0.04747 -1.00179 0.13575 0.13575 -0.13575 63 2PX 0.11419 0.04493 0.14743 -0.26711 -0.14743 64 2PY -0.11419 -0.04493 -0.14743 -0.14743 -0.26711 65 2PZ 0.11419 0.04493 -0.26711 0.14743 -0.14743 66 3S -0.07900 2.36609 0.24535 0.24535 -0.24535 67 3PX -0.02925 -0.12404 0.09529 0.46520 -0.09529 68 3PY 0.02925 0.12404 -0.09529 -0.09529 0.46520 69 3PZ -0.02925 -0.12404 0.46520 0.09529 -0.09529 70 4XX 0.02694 -0.03288 -0.04125 0.09624 0.04125 71 4YY 0.02694 -0.03288 -0.04125 -0.04125 -0.09624 72 4ZZ 0.02694 -0.03288 0.09624 -0.04125 0.04125 73 4XY 0.02734 0.00943 -0.12119 -0.00303 0.00303 74 4XZ -0.02734 -0.00943 0.00303 0.00303 -0.12119 75 4YZ 0.02734 0.00943 -0.00303 -0.12119 0.00303 76 10 H 1S 0.35335 -0.02483 -0.23172 0.18513 0.23172 77 2S -0.15321 -0.56341 0.39179 -0.36422 -0.39179 78 3PX 0.02345 0.01482 -0.04261 0.03016 0.04261 79 3PY 0.01912 0.01252 -0.02980 0.00811 -0.03020 80 3PZ -0.01912 -0.01252 -0.03020 -0.00811 -0.02980 81 11 H 1S 0.35335 -0.02483 -0.23172 -0.23172 -0.18513 82 2S -0.15321 -0.56341 0.39179 0.39179 0.36422 83 3PX -0.01912 -0.01252 0.02980 -0.03020 0.00811 84 3PY -0.02345 -0.01482 0.04261 0.04261 0.03016 85 3PZ -0.01912 -0.01252 -0.03020 0.02980 0.00811 86 12 H 1S 0.35335 -0.02483 0.18513 -0.23172 0.23172 87 2S -0.15321 -0.56341 -0.36422 0.39179 -0.39179 88 3PX -0.01912 -0.01252 -0.00811 -0.03020 -0.02980 89 3PY 0.01912 0.01252 0.00811 -0.02980 -0.03020 90 3PZ 0.02345 0.01482 0.03016 -0.04261 0.04261 91 13 C 1S 0.04461 -0.01426 -0.01335 0.01335 -0.01335 92 2S -0.04747 -1.00179 0.13575 -0.13575 0.13575 93 2PX -0.11419 -0.04493 -0.14743 -0.26711 -0.14743 94 2PY 0.11419 0.04493 0.14743 -0.14743 -0.26711 95 2PZ 0.11419 0.04493 -0.26711 -0.14743 0.14743 96 3S -0.07900 2.36609 0.24535 -0.24535 0.24535 97 3PX 0.02925 0.12404 -0.09529 0.46520 -0.09529 98 3PY -0.02925 -0.12404 0.09529 -0.09529 0.46520 99 3PZ -0.02925 -0.12404 0.46520 -0.09529 0.09529 100 4XX 0.02694 -0.03288 -0.04125 -0.09624 -0.04125 101 4YY 0.02694 -0.03288 -0.04125 0.04125 0.09624 102 4ZZ 0.02694 -0.03288 0.09624 0.04125 -0.04125 103 4XY 0.02734 0.00943 -0.12119 0.00303 -0.00303 104 4XZ 0.02734 0.00943 -0.00303 0.00303 -0.12119 105 4YZ -0.02734 -0.00943 0.00303 -0.12119 0.00303 106 14 H 1S 0.35335 -0.02483 0.18513 0.23172 -0.23172 107 2S -0.15321 -0.56341 -0.36422 -0.39179 0.39179 108 3PX 0.01912 0.01252 0.00811 -0.03020 -0.02980 109 3PY -0.01912 -0.01252 -0.00811 -0.02980 -0.03020 110 3PZ 0.02345 0.01482 0.03016 0.04261 -0.04261 111 15 H 1S 0.35335 -0.02483 -0.23172 -0.18513 -0.23172 112 2S -0.15321 -0.56341 0.39179 0.36422 0.39179 113 3PX -0.02345 -0.01482 0.04261 0.03016 0.04261 114 3PY -0.01912 -0.01252 0.02980 0.00811 -0.03020 115 3PZ -0.01912 -0.01252 -0.03020 0.00811 0.02980 116 16 H 1S 0.35335 -0.02483 -0.23172 0.23172 0.18513 117 2S -0.15321 -0.56341 0.39179 -0.39179 -0.36422 118 3PX 0.01912 0.01252 -0.02980 -0.03020 0.00811 119 3PY 0.02345 0.01482 -0.04261 0.04261 0.03016 120 3PZ -0.01912 -0.01252 -0.03020 -0.02980 -0.00811 121 17 N 1S -0.01337 0.01114 0.00000 0.00000 0.00000 122 2S 0.32580 -0.07910 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.45318 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.45318 125 2PZ 0.00000 0.00000 -0.45318 0.00000 0.00000 126 3S -0.16201 -1.04237 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 1.41643 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 1.41643 129 3PZ 0.00000 0.00000 1.41643 0.00000 0.00000 130 4XX 0.04101 -0.02143 0.00000 0.00000 0.00000 131 4YY 0.04101 -0.02143 0.00000 0.00000 0.00000 132 4ZZ 0.04101 -0.02143 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.09249 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.09249 135 4YZ 0.00000 0.00000 0.00000 -0.09249 0.00000 61 62 63 64 65 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.73824 0.73824 0.77917 0.77917 0.77917 1 1 C 1S 0.00000 0.00000 0.00997 0.00997 0.00997 2 2S 0.00000 0.00000 -0.65097 -0.65097 -0.65097 3 2PX -0.32033 0.02853 -0.17734 -0.17734 -0.13220 4 2PY 0.13546 -0.29168 -0.17734 -0.13220 -0.17734 5 2PZ 0.18487 0.26315 -0.13220 -0.17734 -0.17734 6 3S 0.00000 0.00000 1.80841 1.80841 1.80841 7 3PX 0.64835 -0.05773 0.26373 0.26373 0.35727 8 3PY -0.27417 0.59035 0.26373 0.35727 0.26373 9 3PZ -0.37417 -0.53262 0.35727 0.26373 0.26373 10 4XX 0.00981 -0.00087 -0.01475 -0.01475 0.01595 11 4YY -0.00415 0.00893 -0.01475 0.01595 -0.01475 12 4ZZ -0.00566 -0.00806 0.01595 -0.01475 -0.01475 13 4XY 0.05895 0.08391 0.01826 -0.04384 -0.04384 14 4XZ 0.04319 -0.09300 -0.04384 0.01826 -0.04384 15 4YZ -0.10214 0.00910 -0.04384 -0.04384 0.01826 16 2 H 1S 0.16386 -0.35283 0.14972 0.36979 0.14972 17 2S -0.44686 0.96218 -0.61539 -0.89270 -0.61539 18 3PX -0.00047 -0.02409 0.01159 0.01742 0.02839 19 3PY -0.01474 0.03173 -0.02055 -0.04317 -0.02055 20 3PZ 0.01871 -0.01518 0.02839 0.01742 0.01159 21 3 H 1S 0.22363 0.31833 0.36979 0.14972 0.14972 22 2S -0.60984 -0.86808 -0.89270 -0.61539 -0.61539 23 3PX 0.00379 0.02379 0.01742 0.01159 0.02839 24 3PY 0.02110 0.01164 0.01742 0.02839 0.01159 25 3PZ -0.02011 -0.02863 -0.04317 -0.02055 -0.02055 26 4 H 1S -0.38749 0.03451 0.14972 0.14972 0.36979 27 2S 1.05670 -0.09410 -0.61539 -0.61539 -0.89270 28 3PX 0.03485 -0.00310 -0.02055 -0.02055 -0.04317 29 3PY -0.02250 -0.00861 0.01159 0.02839 0.01742 30 3PZ -0.02063 0.01245 0.02839 0.01159 0.01742 31 5 C 1S 0.00000 0.00000 0.00997 -0.00997 -0.00997 32 2S 0.00000 0.00000 -0.65097 0.65097 0.65097 33 2PX 0.32033 -0.02853 0.17734 -0.17734 -0.13220 34 2PY -0.13546 0.29168 0.17734 -0.13220 -0.17734 35 2PZ 0.18487 0.26315 -0.13220 0.17734 0.17734 36 3S 0.00000 0.00000 1.80841 -1.80841 -1.80841 37 3PX -0.64835 0.05773 -0.26373 0.26373 0.35727 38 3PY 0.27417 -0.59035 -0.26373 0.35727 0.26373 39 3PZ -0.37417 -0.53262 0.35727 -0.26373 -0.26373 40 4XX 0.00981 -0.00087 -0.01475 0.01475 -0.01595 41 4YY -0.00415 0.00893 -0.01475 -0.01595 0.01475 42 4ZZ -0.00566 -0.00806 0.01595 0.01475 0.01475 43 4XY 0.05895 0.08391 0.01826 0.04384 0.04384 44 4XZ -0.04319 0.09300 0.04384 0.01826 -0.04384 45 4YZ 0.10214 -0.00910 0.04384 -0.04384 0.01826 46 6 H 1S 0.16386 -0.35283 0.14972 -0.36979 -0.14972 47 2S -0.44686 0.96218 -0.61539 0.89270 0.61539 48 3PX 0.00047 0.02409 -0.01159 0.01742 0.02839 49 3PY 0.01474 -0.03173 0.02055 -0.04317 -0.02055 50 3PZ 0.01871 -0.01518 0.02839 -0.01742 -0.01159 51 7 H 1S 0.22363 0.31833 0.36979 -0.14972 -0.14972 52 2S -0.60984 -0.86808 -0.89270 0.61539 0.61539 53 3PX -0.00379 -0.02379 -0.01742 0.01159 0.02839 54 3PY -0.02110 -0.01164 -0.01742 0.02839 0.01159 55 3PZ -0.02011 -0.02863 -0.04317 0.02055 0.02055 56 8 H 1S -0.38749 0.03451 0.14972 -0.14972 -0.36979 57 2S 1.05670 -0.09410 -0.61539 0.61539 0.89270 58 3PX -0.03485 0.00310 0.02055 -0.02055 -0.04317 59 3PY 0.02250 0.00861 -0.01159 0.02839 0.01742 60 3PZ -0.02063 0.01245 0.02839 -0.01159 -0.01742 61 9 C 1S 0.00000 0.00000 -0.00997 0.00997 -0.00997 62 2S 0.00000 0.00000 0.65097 -0.65097 0.65097 63 2PX 0.32033 -0.02853 -0.17734 0.17734 -0.13220 64 2PY 0.13546 -0.29168 0.17734 -0.13220 0.17734 65 2PZ -0.18487 -0.26315 -0.13220 0.17734 -0.17734 66 3S 0.00000 0.00000 -1.80841 1.80841 -1.80841 67 3PX -0.64835 0.05773 0.26373 -0.26373 0.35727 68 3PY -0.27417 0.59035 -0.26373 0.35727 -0.26373 69 3PZ 0.37417 0.53262 0.35727 -0.26373 0.26373 70 4XX 0.00981 -0.00087 0.01475 -0.01475 -0.01595 71 4YY -0.00415 0.00893 0.01475 0.01595 0.01475 72 4ZZ -0.00566 -0.00806 -0.01595 -0.01475 0.01475 73 4XY -0.05895 -0.08391 0.01826 0.04384 -0.04384 74 4XZ 0.04319 -0.09300 0.04384 0.01826 0.04384 75 4YZ 0.10214 -0.00910 -0.04384 0.04384 0.01826 76 10 H 1S -0.38749 0.03451 -0.14972 0.14972 -0.36979 77 2S 1.05670 -0.09410 0.61539 -0.61539 0.89270 78 3PX -0.03485 0.00310 -0.02055 0.02055 -0.04317 79 3PY -0.02250 -0.00861 -0.01159 0.02839 -0.01742 80 3PZ 0.02063 -0.01245 0.02839 -0.01159 0.01742 81 11 H 1S 0.16386 -0.35283 -0.14972 0.36979 -0.14972 82 2S -0.44686 0.96218 0.61539 -0.89270 0.61539 83 3PX 0.00047 0.02409 0.01159 -0.01742 0.02839 84 3PY -0.01474 0.03173 0.02055 -0.04317 0.02055 85 3PZ -0.01871 0.01518 0.02839 -0.01742 0.01159 86 12 H 1S 0.22363 0.31833 -0.36979 0.14972 -0.14972 87 2S -0.60984 -0.86808 0.89270 -0.61539 0.61539 88 3PX -0.00379 -0.02379 0.01742 -0.01159 0.02839 89 3PY 0.02110 0.01164 -0.01742 0.02839 -0.01159 90 3PZ 0.02011 0.02863 -0.04317 0.02055 -0.02055 91 13 C 1S 0.00000 0.00000 -0.00997 -0.00997 0.00997 92 2S 0.00000 0.00000 0.65097 0.65097 -0.65097 93 2PX -0.32033 0.02853 0.17734 0.17734 -0.13220 94 2PY -0.13546 0.29168 -0.17734 -0.13220 0.17734 95 2PZ -0.18487 -0.26315 -0.13220 -0.17734 0.17734 96 3S 0.00000 0.00000 -1.80841 -1.80841 1.80841 97 3PX 0.64835 -0.05773 -0.26373 -0.26373 0.35727 98 3PY 0.27417 -0.59035 0.26373 0.35727 -0.26373 99 3PZ 0.37417 0.53262 0.35727 0.26373 -0.26373 100 4XX 0.00981 -0.00087 0.01475 0.01475 0.01595 101 4YY -0.00415 0.00893 0.01475 -0.01595 -0.01475 102 4ZZ -0.00566 -0.00806 -0.01595 0.01475 -0.01475 103 4XY -0.05895 -0.08391 0.01826 -0.04384 0.04384 104 4XZ -0.04319 0.09300 -0.04384 0.01826 0.04384 105 4YZ -0.10214 0.00910 0.04384 0.04384 0.01826 106 14 H 1S 0.22363 0.31833 -0.36979 -0.14972 0.14972 107 2S -0.60984 -0.86808 0.89270 0.61539 -0.61539 108 3PX 0.00379 0.02379 -0.01742 -0.01159 0.02839 109 3PY -0.02110 -0.01164 0.01742 0.02839 -0.01159 110 3PZ 0.02011 0.02863 -0.04317 -0.02055 0.02055 111 15 H 1S -0.38749 0.03451 -0.14972 -0.14972 0.36979 112 2S 1.05670 -0.09410 0.61539 0.61539 -0.89270 113 3PX 0.03485 -0.00310 0.02055 0.02055 -0.04317 114 3PY 0.02250 0.00861 0.01159 0.02839 -0.01742 115 3PZ 0.02063 -0.01245 0.02839 0.01159 -0.01742 116 16 H 1S 0.16386 -0.35283 -0.14972 -0.36979 0.14972 117 2S -0.44686 0.96218 0.61539 0.89270 -0.61539 118 3PX -0.00047 -0.02409 -0.01159 -0.01742 0.02839 119 3PY 0.01474 -0.03173 -0.02055 -0.04317 0.02055 120 3PZ -0.01871 0.01518 0.02839 0.01742 -0.01159 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.08692 124 2PY 0.00000 0.00000 0.00000 0.08692 0.00000 125 2PZ 0.00000 0.00000 0.08692 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.37497 128 3PY 0.00000 0.00000 0.00000 -0.37497 0.00000 129 3PZ 0.00000 0.00000 -0.37497 0.00000 0.00000 130 4XX -0.14490 0.01290 0.00000 0.00000 0.00000 131 4YY 0.06127 -0.13194 0.00000 0.00000 0.00000 132 4ZZ 0.08362 0.11903 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.02309 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.02309 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02309 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.03590 1.03590 1.27496 1.27496 1.27496 1 1 C 1S 0.00000 0.00000 -0.08006 -0.08006 -0.08006 2 2S 0.00000 0.00000 -1.03908 -1.03908 -1.03908 3 2PX -0.06222 0.01161 0.00592 0.00592 0.18925 4 2PY 0.02105 -0.05969 0.00592 0.18925 0.00592 5 2PZ 0.04116 0.04808 0.18925 0.00592 0.00592 6 3S 0.00000 0.00000 2.88955 2.88955 2.88955 7 3PX -0.02716 0.00507 -0.15195 -0.15195 -0.81861 8 3PY 0.00919 -0.02606 -0.15195 -0.81861 -0.15195 9 3PZ 0.01797 0.02099 -0.81861 -0.15195 -0.15195 10 4XX -0.29051 0.05421 -0.02213 -0.02213 -0.06395 11 4YY 0.09831 -0.27870 -0.02213 -0.06395 -0.02213 12 4ZZ 0.19220 0.22448 -0.06395 -0.02213 -0.02213 13 4XY -0.03101 -0.03622 0.00459 -0.01185 -0.01185 14 4XZ -0.01586 0.04496 -0.01185 0.00459 -0.01185 15 4YZ 0.04687 -0.00875 -0.01185 -0.01185 0.00459 16 2 H 1S 0.02458 -0.06967 -0.23751 -0.40177 -0.23751 17 2S 0.00539 -0.01527 -0.13237 -0.53861 -0.13237 18 3PX -0.07289 0.00204 0.02728 -0.02400 -0.03811 19 3PY -0.02605 0.07384 0.00614 -0.05277 0.00614 20 3PZ 0.05547 0.04732 -0.03811 -0.02400 0.02728 21 3 H 1S 0.04805 0.05612 -0.40177 -0.23751 -0.23751 22 2S 0.01053 0.01230 -0.53861 -0.13237 -0.13237 23 3PX -0.06872 0.02438 -0.02400 0.02728 -0.03811 24 3PY 0.03467 -0.06415 -0.02400 -0.03811 0.02728 25 3PZ -0.05093 -0.05948 -0.05277 0.00614 0.00614 26 4 H 1S -0.07263 0.01355 -0.23751 -0.23751 -0.40177 27 2S -0.01592 0.00297 -0.13237 -0.13237 -0.53861 28 3PX 0.07697 -0.01436 0.00614 0.00614 -0.05277 29 3PY 0.01325 -0.07170 0.02728 -0.03811 -0.02400 30 3PZ 0.03821 0.06210 -0.03811 0.02728 -0.02400 31 5 C 1S 0.00000 0.00000 -0.08006 0.08006 0.08006 32 2S 0.00000 0.00000 -1.03908 1.03908 1.03908 33 2PX 0.06222 -0.01161 -0.00592 0.00592 0.18925 34 2PY -0.02105 0.05969 -0.00592 0.18925 0.00592 35 2PZ 0.04116 0.04808 0.18925 -0.00592 -0.00592 36 3S 0.00000 0.00000 2.88955 -2.88955 -2.88955 37 3PX 0.02716 -0.00507 0.15195 -0.15195 -0.81861 38 3PY -0.00919 0.02606 0.15195 -0.81861 -0.15195 39 3PZ 0.01797 0.02099 -0.81861 0.15195 0.15195 40 4XX -0.29051 0.05421 -0.02213 0.02213 0.06395 41 4YY 0.09831 -0.27870 -0.02213 0.06395 0.02213 42 4ZZ 0.19220 0.22448 -0.06395 0.02213 0.02213 43 4XY -0.03101 -0.03622 0.00459 0.01185 0.01185 44 4XZ 0.01586 -0.04496 0.01185 0.00459 -0.01185 45 4YZ -0.04687 0.00875 0.01185 -0.01185 0.00459 46 6 H 1S 0.02458 -0.06967 -0.23751 0.40177 0.23751 47 2S 0.00539 -0.01527 -0.13237 0.53861 0.13237 48 3PX 0.07289 -0.00204 -0.02728 -0.02400 -0.03811 49 3PY 0.02605 -0.07384 -0.00614 -0.05277 0.00614 50 3PZ 0.05547 0.04732 -0.03811 0.02400 -0.02728 51 7 H 1S 0.04805 0.05612 -0.40177 0.23751 0.23751 52 2S 0.01053 0.01230 -0.53861 0.13237 0.13237 53 3PX 0.06872 -0.02438 0.02400 0.02728 -0.03811 54 3PY -0.03467 0.06415 0.02400 -0.03811 0.02728 55 3PZ -0.05093 -0.05948 -0.05277 -0.00614 -0.00614 56 8 H 1S -0.07263 0.01355 -0.23751 0.23751 0.40177 57 2S -0.01592 0.00297 -0.13237 0.13237 0.53861 58 3PX -0.07697 0.01436 -0.00614 0.00614 -0.05277 59 3PY -0.01325 0.07170 -0.02728 -0.03811 -0.02400 60 3PZ 0.03821 0.06210 -0.03811 -0.02728 0.02400 61 9 C 1S 0.00000 0.00000 0.08006 -0.08006 0.08006 62 2S 0.00000 0.00000 1.03908 -1.03908 1.03908 63 2PX 0.06222 -0.01161 0.00592 -0.00592 0.18925 64 2PY 0.02105 -0.05969 -0.00592 0.18925 -0.00592 65 2PZ -0.04116 -0.04808 0.18925 -0.00592 0.00592 66 3S 0.00000 0.00000 -2.88955 2.88955 -2.88955 67 3PX 0.02716 -0.00507 -0.15195 0.15195 -0.81861 68 3PY 0.00919 -0.02606 0.15195 -0.81861 0.15195 69 3PZ -0.01797 -0.02099 -0.81861 0.15195 -0.15195 70 4XX -0.29051 0.05421 0.02213 -0.02213 0.06395 71 4YY 0.09831 -0.27870 0.02213 -0.06395 0.02213 72 4ZZ 0.19220 0.22448 0.06395 -0.02213 0.02213 73 4XY 0.03101 0.03622 0.00459 0.01185 -0.01185 74 4XZ -0.01586 0.04496 0.01185 0.00459 0.01185 75 4YZ -0.04687 0.00875 -0.01185 0.01185 0.00459 76 10 H 1S -0.07263 0.01355 0.23751 -0.23751 0.40177 77 2S -0.01592 0.00297 0.13237 -0.13237 0.53861 78 3PX -0.07697 0.01436 0.00614 -0.00614 -0.05277 79 3PY 0.01325 -0.07170 -0.02728 -0.03811 0.02400 80 3PZ -0.03821 -0.06210 -0.03811 -0.02728 -0.02400 81 11 H 1S 0.02458 -0.06967 0.23751 -0.40177 0.23751 82 2S 0.00539 -0.01527 0.13237 -0.53861 0.13237 83 3PX 0.07289 -0.00204 0.02728 0.02400 -0.03811 84 3PY -0.02605 0.07384 -0.00614 -0.05277 -0.00614 85 3PZ -0.05547 -0.04732 -0.03811 0.02400 0.02728 86 12 H 1S 0.04805 0.05612 0.40177 -0.23751 0.23751 87 2S 0.01053 0.01230 0.53861 -0.13237 0.13237 88 3PX 0.06872 -0.02438 -0.02400 -0.02728 -0.03811 89 3PY 0.03467 -0.06415 0.02400 -0.03811 -0.02728 90 3PZ 0.05093 0.05948 -0.05277 -0.00614 0.00614 91 13 C 1S 0.00000 0.00000 0.08006 0.08006 -0.08006 92 2S 0.00000 0.00000 1.03908 1.03908 -1.03908 93 2PX -0.06222 0.01161 -0.00592 -0.00592 0.18925 94 2PY -0.02105 0.05969 0.00592 0.18925 -0.00592 95 2PZ -0.04116 -0.04808 0.18925 0.00592 -0.00592 96 3S 0.00000 0.00000 -2.88955 -2.88955 2.88955 97 3PX -0.02716 0.00507 0.15195 0.15195 -0.81861 98 3PY -0.00919 0.02606 -0.15195 -0.81861 0.15195 99 3PZ -0.01797 -0.02099 -0.81861 -0.15195 0.15195 100 4XX -0.29051 0.05421 0.02213 0.02213 -0.06395 101 4YY 0.09831 -0.27870 0.02213 0.06395 -0.02213 102 4ZZ 0.19220 0.22448 0.06395 0.02213 -0.02213 103 4XY 0.03101 0.03622 0.00459 -0.01185 0.01185 104 4XZ 0.01586 -0.04496 -0.01185 0.00459 0.01185 105 4YZ 0.04687 -0.00875 0.01185 0.01185 0.00459 106 14 H 1S 0.04805 0.05612 0.40177 0.23751 -0.23751 107 2S 0.01053 0.01230 0.53861 0.13237 -0.13237 108 3PX -0.06872 0.02438 0.02400 -0.02728 -0.03811 109 3PY -0.03467 0.06415 -0.02400 -0.03811 -0.02728 110 3PZ 0.05093 0.05948 -0.05277 0.00614 -0.00614 111 15 H 1S -0.07263 0.01355 0.23751 0.23751 -0.40177 112 2S -0.01592 0.00297 0.13237 0.13237 -0.53861 113 3PX 0.07697 -0.01436 -0.00614 -0.00614 -0.05277 114 3PY -0.01325 0.07170 0.02728 -0.03811 0.02400 115 3PZ -0.03821 -0.06210 -0.03811 0.02728 0.02400 116 16 H 1S 0.02458 -0.06967 0.23751 0.40177 -0.23751 117 2S 0.00539 -0.01527 0.13237 0.53861 -0.13237 118 3PX -0.07289 0.00204 -0.02728 0.02400 -0.03811 119 3PY 0.02605 -0.07384 0.00614 -0.05277 -0.00614 120 3PZ -0.05547 -0.04732 -0.03811 -0.02400 -0.02728 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.03444 124 2PY 0.00000 0.00000 0.00000 0.03444 0.00000 125 2PZ 0.00000 0.00000 0.03444 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -1.25274 128 3PY 0.00000 0.00000 0.00000 -1.25274 0.00000 129 3PZ 0.00000 0.00000 -1.25274 0.00000 0.00000 130 4XX 0.45654 -0.08519 0.00000 0.00000 0.00000 131 4YY -0.15449 0.43798 0.00000 0.00000 0.00000 132 4ZZ -0.30205 -0.35278 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.06853 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.06853 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.06853 71 72 73 74 75 (T1)--V (T1)--V (T1)--V (A1)--V (T2)--V Eigenvalues -- 1.30285 1.30285 1.30285 1.58814 1.61880 1 1 C 1S 0.00000 0.00000 0.00000 0.04714 -0.00023 2 2S 0.00000 0.00000 0.00000 0.11301 -0.28453 3 2PX 0.00000 -0.09826 -0.09826 0.20272 0.06876 4 2PY -0.09826 0.09826 0.00000 0.20272 0.06876 5 2PZ 0.09826 0.00000 0.09826 0.20272 0.09779 6 3S 0.00000 0.00000 0.00000 -1.98639 0.59381 7 3PX 0.00000 0.38963 0.38963 0.32076 -0.22404 8 3PY 0.38963 -0.38963 0.00000 0.32076 -0.22404 9 3PZ -0.38963 0.00000 -0.38963 0.32076 -0.23489 10 4XX 0.00000 -0.30079 -0.30079 0.00798 0.06159 11 4YY -0.30079 0.30079 0.00000 0.00798 0.06159 12 4ZZ 0.30079 0.00000 0.30079 0.00798 -0.09623 13 4XY -0.04587 0.00000 -0.04587 -0.01671 0.17729 14 4XZ 0.04587 -0.04587 0.00000 -0.01671 0.14788 15 4YZ 0.00000 0.04587 0.04587 -0.01671 0.14788 16 2 H 1S 0.05043 -0.05043 0.00000 0.15677 0.05621 17 2S 0.21791 -0.21791 0.00000 0.19178 -0.06495 18 3PX 0.04307 -0.07460 -0.04303 0.01232 0.04007 19 3PY 0.14037 -0.14037 0.00000 -0.00762 -0.03029 20 3PZ 0.07460 -0.04307 0.04303 0.01232 -0.01944 21 3 H 1S -0.05043 0.00000 -0.05043 0.15677 0.04364 22 2S -0.21791 0.00000 -0.21791 0.19178 -0.06272 23 3PX -0.04307 -0.04303 -0.07460 0.01232 0.11435 24 3PY -0.07460 0.04303 -0.04307 0.01232 0.11435 25 3PZ -0.14037 0.00000 -0.14037 -0.00762 0.13026 26 4 H 1S 0.00000 0.05043 0.05043 0.15677 0.05621 27 2S 0.00000 0.21791 0.21791 0.19178 -0.06495 28 3PX 0.00000 0.14037 0.14037 -0.00762 -0.03029 29 3PY -0.04303 0.07460 0.04307 0.01232 0.04007 30 3PZ 0.04303 0.04307 0.07460 0.01232 -0.01944 31 5 C 1S 0.00000 0.00000 0.00000 0.04714 -0.00023 32 2S 0.00000 0.00000 0.00000 0.11301 -0.28453 33 2PX 0.00000 0.09826 -0.09826 -0.20272 -0.06876 34 2PY -0.09826 -0.09826 0.00000 -0.20272 -0.06876 35 2PZ -0.09826 0.00000 -0.09826 0.20272 0.09779 36 3S 0.00000 0.00000 0.00000 -1.98639 0.59381 37 3PX 0.00000 -0.38963 0.38963 -0.32076 0.22404 38 3PY 0.38963 0.38963 0.00000 -0.32076 0.22404 39 3PZ 0.38963 0.00000 0.38963 0.32076 -0.23489 40 4XX 0.00000 -0.30079 0.30079 0.00798 0.06159 41 4YY 0.30079 0.30079 0.00000 0.00798 0.06159 42 4ZZ -0.30079 0.00000 -0.30079 0.00798 -0.09623 43 4XY 0.04587 0.00000 0.04587 -0.01671 0.17729 44 4XZ 0.04587 0.04587 0.00000 0.01671 -0.14788 45 4YZ 0.00000 -0.04587 0.04587 0.01671 -0.14788 46 6 H 1S -0.05043 -0.05043 0.00000 0.15677 0.05621 47 2S -0.21791 -0.21791 0.00000 0.19178 -0.06495 48 3PX 0.04307 0.07460 -0.04303 -0.01232 -0.04007 49 3PY 0.14037 0.14037 0.00000 0.00762 0.03029 50 3PZ -0.07460 -0.04307 -0.04303 0.01232 -0.01944 51 7 H 1S 0.05043 0.00000 0.05043 0.15677 0.04364 52 2S 0.21791 0.00000 0.21791 0.19178 -0.06272 53 3PX -0.04307 0.04303 -0.07460 -0.01232 -0.11435 54 3PY -0.07460 -0.04303 -0.04307 -0.01232 -0.11435 55 3PZ 0.14037 0.00000 0.14037 -0.00762 0.13026 56 8 H 1S 0.00000 0.05043 -0.05043 0.15677 0.05621 57 2S 0.00000 0.21791 -0.21791 0.19178 -0.06495 58 3PX 0.00000 -0.14037 0.14037 0.00762 0.03029 59 3PY -0.04303 -0.07460 0.04307 -0.01232 -0.04007 60 3PZ -0.04303 0.04307 -0.07460 0.01232 -0.01944 61 9 C 1S 0.00000 0.00000 0.00000 0.04714 0.00023 62 2S 0.00000 0.00000 0.00000 0.11301 0.28453 63 2PX 0.00000 -0.09826 0.09826 -0.20272 0.06876 64 2PY 0.09826 -0.09826 0.00000 0.20272 -0.06876 65 2PZ 0.09826 0.00000 -0.09826 -0.20272 0.09779 66 3S 0.00000 0.00000 0.00000 -1.98639 -0.59381 67 3PX 0.00000 0.38963 -0.38963 -0.32076 -0.22404 68 3PY -0.38963 0.38963 0.00000 0.32076 0.22404 69 3PZ -0.38963 0.00000 0.38963 -0.32076 -0.23489 70 4XX 0.00000 0.30079 -0.30079 0.00798 -0.06159 71 4YY 0.30079 -0.30079 0.00000 0.00798 -0.06159 72 4ZZ -0.30079 0.00000 0.30079 0.00798 0.09623 73 4XY -0.04587 0.00000 0.04587 0.01671 0.17729 74 4XZ -0.04587 0.04587 0.00000 -0.01671 -0.14788 75 4YZ 0.00000 0.04587 -0.04587 0.01671 0.14788 76 10 H 1S 0.00000 -0.05043 0.05043 0.15677 -0.05621 77 2S 0.00000 -0.21791 0.21791 0.19178 0.06495 78 3PX 0.00000 0.14037 -0.14037 0.00762 -0.03029 79 3PY 0.04303 -0.07460 0.04307 0.01232 -0.04007 80 3PZ 0.04303 0.04307 -0.07460 -0.01232 -0.01944 81 11 H 1S -0.05043 0.05043 0.00000 0.15677 -0.05621 82 2S -0.21791 0.21791 0.00000 0.19178 0.06495 83 3PX 0.04307 -0.07460 0.04303 -0.01232 0.04007 84 3PY -0.14037 0.14037 0.00000 -0.00762 0.03029 85 3PZ 0.07460 -0.04307 -0.04303 -0.01232 -0.01944 86 12 H 1S 0.05043 0.00000 -0.05043 0.15677 -0.04364 87 2S 0.21791 0.00000 -0.21791 0.19178 0.06272 88 3PX -0.04307 -0.04303 0.07460 -0.01232 0.11435 89 3PY 0.07460 -0.04303 -0.04307 0.01232 -0.11435 90 3PZ -0.14037 0.00000 0.14037 0.00762 0.13026 91 13 C 1S 0.00000 0.00000 0.00000 0.04714 0.00023 92 2S 0.00000 0.00000 0.00000 0.11301 0.28453 93 2PX 0.00000 0.09826 0.09826 0.20272 -0.06876 94 2PY 0.09826 0.09826 0.00000 -0.20272 0.06876 95 2PZ -0.09826 0.00000 0.09826 -0.20272 0.09779 96 3S 0.00000 0.00000 0.00000 -1.98639 -0.59381 97 3PX 0.00000 -0.38963 -0.38963 0.32076 0.22404 98 3PY -0.38963 -0.38963 0.00000 -0.32076 -0.22404 99 3PZ 0.38963 0.00000 -0.38963 -0.32076 -0.23489 100 4XX 0.00000 0.30079 0.30079 0.00798 -0.06159 101 4YY -0.30079 -0.30079 0.00000 0.00798 -0.06159 102 4ZZ 0.30079 0.00000 -0.30079 0.00798 0.09623 103 4XY 0.04587 0.00000 -0.04587 0.01671 0.17729 104 4XZ -0.04587 -0.04587 0.00000 0.01671 0.14788 105 4YZ 0.00000 -0.04587 -0.04587 -0.01671 -0.14788 106 14 H 1S -0.05043 0.00000 0.05043 0.15677 -0.04364 107 2S -0.21791 0.00000 0.21791 0.19178 0.06272 108 3PX -0.04307 0.04303 0.07460 0.01232 -0.11435 109 3PY 0.07460 0.04303 -0.04307 -0.01232 0.11435 110 3PZ 0.14037 0.00000 -0.14037 0.00762 0.13026 111 15 H 1S 0.00000 -0.05043 -0.05043 0.15677 -0.05621 112 2S 0.00000 -0.21791 -0.21791 0.19178 0.06495 113 3PX 0.00000 -0.14037 -0.14037 -0.00762 0.03029 114 3PY 0.04303 0.07460 0.04307 -0.01232 0.04007 115 3PZ -0.04303 0.04307 0.07460 -0.01232 -0.01944 116 16 H 1S 0.05043 0.05043 0.00000 0.15677 -0.05621 117 2S 0.21791 0.21791 0.00000 0.19178 0.06495 118 3PX 0.04307 0.07460 0.04303 0.01232 -0.04007 119 3PY -0.14037 -0.14037 0.00000 0.00762 -0.03029 120 3PZ -0.07460 -0.04307 0.04303 -0.01232 -0.01944 121 17 N 1S 0.00000 0.00000 0.00000 -0.15026 0.00000 122 2S 0.00000 0.00000 0.00000 -2.38184 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19221 126 3S 0.00000 0.00000 0.00000 7.08107 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43535 130 4XX 0.00000 0.00000 0.00000 -0.22782 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.22782 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.22782 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.53532 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.61880 1.61880 1.63901 1.63901 1.69271 1 1 C 1S -0.00023 -0.00023 0.00000 0.00000 0.01081 2 2S -0.28453 -0.28453 0.00000 0.00000 -0.12547 3 2PX 0.06876 0.09779 -0.03480 0.01179 0.14895 4 2PY 0.09779 0.06876 0.02762 0.02424 0.14895 5 2PZ 0.06876 0.06876 0.00719 -0.03604 0.09140 6 3S 0.59381 0.59381 0.00000 0.00000 -0.76434 7 3PX -0.22404 -0.23489 -0.09065 0.03072 0.30029 8 3PY -0.23489 -0.22404 0.07193 0.06315 0.30029 9 3PZ -0.22404 -0.22404 0.01872 -0.09387 -0.38836 10 4XX 0.06159 -0.09623 0.13478 -0.04568 -0.14261 11 4YY -0.09623 0.06159 -0.10695 -0.09389 -0.14261 12 4ZZ 0.06159 0.06159 -0.02783 0.13956 0.31998 13 4XY 0.14788 0.14788 -0.02259 0.11330 0.14833 14 4XZ 0.17729 0.14788 -0.08682 -0.07622 0.00941 15 4YZ 0.14788 0.17729 0.10941 -0.03708 0.00941 16 2 H 1S 0.04364 0.05621 0.15428 0.13543 0.14473 17 2S -0.06272 -0.06495 -0.07669 -0.06732 0.15913 18 3PX 0.11435 -0.01944 0.10553 0.06512 -0.00141 19 3PY 0.13026 -0.03029 0.12123 0.10643 0.03459 20 3PZ 0.11435 0.04007 0.07824 0.09621 0.11766 21 3 H 1S 0.05621 0.05621 0.04015 -0.20132 -0.14373 22 2S -0.06495 -0.06495 -0.01996 0.10008 -0.05473 23 3PX 0.04007 -0.01944 0.04420 -0.11586 -0.06999 24 3PY -0.01944 0.04007 0.00363 -0.12395 -0.06999 25 3PZ -0.03029 -0.03029 0.03155 -0.15820 -0.09995 26 4 H 1S 0.05621 0.04364 -0.19443 0.06589 0.14473 27 2S -0.06495 -0.06272 0.09665 -0.03275 0.15913 28 3PX -0.03029 0.13026 -0.15278 0.05178 0.03459 29 3PY -0.01944 0.11435 -0.12244 0.01966 -0.00141 30 3PZ 0.04007 0.11435 -0.10916 0.05883 0.11766 31 5 C 1S 0.00023 0.00023 0.00000 0.00000 0.01081 32 2S 0.28453 0.28453 0.00000 0.00000 -0.12547 33 2PX 0.06876 0.09779 0.03480 -0.01179 -0.14895 34 2PY 0.09779 0.06876 -0.02762 -0.02424 -0.14895 35 2PZ -0.06876 -0.06876 0.00719 -0.03604 0.09140 36 3S -0.59381 -0.59381 0.00000 0.00000 -0.76434 37 3PX -0.22404 -0.23489 0.09065 -0.03072 -0.30029 38 3PY -0.23489 -0.22404 -0.07193 -0.06315 -0.30029 39 3PZ 0.22404 0.22404 0.01872 -0.09387 -0.38836 40 4XX -0.06159 0.09623 0.13478 -0.04568 -0.14261 41 4YY 0.09623 -0.06159 -0.10695 -0.09389 -0.14261 42 4ZZ -0.06159 -0.06159 -0.02783 0.13956 0.31998 43 4XY -0.14788 -0.14788 -0.02259 0.11330 0.14833 44 4XZ 0.17729 0.14788 0.08682 0.07622 -0.00941 45 4YZ 0.14788 0.17729 -0.10941 0.03708 -0.00941 46 6 H 1S -0.04364 -0.05621 0.15428 0.13543 0.14473 47 2S 0.06272 0.06495 -0.07669 -0.06732 0.15913 48 3PX 0.11435 -0.01944 -0.10553 -0.06512 0.00141 49 3PY 0.13026 -0.03029 -0.12123 -0.10643 -0.03459 50 3PZ -0.11435 -0.04007 0.07824 0.09621 0.11766 51 7 H 1S -0.05621 -0.05621 0.04015 -0.20132 -0.14373 52 2S 0.06495 0.06495 -0.01996 0.10008 -0.05473 53 3PX 0.04007 -0.01944 -0.04420 0.11586 0.06999 54 3PY -0.01944 0.04007 -0.00363 0.12395 0.06999 55 3PZ 0.03029 0.03029 0.03155 -0.15820 -0.09995 56 8 H 1S -0.05621 -0.04364 -0.19443 0.06589 0.14473 57 2S 0.06495 0.06272 0.09665 -0.03275 0.15913 58 3PX -0.03029 0.13026 0.15278 -0.05178 -0.03459 59 3PY -0.01944 0.11435 0.12244 -0.01966 0.00141 60 3PZ -0.04007 -0.11435 -0.10916 0.05883 0.11766 61 9 C 1S -0.00023 0.00023 0.00000 0.00000 -0.01081 62 2S -0.28453 0.28453 0.00000 0.00000 0.12547 63 2PX -0.06876 0.09779 0.03480 -0.01179 0.14895 64 2PY 0.09779 -0.06876 0.02762 0.02424 -0.14895 65 2PZ -0.06876 0.06876 -0.00719 0.03604 0.09140 66 3S 0.59381 -0.59381 0.00000 0.00000 0.76434 67 3PX 0.22404 -0.23489 0.09065 -0.03072 0.30029 68 3PY -0.23489 0.22404 0.07193 0.06315 -0.30029 69 3PZ 0.22404 -0.22404 -0.01872 0.09387 -0.38836 70 4XX 0.06159 0.09623 0.13478 -0.04568 0.14261 71 4YY -0.09623 -0.06159 -0.10695 -0.09389 0.14261 72 4ZZ 0.06159 -0.06159 -0.02783 0.13956 -0.31998 73 4XY -0.14788 0.14788 0.02259 -0.11330 0.14833 74 4XZ 0.17729 -0.14788 -0.08682 -0.07622 -0.00941 75 4YZ -0.14788 0.17729 -0.10941 0.03708 0.00941 76 10 H 1S 0.05621 -0.04364 -0.19443 0.06589 -0.14473 77 2S -0.06495 0.06272 0.09665 -0.03275 -0.15913 78 3PX 0.03029 0.13026 0.15278 -0.05178 0.03459 79 3PY -0.01944 -0.11435 -0.12244 0.01966 0.00141 80 3PZ -0.04007 0.11435 0.10916 -0.05883 0.11766 81 11 H 1S 0.04364 -0.05621 0.15428 0.13543 -0.14473 82 2S -0.06272 0.06495 -0.07669 -0.06732 -0.15913 83 3PX -0.11435 -0.01944 -0.10553 -0.06512 -0.00141 84 3PY 0.13026 0.03029 0.12123 0.10643 -0.03459 85 3PZ -0.11435 0.04007 -0.07824 -0.09621 0.11766 86 12 H 1S 0.05621 -0.05621 0.04015 -0.20132 0.14373 87 2S -0.06495 0.06495 -0.01996 0.10008 0.05473 88 3PX -0.04007 -0.01944 -0.04420 0.11586 -0.06999 89 3PY -0.01944 -0.04007 0.00363 -0.12395 0.06999 90 3PZ 0.03029 -0.03029 -0.03155 0.15820 -0.09995 91 13 C 1S 0.00023 -0.00023 0.00000 0.00000 -0.01081 92 2S 0.28453 -0.28453 0.00000 0.00000 0.12547 93 2PX -0.06876 0.09779 -0.03480 0.01179 -0.14895 94 2PY 0.09779 -0.06876 -0.02762 -0.02424 0.14895 95 2PZ 0.06876 -0.06876 -0.00719 0.03604 0.09140 96 3S -0.59381 0.59381 0.00000 0.00000 0.76434 97 3PX 0.22404 -0.23489 -0.09065 0.03072 -0.30029 98 3PY -0.23489 0.22404 -0.07193 -0.06315 0.30029 99 3PZ -0.22404 0.22404 -0.01872 0.09387 -0.38836 100 4XX -0.06159 -0.09623 0.13478 -0.04568 0.14261 101 4YY 0.09623 0.06159 -0.10695 -0.09389 0.14261 102 4ZZ -0.06159 0.06159 -0.02783 0.13956 -0.31998 103 4XY 0.14788 -0.14788 0.02259 -0.11330 0.14833 104 4XZ 0.17729 -0.14788 0.08682 0.07622 0.00941 105 4YZ -0.14788 0.17729 0.10941 -0.03708 -0.00941 106 14 H 1S -0.05621 0.05621 0.04015 -0.20132 0.14373 107 2S 0.06495 -0.06495 -0.01996 0.10008 0.05473 108 3PX -0.04007 -0.01944 0.04420 -0.11586 0.06999 109 3PY -0.01944 -0.04007 -0.00363 0.12395 -0.06999 110 3PZ -0.03029 0.03029 -0.03155 0.15820 -0.09995 111 15 H 1S -0.05621 0.04364 -0.19443 0.06589 -0.14473 112 2S 0.06495 -0.06272 0.09665 -0.03275 -0.15913 113 3PX 0.03029 0.13026 -0.15278 0.05178 -0.03459 114 3PY -0.01944 -0.11435 0.12244 -0.01966 -0.00141 115 3PZ 0.04007 -0.11435 0.10916 -0.05883 0.11766 116 16 H 1S -0.04364 0.05621 0.15428 0.13543 -0.14473 117 2S 0.06272 -0.06495 -0.07669 -0.06732 -0.15913 118 3PX -0.11435 -0.01944 0.10553 0.06512 0.00141 119 3PY 0.13026 0.03029 -0.12123 -0.10643 0.03459 120 3PZ 0.11435 -0.04007 -0.07824 -0.09621 0.11766 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.19221 0.00000 0.00000 0.00000 124 2PY -0.19221 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.58763 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.43535 0.00000 0.00000 0.00000 128 3PY -0.43535 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 2.28055 130 4XX 0.00000 0.00000 0.63115 -0.21390 0.00000 131 4YY 0.00000 0.00000 -0.50082 -0.43965 0.00000 132 4ZZ 0.00000 0.00000 -0.13034 0.65354 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.13428 134 4XZ 0.53532 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.53532 0.00000 0.00000 0.00000 81 82 83 84 85 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69271 1.69271 1.82227 1.82227 1.82227 1 1 C 1S 0.01081 0.01081 0.00000 0.00000 0.00000 2 2S -0.12547 -0.12547 0.00000 0.00000 0.00000 3 2PX 0.14895 0.09140 0.03933 0.00000 0.03933 4 2PY 0.09140 0.14895 0.00000 0.03933 -0.03933 5 2PZ 0.14895 0.14895 -0.03933 -0.03933 0.00000 6 3S -0.76434 -0.76434 0.00000 0.00000 0.00000 7 3PX 0.30029 -0.38836 -0.20879 0.00000 -0.20879 8 3PY -0.38836 0.30029 0.00000 -0.20879 0.20879 9 3PZ 0.30029 0.30029 0.20879 0.20879 0.00000 10 4XX -0.14261 0.31998 0.02541 0.00000 0.02541 11 4YY 0.31998 -0.14261 0.00000 0.02541 -0.02541 12 4ZZ -0.14261 -0.14261 -0.02541 -0.02541 0.00000 13 4XY 0.00941 0.00941 -0.11330 -0.11330 0.00000 14 4XZ 0.14833 0.00941 0.00000 0.11330 -0.11330 15 4YZ 0.00941 0.14833 0.11330 0.00000 0.11330 16 2 H 1S -0.14373 0.14473 0.00000 -0.12251 0.12251 17 2S -0.05473 0.15913 0.00000 -0.06860 0.06860 18 3PX -0.06999 0.11766 0.22336 -0.18764 -0.13567 19 3PY -0.09995 0.03459 0.00000 0.06276 -0.06276 20 3PZ -0.06999 -0.00141 -0.22336 0.13567 0.18764 21 3 H 1S 0.14473 0.14473 0.12251 0.12251 0.00000 22 2S 0.15913 0.15913 0.06860 0.06860 0.00000 23 3PX -0.00141 0.11766 -0.13567 0.18764 0.22336 24 3PY 0.11766 -0.00141 0.18764 -0.13567 -0.22336 25 3PZ 0.03459 0.03459 -0.06276 -0.06276 0.00000 26 4 H 1S 0.14473 -0.14373 -0.12251 0.00000 -0.12251 27 2S 0.15913 -0.05473 -0.06860 0.00000 -0.06860 28 3PX 0.03459 -0.09995 0.06276 0.00000 0.06276 29 3PY 0.11766 -0.06999 -0.18764 0.22336 0.13567 30 3PZ -0.00141 -0.06999 0.13567 -0.22336 -0.18764 31 5 C 1S -0.01081 -0.01081 0.00000 0.00000 0.00000 32 2S 0.12547 0.12547 0.00000 0.00000 0.00000 33 2PX 0.14895 0.09140 0.03933 0.00000 -0.03933 34 2PY 0.09140 0.14895 0.00000 0.03933 0.03933 35 2PZ -0.14895 -0.14895 0.03933 0.03933 0.00000 36 3S 0.76434 0.76434 0.00000 0.00000 0.00000 37 3PX 0.30029 -0.38836 -0.20879 0.00000 0.20879 38 3PY -0.38836 0.30029 0.00000 -0.20879 -0.20879 39 3PZ -0.30029 -0.30029 -0.20879 -0.20879 0.00000 40 4XX 0.14261 -0.31998 -0.02541 0.00000 0.02541 41 4YY -0.31998 0.14261 0.00000 -0.02541 -0.02541 42 4ZZ 0.14261 0.14261 0.02541 0.02541 0.00000 43 4XY -0.00941 -0.00941 0.11330 0.11330 0.00000 44 4XZ 0.14833 0.00941 0.00000 0.11330 0.11330 45 4YZ 0.00941 0.14833 0.11330 0.00000 -0.11330 46 6 H 1S 0.14373 -0.14473 0.00000 0.12251 0.12251 47 2S 0.05473 -0.15913 0.00000 0.06860 0.06860 48 3PX -0.06999 0.11766 0.22336 -0.18764 0.13567 49 3PY -0.09995 0.03459 0.00000 0.06276 0.06276 50 3PZ 0.06999 0.00141 0.22336 -0.13567 0.18764 51 7 H 1S -0.14473 -0.14473 -0.12251 -0.12251 0.00000 52 2S -0.15913 -0.15913 -0.06860 -0.06860 0.00000 53 3PX -0.00141 0.11766 -0.13567 0.18764 -0.22336 54 3PY 0.11766 -0.00141 0.18764 -0.13567 0.22336 55 3PZ -0.03459 -0.03459 0.06276 0.06276 0.00000 56 8 H 1S -0.14473 0.14373 0.12251 0.00000 -0.12251 57 2S -0.15913 0.05473 0.06860 0.00000 -0.06860 58 3PX 0.03459 -0.09995 0.06276 0.00000 -0.06276 59 3PY 0.11766 -0.06999 -0.18764 0.22336 -0.13567 60 3PZ 0.00141 0.06999 -0.13567 0.22336 -0.18764 61 9 C 1S 0.01081 -0.01081 0.00000 0.00000 0.00000 62 2S -0.12547 0.12547 0.00000 0.00000 0.00000 63 2PX -0.14895 0.09140 -0.03933 0.00000 0.03933 64 2PY 0.09140 -0.14895 0.00000 -0.03933 0.03933 65 2PZ -0.14895 0.14895 0.03933 -0.03933 0.00000 66 3S -0.76434 0.76434 0.00000 0.00000 0.00000 67 3PX -0.30029 -0.38836 0.20879 0.00000 -0.20879 68 3PY -0.38836 -0.30029 0.00000 0.20879 -0.20879 69 3PZ -0.30029 0.30029 -0.20879 0.20879 0.00000 70 4XX -0.14261 -0.31998 0.02541 0.00000 -0.02541 71 4YY 0.31998 0.14261 0.00000 -0.02541 0.02541 72 4ZZ -0.14261 0.14261 -0.02541 0.02541 0.00000 73 4XY -0.00941 0.00941 0.11330 -0.11330 0.00000 74 4XZ 0.14833 -0.00941 0.00000 -0.11330 0.11330 75 4YZ -0.00941 0.14833 -0.11330 0.00000 0.11330 76 10 H 1S 0.14473 0.14373 -0.12251 0.00000 0.12251 77 2S 0.15913 0.05473 -0.06860 0.00000 0.06860 78 3PX -0.03459 -0.09995 -0.06276 0.00000 0.06276 79 3PY 0.11766 0.06999 -0.18764 -0.22336 -0.13567 80 3PZ 0.00141 -0.06999 -0.13567 -0.22336 -0.18764 81 11 H 1S -0.14373 -0.14473 0.00000 0.12251 -0.12251 82 2S -0.05473 -0.15913 0.00000 0.06860 -0.06860 83 3PX 0.06999 0.11766 -0.22336 -0.18764 -0.13567 84 3PY -0.09995 -0.03459 0.00000 -0.06276 0.06276 85 3PZ 0.06999 -0.00141 0.22336 0.13567 0.18764 86 12 H 1S 0.14473 -0.14473 0.12251 -0.12251 0.00000 87 2S 0.15913 -0.15913 0.06860 -0.06860 0.00000 88 3PX 0.00141 0.11766 0.13567 0.18764 0.22336 89 3PY 0.11766 0.00141 0.18764 0.13567 0.22336 90 3PZ -0.03459 0.03459 0.06276 -0.06276 0.00000 91 13 C 1S -0.01081 0.01081 0.00000 0.00000 0.00000 92 2S 0.12547 -0.12547 0.00000 0.00000 0.00000 93 2PX -0.14895 0.09140 -0.03933 0.00000 -0.03933 94 2PY 0.09140 -0.14895 0.00000 -0.03933 -0.03933 95 2PZ 0.14895 -0.14895 -0.03933 0.03933 0.00000 96 3S 0.76434 -0.76434 0.00000 0.00000 0.00000 97 3PX -0.30029 -0.38836 0.20879 0.00000 0.20879 98 3PY -0.38836 -0.30029 0.00000 0.20879 0.20879 99 3PZ 0.30029 -0.30029 0.20879 -0.20879 0.00000 100 4XX 0.14261 0.31998 -0.02541 0.00000 -0.02541 101 4YY -0.31998 -0.14261 0.00000 0.02541 0.02541 102 4ZZ 0.14261 -0.14261 0.02541 -0.02541 0.00000 103 4XY 0.00941 -0.00941 -0.11330 0.11330 0.00000 104 4XZ 0.14833 -0.00941 0.00000 -0.11330 -0.11330 105 4YZ -0.00941 0.14833 -0.11330 0.00000 -0.11330 106 14 H 1S -0.14473 0.14473 -0.12251 0.12251 0.00000 107 2S -0.15913 0.15913 -0.06860 0.06860 0.00000 108 3PX 0.00141 0.11766 0.13567 0.18764 -0.22336 109 3PY 0.11766 0.00141 0.18764 0.13567 -0.22336 110 3PZ 0.03459 -0.03459 -0.06276 0.06276 0.00000 111 15 H 1S -0.14473 -0.14373 0.12251 0.00000 0.12251 112 2S -0.15913 -0.05473 0.06860 0.00000 0.06860 113 3PX -0.03459 -0.09995 -0.06276 0.00000 -0.06276 114 3PY 0.11766 0.06999 -0.18764 -0.22336 0.13567 115 3PZ -0.00141 0.06999 0.13567 0.22336 -0.18764 116 16 H 1S 0.14373 0.14473 0.00000 -0.12251 -0.12251 117 2S 0.05473 0.15913 0.00000 -0.06860 -0.06860 118 3PX 0.06999 0.11766 -0.22336 -0.18764 0.13567 119 3PY -0.09995 -0.03459 0.00000 -0.06276 -0.06276 120 3PZ -0.06999 0.00141 -0.22336 -0.13567 0.18764 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.58763 0.00000 0.00000 0.00000 124 2PY -0.58763 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 2.28055 0.00000 0.00000 0.00000 128 3PY 2.28055 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.13428 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.13428 0.00000 0.00000 0.00000 86 87 88 89 90 (A2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.83661 1.86856 1.86856 1.86856 1.90597 1 1 C 1S 0.00000 0.01500 0.01500 0.01500 0.01772 2 2S 0.00000 -0.01683 -0.01683 -0.01683 0.04365 3 2PX 0.00000 0.07095 0.07095 -0.05172 0.07742 4 2PY 0.00000 -0.05172 0.07095 0.07095 0.07742 5 2PZ 0.00000 0.07095 -0.05172 0.07095 0.07742 6 3S 0.00000 -0.28294 -0.28294 -0.28294 -0.97646 7 3PX 0.00000 -0.02952 -0.02952 0.24723 0.37583 8 3PY 0.00000 0.24723 -0.02952 -0.02952 0.37583 9 3PZ 0.00000 -0.02952 0.24723 -0.02952 0.37583 10 4XX 0.00000 -0.02140 -0.02140 0.11291 -0.01857 11 4YY 0.00000 0.11291 -0.02140 -0.02140 -0.01857 12 4ZZ 0.00000 -0.02140 0.11291 -0.02140 -0.01857 13 4XY 0.00000 0.18685 -0.22290 0.18685 -0.27731 14 4XZ 0.00000 -0.22290 0.18685 0.18685 -0.27731 15 4YZ 0.00000 0.18685 0.18685 -0.22290 -0.27731 16 2 H 1S 0.00000 0.29835 -0.08563 -0.08563 -0.04245 17 2S 0.00000 -0.03121 -0.01637 -0.01637 0.09720 18 3PX 0.20556 0.03661 0.04261 -0.07155 -0.08699 19 3PY 0.00000 -0.22247 0.08941 0.08941 -0.05748 20 3PZ -0.20556 0.03661 -0.07155 0.04261 -0.08699 21 3 H 1S 0.00000 -0.08563 0.29835 -0.08563 -0.04245 22 2S 0.00000 -0.01637 -0.03121 -0.01637 0.09720 23 3PX -0.20556 0.04261 0.03661 -0.07155 -0.08699 24 3PY 0.20556 -0.07155 0.03661 0.04261 -0.08699 25 3PZ 0.00000 0.08941 -0.22247 0.08941 -0.05748 26 4 H 1S 0.00000 -0.08563 -0.08563 0.29835 -0.04245 27 2S 0.00000 -0.01637 -0.01637 -0.03121 0.09720 28 3PX 0.00000 0.08941 0.08941 -0.22247 -0.05748 29 3PY -0.20556 -0.07155 0.04261 0.03661 -0.08699 30 3PZ 0.20556 0.04261 -0.07155 0.03661 -0.08699 31 5 C 1S 0.00000 -0.01500 0.01500 -0.01500 0.01772 32 2S 0.00000 0.01683 -0.01683 0.01683 0.04365 33 2PX 0.00000 0.07095 -0.07095 -0.05172 -0.07742 34 2PY 0.00000 -0.05172 -0.07095 0.07095 -0.07742 35 2PZ 0.00000 -0.07095 -0.05172 -0.07095 0.07742 36 3S 0.00000 0.28294 -0.28294 0.28294 -0.97646 37 3PX 0.00000 -0.02952 0.02952 0.24723 -0.37583 38 3PY 0.00000 0.24723 0.02952 -0.02952 -0.37583 39 3PZ 0.00000 0.02952 0.24723 0.02952 0.37583 40 4XX 0.00000 0.02140 -0.02140 -0.11291 -0.01857 41 4YY 0.00000 -0.11291 -0.02140 0.02140 -0.01857 42 4ZZ 0.00000 0.02140 0.11291 0.02140 -0.01857 43 4XY 0.00000 -0.18685 -0.22290 -0.18685 -0.27731 44 4XZ 0.00000 -0.22290 -0.18685 0.18685 0.27731 45 4YZ 0.00000 0.18685 -0.18685 -0.22290 0.27731 46 6 H 1S 0.00000 -0.29835 -0.08563 0.08563 -0.04245 47 2S 0.00000 0.03121 -0.01637 0.01637 0.09720 48 3PX -0.20556 0.03661 -0.04261 -0.07155 0.08699 49 3PY 0.00000 -0.22247 -0.08941 0.08941 0.05748 50 3PZ -0.20556 -0.03661 -0.07155 -0.04261 -0.08699 51 7 H 1S 0.00000 0.08563 0.29835 0.08563 -0.04245 52 2S 0.00000 0.01637 -0.03121 0.01637 0.09720 53 3PX 0.20556 0.04261 -0.03661 -0.07155 0.08699 54 3PY -0.20556 -0.07155 -0.03661 0.04261 0.08699 55 3PZ 0.00000 -0.08941 -0.22247 -0.08941 -0.05748 56 8 H 1S 0.00000 0.08563 -0.08563 -0.29835 -0.04245 57 2S 0.00000 0.01637 -0.01637 0.03121 0.09720 58 3PX 0.00000 0.08941 -0.08941 -0.22247 0.05748 59 3PY 0.20556 -0.07155 -0.04261 0.03661 0.08699 60 3PZ 0.20556 -0.04261 -0.07155 -0.03661 -0.08699 61 9 C 1S 0.00000 0.01500 -0.01500 -0.01500 0.01772 62 2S 0.00000 -0.01683 0.01683 0.01683 0.04365 63 2PX 0.00000 -0.07095 0.07095 -0.05172 -0.07742 64 2PY 0.00000 -0.05172 -0.07095 -0.07095 0.07742 65 2PZ 0.00000 -0.07095 -0.05172 0.07095 -0.07742 66 3S 0.00000 -0.28294 0.28294 0.28294 -0.97646 67 3PX 0.00000 0.02952 -0.02952 0.24723 -0.37583 68 3PY 0.00000 0.24723 0.02952 0.02952 0.37583 69 3PZ 0.00000 0.02952 0.24723 -0.02952 -0.37583 70 4XX 0.00000 -0.02140 0.02140 -0.11291 -0.01857 71 4YY 0.00000 0.11291 0.02140 0.02140 -0.01857 72 4ZZ 0.00000 -0.02140 -0.11291 0.02140 -0.01857 73 4XY 0.00000 -0.18685 -0.22290 0.18685 0.27731 74 4XZ 0.00000 -0.22290 -0.18685 -0.18685 -0.27731 75 4YZ 0.00000 -0.18685 0.18685 -0.22290 0.27731 76 10 H 1S 0.00000 -0.08563 0.08563 -0.29835 -0.04245 77 2S 0.00000 -0.01637 0.01637 0.03121 0.09720 78 3PX 0.00000 -0.08941 0.08941 -0.22247 0.05748 79 3PY -0.20556 -0.07155 -0.04261 -0.03661 -0.08699 80 3PZ -0.20556 -0.04261 -0.07155 0.03661 0.08699 81 11 H 1S 0.00000 0.29835 0.08563 0.08563 -0.04245 82 2S 0.00000 -0.03121 0.01637 0.01637 0.09720 83 3PX -0.20556 -0.03661 0.04261 -0.07155 0.08699 84 3PY 0.00000 -0.22247 -0.08941 -0.08941 -0.05748 85 3PZ 0.20556 -0.03661 -0.07155 0.04261 0.08699 86 12 H 1S 0.00000 -0.08563 -0.29835 0.08563 -0.04245 87 2S 0.00000 -0.01637 0.03121 0.01637 0.09720 88 3PX 0.20556 -0.04261 0.03661 -0.07155 0.08699 89 3PY 0.20556 -0.07155 -0.03661 -0.04261 -0.08699 90 3PZ 0.00000 -0.08941 -0.22247 0.08941 0.05748 91 13 C 1S 0.00000 -0.01500 -0.01500 0.01500 0.01772 92 2S 0.00000 0.01683 0.01683 -0.01683 0.04365 93 2PX 0.00000 -0.07095 -0.07095 -0.05172 0.07742 94 2PY 0.00000 -0.05172 0.07095 -0.07095 -0.07742 95 2PZ 0.00000 0.07095 -0.05172 -0.07095 -0.07742 96 3S 0.00000 0.28294 0.28294 -0.28294 -0.97646 97 3PX 0.00000 0.02952 0.02952 0.24723 0.37583 98 3PY 0.00000 0.24723 -0.02952 0.02952 -0.37583 99 3PZ 0.00000 -0.02952 0.24723 0.02952 -0.37583 100 4XX 0.00000 0.02140 0.02140 0.11291 -0.01857 101 4YY 0.00000 -0.11291 0.02140 -0.02140 -0.01857 102 4ZZ 0.00000 0.02140 -0.11291 -0.02140 -0.01857 103 4XY 0.00000 0.18685 -0.22290 -0.18685 0.27731 104 4XZ 0.00000 -0.22290 0.18685 -0.18685 0.27731 105 4YZ 0.00000 -0.18685 -0.18685 -0.22290 -0.27731 106 14 H 1S 0.00000 0.08563 -0.29835 -0.08563 -0.04245 107 2S 0.00000 0.01637 0.03121 -0.01637 0.09720 108 3PX -0.20556 -0.04261 -0.03661 -0.07155 -0.08699 109 3PY -0.20556 -0.07155 0.03661 -0.04261 0.08699 110 3PZ 0.00000 0.08941 -0.22247 -0.08941 0.05748 111 15 H 1S 0.00000 0.08563 0.08563 0.29835 -0.04245 112 2S 0.00000 0.01637 0.01637 -0.03121 0.09720 113 3PX 0.00000 -0.08941 -0.08941 -0.22247 -0.05748 114 3PY 0.20556 -0.07155 0.04261 -0.03661 0.08699 115 3PZ -0.20556 0.04261 -0.07155 -0.03661 0.08699 116 16 H 1S 0.00000 -0.29835 0.08563 -0.08563 -0.04245 117 2S 0.00000 0.03121 0.01637 -0.01637 0.09720 118 3PX 0.20556 -0.03661 -0.04261 -0.07155 -0.08699 119 3PY 0.00000 -0.22247 0.08941 -0.08941 0.05748 120 3PZ 0.20556 0.03661 -0.07155 -0.04261 0.08699 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 -0.20264 122 2S 0.00000 0.00000 0.00000 0.00000 -0.43615 123 2PX 0.00000 0.00000 0.00000 -0.16963 0.00000 124 2PY 0.00000 -0.16963 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.16963 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 4.27735 127 3PX 0.00000 0.00000 0.00000 0.51148 0.00000 128 3PY 0.00000 0.51148 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.51148 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.23388 131 4YY 0.00000 0.00000 0.00000 0.00000 -0.23388 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.23388 133 4XY 0.00000 0.00000 0.01258 0.00000 0.00000 134 4XZ 0.00000 0.01258 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.01258 0.00000 91 92 93 94 95 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 1.91323 1.91323 1.91323 1.92365 1.92365 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.08107 -0.08107 -0.04887 -0.06860 4 2PY -0.08107 0.00000 0.08107 -0.03497 0.07662 5 2PZ 0.08107 0.08107 0.00000 0.08384 -0.00803 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.41580 0.41580 0.14139 0.19845 8 3PY 0.41580 0.00000 -0.41580 0.10117 -0.22167 9 3PZ -0.41580 -0.41580 0.00000 -0.24255 0.02322 10 4XX 0.00000 -0.06987 -0.06987 -0.03762 -0.05280 11 4YY -0.06987 0.00000 0.06987 -0.02692 0.05898 12 4ZZ 0.06987 0.06987 0.00000 0.06454 -0.00618 13 4XY 0.21446 0.21446 0.00000 0.21382 -0.02047 14 4XZ -0.21446 0.00000 0.21446 -0.08918 0.19541 15 4YZ 0.00000 -0.21446 -0.21446 -0.12464 -0.17494 16 2 H 1S 0.29299 0.00000 -0.29299 0.09229 -0.20222 17 2S 0.03580 0.00000 -0.03580 0.00241 -0.00529 18 3PX -0.08633 0.01719 -0.18177 -0.10507 -0.05454 19 3PY -0.12254 0.00000 0.12254 -0.10982 0.24063 20 3PZ 0.18177 -0.01719 0.08633 0.11005 0.04364 21 3 H 1S -0.29299 -0.29299 0.00000 -0.22127 0.02118 22 2S -0.03580 -0.03580 0.00000 -0.00579 0.00055 23 3PX 0.08633 -0.18177 0.01719 -0.01723 -0.11712 24 3PY -0.18177 0.08633 -0.01719 0.00531 0.11826 25 3PZ 0.12254 0.12254 0.00000 0.26330 -0.02521 26 4 H 1S 0.00000 0.29299 0.29299 0.12898 0.18104 27 2S 0.00000 0.03580 0.03580 0.00338 0.00474 28 3PX 0.00000 -0.12254 -0.12254 -0.15348 -0.21542 29 3PY 0.01719 -0.08633 0.18177 -0.09282 0.07348 30 3PZ -0.01719 0.18177 -0.08633 0.09977 -0.06373 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.08107 0.08107 0.04887 0.06860 34 2PY -0.08107 0.00000 -0.08107 0.03497 -0.07662 35 2PZ -0.08107 -0.08107 0.00000 0.08384 -0.00803 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.41580 -0.41580 -0.14139 -0.19845 38 3PY 0.41580 0.00000 0.41580 -0.10117 0.22167 39 3PZ 0.41580 0.41580 0.00000 -0.24255 0.02322 40 4XX 0.00000 0.06987 -0.06987 -0.03762 -0.05280 41 4YY 0.06987 0.00000 0.06987 -0.02692 0.05898 42 4ZZ -0.06987 -0.06987 0.00000 0.06454 -0.00618 43 4XY -0.21446 -0.21446 0.00000 0.21382 -0.02047 44 4XZ -0.21446 0.00000 -0.21446 0.08918 -0.19541 45 4YZ 0.00000 -0.21446 0.21446 0.12464 0.17494 46 6 H 1S -0.29299 0.00000 -0.29299 0.09229 -0.20222 47 2S -0.03580 0.00000 -0.03580 0.00241 -0.00529 48 3PX -0.08633 0.01719 0.18177 0.10507 0.05454 49 3PY -0.12254 0.00000 -0.12254 0.10982 -0.24063 50 3PZ -0.18177 0.01719 0.08633 0.11005 0.04364 51 7 H 1S 0.29299 0.29299 0.00000 -0.22127 0.02118 52 2S 0.03580 0.03580 0.00000 -0.00579 0.00055 53 3PX 0.08633 -0.18177 -0.01719 0.01723 0.11712 54 3PY -0.18177 0.08633 0.01719 -0.00531 -0.11826 55 3PZ -0.12254 -0.12254 0.00000 0.26330 -0.02521 56 8 H 1S 0.00000 -0.29299 0.29299 0.12898 0.18104 57 2S 0.00000 -0.03580 0.03580 0.00338 0.00474 58 3PX 0.00000 -0.12254 0.12254 0.15348 0.21542 59 3PY 0.01719 -0.08633 -0.18177 0.09282 -0.07348 60 3PZ 0.01719 -0.18177 -0.08633 0.09977 -0.06373 61 9 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 0.08107 -0.08107 0.04887 0.06860 64 2PY 0.08107 0.00000 -0.08107 -0.03497 0.07662 65 2PZ 0.08107 -0.08107 0.00000 -0.08384 0.00803 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.41580 0.41580 -0.14139 -0.19845 68 3PY -0.41580 0.00000 0.41580 0.10117 -0.22167 69 3PZ -0.41580 0.41580 0.00000 0.24255 -0.02322 70 4XX 0.00000 -0.06987 0.06987 -0.03762 -0.05280 71 4YY 0.06987 0.00000 -0.06987 -0.02692 0.05898 72 4ZZ -0.06987 0.06987 0.00000 0.06454 -0.00618 73 4XY 0.21446 -0.21446 0.00000 -0.21382 0.02047 74 4XZ 0.21446 0.00000 -0.21446 -0.08918 0.19541 75 4YZ 0.00000 0.21446 -0.21446 0.12464 0.17494 76 10 H 1S 0.00000 0.29299 -0.29299 0.12898 0.18104 77 2S 0.00000 0.03580 -0.03580 0.00338 0.00474 78 3PX 0.00000 0.12254 -0.12254 0.15348 0.21542 79 3PY -0.01719 -0.08633 -0.18177 -0.09282 0.07348 80 3PZ -0.01719 -0.18177 -0.08633 -0.09977 0.06373 81 11 H 1S -0.29299 0.00000 0.29299 0.09229 -0.20222 82 2S -0.03580 0.00000 0.03580 0.00241 -0.00529 83 3PX -0.08633 -0.01719 -0.18177 0.10507 0.05454 84 3PY 0.12254 0.00000 -0.12254 -0.10982 0.24063 85 3PZ 0.18177 0.01719 0.08633 -0.11005 -0.04364 86 12 H 1S 0.29299 -0.29299 0.00000 -0.22127 0.02118 87 2S 0.03580 -0.03580 0.00000 -0.00579 0.00055 88 3PX 0.08633 0.18177 0.01719 0.01723 0.11712 89 3PY 0.18177 0.08633 0.01719 0.00531 0.11826 90 3PZ 0.12254 -0.12254 0.00000 -0.26330 0.02521 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.08107 0.08107 -0.04887 -0.06860 94 2PY 0.08107 0.00000 0.08107 0.03497 -0.07662 95 2PZ -0.08107 0.08107 0.00000 -0.08384 0.00803 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.41580 -0.41580 0.14139 0.19845 98 3PY -0.41580 0.00000 -0.41580 -0.10117 0.22167 99 3PZ 0.41580 -0.41580 0.00000 0.24255 -0.02322 100 4XX 0.00000 0.06987 0.06987 -0.03762 -0.05280 101 4YY -0.06987 0.00000 -0.06987 -0.02692 0.05898 102 4ZZ 0.06987 -0.06987 0.00000 0.06454 -0.00618 103 4XY -0.21446 0.21446 0.00000 -0.21382 0.02047 104 4XZ 0.21446 0.00000 0.21446 0.08918 -0.19541 105 4YZ 0.00000 0.21446 0.21446 -0.12464 -0.17494 106 14 H 1S -0.29299 0.29299 0.00000 -0.22127 0.02118 107 2S -0.03580 0.03580 0.00000 -0.00579 0.00055 108 3PX 0.08633 0.18177 -0.01719 -0.01723 -0.11712 109 3PY 0.18177 0.08633 -0.01719 -0.00531 -0.11826 110 3PZ -0.12254 0.12254 0.00000 -0.26330 0.02521 111 15 H 1S 0.00000 -0.29299 -0.29299 0.12898 0.18104 112 2S 0.00000 -0.03580 -0.03580 0.00338 0.00474 113 3PX 0.00000 0.12254 0.12254 -0.15348 -0.21542 114 3PY -0.01719 -0.08633 0.18177 0.09282 -0.07348 115 3PZ 0.01719 0.18177 -0.08633 -0.09977 0.06373 116 16 H 1S 0.29299 0.00000 0.29299 0.09229 -0.20222 117 2S 0.03580 0.00000 0.03580 0.00241 -0.00529 118 3PX -0.08633 -0.01719 0.18177 -0.10507 -0.05454 119 3PY 0.12254 0.00000 0.12254 0.10982 -0.24063 120 3PZ -0.18177 -0.01719 0.08633 -0.11005 -0.04364 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.05080 0.07131 131 4YY 0.00000 0.00000 0.00000 0.03635 -0.07965 132 4ZZ 0.00000 0.00000 0.00000 -0.08715 0.00834 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 2.10497 2.10497 2.10497 2.21823 2.21823 1 1 C 1S 0.02153 0.02153 0.02153 0.00000 0.00000 2 2S -0.15422 -0.15422 -0.15422 0.00000 0.00000 3 2PX 0.12195 0.12195 0.04287 0.00000 -0.02476 4 2PY 0.12195 0.04287 0.12195 -0.02476 0.02476 5 2PZ 0.04287 0.12195 0.12195 0.02476 0.00000 6 3S -0.46422 -0.46422 -0.46422 0.00000 0.00000 7 3PX 0.38660 0.38660 0.04481 0.00000 0.36653 8 3PY 0.38660 0.04481 0.38660 0.36653 -0.36653 9 3PZ 0.04481 0.38660 0.38660 -0.36653 0.00000 10 4XX -0.11206 -0.11206 0.24771 0.00000 -0.20751 11 4YY -0.11206 0.24771 -0.11206 -0.20751 0.20751 12 4ZZ 0.24771 -0.11206 -0.11206 0.20751 0.00000 13 4XY -0.21913 -0.06262 -0.06262 -0.14448 0.00000 14 4XZ -0.06262 -0.21913 -0.06262 0.14448 -0.14448 15 4YZ -0.06262 -0.06262 -0.21913 0.00000 0.14448 16 2 H 1S -0.01160 -0.01197 -0.01160 -0.03242 0.03242 17 2S 0.04341 -0.16276 0.04341 0.31591 -0.31591 18 3PX -0.22427 0.05824 -0.06530 -0.20769 0.09611 19 3PY -0.16428 0.07212 -0.16428 -0.22243 0.22243 20 3PZ -0.06530 0.05824 -0.22427 -0.09611 0.20769 21 3 H 1S -0.01197 -0.01160 -0.01160 0.03242 0.00000 22 2S -0.16276 0.04341 0.04341 -0.31591 0.00000 23 3PX 0.05824 -0.22427 -0.06530 0.20769 -0.11903 24 3PY 0.05824 -0.06530 -0.22427 0.09611 0.11903 25 3PZ 0.07212 -0.16428 -0.16428 0.22243 0.00000 26 4 H 1S -0.01160 -0.01160 -0.01197 0.00000 -0.03242 27 2S 0.04341 0.04341 -0.16276 0.00000 0.31591 28 3PX -0.16428 -0.16428 0.07212 0.00000 -0.22243 29 3PY -0.22427 -0.06530 0.05824 -0.11903 -0.09611 30 3PZ -0.06530 -0.22427 0.05824 0.11903 -0.20769 31 5 C 1S 0.02153 -0.02153 -0.02153 0.00000 0.00000 32 2S -0.15422 0.15422 0.15422 0.00000 0.00000 33 2PX -0.12195 0.12195 0.04287 0.00000 0.02476 34 2PY -0.12195 0.04287 0.12195 -0.02476 -0.02476 35 2PZ 0.04287 -0.12195 -0.12195 -0.02476 0.00000 36 3S -0.46422 0.46422 0.46422 0.00000 0.00000 37 3PX -0.38660 0.38660 0.04481 0.00000 -0.36653 38 3PY -0.38660 0.04481 0.38660 0.36653 0.36653 39 3PZ 0.04481 -0.38660 -0.38660 0.36653 0.00000 40 4XX -0.11206 0.11206 -0.24771 0.00000 -0.20751 41 4YY -0.11206 -0.24771 0.11206 0.20751 0.20751 42 4ZZ 0.24771 0.11206 0.11206 -0.20751 0.00000 43 4XY -0.21913 0.06262 0.06262 0.14448 0.00000 44 4XZ 0.06262 -0.21913 -0.06262 0.14448 0.14448 45 4YZ 0.06262 -0.06262 -0.21913 0.00000 -0.14448 46 6 H 1S -0.01160 0.01197 0.01160 0.03242 0.03242 47 2S 0.04341 0.16276 -0.04341 -0.31591 -0.31591 48 3PX 0.22427 0.05824 -0.06530 -0.20769 -0.09611 49 3PY 0.16428 0.07212 -0.16428 -0.22243 -0.22243 50 3PZ -0.06530 -0.05824 0.22427 0.09611 0.20769 51 7 H 1S -0.01197 0.01160 0.01160 -0.03242 0.00000 52 2S -0.16276 -0.04341 -0.04341 0.31591 0.00000 53 3PX -0.05824 -0.22427 -0.06530 0.20769 0.11903 54 3PY -0.05824 -0.06530 -0.22427 0.09611 -0.11903 55 3PZ 0.07212 0.16428 0.16428 -0.22243 0.00000 56 8 H 1S -0.01160 0.01160 0.01197 0.00000 -0.03242 57 2S 0.04341 -0.04341 0.16276 0.00000 0.31591 58 3PX 0.16428 -0.16428 0.07212 0.00000 0.22243 59 3PY 0.22427 -0.06530 0.05824 -0.11903 0.09611 60 3PZ -0.06530 0.22427 -0.05824 -0.11903 -0.20769 61 9 C 1S -0.02153 0.02153 -0.02153 0.00000 0.00000 62 2S 0.15422 -0.15422 0.15422 0.00000 0.00000 63 2PX 0.12195 -0.12195 0.04287 0.00000 -0.02476 64 2PY -0.12195 0.04287 -0.12195 0.02476 -0.02476 65 2PZ 0.04287 -0.12195 0.12195 0.02476 0.00000 66 3S 0.46422 -0.46422 0.46422 0.00000 0.00000 67 3PX 0.38660 -0.38660 0.04481 0.00000 0.36653 68 3PY -0.38660 0.04481 -0.38660 -0.36653 0.36653 69 3PZ 0.04481 -0.38660 0.38660 -0.36653 0.00000 70 4XX 0.11206 -0.11206 -0.24771 0.00000 0.20751 71 4YY 0.11206 0.24771 0.11206 0.20751 -0.20751 72 4ZZ -0.24771 -0.11206 0.11206 -0.20751 0.00000 73 4XY -0.21913 0.06262 -0.06262 -0.14448 0.00000 74 4XZ 0.06262 -0.21913 0.06262 -0.14448 0.14448 75 4YZ -0.06262 0.06262 -0.21913 0.00000 0.14448 76 10 H 1S 0.01160 -0.01160 0.01197 0.00000 0.03242 77 2S -0.04341 0.04341 0.16276 0.00000 -0.31591 78 3PX -0.16428 0.16428 0.07212 0.00000 -0.22243 79 3PY 0.22427 -0.06530 -0.05824 0.11903 0.09611 80 3PZ -0.06530 0.22427 0.05824 0.11903 -0.20769 81 11 H 1S 0.01160 -0.01197 0.01160 0.03242 -0.03242 82 2S -0.04341 -0.16276 -0.04341 -0.31591 0.31591 83 3PX -0.22427 -0.05824 -0.06530 -0.20769 0.09611 84 3PY 0.16428 0.07212 0.16428 0.22243 -0.22243 85 3PZ -0.06530 -0.05824 -0.22427 -0.09611 0.20769 86 12 H 1S 0.01197 -0.01160 0.01160 -0.03242 0.00000 87 2S 0.16276 0.04341 -0.04341 0.31591 0.00000 88 3PX 0.05824 0.22427 -0.06530 0.20769 -0.11903 89 3PY -0.05824 -0.06530 0.22427 -0.09611 -0.11903 90 3PZ 0.07212 0.16428 -0.16428 0.22243 0.00000 91 13 C 1S -0.02153 -0.02153 0.02153 0.00000 0.00000 92 2S 0.15422 0.15422 -0.15422 0.00000 0.00000 93 2PX -0.12195 -0.12195 0.04287 0.00000 0.02476 94 2PY 0.12195 0.04287 -0.12195 0.02476 0.02476 95 2PZ 0.04287 0.12195 -0.12195 -0.02476 0.00000 96 3S 0.46422 0.46422 -0.46422 0.00000 0.00000 97 3PX -0.38660 -0.38660 0.04481 0.00000 -0.36653 98 3PY 0.38660 0.04481 -0.38660 -0.36653 -0.36653 99 3PZ 0.04481 0.38660 -0.38660 0.36653 0.00000 100 4XX 0.11206 0.11206 0.24771 0.00000 0.20751 101 4YY 0.11206 -0.24771 -0.11206 -0.20751 -0.20751 102 4ZZ -0.24771 0.11206 -0.11206 0.20751 0.00000 103 4XY -0.21913 -0.06262 0.06262 0.14448 0.00000 104 4XZ -0.06262 -0.21913 0.06262 -0.14448 -0.14448 105 4YZ 0.06262 0.06262 -0.21913 0.00000 -0.14448 106 14 H 1S 0.01197 0.01160 -0.01160 0.03242 0.00000 107 2S 0.16276 -0.04341 0.04341 -0.31591 0.00000 108 3PX -0.05824 0.22427 -0.06530 0.20769 0.11903 109 3PY 0.05824 -0.06530 0.22427 -0.09611 0.11903 110 3PZ 0.07212 -0.16428 0.16428 -0.22243 0.00000 111 15 H 1S 0.01160 0.01160 -0.01197 0.00000 0.03242 112 2S -0.04341 -0.04341 -0.16276 0.00000 -0.31591 113 3PX 0.16428 0.16428 0.07212 0.00000 0.22243 114 3PY -0.22427 -0.06530 -0.05824 0.11903 -0.09611 115 3PZ -0.06530 -0.22427 -0.05824 -0.11903 -0.20769 116 16 H 1S 0.01160 0.01197 -0.01160 -0.03242 -0.03242 117 2S -0.04341 0.16276 0.04341 0.31591 0.31591 118 3PX 0.22427 -0.05824 -0.06530 -0.20769 -0.09611 119 3PY -0.16428 0.07212 0.16428 0.22243 0.22243 120 3PZ -0.06530 0.05824 0.22427 0.09611 0.20769 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.03735 0.00000 0.00000 124 2PY 0.00000 0.03735 0.00000 0.00000 0.00000 125 2PZ 0.03735 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 1.48592 0.00000 0.00000 128 3PY 0.00000 1.48592 0.00000 0.00000 0.00000 129 3PZ 1.48592 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.45562 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.45562 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.45562 0.00000 0.00000 101 102 103 104 105 (T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21823 2.40723 2.40723 2.44143 2.44143 1 1 C 1S 0.00000 0.00000 0.00000 -0.03647 -0.03647 2 2S 0.00000 0.00000 0.00000 -0.36430 -0.36430 3 2PX -0.02476 0.03784 -0.09588 -0.04694 -0.04694 4 2PY 0.00000 0.06411 0.08071 -0.04694 -0.01295 5 2PZ 0.02476 -0.10195 0.01517 -0.01295 -0.04694 6 3S 0.00000 0.00000 0.00000 1.11489 1.11489 7 3PX 0.36653 0.08246 -0.20891 -0.18062 -0.18062 8 3PY 0.00000 0.13969 0.17587 -0.18062 -0.78767 9 3PZ -0.36653 -0.22215 0.03304 -0.78767 -0.18062 10 4XX -0.20751 0.00077 -0.00194 0.02600 0.02600 11 4YY 0.00000 0.00130 0.00164 0.02600 0.07415 12 4ZZ 0.20751 -0.00207 0.00031 0.07415 0.02600 13 4XY -0.14448 -0.19829 0.02949 -0.10520 0.11832 14 4XZ 0.00000 0.12469 0.15698 0.11832 -0.10520 15 4YZ 0.14448 0.07360 -0.18647 0.11832 0.11832 16 2 H 1S 0.00000 -0.02863 -0.03605 -0.06203 -0.10588 17 2S 0.00000 0.17134 0.21571 0.10713 -0.30687 18 3PX -0.11903 -0.26325 0.04643 -0.08769 0.17840 19 3PY 0.00000 -0.01177 -0.01482 0.08900 0.23100 20 3PZ 0.11903 0.10480 -0.24592 0.22227 0.17840 21 3 H 1S 0.03242 0.04554 -0.00677 -0.10588 -0.06203 22 2S -0.31591 -0.27248 0.04053 -0.30687 0.10713 23 3PX 0.09611 0.16057 0.21372 0.17840 -0.08769 24 3PY 0.20769 0.09141 -0.25120 0.17840 0.22227 25 3PZ 0.22243 0.01872 -0.00278 0.23100 0.08900 26 4 H 1S -0.03242 -0.01690 0.04282 -0.06203 -0.06203 27 2S 0.31591 0.10114 -0.25624 0.10713 0.10713 28 3PX -0.22243 -0.00695 0.01760 0.08900 0.08900 29 3PY -0.20769 -0.26537 0.03220 -0.08769 0.22227 30 3PZ -0.09611 0.17184 0.20477 0.22227 -0.08769 31 5 C 1S 0.00000 0.00000 0.00000 -0.03647 0.03647 32 2S 0.00000 0.00000 0.00000 -0.36430 0.36430 33 2PX -0.02476 -0.03784 0.09588 0.04694 -0.04694 34 2PY 0.00000 -0.06411 -0.08071 0.04694 -0.01295 35 2PZ -0.02476 -0.10195 0.01517 -0.01295 0.04694 36 3S 0.00000 0.00000 0.00000 1.11489 -1.11489 37 3PX 0.36653 -0.08246 0.20891 0.18062 -0.18062 38 3PY 0.00000 -0.13969 -0.17587 0.18062 -0.78767 39 3PZ 0.36653 -0.22215 0.03304 -0.78767 0.18062 40 4XX 0.20751 0.00077 -0.00194 0.02600 -0.02600 41 4YY 0.00000 0.00130 0.00164 0.02600 -0.07415 42 4ZZ -0.20751 -0.00207 0.00031 0.07415 -0.02600 43 4XY 0.14448 -0.19829 0.02949 -0.10520 -0.11832 44 4XZ 0.00000 -0.12469 -0.15698 -0.11832 -0.10520 45 4YZ 0.14448 -0.07360 0.18647 -0.11832 0.11832 46 6 H 1S 0.00000 -0.02863 -0.03605 -0.06203 0.10588 47 2S 0.00000 0.17134 0.21571 0.10713 0.30687 48 3PX -0.11903 0.26325 -0.04643 0.08769 0.17840 49 3PY 0.00000 0.01177 0.01482 -0.08900 0.23100 50 3PZ -0.11903 0.10480 -0.24592 0.22227 -0.17840 51 7 H 1S -0.03242 0.04554 -0.00677 -0.10588 0.06203 52 2S 0.31591 -0.27248 0.04053 -0.30687 -0.10713 53 3PX 0.09611 -0.16057 -0.21372 -0.17840 -0.08769 54 3PY 0.20769 -0.09141 0.25120 -0.17840 0.22227 55 3PZ -0.22243 0.01872 -0.00278 0.23100 -0.08900 56 8 H 1S 0.03242 -0.01690 0.04282 -0.06203 0.06203 57 2S -0.31591 0.10114 -0.25624 0.10713 -0.10713 58 3PX -0.22243 0.00695 -0.01760 -0.08900 0.08900 59 3PY -0.20769 0.26537 -0.03220 0.08769 0.22227 60 3PZ 0.09611 0.17184 0.20477 0.22227 0.08769 61 9 C 1S 0.00000 0.00000 0.00000 0.03647 -0.03647 62 2S 0.00000 0.00000 0.00000 0.36430 -0.36430 63 2PX 0.02476 -0.03784 0.09588 -0.04694 0.04694 64 2PY 0.00000 0.06411 0.08071 0.04694 -0.01295 65 2PZ -0.02476 0.10195 -0.01517 -0.01295 0.04694 66 3S 0.00000 0.00000 0.00000 -1.11489 1.11489 67 3PX -0.36653 -0.08246 0.20891 -0.18062 0.18062 68 3PY 0.00000 0.13969 0.17587 0.18062 -0.78767 69 3PZ 0.36653 0.22215 -0.03304 -0.78767 0.18062 70 4XX -0.20751 0.00077 -0.00194 -0.02600 0.02600 71 4YY 0.00000 0.00130 0.00164 -0.02600 0.07415 72 4ZZ 0.20751 -0.00207 0.00031 -0.07415 0.02600 73 4XY 0.14448 0.19829 -0.02949 -0.10520 -0.11832 74 4XZ 0.00000 0.12469 0.15698 -0.11832 -0.10520 75 4YZ -0.14448 -0.07360 0.18647 0.11832 -0.11832 76 10 H 1S -0.03242 -0.01690 0.04282 0.06203 -0.06203 77 2S 0.31591 0.10114 -0.25624 -0.10713 0.10713 78 3PX 0.22243 0.00695 -0.01760 0.08900 -0.08900 79 3PY -0.20769 -0.26537 0.03220 0.08769 0.22227 80 3PZ 0.09611 -0.17184 -0.20477 0.22227 0.08769 81 11 H 1S 0.00000 -0.02863 -0.03605 0.06203 -0.10588 82 2S 0.00000 0.17134 0.21571 -0.10713 -0.30687 83 3PX 0.11903 0.26325 -0.04643 -0.08769 -0.17840 84 3PY 0.00000 -0.01177 -0.01482 -0.08900 0.23100 85 3PZ -0.11903 -0.10480 0.24592 0.22227 -0.17840 86 12 H 1S 0.03242 0.04554 -0.00677 0.10588 -0.06203 87 2S -0.31591 -0.27248 0.04053 0.30687 0.10713 88 3PX -0.09611 -0.16057 -0.21372 0.17840 0.08769 89 3PY 0.20769 0.09141 -0.25120 -0.17840 0.22227 90 3PZ -0.22243 -0.01872 0.00278 0.23100 -0.08900 91 13 C 1S 0.00000 0.00000 0.00000 0.03647 0.03647 92 2S 0.00000 0.00000 0.00000 0.36430 0.36430 93 2PX 0.02476 0.03784 -0.09588 0.04694 0.04694 94 2PY 0.00000 -0.06411 -0.08071 -0.04694 -0.01295 95 2PZ 0.02476 0.10195 -0.01517 -0.01295 -0.04694 96 3S 0.00000 0.00000 0.00000 -1.11489 -1.11489 97 3PX -0.36653 0.08246 -0.20891 0.18062 0.18062 98 3PY 0.00000 -0.13969 -0.17587 -0.18062 -0.78767 99 3PZ -0.36653 0.22215 -0.03304 -0.78767 -0.18062 100 4XX 0.20751 0.00077 -0.00194 -0.02600 -0.02600 101 4YY 0.00000 0.00130 0.00164 -0.02600 -0.07415 102 4ZZ -0.20751 -0.00207 0.00031 -0.07415 -0.02600 103 4XY -0.14448 0.19829 -0.02949 -0.10520 0.11832 104 4XZ 0.00000 -0.12469 -0.15698 0.11832 -0.10520 105 4YZ -0.14448 0.07360 -0.18647 -0.11832 -0.11832 106 14 H 1S -0.03242 0.04554 -0.00677 0.10588 0.06203 107 2S 0.31591 -0.27248 0.04053 0.30687 -0.10713 108 3PX -0.09611 0.16057 0.21372 -0.17840 0.08769 109 3PY 0.20769 -0.09141 0.25120 0.17840 0.22227 110 3PZ 0.22243 -0.01872 0.00278 0.23100 0.08900 111 15 H 1S 0.03242 -0.01690 0.04282 0.06203 0.06203 112 2S -0.31591 0.10114 -0.25624 -0.10713 -0.10713 113 3PX 0.22243 -0.00695 0.01760 -0.08900 -0.08900 114 3PY -0.20769 0.26537 -0.03220 -0.08769 0.22227 115 3PZ -0.09611 -0.17184 -0.20477 0.22227 -0.08769 116 16 H 1S 0.00000 -0.02863 -0.03605 0.06203 0.10588 117 2S 0.00000 0.17134 0.21571 -0.10713 0.30687 118 3PX 0.11903 -0.26325 0.04643 0.08769 -0.17840 119 3PY 0.00000 0.01177 0.01482 0.08900 0.23100 120 3PZ 0.11903 -0.10480 0.24592 0.22227 0.17840 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.08569 125 2PZ 0.00000 0.00000 0.00000 -0.08569 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.71845 129 3PZ 0.00000 0.00000 0.00000 -0.71845 0.00000 130 4XX 0.00000 -0.20086 0.50889 0.00000 0.00000 131 4YY 0.00000 -0.34028 -0.42839 0.00000 0.00000 132 4ZZ 0.00000 0.54114 -0.08049 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.60900 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.60900 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44143 2.47240 2.47843 2.47843 2.47843 1 1 C 1S -0.03647 -0.01236 0.02493 0.02493 0.02493 2 2S -0.36430 0.01408 -0.08759 -0.08759 -0.08759 3 2PX -0.01295 0.01474 0.06446 0.00596 0.06446 4 2PY -0.04694 0.01474 0.00596 0.06446 0.06446 5 2PZ -0.04694 0.01474 0.06446 0.06446 0.00596 6 3S 1.11489 0.13526 -0.52727 -0.52727 -0.52727 7 3PX -0.78767 0.17039 -0.01755 -0.00954 -0.01755 8 3PY -0.18062 0.17039 -0.00954 -0.01755 -0.01755 9 3PZ -0.18062 0.17039 -0.01755 -0.01755 -0.00954 10 4XX 0.07415 -0.01470 -0.08167 0.18747 -0.08167 11 4YY 0.02600 -0.01470 0.18747 -0.08167 -0.08167 12 4ZZ 0.02600 -0.01470 -0.08167 -0.08167 0.18747 13 4XY 0.11832 0.16348 -0.23928 -0.23928 -0.13859 14 4XZ 0.11832 0.16348 -0.13859 -0.23928 -0.23928 15 4YZ -0.10520 0.16348 -0.23928 -0.13859 -0.23928 16 2 H 1S -0.06203 0.02087 -0.03181 0.01529 0.01529 17 2S 0.10713 -0.08894 0.14827 0.09142 0.09142 18 3PX 0.22227 -0.11393 0.09167 -0.06810 0.15110 19 3PY 0.08900 -0.26791 0.20750 0.22024 0.22024 20 3PZ -0.08769 -0.11393 0.09167 0.15110 -0.06810 21 3 H 1S -0.06203 0.02087 0.01529 0.01529 -0.03181 22 2S 0.10713 -0.08894 0.09142 0.09142 0.14827 23 3PX 0.22227 -0.11393 0.15110 -0.06810 0.09167 24 3PY -0.08769 -0.11393 -0.06810 0.15110 0.09167 25 3PZ 0.08900 -0.26791 0.22024 0.22024 0.20750 26 4 H 1S -0.10588 0.02087 0.01529 -0.03181 0.01529 27 2S -0.30687 -0.08894 0.09142 0.14827 0.09142 28 3PX 0.23100 -0.26791 0.22024 0.20750 0.22024 29 3PY 0.17840 -0.11393 -0.06810 0.09167 0.15110 30 3PZ 0.17840 -0.11393 0.15110 0.09167 -0.06810 31 5 C 1S 0.03647 -0.01236 -0.02493 -0.02493 0.02493 32 2S 0.36430 0.01408 0.08759 0.08759 -0.08759 33 2PX -0.01295 -0.01474 0.06446 0.00596 -0.06446 34 2PY -0.04694 -0.01474 0.00596 0.06446 -0.06446 35 2PZ 0.04694 0.01474 -0.06446 -0.06446 0.00596 36 3S -1.11489 0.13526 0.52727 0.52727 -0.52727 37 3PX -0.78767 -0.17039 -0.01755 -0.00954 0.01755 38 3PY -0.18062 -0.17039 -0.00954 -0.01755 0.01755 39 3PZ 0.18062 0.17039 0.01755 0.01755 -0.00954 40 4XX -0.07415 -0.01470 0.08167 -0.18747 -0.08167 41 4YY -0.02600 -0.01470 -0.18747 0.08167 -0.08167 42 4ZZ -0.02600 -0.01470 0.08167 0.08167 0.18747 43 4XY -0.11832 0.16348 0.23928 0.23928 -0.13859 44 4XZ 0.11832 -0.16348 -0.13859 -0.23928 0.23928 45 4YZ -0.10520 -0.16348 -0.23928 -0.13859 0.23928 46 6 H 1S 0.06203 0.02087 0.03181 -0.01529 0.01529 47 2S -0.10713 -0.08894 -0.14827 -0.09142 0.09142 48 3PX 0.22227 0.11393 0.09167 -0.06810 -0.15110 49 3PY 0.08900 0.26791 0.20750 0.22024 -0.22024 50 3PZ 0.08769 -0.11393 -0.09167 -0.15110 -0.06810 51 7 H 1S 0.06203 0.02087 -0.01529 -0.01529 -0.03181 52 2S -0.10713 -0.08894 -0.09142 -0.09142 0.14827 53 3PX 0.22227 0.11393 0.15110 -0.06810 -0.09167 54 3PY -0.08769 0.11393 -0.06810 0.15110 -0.09167 55 3PZ -0.08900 -0.26791 -0.22024 -0.22024 0.20750 56 8 H 1S 0.10588 0.02087 -0.01529 0.03181 0.01529 57 2S 0.30687 -0.08894 -0.09142 -0.14827 0.09142 58 3PX 0.23100 0.26791 0.22024 0.20750 -0.22024 59 3PY 0.17840 0.11393 -0.06810 0.09167 -0.15110 60 3PZ -0.17840 -0.11393 -0.15110 -0.09167 -0.06810 61 9 C 1S 0.03647 -0.01236 0.02493 -0.02493 -0.02493 62 2S 0.36430 0.01408 -0.08759 0.08759 0.08759 63 2PX -0.01295 -0.01474 -0.06446 0.00596 0.06446 64 2PY 0.04694 0.01474 0.00596 -0.06446 -0.06446 65 2PZ -0.04694 -0.01474 -0.06446 0.06446 0.00596 66 3S -1.11489 0.13526 -0.52727 0.52727 0.52727 67 3PX -0.78767 -0.17039 0.01755 -0.00954 -0.01755 68 3PY 0.18062 0.17039 -0.00954 0.01755 0.01755 69 3PZ -0.18062 -0.17039 0.01755 -0.01755 -0.00954 70 4XX -0.07415 -0.01470 -0.08167 -0.18747 0.08167 71 4YY -0.02600 -0.01470 0.18747 0.08167 0.08167 72 4ZZ -0.02600 -0.01470 -0.08167 0.08167 -0.18747 73 4XY 0.11832 -0.16348 0.23928 -0.23928 -0.13859 74 4XZ -0.11832 0.16348 -0.13859 0.23928 0.23928 75 4YZ -0.10520 -0.16348 0.23928 -0.13859 -0.23928 76 10 H 1S 0.10588 0.02087 0.01529 0.03181 -0.01529 77 2S 0.30687 -0.08894 0.09142 -0.14827 -0.09142 78 3PX 0.23100 0.26791 -0.22024 0.20750 0.22024 79 3PY -0.17840 -0.11393 -0.06810 -0.09167 -0.15110 80 3PZ 0.17840 0.11393 -0.15110 0.09167 -0.06810 81 11 H 1S 0.06203 0.02087 -0.03181 -0.01529 -0.01529 82 2S -0.10713 -0.08894 0.14827 -0.09142 -0.09142 83 3PX 0.22227 0.11393 -0.09167 -0.06810 0.15110 84 3PY -0.08900 -0.26791 0.20750 -0.22024 -0.22024 85 3PZ -0.08769 0.11393 -0.09167 0.15110 -0.06810 86 12 H 1S 0.06203 0.02087 0.01529 -0.01529 0.03181 87 2S -0.10713 -0.08894 0.09142 -0.09142 -0.14827 88 3PX 0.22227 0.11393 -0.15110 -0.06810 0.09167 89 3PY 0.08769 -0.11393 -0.06810 -0.15110 -0.09167 90 3PZ 0.08900 0.26791 -0.22024 0.22024 0.20750 91 13 C 1S -0.03647 -0.01236 -0.02493 0.02493 -0.02493 92 2S -0.36430 0.01408 0.08759 -0.08759 0.08759 93 2PX -0.01295 0.01474 -0.06446 0.00596 -0.06446 94 2PY 0.04694 -0.01474 0.00596 -0.06446 0.06446 95 2PZ 0.04694 -0.01474 0.06446 -0.06446 0.00596 96 3S 1.11489 0.13526 0.52727 -0.52727 0.52727 97 3PX -0.78767 0.17039 0.01755 -0.00954 0.01755 98 3PY 0.18062 -0.17039 -0.00954 0.01755 -0.01755 99 3PZ 0.18062 -0.17039 -0.01755 0.01755 -0.00954 100 4XX 0.07415 -0.01470 0.08167 0.18747 0.08167 101 4YY 0.02600 -0.01470 -0.18747 -0.08167 0.08167 102 4ZZ 0.02600 -0.01470 0.08167 -0.08167 -0.18747 103 4XY -0.11832 -0.16348 -0.23928 0.23928 -0.13859 104 4XZ -0.11832 -0.16348 -0.13859 0.23928 -0.23928 105 4YZ -0.10520 0.16348 0.23928 -0.13859 0.23928 106 14 H 1S -0.06203 0.02087 -0.01529 0.01529 0.03181 107 2S 0.10713 -0.08894 -0.09142 0.09142 -0.14827 108 3PX 0.22227 -0.11393 -0.15110 -0.06810 -0.09167 109 3PY 0.08769 0.11393 -0.06810 -0.15110 0.09167 110 3PZ -0.08900 0.26791 0.22024 -0.22024 0.20750 111 15 H 1S -0.10588 0.02087 -0.01529 -0.03181 -0.01529 112 2S -0.30687 -0.08894 -0.09142 0.14827 -0.09142 113 3PX 0.23100 -0.26791 -0.22024 0.20750 -0.22024 114 3PY -0.17840 0.11393 -0.06810 -0.09167 0.15110 115 3PZ -0.17840 0.11393 0.15110 -0.09167 -0.06810 116 16 H 1S -0.06203 0.02087 0.03181 0.01529 -0.01529 117 2S 0.10713 -0.08894 -0.14827 0.09142 -0.09142 118 3PX 0.22227 -0.11393 -0.09167 -0.06810 -0.15110 119 3PY -0.08900 0.26791 0.20750 -0.22024 0.22024 120 3PZ 0.08769 0.11393 0.09167 -0.15110 -0.06810 121 17 N 1S 0.00000 -0.01241 0.00000 0.00000 0.00000 122 2S 0.00000 -0.08195 0.00000 0.00000 0.00000 123 2PX -0.08569 0.00000 0.00000 0.04905 0.00000 124 2PY 0.00000 0.00000 0.04905 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.04905 126 3S 0.00000 0.72419 0.00000 0.00000 0.00000 127 3PX -0.71845 0.00000 0.00000 0.73106 0.00000 128 3PY 0.00000 0.00000 0.73106 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.73106 130 4XX 0.00000 -0.09009 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.09009 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.09009 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.46932 134 4XZ 0.00000 0.00000 0.46932 0.00000 0.00000 135 4YZ -0.60900 0.00000 0.00000 0.46932 0.00000 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66412 2.66412 2.66412 2.71270 2.71270 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.01860 -0.01860 0.01966 -0.05471 4 2PY -0.01860 0.01860 0.00000 -0.05721 0.01033 5 2PZ 0.01860 0.00000 0.01860 0.03755 0.04438 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.40063 0.40063 0.00103 -0.00286 8 3PY 0.40063 -0.40063 0.00000 -0.00299 0.00054 9 3PZ -0.40063 0.00000 -0.40063 0.00196 0.00232 10 4XX 0.00000 0.28898 0.28898 -0.15541 0.43260 11 4YY 0.28898 -0.28898 0.00000 0.45235 -0.08171 12 4ZZ -0.28898 0.00000 -0.28898 -0.29693 -0.35089 13 4XY -0.09506 0.00000 -0.09506 -0.00247 -0.00292 14 4XZ 0.09506 -0.09506 0.00000 0.00376 -0.00068 15 4YZ 0.00000 0.09506 0.09506 -0.00129 0.00360 16 2 H 1S 0.03604 -0.03604 0.00000 0.00521 -0.00094 17 2S 0.26856 -0.26856 0.00000 -0.06987 0.01262 18 3PX -0.11133 -0.19248 -0.29885 0.12162 -0.20371 19 3PY 0.11171 -0.11171 0.00000 0.16297 -0.02944 20 3PZ 0.19248 0.11133 0.29885 0.18520 0.14829 21 3 H 1S -0.03604 0.00000 -0.03604 -0.00342 -0.00404 22 2S -0.26856 0.00000 -0.26856 0.04587 0.05420 23 3PX 0.11133 -0.29885 -0.19248 0.03582 -0.23453 24 3PY -0.19248 0.29885 0.11133 -0.23722 -0.00347 25 3PZ -0.11171 0.00000 -0.11171 -0.10698 -0.12642 26 4 H 1S 0.00000 0.03604 0.03604 -0.00179 0.00498 27 2S 0.00000 0.26856 0.26856 0.02401 -0.06682 28 3PX 0.00000 0.11171 0.11171 -0.05599 0.15586 29 3PY -0.29885 0.19248 -0.11133 -0.22102 0.08624 30 3PZ 0.29885 -0.11133 0.19248 0.11561 0.20718 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.01860 -0.01860 -0.01966 0.05471 34 2PY -0.01860 -0.01860 0.00000 0.05721 -0.01033 35 2PZ -0.01860 0.00000 -0.01860 0.03755 0.04438 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.40063 0.40063 -0.00103 0.00286 38 3PY 0.40063 0.40063 0.00000 0.00299 -0.00054 39 3PZ 0.40063 0.00000 0.40063 0.00196 0.00232 40 4XX 0.00000 0.28898 -0.28898 -0.15541 0.43260 41 4YY -0.28898 -0.28898 0.00000 0.45235 -0.08171 42 4ZZ 0.28898 0.00000 0.28898 -0.29693 -0.35089 43 4XY 0.09506 0.00000 0.09506 -0.00247 -0.00292 44 4XZ 0.09506 0.09506 0.00000 -0.00376 0.00068 45 4YZ 0.00000 -0.09506 0.09506 0.00129 -0.00360 46 6 H 1S -0.03604 -0.03604 0.00000 0.00521 -0.00094 47 2S -0.26856 -0.26856 0.00000 -0.06987 0.01262 48 3PX -0.11133 0.19248 -0.29885 -0.12162 0.20371 49 3PY 0.11171 0.11171 0.00000 -0.16297 0.02944 50 3PZ -0.19248 0.11133 -0.29885 0.18520 0.14829 51 7 H 1S 0.03604 0.00000 0.03604 -0.00342 -0.00404 52 2S 0.26856 0.00000 0.26856 0.04587 0.05420 53 3PX 0.11133 0.29885 -0.19248 -0.03582 0.23453 54 3PY -0.19248 -0.29885 0.11133 0.23722 0.00347 55 3PZ 0.11171 0.00000 0.11171 -0.10698 -0.12642 56 8 H 1S 0.00000 0.03604 -0.03604 -0.00179 0.00498 57 2S 0.00000 0.26856 -0.26856 0.02401 -0.06682 58 3PX 0.00000 -0.11171 0.11171 0.05599 -0.15586 59 3PY -0.29885 -0.19248 -0.11133 0.22102 -0.08624 60 3PZ -0.29885 -0.11133 -0.19248 0.11561 0.20718 61 9 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 -0.01860 0.01860 -0.01966 0.05471 64 2PY 0.01860 -0.01860 0.00000 -0.05721 0.01033 65 2PZ 0.01860 0.00000 -0.01860 -0.03755 -0.04438 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.40063 -0.40063 -0.00103 0.00286 68 3PY -0.40063 0.40063 0.00000 -0.00299 0.00054 69 3PZ -0.40063 0.00000 0.40063 -0.00196 -0.00232 70 4XX 0.00000 -0.28898 0.28898 -0.15541 0.43260 71 4YY -0.28898 0.28898 0.00000 0.45235 -0.08171 72 4ZZ 0.28898 0.00000 -0.28898 -0.29693 -0.35089 73 4XY -0.09506 0.00000 0.09506 0.00247 0.00292 74 4XZ -0.09506 0.09506 0.00000 0.00376 -0.00068 75 4YZ 0.00000 0.09506 -0.09506 0.00129 -0.00360 76 10 H 1S 0.00000 -0.03604 0.03604 -0.00179 0.00498 77 2S 0.00000 -0.26856 0.26856 0.02401 -0.06682 78 3PX 0.00000 0.11171 -0.11171 0.05599 -0.15586 79 3PY 0.29885 -0.19248 -0.11133 -0.22102 0.08624 80 3PZ 0.29885 -0.11133 -0.19248 -0.11561 -0.20718 81 11 H 1S -0.03604 0.03604 0.00000 0.00521 -0.00094 82 2S -0.26856 0.26856 0.00000 -0.06987 0.01262 83 3PX -0.11133 -0.19248 0.29885 -0.12162 0.20371 84 3PY -0.11171 0.11171 0.00000 0.16297 -0.02944 85 3PZ 0.19248 0.11133 -0.29885 -0.18520 -0.14829 86 12 H 1S 0.03604 0.00000 -0.03604 -0.00342 -0.00404 87 2S 0.26856 0.00000 -0.26856 0.04587 0.05420 88 3PX 0.11133 -0.29885 0.19248 -0.03582 0.23453 89 3PY 0.19248 -0.29885 0.11133 -0.23722 -0.00347 90 3PZ -0.11171 0.00000 0.11171 0.10698 0.12642 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.01860 0.01860 0.01966 -0.05471 94 2PY 0.01860 0.01860 0.00000 0.05721 -0.01033 95 2PZ -0.01860 0.00000 0.01860 -0.03755 -0.04438 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.40063 -0.40063 0.00103 -0.00286 98 3PY -0.40063 -0.40063 0.00000 0.00299 -0.00054 99 3PZ 0.40063 0.00000 -0.40063 -0.00196 -0.00232 100 4XX 0.00000 -0.28898 -0.28898 -0.15541 0.43260 101 4YY 0.28898 0.28898 0.00000 0.45235 -0.08171 102 4ZZ -0.28898 0.00000 0.28898 -0.29693 -0.35089 103 4XY 0.09506 0.00000 -0.09506 0.00247 0.00292 104 4XZ -0.09506 -0.09506 0.00000 -0.00376 0.00068 105 4YZ 0.00000 -0.09506 -0.09506 -0.00129 0.00360 106 14 H 1S -0.03604 0.00000 0.03604 -0.00342 -0.00404 107 2S -0.26856 0.00000 0.26856 0.04587 0.05420 108 3PX 0.11133 0.29885 0.19248 0.03582 -0.23453 109 3PY 0.19248 0.29885 0.11133 0.23722 0.00347 110 3PZ 0.11171 0.00000 -0.11171 0.10698 0.12642 111 15 H 1S 0.00000 -0.03604 -0.03604 -0.00179 0.00498 112 2S 0.00000 -0.26856 -0.26856 0.02401 -0.06682 113 3PX 0.00000 -0.11171 -0.11171 -0.05599 0.15586 114 3PY 0.29885 0.19248 -0.11133 0.22102 -0.08624 115 3PZ -0.29885 -0.11133 0.19248 -0.11561 -0.20718 116 16 H 1S 0.03604 0.03604 0.00000 0.00521 -0.00094 117 2S 0.26856 0.26856 0.00000 -0.06987 0.01262 118 3PX -0.11133 0.19248 0.29885 0.12162 -0.20371 119 3PY -0.11171 -0.11171 0.00000 -0.16297 0.02944 120 3PZ -0.19248 0.11133 0.29885 -0.18520 -0.14829 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.15738 0.43808 131 4YY 0.00000 0.00000 0.00000 0.45808 -0.08274 132 4ZZ 0.00000 0.00000 0.00000 -0.30070 -0.35534 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 2.75280 2.75280 2.75280 2.95988 3.03765 1 1 C 1S 0.03275 0.03275 0.03275 -0.06184 -0.05673 2 2S -0.21314 -0.21314 -0.21314 0.46600 0.44401 3 2PX 0.06604 0.00295 0.06604 0.11956 0.18707 4 2PY 0.06604 0.06604 0.00295 0.11956 0.03558 5 2PZ 0.00295 0.06604 0.06604 0.11956 0.18707 6 3S -0.40195 -0.40195 -0.40195 0.42228 0.38479 7 3PX 0.12579 -0.12223 0.12579 0.05533 0.18540 8 3PY 0.12579 0.12579 -0.12223 0.05533 0.13531 9 3PZ -0.12223 0.12579 0.12579 0.05533 0.18540 10 4XX 0.21330 -0.33330 0.21330 -0.04683 -0.03517 11 4YY 0.21330 0.21330 -0.33330 -0.04683 -0.12605 12 4ZZ -0.33330 0.21330 0.21330 -0.04683 -0.03517 13 4XY -0.09497 -0.07688 -0.07688 -0.16231 -0.25890 14 4XZ -0.07688 -0.07688 -0.09497 -0.16231 -0.11970 15 4YZ -0.07688 -0.09497 -0.07688 -0.16231 -0.25890 16 2 H 1S 0.03299 0.03299 0.00279 -0.17678 -0.21863 17 2S 0.14683 0.14683 -0.05164 -0.14790 -0.30817 18 3PX -0.19047 0.15500 -0.09332 0.21820 0.26909 19 3PY 0.18710 0.18710 -0.12640 -0.21596 -0.31477 20 3PZ 0.15500 -0.19047 -0.09332 0.21820 0.26909 21 3 H 1S 0.00279 0.03299 0.03299 -0.17678 -0.12653 22 2S -0.05164 0.14683 0.14683 -0.14790 -0.18778 23 3PX -0.09332 0.15500 -0.19047 0.21820 0.14874 24 3PY -0.09332 -0.19047 0.15500 0.21820 0.19966 25 3PZ -0.12640 0.18710 0.18710 -0.21596 -0.14967 26 4 H 1S 0.03299 0.00279 0.03299 -0.17678 -0.12653 27 2S 0.14683 -0.05164 0.14683 -0.14790 -0.18778 28 3PX 0.18710 -0.12640 0.18710 -0.21596 -0.14967 29 3PY -0.19047 -0.09332 0.15500 0.21820 0.19966 30 3PZ 0.15500 -0.09332 -0.19047 0.21820 0.14874 31 5 C 1S 0.03275 -0.03275 -0.03275 -0.06184 0.05673 32 2S -0.21314 0.21314 0.21314 0.46600 -0.44401 33 2PX -0.06604 0.00295 0.06604 -0.11956 0.18707 34 2PY -0.06604 0.06604 0.00295 -0.11956 0.03558 35 2PZ 0.00295 -0.06604 -0.06604 0.11956 -0.18707 36 3S -0.40195 0.40195 0.40195 0.42228 -0.38479 37 3PX -0.12579 -0.12223 0.12579 -0.05533 0.18540 38 3PY -0.12579 0.12579 -0.12223 -0.05533 0.13531 39 3PZ -0.12223 -0.12579 -0.12579 0.05533 -0.18540 40 4XX 0.21330 0.33330 -0.21330 -0.04683 0.03517 41 4YY 0.21330 -0.21330 0.33330 -0.04683 0.12605 42 4ZZ -0.33330 -0.21330 -0.21330 -0.04683 0.03517 43 4XY -0.09497 0.07688 0.07688 -0.16231 0.25890 44 4XZ 0.07688 -0.07688 -0.09497 0.16231 -0.11970 45 4YZ 0.07688 -0.09497 -0.07688 0.16231 -0.25890 46 6 H 1S 0.03299 -0.03299 -0.00279 -0.17678 0.21863 47 2S 0.14683 -0.14683 0.05164 -0.14790 0.30817 48 3PX 0.19047 0.15500 -0.09332 -0.21820 0.26909 49 3PY -0.18710 0.18710 -0.12640 0.21596 -0.31477 50 3PZ 0.15500 0.19047 0.09332 0.21820 -0.26909 51 7 H 1S 0.00279 -0.03299 -0.03299 -0.17678 0.12653 52 2S -0.05164 -0.14683 -0.14683 -0.14790 0.18778 53 3PX 0.09332 0.15500 -0.19047 -0.21820 0.14874 54 3PY 0.09332 -0.19047 0.15500 -0.21820 0.19966 55 3PZ -0.12640 -0.18710 -0.18710 -0.21596 0.14967 56 8 H 1S 0.03299 -0.00279 -0.03299 -0.17678 0.12653 57 2S 0.14683 0.05164 -0.14683 -0.14790 0.18778 58 3PX -0.18710 -0.12640 0.18710 0.21596 -0.14967 59 3PY 0.19047 -0.09332 0.15500 -0.21820 0.19966 60 3PZ 0.15500 0.09332 0.19047 0.21820 -0.14874 61 9 C 1S -0.03275 -0.03275 0.03275 -0.06184 -0.05673 62 2S 0.21314 0.21314 -0.21314 0.46600 0.44401 63 2PX 0.06604 0.00295 -0.06604 -0.11956 -0.18707 64 2PY -0.06604 -0.06604 0.00295 0.11956 0.03558 65 2PZ 0.00295 0.06604 -0.06604 -0.11956 -0.18707 66 3S 0.40195 0.40195 -0.40195 0.42228 0.38479 67 3PX 0.12579 -0.12223 -0.12579 -0.05533 -0.18540 68 3PY -0.12579 -0.12579 -0.12223 0.05533 0.13531 69 3PZ -0.12223 0.12579 -0.12579 -0.05533 -0.18540 70 4XX -0.21330 0.33330 0.21330 -0.04683 -0.03517 71 4YY -0.21330 -0.21330 -0.33330 -0.04683 -0.12605 72 4ZZ 0.33330 -0.21330 0.21330 -0.04683 -0.03517 73 4XY -0.09497 -0.07688 0.07688 0.16231 0.25890 74 4XZ 0.07688 0.07688 -0.09497 -0.16231 -0.11970 75 4YZ -0.07688 -0.09497 0.07688 0.16231 0.25890 76 10 H 1S -0.03299 -0.00279 0.03299 -0.17678 -0.12653 77 2S -0.14683 0.05164 0.14683 -0.14790 -0.18778 78 3PX 0.18710 -0.12640 -0.18710 0.21596 0.14967 79 3PY 0.19047 0.09332 0.15500 0.21820 0.19966 80 3PZ 0.15500 -0.09332 0.19047 -0.21820 -0.14874 81 11 H 1S -0.03299 -0.03299 0.00279 -0.17678 -0.21863 82 2S -0.14683 -0.14683 -0.05164 -0.14790 -0.30817 83 3PX -0.19047 0.15500 0.09332 -0.21820 -0.26909 84 3PY -0.18710 -0.18710 -0.12640 -0.21596 -0.31477 85 3PZ 0.15500 -0.19047 0.09332 -0.21820 -0.26909 86 12 H 1S -0.00279 -0.03299 0.03299 -0.17678 -0.12653 87 2S 0.05164 -0.14683 0.14683 -0.14790 -0.18778 88 3PX -0.09332 0.15500 0.19047 -0.21820 -0.14874 89 3PY 0.09332 0.19047 0.15500 0.21820 0.19966 90 3PZ -0.12640 0.18710 -0.18710 0.21596 0.14967 91 13 C 1S -0.03275 0.03275 -0.03275 -0.06184 0.05673 92 2S 0.21314 -0.21314 0.21314 0.46600 -0.44401 93 2PX -0.06604 0.00295 -0.06604 0.11956 -0.18707 94 2PY 0.06604 -0.06604 0.00295 -0.11956 0.03558 95 2PZ 0.00295 -0.06604 0.06604 -0.11956 0.18707 96 3S 0.40195 -0.40195 0.40195 0.42228 -0.38479 97 3PX -0.12579 -0.12223 -0.12579 0.05533 -0.18540 98 3PY 0.12579 -0.12579 -0.12223 -0.05533 0.13531 99 3PZ -0.12223 -0.12579 0.12579 -0.05533 0.18540 100 4XX -0.21330 -0.33330 -0.21330 -0.04683 0.03517 101 4YY -0.21330 0.21330 0.33330 -0.04683 0.12605 102 4ZZ 0.33330 0.21330 -0.21330 -0.04683 0.03517 103 4XY -0.09497 0.07688 -0.07688 0.16231 -0.25890 104 4XZ -0.07688 0.07688 -0.09497 0.16231 -0.11970 105 4YZ 0.07688 -0.09497 0.07688 -0.16231 0.25890 106 14 H 1S -0.00279 0.03299 -0.03299 -0.17678 0.12653 107 2S 0.05164 0.14683 -0.14683 -0.14790 0.18778 108 3PX 0.09332 0.15500 0.19047 0.21820 -0.14874 109 3PY -0.09332 0.19047 0.15500 -0.21820 0.19966 110 3PZ -0.12640 -0.18710 0.18710 0.21596 -0.14967 111 15 H 1S -0.03299 0.00279 -0.03299 -0.17678 0.12653 112 2S -0.14683 -0.05164 -0.14683 -0.14790 0.18778 113 3PX -0.18710 -0.12640 -0.18710 -0.21596 0.14967 114 3PY -0.19047 0.09332 0.15500 -0.21820 0.19966 115 3PZ 0.15500 0.09332 -0.19047 -0.21820 0.14874 116 16 H 1S -0.03299 0.03299 -0.00279 -0.17678 0.21863 117 2S -0.14683 0.14683 0.05164 -0.14790 0.30817 118 3PX 0.19047 0.15500 0.09332 0.21820 -0.26909 119 3PY 0.18710 -0.18710 -0.12640 0.21596 -0.31477 120 3PZ 0.15500 0.19047 -0.09332 -0.21820 0.26909 121 17 N 1S 0.00000 0.00000 0.00000 -0.03844 0.00000 122 2S 0.00000 0.00000 0.00000 0.19031 0.00000 123 2PX 0.00000 -0.04190 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 -0.04190 0.00000 0.12557 125 2PZ -0.04190 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.07023 0.00000 127 3PX 0.00000 0.62434 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.62434 0.00000 0.35939 129 3PZ 0.62434 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.05005 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.05005 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.05005 0.00000 133 4XY 0.60008 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.60008 0.00000 0.34988 135 4YZ 0.00000 0.60008 0.00000 0.00000 0.00000 121 122 123 124 125 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 3.03765 3.03765 3.20528 3.20528 3.20528 1 1 C 1S -0.05673 -0.05673 0.00000 0.00000 0.00000 2 2S 0.44401 0.44401 0.00000 0.00000 0.00000 3 2PX 0.03558 0.18707 0.00000 0.31289 0.31289 4 2PY 0.18707 0.18707 0.31289 0.00000 -0.31289 5 2PZ 0.18707 0.03558 -0.31289 -0.31289 0.00000 6 3S 0.38479 0.38479 0.00000 0.00000 0.00000 7 3PX 0.13531 0.18540 0.00000 0.36041 0.36041 8 3PY 0.18540 0.18540 0.36041 0.00000 -0.36041 9 3PZ 0.18540 0.13531 -0.36041 -0.36041 0.00000 10 4XX -0.12605 -0.03517 0.00000 -0.02436 -0.02436 11 4YY -0.03517 -0.03517 -0.02436 0.00000 0.02436 12 4ZZ -0.03517 -0.12605 0.02436 0.02436 0.00000 13 4XY -0.25890 -0.11970 0.40206 0.40206 0.00000 14 4XZ -0.25890 -0.25890 -0.40206 0.00000 0.40206 15 4YZ -0.11970 -0.25890 0.00000 -0.40206 -0.40206 16 2 H 1S -0.12653 -0.12653 0.35495 0.00000 -0.35495 17 2S -0.18778 -0.18778 0.34224 0.00000 -0.34224 18 3PX 0.19966 0.14874 -0.29869 -0.01816 0.28616 19 3PY -0.14967 -0.14967 0.29133 0.00000 -0.29133 20 3PZ 0.14874 0.19966 -0.28616 0.01816 0.29869 21 3 H 1S -0.12653 -0.21863 -0.35495 -0.35495 0.00000 22 2S -0.18778 -0.30817 -0.34224 -0.34224 0.00000 23 3PX 0.19966 0.26909 0.29869 0.28616 -0.01816 24 3PY 0.14874 0.26909 0.28616 0.29869 0.01816 25 3PZ -0.14967 -0.31477 -0.29133 -0.29133 0.00000 26 4 H 1S -0.21863 -0.12653 0.00000 0.35495 0.35495 27 2S -0.30817 -0.18778 0.00000 0.34224 0.34224 28 3PX -0.31477 -0.14967 0.00000 0.29133 0.29133 29 3PY 0.26909 0.14874 -0.01816 -0.29869 -0.28616 30 3PZ 0.26909 0.19966 0.01816 -0.28616 -0.29869 31 5 C 1S 0.05673 -0.05673 0.00000 0.00000 0.00000 32 2S -0.44401 0.44401 0.00000 0.00000 0.00000 33 2PX 0.03558 -0.18707 0.00000 0.31289 -0.31289 34 2PY 0.18707 -0.18707 0.31289 0.00000 0.31289 35 2PZ -0.18707 0.03558 0.31289 0.31289 0.00000 36 3S -0.38479 0.38479 0.00000 0.00000 0.00000 37 3PX 0.13531 -0.18540 0.00000 0.36041 -0.36041 38 3PY 0.18540 -0.18540 0.36041 0.00000 0.36041 39 3PZ -0.18540 0.13531 0.36041 0.36041 0.00000 40 4XX 0.12605 -0.03517 0.00000 0.02436 -0.02436 41 4YY 0.03517 -0.03517 0.02436 0.00000 0.02436 42 4ZZ 0.03517 -0.12605 -0.02436 -0.02436 0.00000 43 4XY 0.25890 -0.11970 -0.40206 -0.40206 0.00000 44 4XZ -0.25890 0.25890 -0.40206 0.00000 -0.40206 45 4YZ -0.11970 0.25890 0.00000 -0.40206 0.40206 46 6 H 1S 0.12653 -0.12653 -0.35495 0.00000 -0.35495 47 2S 0.18778 -0.18778 -0.34224 0.00000 -0.34224 48 3PX 0.19966 -0.14874 -0.29869 -0.01816 -0.28616 49 3PY -0.14967 0.14967 0.29133 0.00000 0.29133 50 3PZ -0.14874 0.19966 0.28616 -0.01816 0.29869 51 7 H 1S 0.12653 -0.21863 0.35495 0.35495 0.00000 52 2S 0.18778 -0.30817 0.34224 0.34224 0.00000 53 3PX 0.19966 -0.26909 0.29869 0.28616 0.01816 54 3PY 0.14874 -0.26909 0.28616 0.29869 -0.01816 55 3PZ 0.14967 -0.31477 0.29133 0.29133 0.00000 56 8 H 1S 0.21863 -0.12653 0.00000 -0.35495 0.35495 57 2S 0.30817 -0.18778 0.00000 -0.34224 0.34224 58 3PX -0.31477 0.14967 0.00000 0.29133 -0.29133 59 3PY 0.26909 -0.14874 -0.01816 -0.29869 0.28616 60 3PZ -0.26909 0.19966 -0.01816 0.28616 -0.29869 61 9 C 1S 0.05673 0.05673 0.00000 0.00000 0.00000 62 2S -0.44401 -0.44401 0.00000 0.00000 0.00000 63 2PX 0.03558 0.18707 0.00000 -0.31289 0.31289 64 2PY -0.18707 -0.18707 -0.31289 0.00000 0.31289 65 2PZ 0.18707 0.03558 -0.31289 0.31289 0.00000 66 3S -0.38479 -0.38479 0.00000 0.00000 0.00000 67 3PX 0.13531 0.18540 0.00000 -0.36041 0.36041 68 3PY -0.18540 -0.18540 -0.36041 0.00000 0.36041 69 3PZ 0.18540 0.13531 -0.36041 0.36041 0.00000 70 4XX 0.12605 0.03517 0.00000 -0.02436 0.02436 71 4YY 0.03517 0.03517 0.02436 0.00000 -0.02436 72 4ZZ 0.03517 0.12605 -0.02436 0.02436 0.00000 73 4XY -0.25890 -0.11970 0.40206 -0.40206 0.00000 74 4XZ 0.25890 0.25890 0.40206 0.00000 -0.40206 75 4YZ -0.11970 -0.25890 0.00000 0.40206 -0.40206 76 10 H 1S 0.21863 0.12653 0.00000 0.35495 -0.35495 77 2S 0.30817 0.18778 0.00000 0.34224 -0.34224 78 3PX -0.31477 -0.14967 0.00000 -0.29133 0.29133 79 3PY -0.26909 -0.14874 0.01816 -0.29869 0.28616 80 3PZ 0.26909 0.19966 0.01816 0.28616 -0.29869 81 11 H 1S 0.12653 0.12653 -0.35495 0.00000 0.35495 82 2S 0.18778 0.18778 -0.34224 0.00000 0.34224 83 3PX 0.19966 0.14874 -0.29869 0.01816 0.28616 84 3PY 0.14967 0.14967 -0.29133 0.00000 0.29133 85 3PZ 0.14874 0.19966 -0.28616 -0.01816 0.29869 86 12 H 1S 0.12653 0.21863 0.35495 -0.35495 0.00000 87 2S 0.18778 0.30817 0.34224 -0.34224 0.00000 88 3PX 0.19966 0.26909 0.29869 -0.28616 -0.01816 89 3PY -0.14874 -0.26909 -0.28616 0.29869 -0.01816 90 3PZ -0.14967 -0.31477 -0.29133 0.29133 0.00000 91 13 C 1S -0.05673 0.05673 0.00000 0.00000 0.00000 92 2S 0.44401 -0.44401 0.00000 0.00000 0.00000 93 2PX 0.03558 -0.18707 0.00000 -0.31289 -0.31289 94 2PY -0.18707 0.18707 -0.31289 0.00000 -0.31289 95 2PZ -0.18707 0.03558 0.31289 -0.31289 0.00000 96 3S 0.38479 -0.38479 0.00000 0.00000 0.00000 97 3PX 0.13531 -0.18540 0.00000 -0.36041 -0.36041 98 3PY -0.18540 0.18540 -0.36041 0.00000 -0.36041 99 3PZ -0.18540 0.13531 0.36041 -0.36041 0.00000 100 4XX -0.12605 0.03517 0.00000 0.02436 0.02436 101 4YY -0.03517 0.03517 -0.02436 0.00000 -0.02436 102 4ZZ -0.03517 0.12605 0.02436 -0.02436 0.00000 103 4XY 0.25890 -0.11970 -0.40206 0.40206 0.00000 104 4XZ 0.25890 -0.25890 0.40206 0.00000 0.40206 105 4YZ -0.11970 0.25890 0.00000 0.40206 0.40206 106 14 H 1S -0.12653 0.21863 -0.35495 0.35495 0.00000 107 2S -0.18778 0.30817 -0.34224 0.34224 0.00000 108 3PX 0.19966 -0.26909 0.29869 -0.28616 0.01816 109 3PY -0.14874 0.26909 -0.28616 0.29869 0.01816 110 3PZ 0.14967 -0.31477 0.29133 -0.29133 0.00000 111 15 H 1S -0.21863 0.12653 0.00000 -0.35495 -0.35495 112 2S -0.30817 0.18778 0.00000 -0.34224 -0.34224 113 3PX -0.31477 0.14967 0.00000 -0.29133 -0.29133 114 3PY -0.26909 0.14874 0.01816 -0.29869 -0.28616 115 3PZ -0.26909 0.19966 -0.01816 -0.28616 -0.29869 116 16 H 1S -0.12653 0.12653 0.35495 0.00000 0.35495 117 2S -0.18778 0.18778 0.34224 0.00000 0.34224 118 3PX 0.19966 -0.14874 -0.29869 0.01816 -0.28616 119 3PY 0.14967 -0.14967 -0.29133 0.00000 -0.29133 120 3PZ -0.14874 0.19966 0.28616 0.01816 0.29869 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.12557 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.12557 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.35939 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.35939 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.34988 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.34988 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23329 3.23329 3.23329 3.32455 3.32455 1 1 C 1S -0.01843 -0.01843 -0.01843 0.00000 0.00000 2 2S -0.00382 -0.00382 -0.00382 0.00000 0.00000 3 2PX -0.41005 0.10551 0.10551 0.02251 -0.34386 4 2PY 0.10551 0.10551 -0.41005 0.28654 0.19143 5 2PZ 0.10551 -0.41005 0.10551 -0.30905 0.15243 6 3S 0.30680 0.30680 0.30680 0.00000 0.00000 7 3PX -0.33718 0.00261 0.00261 0.01770 -0.27039 8 3PY 0.00261 0.00261 -0.33718 0.22531 0.15053 9 3PZ 0.00261 -0.33718 0.00261 -0.24302 0.11986 10 4XX -0.04311 -0.06849 -0.06849 0.00261 -0.03987 11 4YY -0.06849 -0.06849 -0.04311 0.03322 0.02220 12 4ZZ -0.06849 -0.04311 -0.06849 -0.03583 0.01767 13 4XY -0.14480 0.55097 -0.14480 0.46594 -0.22982 14 4XZ -0.14480 -0.14480 0.55097 -0.43200 -0.28861 15 4YZ 0.55097 -0.14480 -0.14480 -0.03394 0.51842 16 2 H 1S 0.22533 0.22533 -0.36256 0.32508 0.21718 17 2S 0.14619 0.14619 -0.22208 0.27916 0.18650 18 3PX -0.22314 -0.20943 0.27544 -0.27004 -0.17224 19 3PY 0.19120 0.19120 -0.26638 0.28730 0.19194 20 3PZ -0.20943 -0.22314 0.27544 -0.26249 -0.18353 21 3 H 1S 0.22533 -0.36256 0.22533 -0.35063 0.17294 22 2S 0.14619 -0.22208 0.14619 -0.30110 0.14851 23 3PX -0.22314 0.27544 -0.20943 0.29019 -0.13556 24 3PY -0.20943 0.27544 -0.22314 0.28418 -0.14774 25 3PZ 0.19120 -0.26638 0.19120 -0.30988 0.15284 26 4 H 1S -0.36256 0.22533 0.22533 0.02554 -0.39012 27 2S -0.22208 0.14619 0.14619 0.02193 -0.33501 28 3PX -0.26638 0.19120 0.19120 0.02257 -0.34478 29 3PY 0.27544 -0.20943 -0.22314 -0.02770 0.31909 30 3PZ 0.27544 -0.22314 -0.20943 -0.01415 0.31998 31 5 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 32 2S 0.00382 -0.00382 0.00382 0.00000 0.00000 33 2PX -0.41005 -0.10551 0.10551 -0.02251 0.34386 34 2PY 0.10551 -0.10551 -0.41005 -0.28654 -0.19143 35 2PZ -0.10551 -0.41005 -0.10551 -0.30905 0.15243 36 3S -0.30680 0.30680 -0.30680 0.00000 0.00000 37 3PX -0.33718 -0.00261 0.00261 -0.01770 0.27039 38 3PY 0.00261 -0.00261 -0.33718 -0.22531 -0.15053 39 3PZ -0.00261 -0.33718 -0.00261 -0.24302 0.11986 40 4XX 0.04311 -0.06849 0.06849 0.00261 -0.03987 41 4YY 0.06849 -0.06849 0.04311 0.03322 0.02220 42 4ZZ 0.06849 -0.04311 0.06849 -0.03583 0.01767 43 4XY 0.14480 0.55097 0.14480 0.46594 -0.22982 44 4XZ -0.14480 0.14480 0.55097 0.43200 0.28861 45 4YZ 0.55097 0.14480 -0.14480 0.03394 -0.51842 46 6 H 1S -0.22533 0.22533 0.36256 0.32508 0.21718 47 2S -0.14619 0.14619 0.22208 0.27916 0.18650 48 3PX -0.22314 0.20943 0.27544 0.27004 0.17224 49 3PY 0.19120 -0.19120 -0.26638 -0.28730 -0.19194 50 3PZ 0.20943 -0.22314 -0.27544 -0.26249 -0.18353 51 7 H 1S -0.22533 -0.36256 -0.22533 -0.35063 0.17294 52 2S -0.14619 -0.22208 -0.14619 -0.30110 0.14851 53 3PX -0.22314 -0.27544 -0.20943 -0.29019 0.13556 54 3PY -0.20943 -0.27544 -0.22314 -0.28418 0.14774 55 3PZ -0.19120 -0.26638 -0.19120 -0.30988 0.15284 56 8 H 1S 0.36256 0.22533 -0.22533 0.02554 -0.39012 57 2S 0.22208 0.14619 -0.14619 0.02193 -0.33501 58 3PX -0.26638 -0.19120 0.19120 -0.02257 0.34478 59 3PY 0.27544 0.20943 -0.22314 0.02770 -0.31909 60 3PZ -0.27544 -0.22314 0.20943 -0.01415 0.31998 61 9 C 1S 0.01843 0.01843 -0.01843 0.00000 0.00000 62 2S 0.00382 0.00382 -0.00382 0.00000 0.00000 63 2PX -0.41005 0.10551 -0.10551 -0.02251 0.34386 64 2PY -0.10551 -0.10551 -0.41005 0.28654 0.19143 65 2PZ 0.10551 -0.41005 -0.10551 0.30905 -0.15243 66 3S -0.30680 -0.30680 0.30680 0.00000 0.00000 67 3PX -0.33718 0.00261 -0.00261 -0.01770 0.27039 68 3PY -0.00261 -0.00261 -0.33718 0.22531 0.15053 69 3PZ 0.00261 -0.33718 -0.00261 0.24302 -0.11986 70 4XX 0.04311 0.06849 -0.06849 0.00261 -0.03987 71 4YY 0.06849 0.06849 -0.04311 0.03322 0.02220 72 4ZZ 0.06849 0.04311 -0.06849 -0.03583 0.01767 73 4XY -0.14480 0.55097 0.14480 -0.46594 0.22982 74 4XZ 0.14480 0.14480 0.55097 -0.43200 -0.28861 75 4YZ 0.55097 -0.14480 0.14480 0.03394 -0.51842 76 10 H 1S 0.36256 -0.22533 0.22533 0.02554 -0.39012 77 2S 0.22208 -0.14619 0.14619 0.02193 -0.33501 78 3PX -0.26638 0.19120 -0.19120 -0.02257 0.34478 79 3PY -0.27544 0.20943 -0.22314 -0.02770 0.31909 80 3PZ 0.27544 -0.22314 0.20943 0.01415 -0.31998 81 11 H 1S -0.22533 -0.22533 -0.36256 0.32508 0.21718 82 2S -0.14619 -0.14619 -0.22208 0.27916 0.18650 83 3PX -0.22314 -0.20943 -0.27544 0.27004 0.17224 84 3PY -0.19120 -0.19120 -0.26638 0.28730 0.19194 85 3PZ -0.20943 -0.22314 -0.27544 0.26249 0.18353 86 12 H 1S -0.22533 0.36256 0.22533 -0.35063 0.17294 87 2S -0.14619 0.22208 0.14619 -0.30110 0.14851 88 3PX -0.22314 0.27544 0.20943 -0.29019 0.13556 89 3PY 0.20943 -0.27544 -0.22314 0.28418 -0.14774 90 3PZ 0.19120 -0.26638 -0.19120 0.30988 -0.15284 91 13 C 1S -0.01843 0.01843 0.01843 0.00000 0.00000 92 2S -0.00382 0.00382 0.00382 0.00000 0.00000 93 2PX -0.41005 -0.10551 -0.10551 0.02251 -0.34386 94 2PY -0.10551 0.10551 -0.41005 -0.28654 -0.19143 95 2PZ -0.10551 -0.41005 0.10551 0.30905 -0.15243 96 3S 0.30680 -0.30680 -0.30680 0.00000 0.00000 97 3PX -0.33718 -0.00261 -0.00261 0.01770 -0.27039 98 3PY -0.00261 0.00261 -0.33718 -0.22531 -0.15053 99 3PZ -0.00261 -0.33718 0.00261 0.24302 -0.11986 100 4XX -0.04311 0.06849 0.06849 0.00261 -0.03987 101 4YY -0.06849 0.06849 0.04311 0.03322 0.02220 102 4ZZ -0.06849 0.04311 0.06849 -0.03583 0.01767 103 4XY 0.14480 0.55097 -0.14480 -0.46594 0.22982 104 4XZ 0.14480 -0.14480 0.55097 0.43200 0.28861 105 4YZ 0.55097 0.14480 0.14480 -0.03394 0.51842 106 14 H 1S 0.22533 0.36256 -0.22533 -0.35063 0.17294 107 2S 0.14619 0.22208 -0.14619 -0.30110 0.14851 108 3PX -0.22314 -0.27544 0.20943 0.29019 -0.13556 109 3PY 0.20943 0.27544 -0.22314 -0.28418 0.14774 110 3PZ -0.19120 -0.26638 0.19120 0.30988 -0.15284 111 15 H 1S -0.36256 -0.22533 -0.22533 0.02554 -0.39012 112 2S -0.22208 -0.14619 -0.14619 0.02193 -0.33501 113 3PX -0.26638 -0.19120 -0.19120 0.02257 -0.34478 114 3PY -0.27544 -0.20943 -0.22314 0.02770 -0.31909 115 3PZ -0.27544 -0.22314 -0.20943 0.01415 -0.31998 116 16 H 1S 0.22533 -0.22533 0.36256 0.32508 0.21718 117 2S 0.14619 -0.14619 0.22208 0.27916 0.18650 118 3PX -0.22314 0.20943 -0.27544 -0.27004 -0.17224 119 3PY -0.19120 0.19120 -0.26638 -0.28730 -0.19194 120 3PZ 0.20943 -0.22314 0.27544 0.26249 0.18353 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.02404 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.02404 0.00000 0.00000 125 2PZ 0.00000 0.02404 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51099 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.51099 0.00000 0.00000 129 3PZ 0.00000 -0.51099 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.01209 -0.18459 131 4YY 0.00000 0.00000 0.00000 0.15381 0.10276 132 4ZZ 0.00000 0.00000 0.00000 -0.16590 0.08183 133 4XY 0.00000 -0.27768 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.27768 0.00000 0.00000 135 4YZ -0.27768 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96313 4.31129 4.33172 4.33172 4.33172 1 1 C 1S -0.09712 0.20466 -0.25708 -0.25708 -0.25708 2 2S 0.66393 -1.34361 1.26358 1.26358 1.26358 3 2PX -0.02255 0.02107 -0.02663 -0.02663 0.03758 4 2PY -0.02255 0.02107 0.03758 -0.02663 -0.02663 5 2PZ -0.02255 0.02107 -0.02663 0.03758 -0.02663 6 3S -0.80001 -1.16642 1.33825 1.33825 1.33825 7 3PX 0.20956 0.05598 0.00745 0.00745 -0.34690 8 3PY 0.20956 0.05598 -0.34690 0.00745 0.00745 9 3PZ 0.20956 0.05598 0.00745 -0.34690 0.00745 10 4XX -0.41107 0.92680 -1.04827 -1.04827 -1.01664 11 4YY -0.41107 0.92680 -1.01664 -1.04827 -1.04827 12 4ZZ -0.41107 0.92680 -1.04827 -1.01664 -1.04827 13 4XY 0.12992 0.01677 0.08015 -0.02701 0.08015 14 4XZ 0.12992 0.01677 -0.02701 0.08015 0.08015 15 4YZ 0.12992 0.01677 0.08015 0.08015 -0.02701 16 2 H 1S 0.15528 -0.09961 0.10738 0.11236 0.11236 17 2S 0.02940 0.18074 -0.31390 -0.12283 -0.12283 18 3PX -0.04839 0.08228 -0.10844 -0.10401 -0.05147 19 3PY 0.08152 -0.07201 0.14682 0.11071 0.11071 20 3PZ -0.04839 0.08228 -0.10844 -0.05147 -0.10401 21 3 H 1S 0.15528 -0.09961 0.11236 0.10738 0.11236 22 2S 0.02940 0.18074 -0.12283 -0.31390 -0.12283 23 3PX -0.04839 0.08228 -0.10401 -0.10844 -0.05147 24 3PY -0.04839 0.08228 -0.05147 -0.10844 -0.10401 25 3PZ 0.08152 -0.07201 0.11071 0.14682 0.11071 26 4 H 1S 0.15528 -0.09961 0.11236 0.11236 0.10738 27 2S 0.02940 0.18074 -0.12283 -0.12283 -0.31390 28 3PX 0.08152 -0.07201 0.11071 0.11071 0.14682 29 3PY -0.04839 0.08228 -0.05147 -0.10401 -0.10844 30 3PZ -0.04839 0.08228 -0.10401 -0.05147 -0.10844 31 5 C 1S -0.09712 0.20466 0.25708 -0.25708 0.25708 32 2S 0.66393 -1.34361 -1.26358 1.26358 -1.26358 33 2PX 0.02255 -0.02107 -0.02663 0.02663 0.03758 34 2PY 0.02255 -0.02107 0.03758 0.02663 -0.02663 35 2PZ -0.02255 0.02107 0.02663 0.03758 0.02663 36 3S -0.80001 -1.16642 -1.33825 1.33825 -1.33825 37 3PX -0.20956 -0.05598 0.00745 -0.00745 -0.34690 38 3PY -0.20956 -0.05598 -0.34690 -0.00745 0.00745 39 3PZ 0.20956 0.05598 -0.00745 -0.34690 -0.00745 40 4XX -0.41107 0.92680 1.04827 -1.04827 1.01664 41 4YY -0.41107 0.92680 1.01664 -1.04827 1.04827 42 4ZZ -0.41107 0.92680 1.04827 -1.01664 1.04827 43 4XY 0.12992 0.01677 -0.08015 -0.02701 -0.08015 44 4XZ -0.12992 -0.01677 -0.02701 -0.08015 0.08015 45 4YZ -0.12992 -0.01677 0.08015 -0.08015 -0.02701 46 6 H 1S 0.15528 -0.09961 -0.10738 0.11236 -0.11236 47 2S 0.02940 0.18074 0.31390 -0.12283 0.12283 48 3PX 0.04839 -0.08228 -0.10844 0.10401 -0.05147 49 3PY -0.08152 0.07201 0.14682 -0.11071 0.11071 50 3PZ -0.04839 0.08228 0.10844 -0.05147 0.10401 51 7 H 1S 0.15528 -0.09961 -0.11236 0.10738 -0.11236 52 2S 0.02940 0.18074 0.12283 -0.31390 0.12283 53 3PX 0.04839 -0.08228 -0.10401 0.10844 -0.05147 54 3PY 0.04839 -0.08228 -0.05147 0.10844 -0.10401 55 3PZ 0.08152 -0.07201 -0.11071 0.14682 -0.11071 56 8 H 1S 0.15528 -0.09961 -0.11236 0.11236 -0.10738 57 2S 0.02940 0.18074 0.12283 -0.12283 0.31390 58 3PX -0.08152 0.07201 0.11071 -0.11071 0.14682 59 3PY 0.04839 -0.08228 -0.05147 0.10401 -0.10844 60 3PZ -0.04839 0.08228 0.10401 -0.05147 0.10844 61 9 C 1S -0.09712 0.20466 -0.25708 0.25708 0.25708 62 2S 0.66393 -1.34361 1.26358 -1.26358 -1.26358 63 2PX 0.02255 -0.02107 0.02663 -0.02663 0.03758 64 2PY -0.02255 0.02107 0.03758 0.02663 0.02663 65 2PZ 0.02255 -0.02107 0.02663 0.03758 -0.02663 66 3S -0.80001 -1.16642 1.33825 -1.33825 -1.33825 67 3PX -0.20956 -0.05598 -0.00745 0.00745 -0.34690 68 3PY 0.20956 0.05598 -0.34690 -0.00745 -0.00745 69 3PZ -0.20956 -0.05598 -0.00745 -0.34690 0.00745 70 4XX -0.41107 0.92680 -1.04827 1.04827 1.01664 71 4YY -0.41107 0.92680 -1.01664 1.04827 1.04827 72 4ZZ -0.41107 0.92680 -1.04827 1.01664 1.04827 73 4XY -0.12992 -0.01677 -0.08015 -0.02701 0.08015 74 4XZ 0.12992 0.01677 -0.02701 -0.08015 -0.08015 75 4YZ -0.12992 -0.01677 -0.08015 0.08015 -0.02701 76 10 H 1S 0.15528 -0.09961 0.11236 -0.11236 -0.10738 77 2S 0.02940 0.18074 -0.12283 0.12283 0.31390 78 3PX -0.08152 0.07201 -0.11071 0.11071 0.14682 79 3PY -0.04839 0.08228 -0.05147 0.10401 0.10844 80 3PZ 0.04839 -0.08228 0.10401 -0.05147 -0.10844 81 11 H 1S 0.15528 -0.09961 0.10738 -0.11236 -0.11236 82 2S 0.02940 0.18074 -0.31390 0.12283 0.12283 83 3PX 0.04839 -0.08228 0.10844 -0.10401 -0.05147 84 3PY 0.08152 -0.07201 0.14682 -0.11071 -0.11071 85 3PZ 0.04839 -0.08228 0.10844 -0.05147 -0.10401 86 12 H 1S 0.15528 -0.09961 0.11236 -0.10738 -0.11236 87 2S 0.02940 0.18074 -0.12283 0.31390 0.12283 88 3PX 0.04839 -0.08228 0.10401 -0.10844 -0.05147 89 3PY -0.04839 0.08228 -0.05147 0.10844 0.10401 90 3PZ -0.08152 0.07201 -0.11071 0.14682 0.11071 91 13 C 1S -0.09712 0.20466 0.25708 0.25708 -0.25708 92 2S 0.66393 -1.34361 -1.26358 -1.26358 1.26358 93 2PX -0.02255 0.02107 0.02663 0.02663 0.03758 94 2PY 0.02255 -0.02107 0.03758 -0.02663 0.02663 95 2PZ 0.02255 -0.02107 -0.02663 0.03758 0.02663 96 3S -0.80001 -1.16642 -1.33825 -1.33825 1.33825 97 3PX 0.20956 0.05598 -0.00745 -0.00745 -0.34690 98 3PY -0.20956 -0.05598 -0.34690 0.00745 -0.00745 99 3PZ -0.20956 -0.05598 0.00745 -0.34690 -0.00745 100 4XX -0.41107 0.92680 1.04827 1.04827 -1.01664 101 4YY -0.41107 0.92680 1.01664 1.04827 -1.04827 102 4ZZ -0.41107 0.92680 1.04827 1.01664 -1.04827 103 4XY -0.12992 -0.01677 0.08015 -0.02701 -0.08015 104 4XZ -0.12992 -0.01677 -0.02701 0.08015 -0.08015 105 4YZ 0.12992 0.01677 -0.08015 -0.08015 -0.02701 106 14 H 1S 0.15528 -0.09961 -0.11236 -0.10738 0.11236 107 2S 0.02940 0.18074 0.12283 0.31390 -0.12283 108 3PX -0.04839 0.08228 0.10401 0.10844 -0.05147 109 3PY 0.04839 -0.08228 -0.05147 -0.10844 0.10401 110 3PZ -0.08152 0.07201 0.11071 0.14682 -0.11071 111 15 H 1S 0.15528 -0.09961 -0.11236 -0.11236 0.10738 112 2S 0.02940 0.18074 0.12283 0.12283 -0.31390 113 3PX 0.08152 -0.07201 -0.11071 -0.11071 0.14682 114 3PY 0.04839 -0.08228 -0.05147 -0.10401 0.10844 115 3PZ 0.04839 -0.08228 -0.10401 -0.05147 0.10844 116 16 H 1S 0.15528 -0.09961 -0.10738 -0.11236 0.11236 117 2S 0.02940 0.18074 0.31390 0.12283 -0.12283 118 3PX -0.04839 0.08228 0.10844 0.10401 -0.05147 119 3PY -0.08152 0.07201 0.14682 0.11071 -0.11071 120 3PZ 0.04839 -0.08228 -0.10844 -0.05147 0.10401 121 17 N 1S -0.52074 -0.23082 0.00000 0.00000 0.00000 122 2S 0.33891 0.44260 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.01449 124 2PY 0.00000 0.00000 -0.01449 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.01449 0.00000 126 3S 5.35096 2.48705 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.12489 128 3PY 0.00000 0.00000 0.12489 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.12489 0.00000 130 4XX -1.58652 -0.86788 0.00000 0.00000 0.00000 131 4YY -1.58652 -0.86788 0.00000 0.00000 0.00000 132 4ZZ -1.58652 -0.86788 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.20339 0.00000 134 4XZ 0.00000 0.00000 0.20339 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.20339 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.05908 0.31572 3 2PX -0.00989 0.01630 0.39269 4 2PY -0.00989 0.01630 -0.04565 0.39269 5 2PZ -0.00989 0.01630 -0.04565 -0.04565 0.39269 6 3S -0.17759 0.28729 0.04313 0.04313 0.04313 7 3PX -0.00098 0.00416 0.16217 -0.03888 -0.03888 8 3PY -0.00098 0.00416 -0.03888 0.16217 -0.03888 9 3PZ -0.00098 0.00416 -0.03888 -0.03888 0.16217 10 4XX -0.01402 -0.00796 -0.00396 0.00053 0.00053 11 4YY -0.01402 -0.00796 0.00053 -0.00396 0.00053 12 4ZZ -0.01402 -0.00796 0.00053 0.00053 -0.00396 13 4XY 0.00003 -0.00028 -0.00115 -0.00115 -0.02167 14 4XZ 0.00003 -0.00028 -0.00115 -0.02167 -0.00115 15 4YZ 0.00003 -0.00028 -0.02167 -0.00115 -0.00115 16 2 H 1S -0.05842 0.11410 0.15090 -0.16923 0.15090 17 2S -0.01082 0.03057 0.10988 -0.12493 0.10988 18 3PX 0.00309 -0.00581 0.00120 0.00473 -0.00636 19 3PY -0.00368 0.00660 0.00326 0.00196 0.00326 20 3PZ 0.00309 -0.00581 -0.00636 0.00473 0.00120 21 3 H 1S -0.05842 0.11410 0.15090 0.15090 -0.16923 22 2S -0.01082 0.03057 0.10988 0.10988 -0.12493 23 3PX 0.00309 -0.00581 0.00120 -0.00636 0.00473 24 3PY 0.00309 -0.00581 -0.00636 0.00120 0.00473 25 3PZ -0.00368 0.00660 0.00326 0.00326 0.00196 26 4 H 1S -0.05842 0.11410 -0.16923 0.15090 0.15090 27 2S -0.01082 0.03057 -0.12493 0.10988 0.10988 28 3PX -0.00368 0.00660 0.00196 0.00326 0.00326 29 3PY 0.00309 -0.00581 0.00473 0.00120 -0.00636 30 3PZ 0.00309 -0.00581 0.00473 -0.00636 0.00120 31 5 C 1S -0.00341 0.00556 -0.00827 -0.00827 0.00334 32 2S 0.00556 -0.01314 0.01910 0.01910 -0.00787 33 2PX 0.00827 -0.01910 0.01545 0.03941 0.00395 34 2PY 0.00827 -0.01910 0.03941 0.01545 0.00395 35 2PZ 0.00334 -0.00787 -0.00395 -0.00395 -0.00850 36 3S 0.01191 -0.01696 0.04000 0.04000 -0.03429 37 3PX 0.00626 -0.00953 0.00400 0.02794 0.00334 38 3PY 0.00626 -0.00953 0.02794 0.00400 0.00334 39 3PZ 0.00593 -0.00971 -0.00313 -0.00313 0.00656 40 4XX -0.00065 0.00106 -0.00240 -0.00298 -0.00147 41 4YY -0.00065 0.00106 -0.00298 -0.00240 -0.00147 42 4ZZ 0.00003 -0.00070 0.00320 0.00320 0.00298 43 4XY -0.00071 0.00181 -0.00436 -0.00436 -0.00116 44 4XZ -0.00093 0.00212 -0.00267 -0.00336 -0.00026 45 4YZ -0.00093 0.00212 -0.00336 -0.00267 -0.00026 46 6 H 1S 0.00378 -0.00865 0.01608 0.00448 -0.00229 47 2S 0.00095 -0.00414 0.00219 0.00950 0.00570 48 3PX 0.00007 -0.00047 0.00042 0.00098 0.00038 49 3PY -0.00016 0.00014 -0.00041 0.00075 0.00074 50 3PZ -0.00024 0.00031 -0.00054 0.00009 0.00025 51 7 H 1S -0.00759 0.01739 -0.02492 -0.02492 -0.00649 52 2S -0.00750 0.01903 -0.03835 -0.03835 -0.00080 53 3PX -0.00008 0.00022 -0.00011 0.00024 -0.00025 54 3PY -0.00008 0.00022 0.00024 -0.00011 -0.00025 55 3PZ 0.00015 -0.00021 -0.00026 -0.00026 -0.00006 56 8 H 1S 0.00378 -0.00865 0.00448 0.01608 -0.00229 57 2S 0.00095 -0.00414 0.00950 0.00219 0.00570 58 3PX -0.00016 0.00014 0.00075 -0.00041 0.00074 59 3PY 0.00007 -0.00047 0.00098 0.00042 0.00038 60 3PZ -0.00024 0.00031 0.00009 -0.00054 0.00025 61 9 C 1S -0.00341 0.00556 -0.00827 0.00334 -0.00827 62 2S 0.00556 -0.01314 0.01910 -0.00787 0.01910 63 2PX 0.00827 -0.01910 0.01545 0.00395 0.03941 64 2PY 0.00334 -0.00787 -0.00395 -0.00850 -0.00395 65 2PZ 0.00827 -0.01910 0.03941 0.00395 0.01545 66 3S 0.01191 -0.01696 0.04000 -0.03429 0.04000 67 3PX 0.00626 -0.00953 0.00400 0.00334 0.02794 68 3PY 0.00593 -0.00971 -0.00313 0.00656 -0.00313 69 3PZ 0.00626 -0.00953 0.02794 0.00334 0.00400 70 4XX -0.00065 0.00106 -0.00240 -0.00147 -0.00298 71 4YY 0.00003 -0.00070 0.00320 0.00298 0.00320 72 4ZZ -0.00065 0.00106 -0.00298 -0.00147 -0.00240 73 4XY -0.00093 0.00212 -0.00267 -0.00026 -0.00336 74 4XZ -0.00071 0.00181 -0.00436 -0.00116 -0.00436 75 4YZ -0.00093 0.00212 -0.00336 -0.00026 -0.00267 76 10 H 1S 0.00378 -0.00865 0.00448 -0.00229 0.01608 77 2S 0.00095 -0.00414 0.00950 0.00570 0.00219 78 3PX -0.00016 0.00014 0.00075 0.00074 -0.00041 79 3PY -0.00024 0.00031 0.00009 0.00025 -0.00054 80 3PZ 0.00007 -0.00047 0.00098 0.00038 0.00042 81 11 H 1S -0.00759 0.01739 -0.02492 -0.00649 -0.02492 82 2S -0.00750 0.01903 -0.03835 -0.00080 -0.03835 83 3PX -0.00008 0.00022 -0.00011 -0.00025 0.00024 84 3PY 0.00015 -0.00021 -0.00026 -0.00006 -0.00026 85 3PZ -0.00008 0.00022 0.00024 -0.00025 -0.00011 86 12 H 1S 0.00378 -0.00865 0.01608 -0.00229 0.00448 87 2S 0.00095 -0.00414 0.00219 0.00570 0.00950 88 3PX 0.00007 -0.00047 0.00042 0.00038 0.00098 89 3PY -0.00024 0.00031 -0.00054 0.00025 0.00009 90 3PZ -0.00016 0.00014 -0.00041 0.00074 0.00075 91 13 C 1S -0.00341 0.00556 0.00334 -0.00827 -0.00827 92 2S 0.00556 -0.01314 -0.00787 0.01910 0.01910 93 2PX 0.00334 -0.00787 -0.00850 -0.00395 -0.00395 94 2PY 0.00827 -0.01910 0.00395 0.01545 0.03941 95 2PZ 0.00827 -0.01910 0.00395 0.03941 0.01545 96 3S 0.01191 -0.01696 -0.03429 0.04000 0.04000 97 3PX 0.00593 -0.00971 0.00656 -0.00313 -0.00313 98 3PY 0.00626 -0.00953 0.00334 0.00400 0.02794 99 3PZ 0.00626 -0.00953 0.00334 0.02794 0.00400 100 4XX 0.00003 -0.00070 0.00298 0.00320 0.00320 101 4YY -0.00065 0.00106 -0.00147 -0.00240 -0.00298 102 4ZZ -0.00065 0.00106 -0.00147 -0.00298 -0.00240 103 4XY -0.00093 0.00212 -0.00026 -0.00267 -0.00336 104 4XZ -0.00093 0.00212 -0.00026 -0.00336 -0.00267 105 4YZ -0.00071 0.00181 -0.00116 -0.00436 -0.00436 106 14 H 1S 0.00378 -0.00865 -0.00229 0.01608 0.00448 107 2S 0.00095 -0.00414 0.00570 0.00219 0.00950 108 3PX -0.00024 0.00031 0.00025 -0.00054 0.00009 109 3PY 0.00007 -0.00047 0.00038 0.00042 0.00098 110 3PZ -0.00016 0.00014 0.00074 -0.00041 0.00075 111 15 H 1S -0.00759 0.01739 -0.00649 -0.02492 -0.02492 112 2S -0.00750 0.01903 -0.00080 -0.03835 -0.03835 113 3PX 0.00015 -0.00021 -0.00006 -0.00026 -0.00026 114 3PY -0.00008 0.00022 -0.00025 -0.00011 0.00024 115 3PZ -0.00008 0.00022 -0.00025 0.00024 -0.00011 116 16 H 1S 0.00378 -0.00865 -0.00229 0.00448 0.01608 117 2S 0.00095 -0.00414 0.00570 0.00950 0.00219 118 3PX -0.00024 0.00031 0.00025 0.00009 -0.00054 119 3PY -0.00016 0.00014 0.00074 0.00075 -0.00041 120 3PZ 0.00007 -0.00047 0.00038 0.00098 0.00042 121 17 N 1S 0.00668 -0.01105 0.03004 0.03004 0.03004 122 2S -0.00965 0.01516 -0.06609 -0.06609 -0.06609 123 2PX -0.03324 0.06750 -0.11267 -0.11479 -0.11479 124 2PY -0.03324 0.06750 -0.11479 -0.11267 -0.11479 125 2PZ -0.03324 0.06750 -0.11479 -0.11479 -0.11267 126 3S 0.00459 -0.01274 -0.08959 -0.08959 -0.08959 127 3PX -0.01285 0.02773 -0.05807 -0.07259 -0.07259 128 3PY -0.01285 0.02773 -0.07259 -0.05807 -0.07259 129 3PZ -0.01285 0.02773 -0.07259 -0.07259 -0.05807 130 4XX -0.00054 0.00066 0.00954 -0.00282 -0.00282 131 4YY -0.00054 0.00066 -0.00282 0.00954 -0.00282 132 4ZZ -0.00054 0.00066 -0.00282 -0.00282 0.00954 133 4XY -0.00381 0.00697 0.00024 0.00024 -0.00947 134 4XZ -0.00381 0.00697 0.00024 -0.00947 0.00024 135 4YZ -0.00381 0.00697 -0.00947 0.00024 0.00024 6 7 8 9 10 6 3S 0.29846 7 3PX 0.00741 0.07120 8 3PY 0.00741 -0.02229 0.07120 9 3PZ 0.00741 -0.02229 -0.02229 0.07120 10 4XX -0.00676 -0.00132 0.00037 0.00037 0.00056 11 4YY -0.00676 0.00037 -0.00132 0.00037 0.00021 12 4ZZ -0.00676 0.00037 0.00037 -0.00132 0.00021 13 4XY -0.00315 0.00115 0.00115 -0.00844 0.00009 14 4XZ -0.00315 0.00115 -0.00844 0.00115 0.00009 15 4YZ -0.00315 -0.00844 0.00115 0.00115 0.00004 16 2 H 1S 0.11621 0.06141 -0.08594 0.06141 -0.00366 17 2S 0.03284 0.04543 -0.06247 0.04543 -0.00127 18 3PX -0.00530 0.00059 0.00219 -0.00290 0.00012 19 3PY 0.00683 0.00101 0.00038 0.00101 -0.00017 20 3PZ -0.00530 -0.00290 0.00219 0.00059 0.00019 21 3 H 1S 0.11621 0.06141 0.06141 -0.08594 -0.00366 22 2S 0.03284 0.04543 0.04543 -0.06247 -0.00127 23 3PX -0.00530 0.00059 -0.00290 0.00219 0.00012 24 3PY -0.00530 -0.00290 0.00059 0.00219 0.00019 25 3PZ 0.00683 0.00101 0.00101 0.00038 -0.00017 26 4 H 1S 0.11621 -0.08594 0.06141 0.06141 -0.00115 27 2S 0.03284 -0.06247 0.04543 0.04543 -0.00008 28 3PX 0.00683 0.00038 0.00101 0.00101 -0.00015 29 3PY -0.00530 0.00219 0.00059 -0.00290 0.00008 30 3PZ -0.00530 0.00219 -0.00290 0.00059 0.00008 31 5 C 1S 0.01191 -0.00626 -0.00626 0.00593 -0.00065 32 2S -0.01696 0.00953 0.00953 -0.00971 0.00106 33 2PX -0.04000 0.00400 0.02794 0.00313 0.00240 34 2PY -0.04000 0.02794 0.00400 0.00313 0.00298 35 2PZ -0.03429 -0.00334 -0.00334 0.00656 -0.00147 36 3S -0.01409 0.01465 0.01465 -0.02243 0.00004 37 3PX -0.01465 -0.00163 0.01497 0.00142 0.00091 38 3PY -0.01465 0.01497 -0.00163 0.00142 0.00064 39 3PZ -0.02243 -0.00142 -0.00142 0.00812 -0.00014 40 4XX 0.00004 -0.00091 -0.00064 -0.00014 -0.00015 41 4YY 0.00004 -0.00064 -0.00091 -0.00014 0.00016 42 4ZZ 0.00051 0.00095 0.00095 0.00102 -0.00003 43 4XY 0.00133 -0.00106 -0.00106 -0.00032 0.00016 44 4XZ 0.00361 -0.00164 -0.00178 -0.00017 -0.00011 45 4YZ 0.00361 -0.00178 -0.00164 -0.00017 -0.00031 46 6 H 1S -0.01852 0.01051 -0.00308 -0.00009 -0.00036 47 2S -0.01052 0.00247 0.00087 0.00377 -0.00070 48 3PX -0.00122 0.00027 0.00042 0.00020 0.00004 49 3PY 0.00017 -0.00019 0.00037 0.00033 0.00004 50 3PZ 0.00030 -0.00046 0.00016 0.00026 -0.00003 51 7 H 1S 0.03878 -0.01166 -0.01166 -0.00846 -0.00107 52 2S 0.03448 -0.01656 -0.01656 -0.00178 -0.00091 53 3PX 0.00068 -0.00016 0.00024 -0.00036 0.00001 54 3PY 0.00068 0.00024 -0.00016 -0.00036 0.00001 55 3PZ -0.00028 -0.00012 -0.00012 -0.00008 -0.00003 56 8 H 1S -0.01852 -0.00308 0.01051 -0.00009 -0.00010 57 2S -0.01052 0.00087 0.00247 0.00377 -0.00006 58 3PX 0.00017 0.00037 -0.00019 0.00033 0.00003 59 3PY -0.00122 0.00042 0.00027 0.00020 0.00003 60 3PZ 0.00030 0.00016 -0.00046 0.00026 -0.00002 61 9 C 1S 0.01191 -0.00626 0.00593 -0.00626 -0.00065 62 2S -0.01696 0.00953 -0.00971 0.00953 0.00106 63 2PX -0.04000 0.00400 0.00313 0.02794 0.00240 64 2PY -0.03429 -0.00334 0.00656 -0.00334 -0.00147 65 2PZ -0.04000 0.02794 0.00313 0.00400 0.00298 66 3S -0.01409 0.01465 -0.02243 0.01465 0.00004 67 3PX -0.01465 -0.00163 0.00142 0.01497 0.00091 68 3PY -0.02243 -0.00142 0.00812 -0.00142 -0.00014 69 3PZ -0.01465 0.01497 0.00142 -0.00163 0.00064 70 4XX 0.00004 -0.00091 -0.00014 -0.00064 -0.00015 71 4YY 0.00051 0.00095 0.00102 0.00095 -0.00003 72 4ZZ 0.00004 -0.00064 -0.00014 -0.00091 0.00016 73 4XY 0.00361 -0.00164 -0.00017 -0.00178 -0.00011 74 4XZ 0.00133 -0.00106 -0.00032 -0.00106 0.00016 75 4YZ 0.00361 -0.00178 -0.00017 -0.00164 -0.00031 76 10 H 1S -0.01852 -0.00308 -0.00009 0.01051 -0.00010 77 2S -0.01052 0.00087 0.00377 0.00247 -0.00006 78 3PX 0.00017 0.00037 0.00033 -0.00019 0.00003 79 3PY 0.00030 0.00016 0.00026 -0.00046 -0.00002 80 3PZ -0.00122 0.00042 0.00020 0.00027 0.00003 81 11 H 1S 0.03878 -0.01166 -0.00846 -0.01166 -0.00107 82 2S 0.03448 -0.01656 -0.00178 -0.01656 -0.00091 83 3PX 0.00068 -0.00016 -0.00036 0.00024 0.00001 84 3PY -0.00028 -0.00012 -0.00008 -0.00012 -0.00003 85 3PZ 0.00068 0.00024 -0.00036 -0.00016 0.00001 86 12 H 1S -0.01852 0.01051 -0.00009 -0.00308 -0.00036 87 2S -0.01052 0.00247 0.00377 0.00087 -0.00070 88 3PX -0.00122 0.00027 0.00020 0.00042 0.00004 89 3PY 0.00030 -0.00046 0.00026 0.00016 -0.00003 90 3PZ 0.00017 -0.00019 0.00033 0.00037 0.00004 91 13 C 1S 0.01191 0.00593 -0.00626 -0.00626 0.00003 92 2S -0.01696 -0.00971 0.00953 0.00953 -0.00070 93 2PX -0.03429 0.00656 -0.00334 -0.00334 0.00298 94 2PY -0.04000 0.00313 0.00400 0.02794 -0.00320 95 2PZ -0.04000 0.00313 0.02794 0.00400 -0.00320 96 3S -0.01409 -0.02243 0.01465 0.01465 0.00051 97 3PX -0.02243 0.00812 -0.00142 -0.00142 0.00102 98 3PY -0.01465 0.00142 -0.00163 0.01497 -0.00095 99 3PZ -0.01465 0.00142 0.01497 -0.00163 -0.00095 100 4XX 0.00051 0.00102 0.00095 0.00095 0.00011 101 4YY 0.00004 -0.00014 -0.00091 -0.00064 -0.00003 102 4ZZ 0.00004 -0.00014 -0.00064 -0.00091 -0.00003 103 4XY 0.00361 -0.00017 -0.00164 -0.00178 0.00016 104 4XZ 0.00361 -0.00017 -0.00178 -0.00164 0.00016 105 4YZ 0.00133 -0.00032 -0.00106 -0.00106 -0.00031 106 14 H 1S -0.01852 -0.00009 0.01051 -0.00308 0.00101 107 2S -0.01052 0.00377 0.00247 0.00087 0.00097 108 3PX 0.00030 0.00026 -0.00046 0.00016 0.00002 109 3PY -0.00122 0.00020 0.00027 0.00042 -0.00003 110 3PZ 0.00017 0.00033 -0.00019 0.00037 -0.00007 111 15 H 1S 0.03878 -0.00846 -0.01166 -0.01166 0.00075 112 2S 0.03448 -0.00178 -0.01656 -0.01656 0.00040 113 3PX -0.00028 -0.00008 -0.00012 -0.00012 0.00008 114 3PY 0.00068 -0.00036 -0.00016 0.00024 -0.00002 115 3PZ 0.00068 -0.00036 0.00024 -0.00016 -0.00002 116 16 H 1S -0.01852 -0.00009 -0.00308 0.01051 0.00101 117 2S -0.01052 0.00377 0.00087 0.00247 0.00097 118 3PX 0.00030 0.00026 0.00016 -0.00046 0.00002 119 3PY 0.00017 0.00033 0.00037 -0.00019 -0.00007 120 3PZ -0.00122 0.00020 0.00042 0.00027 -0.00003 121 17 N 1S 0.02244 0.00114 0.00114 0.00114 -0.00055 122 2S -0.05582 -0.00269 -0.00269 -0.00269 0.00176 123 2PX 0.03410 -0.04483 -0.02965 -0.02965 -0.00956 124 2PY 0.03410 -0.02965 -0.04483 -0.02965 0.00298 125 2PZ 0.03410 -0.02965 -0.02965 -0.04483 0.00298 126 3S -0.09906 -0.00502 -0.00502 -0.00502 0.00289 127 3PX 0.00657 -0.02226 -0.01932 -0.01932 -0.00544 128 3PY 0.00657 -0.01932 -0.02226 -0.01932 0.00208 129 3PZ 0.00657 -0.01932 -0.01932 -0.02226 0.00208 130 4XX 0.00178 0.00441 -0.00207 -0.00207 -0.00014 131 4YY 0.00178 -0.00207 0.00441 -0.00207 0.00000 132 4ZZ 0.00178 -0.00207 -0.00207 0.00441 0.00000 133 4XY 0.00741 0.00040 0.00040 -0.00426 -0.00009 134 4XZ 0.00741 0.00040 -0.00426 0.00040 -0.00009 135 4YZ 0.00741 -0.00426 0.00040 0.00040 -0.00029 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00021 0.00056 13 4XY 0.00009 0.00004 0.00150 14 4XZ 0.00004 0.00009 0.00028 0.00150 15 4YZ 0.00009 0.00009 0.00028 0.00028 0.00150 16 2 H 1S -0.00115 -0.00366 -0.00840 0.00735 -0.00840 17 2S -0.00008 -0.00127 -0.00645 0.00586 -0.00645 18 3PX 0.00008 0.00019 0.00029 -0.00024 -0.00007 19 3PY -0.00015 -0.00017 -0.00022 -0.00016 -0.00022 20 3PZ 0.00008 0.00012 -0.00007 -0.00024 0.00029 21 3 H 1S -0.00366 -0.00115 0.00735 -0.00840 -0.00840 22 2S -0.00127 -0.00008 0.00586 -0.00645 -0.00645 23 3PX 0.00019 0.00008 -0.00024 0.00029 -0.00007 24 3PY 0.00012 0.00008 -0.00024 -0.00007 0.00029 25 3PZ -0.00017 -0.00015 -0.00016 -0.00022 -0.00022 26 4 H 1S -0.00366 -0.00366 -0.00840 -0.00840 0.00735 27 2S -0.00127 -0.00127 -0.00645 -0.00645 0.00586 28 3PX -0.00017 -0.00017 -0.00022 -0.00022 -0.00016 29 3PY 0.00012 0.00019 0.00029 -0.00007 -0.00024 30 3PZ 0.00019 0.00012 -0.00007 0.00029 -0.00024 31 5 C 1S -0.00065 0.00003 -0.00071 0.00093 0.00093 32 2S 0.00106 -0.00070 0.00181 -0.00212 -0.00212 33 2PX 0.00298 -0.00320 0.00436 -0.00267 -0.00336 34 2PY 0.00240 -0.00320 0.00436 -0.00336 -0.00267 35 2PZ -0.00147 0.00298 -0.00116 0.00026 0.00026 36 3S 0.00004 0.00051 0.00133 -0.00361 -0.00361 37 3PX 0.00064 -0.00095 0.00106 -0.00164 -0.00178 38 3PY 0.00091 -0.00095 0.00106 -0.00178 -0.00164 39 3PZ -0.00014 0.00102 -0.00032 0.00017 0.00017 40 4XX 0.00016 -0.00003 0.00016 0.00011 0.00031 41 4YY -0.00015 -0.00003 0.00016 0.00031 0.00011 42 4ZZ -0.00003 0.00011 -0.00031 -0.00016 -0.00016 43 4XY 0.00016 -0.00031 0.00044 0.00030 0.00030 44 4XZ -0.00031 0.00016 -0.00030 0.00036 0.00006 45 4YZ -0.00011 0.00016 -0.00030 0.00006 0.00036 46 6 H 1S -0.00010 0.00101 -0.00025 -0.00161 -0.00025 47 2S -0.00006 0.00097 -0.00100 -0.00140 0.00075 48 3PX 0.00003 -0.00003 0.00005 -0.00010 -0.00006 49 3PY 0.00003 -0.00007 0.00001 -0.00005 0.00001 50 3PZ -0.00002 0.00002 -0.00004 0.00004 0.00001 51 7 H 1S -0.00107 0.00075 -0.00157 0.00217 0.00217 52 2S -0.00091 0.00040 -0.00114 0.00298 0.00298 53 3PX 0.00001 -0.00002 0.00002 0.00001 -0.00002 54 3PY 0.00001 -0.00002 0.00002 -0.00002 0.00001 55 3PZ -0.00003 0.00008 -0.00007 0.00003 0.00003 56 8 H 1S -0.00036 0.00101 -0.00025 -0.00025 -0.00161 57 2S -0.00070 0.00097 -0.00100 0.00075 -0.00140 58 3PX 0.00004 -0.00007 0.00001 0.00001 -0.00005 59 3PY 0.00004 -0.00003 0.00005 -0.00006 -0.00010 60 3PZ -0.00003 0.00002 -0.00004 0.00001 0.00004 61 9 C 1S 0.00003 -0.00065 0.00093 -0.00071 0.00093 62 2S -0.00070 0.00106 -0.00212 0.00181 -0.00212 63 2PX -0.00320 0.00298 -0.00267 0.00436 -0.00336 64 2PY 0.00298 -0.00147 0.00026 -0.00116 0.00026 65 2PZ -0.00320 0.00240 -0.00336 0.00436 -0.00267 66 3S 0.00051 0.00004 -0.00361 0.00133 -0.00361 67 3PX -0.00095 0.00064 -0.00164 0.00106 -0.00178 68 3PY 0.00102 -0.00014 0.00017 -0.00032 0.00017 69 3PZ -0.00095 0.00091 -0.00178 0.00106 -0.00164 70 4XX -0.00003 0.00016 0.00011 0.00016 0.00031 71 4YY 0.00011 -0.00003 -0.00016 -0.00031 -0.00016 72 4ZZ -0.00003 -0.00015 0.00031 0.00016 0.00011 73 4XY 0.00016 -0.00031 0.00036 -0.00030 0.00006 74 4XZ -0.00031 0.00016 0.00030 0.00044 0.00030 75 4YZ 0.00016 -0.00011 0.00006 -0.00030 0.00036 76 10 H 1S 0.00101 -0.00036 -0.00025 -0.00025 -0.00161 77 2S 0.00097 -0.00070 0.00075 -0.00100 -0.00140 78 3PX -0.00007 0.00004 0.00001 0.00001 -0.00005 79 3PY 0.00002 -0.00003 0.00001 -0.00004 0.00004 80 3PZ -0.00003 0.00004 -0.00006 0.00005 -0.00010 81 11 H 1S 0.00075 -0.00107 0.00217 -0.00157 0.00217 82 2S 0.00040 -0.00091 0.00298 -0.00114 0.00298 83 3PX -0.00002 0.00001 0.00001 0.00002 -0.00002 84 3PY 0.00008 -0.00003 0.00003 -0.00007 0.00003 85 3PZ -0.00002 0.00001 -0.00002 0.00002 0.00001 86 12 H 1S 0.00101 -0.00010 -0.00161 -0.00025 -0.00025 87 2S 0.00097 -0.00006 -0.00140 -0.00100 0.00075 88 3PX -0.00003 0.00003 -0.00010 0.00005 -0.00006 89 3PY 0.00002 -0.00002 0.00004 -0.00004 0.00001 90 3PZ -0.00007 0.00003 -0.00005 0.00001 0.00001 91 13 C 1S -0.00065 -0.00065 0.00093 0.00093 -0.00071 92 2S 0.00106 0.00106 -0.00212 -0.00212 0.00181 93 2PX -0.00147 -0.00147 0.00026 0.00026 -0.00116 94 2PY 0.00240 0.00298 -0.00267 -0.00336 0.00436 95 2PZ 0.00298 0.00240 -0.00336 -0.00267 0.00436 96 3S 0.00004 0.00004 -0.00361 -0.00361 0.00133 97 3PX -0.00014 -0.00014 0.00017 0.00017 -0.00032 98 3PY 0.00091 0.00064 -0.00164 -0.00178 0.00106 99 3PZ 0.00064 0.00091 -0.00178 -0.00164 0.00106 100 4XX -0.00003 -0.00003 -0.00016 -0.00016 -0.00031 101 4YY -0.00015 0.00016 0.00011 0.00031 0.00016 102 4ZZ 0.00016 -0.00015 0.00031 0.00011 0.00016 103 4XY -0.00011 -0.00031 0.00036 0.00006 -0.00030 104 4XZ -0.00031 -0.00011 0.00006 0.00036 -0.00030 105 4YZ 0.00016 0.00016 0.00030 0.00030 0.00044 106 14 H 1S -0.00036 -0.00010 -0.00161 -0.00025 -0.00025 107 2S -0.00070 -0.00006 -0.00140 0.00075 -0.00100 108 3PX -0.00003 -0.00002 0.00004 0.00001 -0.00004 109 3PY 0.00004 0.00003 -0.00010 -0.00006 0.00005 110 3PZ 0.00004 0.00003 -0.00005 0.00001 0.00001 111 15 H 1S -0.00107 -0.00107 0.00217 0.00217 -0.00157 112 2S -0.00091 -0.00091 0.00298 0.00298 -0.00114 113 3PX -0.00003 -0.00003 0.00003 0.00003 -0.00007 114 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 115 3PZ 0.00001 0.00001 -0.00002 0.00001 0.00002 116 16 H 1S -0.00010 -0.00036 -0.00025 -0.00161 -0.00025 117 2S -0.00006 -0.00070 0.00075 -0.00140 -0.00100 118 3PX -0.00002 -0.00003 0.00001 0.00004 -0.00004 119 3PY 0.00003 0.00004 0.00001 -0.00005 0.00001 120 3PZ 0.00003 0.00004 -0.00006 -0.00010 0.00005 121 17 N 1S -0.00055 -0.00055 -0.00417 -0.00417 -0.00417 122 2S 0.00176 0.00176 0.00939 0.00939 0.00939 123 2PX 0.00298 0.00298 0.00490 0.00490 0.01560 124 2PY -0.00956 0.00298 0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00956 0.01560 0.00490 0.00490 126 3S 0.00289 0.00289 0.01226 0.01226 0.01226 127 3PX 0.00208 0.00208 0.00316 0.00316 0.00870 128 3PY -0.00544 0.00208 0.00316 0.00870 0.00316 129 3PZ 0.00208 -0.00544 0.00870 0.00316 0.00316 130 4XX 0.00000 0.00000 -0.00005 -0.00005 -0.00042 131 4YY -0.00014 0.00000 -0.00005 -0.00042 -0.00005 132 4ZZ 0.00000 -0.00014 -0.00042 -0.00005 -0.00005 133 4XY -0.00009 -0.00029 0.00077 -0.00004 -0.00004 134 4XZ -0.00029 -0.00009 -0.00004 0.00077 -0.00004 135 4YZ -0.00009 -0.00009 -0.00004 -0.00004 0.00077 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.13967 0.10132 18 3PX -0.00564 -0.00316 0.00026 19 3PY 0.00399 0.00180 -0.00013 0.00021 20 3PZ -0.00564 -0.00316 0.00012 -0.00013 0.00026 21 3 H 1S -0.02213 -0.03571 0.00248 0.00307 -0.00306 22 2S -0.03571 -0.03165 0.00282 0.00119 -0.00124 23 3PX 0.00248 0.00282 -0.00003 -0.00010 0.00004 24 3PY -0.00306 -0.00124 0.00004 -0.00012 0.00023 25 3PZ 0.00307 0.00119 -0.00010 0.00020 -0.00012 26 4 H 1S -0.02213 -0.03571 -0.00306 0.00307 0.00248 27 2S -0.03571 -0.03165 -0.00124 0.00119 0.00282 28 3PX 0.00307 0.00119 -0.00012 0.00020 -0.00010 29 3PY -0.00306 -0.00124 0.00023 -0.00012 0.00004 30 3PZ 0.00248 0.00282 0.00004 -0.00010 -0.00003 31 5 C 1S 0.00378 0.00095 -0.00007 0.00016 -0.00024 32 2S -0.00865 -0.00414 0.00047 -0.00014 0.00031 33 2PX -0.01608 -0.00219 0.00042 -0.00041 0.00054 34 2PY -0.00448 -0.00950 0.00098 0.00075 -0.00009 35 2PZ -0.00229 0.00570 -0.00038 -0.00074 0.00025 36 3S -0.01852 -0.01052 0.00122 -0.00017 0.00030 37 3PX -0.01051 -0.00247 0.00027 -0.00019 0.00046 38 3PY 0.00308 -0.00087 0.00042 0.00037 -0.00016 39 3PZ -0.00009 0.00377 -0.00020 -0.00033 0.00026 40 4XX -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 41 4YY -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 42 4ZZ 0.00101 0.00097 0.00003 0.00007 0.00002 43 4XY -0.00025 -0.00100 -0.00005 -0.00001 -0.00004 44 4XZ 0.00161 0.00140 -0.00010 -0.00005 -0.00004 45 4YZ 0.00025 -0.00075 -0.00006 0.00001 -0.00001 46 6 H 1S -0.00145 -0.00346 0.00030 0.00019 0.00008 47 2S -0.00346 -0.00454 0.00014 0.00022 0.00024 48 3PX -0.00030 -0.00014 0.00001 0.00000 0.00002 49 3PY -0.00019 -0.00022 0.00000 0.00002 0.00001 50 3PZ 0.00008 0.00024 -0.00002 -0.00001 0.00000 51 7 H 1S 0.00529 -0.00070 -0.00045 -0.00005 -0.00023 52 2S 0.00728 0.00009 -0.00078 -0.00017 -0.00024 53 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 54 3PY 0.00002 -0.00026 0.00001 0.00002 -0.00001 55 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 56 8 H 1S -0.00385 0.00768 -0.00016 -0.00066 0.00036 57 2S 0.00768 0.01404 -0.00033 -0.00039 0.00000 58 3PX 0.00066 0.00039 0.00000 0.00002 -0.00002 59 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 60 3PZ 0.00036 0.00000 0.00000 0.00002 -0.00001 61 9 C 1S -0.00759 -0.00750 0.00008 0.00015 0.00008 62 2S 0.01739 0.01903 -0.00022 -0.00021 -0.00022 63 2PX 0.02492 0.03835 -0.00011 0.00026 0.00024 64 2PY -0.00649 -0.00080 0.00025 -0.00006 0.00025 65 2PZ 0.02492 0.03835 0.00024 0.00026 -0.00011 66 3S 0.03878 0.03448 -0.00068 -0.00028 -0.00068 67 3PX 0.01166 0.01656 -0.00016 0.00012 0.00024 68 3PY -0.00846 -0.00178 0.00036 -0.00008 0.00036 69 3PZ 0.01166 0.01656 0.00024 0.00012 -0.00016 70 4XX -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 71 4YY 0.00075 0.00040 0.00002 0.00008 0.00002 72 4ZZ -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 73 4XY -0.00217 -0.00298 0.00001 -0.00003 -0.00002 74 4XZ -0.00157 -0.00114 -0.00002 -0.00007 -0.00002 75 4YZ -0.00217 -0.00298 -0.00002 -0.00003 0.00001 76 10 H 1S 0.00529 0.00728 -0.00002 0.00002 0.00009 77 2S -0.00070 0.00009 0.00026 0.00017 0.00001 78 3PX 0.00005 0.00017 0.00002 0.00001 0.00000 79 3PY -0.00023 -0.00024 0.00001 0.00001 0.00000 80 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 81 11 H 1S -0.01585 -0.02634 -0.00023 -0.00042 -0.00023 82 2S -0.02634 -0.03200 0.00000 -0.00049 0.00000 83 3PX 0.00023 0.00000 -0.00001 0.00000 -0.00001 84 3PY -0.00042 -0.00049 0.00000 -0.00001 0.00000 85 3PZ 0.00023 0.00000 -0.00001 0.00000 -0.00001 86 12 H 1S 0.00529 0.00728 0.00009 0.00002 -0.00002 87 2S -0.00070 0.00009 0.00001 0.00017 0.00026 88 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 89 3PY -0.00023 -0.00024 0.00000 0.00001 0.00001 90 3PZ 0.00005 0.00017 0.00000 0.00001 0.00002 91 13 C 1S 0.00378 0.00095 -0.00024 0.00016 -0.00007 92 2S -0.00865 -0.00414 0.00031 -0.00014 0.00047 93 2PX -0.00229 0.00570 0.00025 -0.00074 -0.00038 94 2PY -0.00448 -0.00950 -0.00009 0.00075 0.00098 95 2PZ -0.01608 -0.00219 0.00054 -0.00041 0.00042 96 3S -0.01852 -0.01052 0.00030 -0.00017 0.00122 97 3PX -0.00009 0.00377 0.00026 -0.00033 -0.00020 98 3PY 0.00308 -0.00087 -0.00016 0.00037 0.00042 99 3PZ -0.01051 -0.00247 0.00046 -0.00019 0.00027 100 4XX 0.00101 0.00097 0.00002 0.00007 0.00003 101 4YY -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 102 4ZZ -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 103 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 104 4XZ 0.00161 0.00140 -0.00004 -0.00005 -0.00010 105 4YZ -0.00025 -0.00100 -0.00004 -0.00001 -0.00005 106 14 H 1S -0.00385 0.00768 0.00036 -0.00066 -0.00016 107 2S 0.00768 0.01404 0.00000 -0.00039 -0.00033 108 3PX 0.00036 0.00000 -0.00001 0.00002 0.00000 109 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 110 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 111 15 H 1S 0.00529 -0.00070 -0.00023 -0.00005 -0.00045 112 2S 0.00728 0.00009 -0.00024 -0.00017 -0.00078 113 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 114 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 115 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S -0.00145 -0.00346 0.00008 0.00019 0.00030 117 2S -0.00346 -0.00454 0.00024 0.00022 0.00014 118 3PX 0.00008 0.00024 0.00000 -0.00001 -0.00002 119 3PY -0.00019 -0.00022 0.00001 0.00002 0.00000 120 3PZ -0.00030 -0.00014 0.00002 0.00000 0.00001 121 17 N 1S 0.00746 0.00522 0.00038 0.00037 0.00038 122 2S -0.01947 -0.01253 -0.00049 -0.00090 -0.00049 123 2PX -0.03041 -0.04534 -0.00157 -0.00151 -0.00118 124 2PY 0.00015 0.00422 -0.00161 -0.00181 -0.00161 125 2PZ -0.03041 -0.04534 -0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02079 -0.00001 -0.00187 -0.00001 127 3PX -0.01887 -0.02474 -0.00069 -0.00116 -0.00066 128 3PY -0.01092 -0.00353 -0.00057 -0.00132 -0.00057 129 3PZ -0.01887 -0.02474 -0.00066 -0.00116 -0.00069 130 4XX 0.00356 0.00208 0.00004 0.00006 -0.00020 131 4YY -0.00493 -0.00308 0.00012 -0.00001 0.00012 132 4ZZ 0.00356 0.00208 -0.00020 0.00006 0.00004 133 4XY -0.00150 -0.00305 0.00002 0.00008 -0.00015 134 4XZ 0.00664 0.00409 -0.00026 0.00005 -0.00026 135 4YZ -0.00150 -0.00305 -0.00015 0.00008 0.00002 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.13967 0.10132 23 3PX -0.00564 -0.00316 0.00026 24 3PY -0.00564 -0.00316 0.00012 0.00026 25 3PZ 0.00399 0.00180 -0.00013 -0.00013 0.00021 26 4 H 1S -0.02213 -0.03571 -0.00306 0.00248 0.00307 27 2S -0.03571 -0.03165 -0.00124 0.00282 0.00119 28 3PX 0.00307 0.00119 -0.00012 -0.00010 0.00020 29 3PY 0.00248 0.00282 0.00004 -0.00003 -0.00010 30 3PZ -0.00306 -0.00124 0.00023 0.00004 -0.00012 31 5 C 1S -0.00759 -0.00750 0.00008 0.00008 0.00015 32 2S 0.01739 0.01903 -0.00022 -0.00022 -0.00021 33 2PX 0.02492 0.03835 -0.00011 0.00024 0.00026 34 2PY 0.02492 0.03835 0.00024 -0.00011 0.00026 35 2PZ -0.00649 -0.00080 0.00025 0.00025 -0.00006 36 3S 0.03878 0.03448 -0.00068 -0.00068 -0.00028 37 3PX 0.01166 0.01656 -0.00016 0.00024 0.00012 38 3PY 0.01166 0.01656 0.00024 -0.00016 0.00012 39 3PZ -0.00846 -0.00178 0.00036 0.00036 -0.00008 40 4XX -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 41 4YY -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 42 4ZZ 0.00075 0.00040 0.00002 0.00002 0.00008 43 4XY -0.00157 -0.00114 -0.00002 -0.00002 -0.00007 44 4XZ -0.00217 -0.00298 0.00001 -0.00002 -0.00003 45 4YZ -0.00217 -0.00298 -0.00002 0.00001 -0.00003 46 6 H 1S 0.00529 0.00728 0.00009 -0.00002 0.00002 47 2S -0.00070 0.00009 0.00001 0.00026 0.00017 48 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 49 3PY 0.00005 0.00017 0.00000 0.00002 0.00001 50 3PZ -0.00023 -0.00024 0.00000 0.00001 0.00001 51 7 H 1S -0.01585 -0.02634 -0.00023 -0.00023 -0.00042 52 2S -0.02634 -0.03200 0.00000 0.00000 -0.00049 53 3PX 0.00023 0.00000 -0.00001 -0.00001 0.00000 54 3PY 0.00023 0.00000 -0.00001 -0.00001 0.00000 55 3PZ -0.00042 -0.00049 0.00000 0.00000 -0.00001 56 8 H 1S 0.00529 0.00728 -0.00002 0.00009 0.00002 57 2S -0.00070 0.00009 0.00026 0.00001 0.00017 58 3PX 0.00005 0.00017 0.00002 0.00000 0.00001 59 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 60 3PZ -0.00023 -0.00024 0.00001 0.00000 0.00001 61 9 C 1S 0.00378 0.00095 -0.00007 -0.00024 0.00016 62 2S -0.00865 -0.00414 0.00047 0.00031 -0.00014 63 2PX -0.01608 -0.00219 0.00042 0.00054 -0.00041 64 2PY -0.00229 0.00570 -0.00038 0.00025 -0.00074 65 2PZ -0.00448 -0.00950 0.00098 -0.00009 0.00075 66 3S -0.01852 -0.01052 0.00122 0.00030 -0.00017 67 3PX -0.01051 -0.00247 0.00027 0.00046 -0.00019 68 3PY -0.00009 0.00377 -0.00020 0.00026 -0.00033 69 3PZ 0.00308 -0.00087 0.00042 -0.00016 0.00037 70 4XX -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 71 4YY 0.00101 0.00097 0.00003 0.00002 0.00007 72 4ZZ -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 73 4XY 0.00161 0.00140 -0.00010 -0.00004 -0.00005 74 4XZ -0.00025 -0.00100 -0.00005 -0.00004 -0.00001 75 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 76 10 H 1S -0.00385 0.00768 -0.00016 0.00036 -0.00066 77 2S 0.00768 0.01404 -0.00033 0.00000 -0.00039 78 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 79 3PY 0.00036 0.00000 0.00000 -0.00001 0.00002 80 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 81 11 H 1S 0.00529 -0.00070 -0.00045 -0.00023 -0.00005 82 2S 0.00728 0.00009 -0.00078 -0.00024 -0.00017 83 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 85 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 86 12 H 1S -0.00145 -0.00346 0.00030 0.00008 0.00019 87 2S -0.00346 -0.00454 0.00014 0.00024 0.00022 88 3PX -0.00030 -0.00014 0.00001 0.00002 0.00000 89 3PY 0.00008 0.00024 -0.00002 0.00000 -0.00001 90 3PZ -0.00019 -0.00022 0.00000 0.00001 0.00002 91 13 C 1S 0.00378 0.00095 -0.00024 -0.00007 0.00016 92 2S -0.00865 -0.00414 0.00031 0.00047 -0.00014 93 2PX -0.00229 0.00570 0.00025 -0.00038 -0.00074 94 2PY -0.01608 -0.00219 0.00054 0.00042 -0.00041 95 2PZ -0.00448 -0.00950 -0.00009 0.00098 0.00075 96 3S -0.01852 -0.01052 0.00030 0.00122 -0.00017 97 3PX -0.00009 0.00377 0.00026 -0.00020 -0.00033 98 3PY -0.01051 -0.00247 0.00046 0.00027 -0.00019 99 3PZ 0.00308 -0.00087 -0.00016 0.00042 0.00037 100 4XX 0.00101 0.00097 0.00002 0.00003 0.00007 101 4YY -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 102 4ZZ -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 103 4XY 0.00161 0.00140 -0.00004 -0.00010 -0.00005 104 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 105 4YZ -0.00025 -0.00100 -0.00004 -0.00005 -0.00001 106 14 H 1S -0.00145 -0.00346 0.00008 0.00030 0.00019 107 2S -0.00346 -0.00454 0.00024 0.00014 0.00022 108 3PX 0.00008 0.00024 0.00000 -0.00002 -0.00001 109 3PY -0.00030 -0.00014 0.00002 0.00001 0.00000 110 3PZ -0.00019 -0.00022 0.00001 0.00000 0.00002 111 15 H 1S 0.00529 -0.00070 -0.00023 -0.00045 -0.00005 112 2S 0.00728 0.00009 -0.00024 -0.00078 -0.00017 113 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 114 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 116 16 H 1S -0.00385 0.00768 0.00036 -0.00016 -0.00066 117 2S 0.00768 0.01404 0.00000 -0.00033 -0.00039 118 3PX 0.00036 0.00000 -0.00001 0.00000 0.00002 119 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 120 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 0.00038 0.00038 0.00037 122 2S -0.01947 -0.01253 -0.00049 -0.00049 -0.00090 123 2PX -0.03041 -0.04534 -0.00157 -0.00118 -0.00151 124 2PY -0.03041 -0.04534 -0.00118 -0.00157 -0.00151 125 2PZ 0.00015 0.00422 -0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02079 -0.00001 -0.00001 -0.00187 127 3PX -0.01887 -0.02474 -0.00069 -0.00066 -0.00116 128 3PY -0.01887 -0.02474 -0.00066 -0.00069 -0.00116 129 3PZ -0.01092 -0.00353 -0.00057 -0.00057 -0.00132 130 4XX 0.00356 0.00208 0.00004 -0.00020 0.00006 131 4YY 0.00356 0.00208 -0.00020 0.00004 0.00006 132 4ZZ -0.00493 -0.00308 0.00012 0.00012 -0.00001 133 4XY 0.00664 0.00409 -0.00026 -0.00026 0.00005 134 4XZ -0.00150 -0.00305 0.00002 -0.00015 0.00008 135 4YZ -0.00150 -0.00305 -0.00015 0.00002 0.00008 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.13967 0.10132 28 3PX 0.00399 0.00180 0.00021 29 3PY -0.00564 -0.00316 -0.00013 0.00026 30 3PZ -0.00564 -0.00316 -0.00013 0.00012 0.00026 31 5 C 1S 0.00378 0.00095 0.00016 -0.00007 -0.00024 32 2S -0.00865 -0.00414 -0.00014 0.00047 0.00031 33 2PX -0.00448 -0.00950 0.00075 0.00098 -0.00009 34 2PY -0.01608 -0.00219 -0.00041 0.00042 0.00054 35 2PZ -0.00229 0.00570 -0.00074 -0.00038 0.00025 36 3S -0.01852 -0.01052 -0.00017 0.00122 0.00030 37 3PX 0.00308 -0.00087 0.00037 0.00042 -0.00016 38 3PY -0.01051 -0.00247 -0.00019 0.00027 0.00046 39 3PZ -0.00009 0.00377 -0.00033 -0.00020 0.00026 40 4XX -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 41 4YY -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 42 4ZZ 0.00101 0.00097 0.00007 0.00003 0.00002 43 4XY -0.00025 -0.00100 -0.00001 -0.00005 -0.00004 44 4XZ 0.00025 -0.00075 0.00001 -0.00006 -0.00001 45 4YZ 0.00161 0.00140 -0.00005 -0.00010 -0.00004 46 6 H 1S -0.00385 0.00768 -0.00066 -0.00016 0.00036 47 2S 0.00768 0.01404 -0.00039 -0.00033 0.00000 48 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 49 3PY 0.00066 0.00039 0.00002 0.00000 -0.00002 50 3PZ 0.00036 0.00000 0.00002 0.00000 -0.00001 51 7 H 1S 0.00529 -0.00070 -0.00005 -0.00045 -0.00023 52 2S 0.00728 0.00009 -0.00017 -0.00078 -0.00024 53 3PX 0.00002 -0.00026 0.00002 0.00001 -0.00001 54 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 56 8 H 1S -0.00145 -0.00346 0.00019 0.00030 0.00008 57 2S -0.00346 -0.00454 0.00022 0.00014 0.00024 58 3PX -0.00019 -0.00022 0.00002 0.00000 0.00001 59 3PY -0.00030 -0.00014 0.00000 0.00001 0.00002 60 3PZ 0.00008 0.00024 -0.00001 -0.00002 0.00000 61 9 C 1S 0.00378 0.00095 0.00016 -0.00024 -0.00007 62 2S -0.00865 -0.00414 -0.00014 0.00031 0.00047 63 2PX -0.00448 -0.00950 0.00075 -0.00009 0.00098 64 2PY -0.00229 0.00570 -0.00074 0.00025 -0.00038 65 2PZ -0.01608 -0.00219 -0.00041 0.00054 0.00042 66 3S -0.01852 -0.01052 -0.00017 0.00030 0.00122 67 3PX 0.00308 -0.00087 0.00037 -0.00016 0.00042 68 3PY -0.00009 0.00377 -0.00033 0.00026 -0.00020 69 3PZ -0.01051 -0.00247 -0.00019 0.00046 0.00027 70 4XX -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 71 4YY 0.00101 0.00097 0.00007 0.00002 0.00003 72 4ZZ -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 73 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 74 4XZ -0.00025 -0.00100 -0.00001 -0.00004 -0.00005 75 4YZ 0.00161 0.00140 -0.00005 -0.00004 -0.00010 76 10 H 1S -0.00145 -0.00346 0.00019 0.00008 0.00030 77 2S -0.00346 -0.00454 0.00022 0.00024 0.00014 78 3PX -0.00019 -0.00022 0.00002 0.00001 0.00000 79 3PY 0.00008 0.00024 -0.00001 0.00000 -0.00002 80 3PZ -0.00030 -0.00014 0.00000 0.00002 0.00001 81 11 H 1S 0.00529 -0.00070 -0.00005 -0.00023 -0.00045 82 2S 0.00728 0.00009 -0.00017 -0.00024 -0.00078 83 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 84 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 85 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 86 12 H 1S -0.00385 0.00768 -0.00066 0.00036 -0.00016 87 2S 0.00768 0.01404 -0.00039 0.00000 -0.00033 88 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 89 3PY 0.00036 0.00000 0.00002 -0.00001 0.00000 90 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 91 13 C 1S -0.00759 -0.00750 0.00015 0.00008 0.00008 92 2S 0.01739 0.01903 -0.00021 -0.00022 -0.00022 93 2PX -0.00649 -0.00080 -0.00006 0.00025 0.00025 94 2PY 0.02492 0.03835 0.00026 -0.00011 0.00024 95 2PZ 0.02492 0.03835 0.00026 0.00024 -0.00011 96 3S 0.03878 0.03448 -0.00028 -0.00068 -0.00068 97 3PX -0.00846 -0.00178 -0.00008 0.00036 0.00036 98 3PY 0.01166 0.01656 0.00012 -0.00016 0.00024 99 3PZ 0.01166 0.01656 0.00012 0.00024 -0.00016 100 4XX 0.00075 0.00040 0.00008 0.00002 0.00002 101 4YY -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 102 4ZZ -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 103 4XY -0.00217 -0.00298 -0.00003 0.00001 -0.00002 104 4XZ -0.00217 -0.00298 -0.00003 -0.00002 0.00001 105 4YZ -0.00157 -0.00114 -0.00007 -0.00002 -0.00002 106 14 H 1S 0.00529 0.00728 0.00002 0.00009 -0.00002 107 2S -0.00070 0.00009 0.00017 0.00001 0.00026 108 3PX -0.00023 -0.00024 0.00001 0.00000 0.00001 109 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 110 3PZ 0.00005 0.00017 0.00001 0.00000 0.00002 111 15 H 1S -0.01585 -0.02634 -0.00042 -0.00023 -0.00023 112 2S -0.02634 -0.03200 -0.00049 0.00000 0.00000 113 3PX -0.00042 -0.00049 -0.00001 0.00000 0.00000 114 3PY 0.00023 0.00000 0.00000 -0.00001 -0.00001 115 3PZ 0.00023 0.00000 0.00000 -0.00001 -0.00001 116 16 H 1S 0.00529 0.00728 0.00002 -0.00002 0.00009 117 2S -0.00070 0.00009 0.00017 0.00026 0.00001 118 3PX -0.00023 -0.00024 0.00001 0.00001 0.00000 119 3PY 0.00005 0.00017 0.00001 0.00002 0.00000 120 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 121 17 N 1S 0.00746 0.00522 0.00037 0.00038 0.00038 122 2S -0.01947 -0.01253 -0.00090 -0.00049 -0.00049 123 2PX 0.00015 0.00422 -0.00181 -0.00161 -0.00161 124 2PY -0.03041 -0.04534 -0.00151 -0.00157 -0.00118 125 2PZ -0.03041 -0.04534 -0.00151 -0.00118 -0.00157 126 3S -0.03826 -0.02079 -0.00187 -0.00001 -0.00001 127 3PX -0.01092 -0.00353 -0.00132 -0.00057 -0.00057 128 3PY -0.01887 -0.02474 -0.00116 -0.00069 -0.00066 129 3PZ -0.01887 -0.02474 -0.00116 -0.00066 -0.00069 130 4XX -0.00493 -0.00308 -0.00001 0.00012 0.00012 131 4YY 0.00356 0.00208 0.00006 0.00004 -0.00020 132 4ZZ 0.00356 0.00208 0.00006 -0.00020 0.00004 133 4XY -0.00150 -0.00305 0.00008 0.00002 -0.00015 134 4XZ -0.00150 -0.00305 0.00008 -0.00015 0.00002 135 4YZ 0.00664 0.00409 0.00005 -0.00026 -0.00026 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.05908 0.31572 33 2PX 0.00989 -0.01630 0.39269 34 2PY 0.00989 -0.01630 -0.04565 0.39269 35 2PZ -0.00989 0.01630 0.04565 0.04565 0.39269 36 3S -0.17759 0.28729 -0.04313 -0.04313 0.04313 37 3PX 0.00098 -0.00416 0.16217 -0.03888 0.03888 38 3PY 0.00098 -0.00416 -0.03888 0.16217 0.03888 39 3PZ -0.00098 0.00416 0.03888 0.03888 0.16217 40 4XX -0.01402 -0.00796 0.00396 -0.00053 0.00053 41 4YY -0.01402 -0.00796 -0.00053 0.00396 0.00053 42 4ZZ -0.01402 -0.00796 -0.00053 -0.00053 -0.00396 43 4XY 0.00003 -0.00028 0.00115 0.00115 -0.02167 44 4XZ -0.00003 0.00028 -0.00115 -0.02167 0.00115 45 4YZ -0.00003 0.00028 -0.02167 -0.00115 0.00115 46 6 H 1S -0.05842 0.11410 -0.15090 0.16923 0.15090 47 2S -0.01082 0.03057 -0.10988 0.12493 0.10988 48 3PX -0.00309 0.00581 0.00120 0.00473 0.00636 49 3PY 0.00368 -0.00660 0.00326 0.00196 -0.00326 50 3PZ 0.00309 -0.00581 0.00636 -0.00473 0.00120 51 7 H 1S -0.05842 0.11410 -0.15090 -0.15090 -0.16923 52 2S -0.01082 0.03057 -0.10988 -0.10988 -0.12493 53 3PX -0.00309 0.00581 0.00120 -0.00636 -0.00473 54 3PY -0.00309 0.00581 -0.00636 0.00120 -0.00473 55 3PZ -0.00368 0.00660 -0.00326 -0.00326 0.00196 56 8 H 1S -0.05842 0.11410 0.16923 -0.15090 0.15090 57 2S -0.01082 0.03057 0.12493 -0.10988 0.10988 58 3PX 0.00368 -0.00660 0.00196 0.00326 -0.00326 59 3PY -0.00309 0.00581 0.00473 0.00120 0.00636 60 3PZ 0.00309 -0.00581 -0.00473 0.00636 0.00120 61 9 C 1S -0.00341 0.00556 -0.00334 0.00827 -0.00827 62 2S 0.00556 -0.01314 0.00787 -0.01910 0.01910 63 2PX -0.00334 0.00787 -0.00850 -0.00395 0.00395 64 2PY -0.00827 0.01910 0.00395 0.01545 -0.03941 65 2PZ 0.00827 -0.01910 -0.00395 -0.03941 0.01545 66 3S 0.01191 -0.01696 0.03429 -0.04000 0.04000 67 3PX -0.00593 0.00971 0.00656 -0.00313 0.00313 68 3PY -0.00626 0.00953 0.00334 0.00400 -0.02794 69 3PZ 0.00626 -0.00953 -0.00334 -0.02794 0.00400 70 4XX 0.00003 -0.00070 -0.00298 -0.00320 0.00320 71 4YY -0.00065 0.00106 0.00147 0.00240 -0.00298 72 4ZZ -0.00065 0.00106 0.00147 0.00298 -0.00240 73 4XY -0.00093 0.00212 0.00026 0.00267 -0.00336 74 4XZ 0.00093 -0.00212 -0.00026 -0.00336 0.00267 75 4YZ 0.00071 -0.00181 -0.00116 -0.00436 0.00436 76 10 H 1S -0.00759 0.01739 0.00649 0.02492 -0.02492 77 2S -0.00750 0.01903 0.00080 0.03835 -0.03835 78 3PX -0.00015 0.00021 -0.00006 -0.00026 0.00026 79 3PY 0.00008 -0.00022 -0.00025 -0.00011 -0.00024 80 3PZ -0.00008 0.00022 0.00025 -0.00024 -0.00011 81 11 H 1S 0.00378 -0.00865 0.00229 -0.00448 0.01608 82 2S 0.00095 -0.00414 -0.00570 -0.00950 0.00219 83 3PX 0.00024 -0.00031 0.00025 0.00009 0.00054 84 3PY 0.00016 -0.00014 0.00074 0.00075 0.00041 85 3PZ 0.00007 -0.00047 -0.00038 -0.00098 0.00042 86 12 H 1S 0.00378 -0.00865 0.00229 -0.01608 0.00448 87 2S 0.00095 -0.00414 -0.00570 -0.00219 0.00950 88 3PX 0.00024 -0.00031 0.00025 -0.00054 -0.00009 89 3PY -0.00007 0.00047 0.00038 0.00042 -0.00098 90 3PZ -0.00016 0.00014 -0.00074 0.00041 0.00075 91 13 C 1S -0.00341 0.00556 0.00827 -0.00334 -0.00827 92 2S 0.00556 -0.01314 -0.01910 0.00787 0.01910 93 2PX -0.00827 0.01910 0.01545 0.00395 -0.03941 94 2PY -0.00334 0.00787 -0.00395 -0.00850 0.00395 95 2PZ 0.00827 -0.01910 -0.03941 -0.00395 0.01545 96 3S 0.01191 -0.01696 -0.04000 0.03429 0.04000 97 3PX -0.00626 0.00953 0.00400 0.00334 -0.02794 98 3PY -0.00593 0.00971 -0.00313 0.00656 0.00313 99 3PZ 0.00626 -0.00953 -0.02794 -0.00334 0.00400 100 4XX -0.00065 0.00106 0.00240 0.00147 -0.00298 101 4YY 0.00003 -0.00070 -0.00320 -0.00298 0.00320 102 4ZZ -0.00065 0.00106 0.00298 0.00147 -0.00240 103 4XY -0.00093 0.00212 0.00267 0.00026 -0.00336 104 4XZ 0.00071 -0.00181 -0.00436 -0.00116 0.00436 105 4YZ 0.00093 -0.00212 -0.00336 -0.00026 0.00267 106 14 H 1S 0.00378 -0.00865 -0.01608 0.00229 0.00448 107 2S 0.00095 -0.00414 -0.00219 -0.00570 0.00950 108 3PX -0.00007 0.00047 0.00042 0.00038 -0.00098 109 3PY 0.00024 -0.00031 -0.00054 0.00025 -0.00009 110 3PZ -0.00016 0.00014 0.00041 -0.00074 0.00075 111 15 H 1S 0.00378 -0.00865 -0.00448 0.00229 0.01608 112 2S 0.00095 -0.00414 -0.00950 -0.00570 0.00219 113 3PX 0.00016 -0.00014 0.00075 0.00074 0.00041 114 3PY 0.00024 -0.00031 0.00009 0.00025 0.00054 115 3PZ 0.00007 -0.00047 -0.00098 -0.00038 0.00042 116 16 H 1S -0.00759 0.01739 0.02492 0.00649 -0.02492 117 2S -0.00750 0.01903 0.03835 0.00080 -0.03835 118 3PX 0.00008 -0.00022 -0.00011 -0.00025 -0.00024 119 3PY -0.00015 0.00021 -0.00026 -0.00006 0.00026 120 3PZ -0.00008 0.00022 -0.00024 0.00025 -0.00011 121 17 N 1S 0.00668 -0.01105 -0.03004 -0.03004 0.03004 122 2S -0.00965 0.01516 0.06609 0.06609 -0.06609 123 2PX 0.03324 -0.06750 -0.11267 -0.11479 0.11479 124 2PY 0.03324 -0.06750 -0.11479 -0.11267 0.11479 125 2PZ -0.03324 0.06750 0.11479 0.11479 -0.11267 126 3S 0.00459 -0.01274 0.08959 0.08959 -0.08959 127 3PX 0.01285 -0.02773 -0.05807 -0.07259 0.07259 128 3PY 0.01285 -0.02773 -0.07259 -0.05807 0.07259 129 3PZ -0.01285 0.02773 0.07259 0.07259 -0.05807 130 4XX -0.00054 0.00066 -0.00954 0.00282 -0.00282 131 4YY -0.00054 0.00066 0.00282 -0.00954 -0.00282 132 4ZZ -0.00054 0.00066 0.00282 0.00282 0.00954 133 4XY -0.00381 0.00697 -0.00024 -0.00024 -0.00947 134 4XZ 0.00381 -0.00697 0.00024 -0.00947 -0.00024 135 4YZ 0.00381 -0.00697 -0.00947 0.00024 -0.00024 36 37 38 39 40 36 3S 0.29846 37 3PX -0.00741 0.07120 38 3PY -0.00741 -0.02229 0.07120 39 3PZ 0.00741 0.02229 0.02229 0.07120 40 4XX -0.00676 0.00132 -0.00037 0.00037 0.00056 41 4YY -0.00676 -0.00037 0.00132 0.00037 0.00021 42 4ZZ -0.00676 -0.00037 -0.00037 -0.00132 0.00021 43 4XY -0.00315 -0.00115 -0.00115 -0.00844 0.00009 44 4XZ 0.00315 0.00115 -0.00844 -0.00115 -0.00009 45 4YZ 0.00315 -0.00844 0.00115 -0.00115 -0.00004 46 6 H 1S 0.11621 -0.06141 0.08594 0.06141 -0.00366 47 2S 0.03284 -0.04543 0.06247 0.04543 -0.00127 48 3PX 0.00530 0.00059 0.00219 0.00290 -0.00012 49 3PY -0.00683 0.00101 0.00038 -0.00101 0.00017 50 3PZ -0.00530 0.00290 -0.00219 0.00059 0.00019 51 7 H 1S 0.11621 -0.06141 -0.06141 -0.08594 -0.00366 52 2S 0.03284 -0.04543 -0.04543 -0.06247 -0.00127 53 3PX 0.00530 0.00059 -0.00290 -0.00219 -0.00012 54 3PY 0.00530 -0.00290 0.00059 -0.00219 -0.00019 55 3PZ 0.00683 -0.00101 -0.00101 0.00038 -0.00017 56 8 H 1S 0.11621 0.08594 -0.06141 0.06141 -0.00115 57 2S 0.03284 0.06247 -0.04543 0.04543 -0.00008 58 3PX -0.00683 0.00038 0.00101 -0.00101 0.00015 59 3PY 0.00530 0.00219 0.00059 0.00290 -0.00008 60 3PZ -0.00530 -0.00219 0.00290 0.00059 0.00008 61 9 C 1S 0.01191 -0.00593 0.00626 -0.00626 0.00003 62 2S -0.01696 0.00971 -0.00953 0.00953 -0.00070 63 2PX 0.03429 0.00656 -0.00334 0.00334 -0.00298 64 2PY 0.04000 0.00313 0.00400 -0.02794 0.00320 65 2PZ -0.04000 -0.00313 -0.02794 0.00400 -0.00320 66 3S -0.01409 0.02243 -0.01465 0.01465 0.00051 67 3PX 0.02243 0.00812 -0.00142 0.00142 -0.00102 68 3PY 0.01465 0.00142 -0.00163 -0.01497 0.00095 69 3PZ -0.01465 -0.00142 -0.01497 -0.00163 -0.00095 70 4XX 0.00051 -0.00102 -0.00095 0.00095 0.00011 71 4YY 0.00004 0.00014 0.00091 -0.00064 -0.00003 72 4ZZ 0.00004 0.00014 0.00064 -0.00091 -0.00003 73 4XY 0.00361 0.00017 0.00164 -0.00178 0.00016 74 4XZ -0.00361 -0.00017 -0.00178 0.00164 -0.00016 75 4YZ -0.00133 -0.00032 -0.00106 0.00106 0.00031 76 10 H 1S 0.03878 0.00846 0.01166 -0.01166 0.00075 77 2S 0.03448 0.00178 0.01656 -0.01656 0.00040 78 3PX 0.00028 -0.00008 -0.00012 0.00012 -0.00008 79 3PY -0.00068 -0.00036 -0.00016 -0.00024 0.00002 80 3PZ 0.00068 0.00036 -0.00024 -0.00016 -0.00002 81 11 H 1S -0.01852 0.00009 0.00308 0.01051 0.00101 82 2S -0.01052 -0.00377 -0.00087 0.00247 0.00097 83 3PX -0.00030 0.00026 0.00016 0.00046 -0.00002 84 3PY -0.00017 0.00033 0.00037 0.00019 0.00007 85 3PZ -0.00122 -0.00020 -0.00042 0.00027 -0.00003 86 12 H 1S -0.01852 0.00009 -0.01051 -0.00308 0.00101 87 2S -0.01052 -0.00377 -0.00247 0.00087 0.00097 88 3PX -0.00030 0.00026 -0.00046 -0.00016 -0.00002 89 3PY 0.00122 0.00020 0.00027 -0.00042 0.00003 90 3PZ 0.00017 -0.00033 0.00019 0.00037 -0.00007 91 13 C 1S 0.01191 0.00626 -0.00593 -0.00626 -0.00065 92 2S -0.01696 -0.00953 0.00971 0.00953 0.00106 93 2PX 0.04000 0.00400 0.00313 -0.02794 -0.00240 94 2PY 0.03429 -0.00334 0.00656 0.00334 0.00147 95 2PZ -0.04000 -0.02794 -0.00313 0.00400 0.00298 96 3S -0.01409 -0.01465 0.02243 0.01465 0.00004 97 3PX 0.01465 -0.00163 0.00142 -0.01497 -0.00091 98 3PY 0.02243 -0.00142 0.00812 0.00142 0.00014 99 3PZ -0.01465 -0.01497 -0.00142 -0.00163 0.00064 100 4XX 0.00004 0.00091 0.00014 -0.00064 -0.00015 101 4YY 0.00051 -0.00095 -0.00102 0.00095 -0.00003 102 4ZZ 0.00004 0.00064 0.00014 -0.00091 0.00016 103 4XY 0.00361 0.00164 0.00017 -0.00178 -0.00011 104 4XZ -0.00133 -0.00106 -0.00032 0.00106 -0.00016 105 4YZ -0.00361 -0.00178 -0.00017 0.00164 0.00031 106 14 H 1S -0.01852 -0.01051 0.00009 -0.00308 -0.00036 107 2S -0.01052 -0.00247 -0.00377 0.00087 -0.00070 108 3PX 0.00122 0.00027 0.00020 -0.00042 -0.00004 109 3PY -0.00030 -0.00046 0.00026 -0.00016 0.00003 110 3PZ 0.00017 0.00019 -0.00033 0.00037 0.00004 111 15 H 1S -0.01852 0.00308 0.00009 0.01051 -0.00010 112 2S -0.01052 -0.00087 -0.00377 0.00247 -0.00006 113 3PX -0.00017 0.00037 0.00033 0.00019 -0.00003 114 3PY -0.00030 0.00016 0.00026 0.00046 0.00002 115 3PZ -0.00122 -0.00042 -0.00020 0.00027 0.00003 116 16 H 1S 0.03878 0.01166 0.00846 -0.01166 -0.00107 117 2S 0.03448 0.01656 0.00178 -0.01656 -0.00091 118 3PX -0.00068 -0.00016 -0.00036 -0.00024 -0.00001 119 3PY 0.00028 -0.00012 -0.00008 0.00012 0.00003 120 3PZ 0.00068 -0.00024 0.00036 -0.00016 0.00001 121 17 N 1S 0.02244 -0.00114 -0.00114 0.00114 -0.00055 122 2S -0.05582 0.00269 0.00269 -0.00269 0.00176 123 2PX -0.03410 -0.04483 -0.02965 0.02965 0.00956 124 2PY -0.03410 -0.02965 -0.04483 0.02965 -0.00298 125 2PZ 0.03410 0.02965 0.02965 -0.04483 0.00298 126 3S -0.09906 0.00502 0.00502 -0.00502 0.00289 127 3PX -0.00657 -0.02226 -0.01932 0.01932 0.00544 128 3PY -0.00657 -0.01932 -0.02226 0.01932 -0.00208 129 3PZ 0.00657 0.01932 0.01932 -0.02226 0.00208 130 4XX 0.00178 -0.00441 0.00207 -0.00207 -0.00014 131 4YY 0.00178 0.00207 -0.00441 -0.00207 0.00000 132 4ZZ 0.00178 0.00207 0.00207 0.00441 0.00000 133 4XY 0.00741 -0.00040 -0.00040 -0.00426 -0.00009 134 4XZ -0.00741 0.00040 -0.00426 -0.00040 0.00009 135 4YZ -0.00741 -0.00426 0.00040 -0.00040 0.00029 41 42 43 44 45 41 4YY 0.00056 42 4ZZ 0.00021 0.00056 43 4XY 0.00009 0.00004 0.00150 44 4XZ -0.00004 -0.00009 -0.00028 0.00150 45 4YZ -0.00009 -0.00009 -0.00028 0.00028 0.00150 46 6 H 1S -0.00115 -0.00366 -0.00840 -0.00735 0.00840 47 2S -0.00008 -0.00127 -0.00645 -0.00586 0.00645 48 3PX -0.00008 -0.00019 -0.00029 -0.00024 -0.00007 49 3PY 0.00015 0.00017 0.00022 -0.00016 -0.00022 50 3PZ 0.00008 0.00012 -0.00007 0.00024 -0.00029 51 7 H 1S -0.00366 -0.00115 0.00735 0.00840 0.00840 52 2S -0.00127 -0.00008 0.00586 0.00645 0.00645 53 3PX -0.00019 -0.00008 0.00024 0.00029 -0.00007 54 3PY -0.00012 -0.00008 0.00024 -0.00007 0.00029 55 3PZ -0.00017 -0.00015 -0.00016 0.00022 0.00022 56 8 H 1S -0.00366 -0.00366 -0.00840 0.00840 -0.00735 57 2S -0.00127 -0.00127 -0.00645 0.00645 -0.00586 58 3PX 0.00017 0.00017 0.00022 -0.00022 -0.00016 59 3PY -0.00012 -0.00019 -0.00029 -0.00007 -0.00024 60 3PZ 0.00019 0.00012 -0.00007 -0.00029 0.00024 61 9 C 1S -0.00065 -0.00065 0.00093 -0.00093 0.00071 62 2S 0.00106 0.00106 -0.00212 0.00212 -0.00181 63 2PX 0.00147 0.00147 -0.00026 0.00026 -0.00116 64 2PY -0.00240 -0.00298 0.00267 -0.00336 0.00436 65 2PZ 0.00298 0.00240 -0.00336 0.00267 -0.00436 66 3S 0.00004 0.00004 -0.00361 0.00361 -0.00133 67 3PX 0.00014 0.00014 -0.00017 0.00017 -0.00032 68 3PY -0.00091 -0.00064 0.00164 -0.00178 0.00106 69 3PZ 0.00064 0.00091 -0.00178 0.00164 -0.00106 70 4XX -0.00003 -0.00003 -0.00016 0.00016 0.00031 71 4YY -0.00015 0.00016 0.00011 -0.00031 -0.00016 72 4ZZ 0.00016 -0.00015 0.00031 -0.00011 -0.00016 73 4XY -0.00011 -0.00031 0.00036 -0.00006 0.00030 74 4XZ 0.00031 0.00011 -0.00006 0.00036 -0.00030 75 4YZ -0.00016 -0.00016 -0.00030 0.00030 0.00044 76 10 H 1S -0.00107 -0.00107 0.00217 -0.00217 0.00157 77 2S -0.00091 -0.00091 0.00298 -0.00298 0.00114 78 3PX 0.00003 0.00003 -0.00003 0.00003 -0.00007 79 3PY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 80 3PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00002 81 11 H 1S -0.00010 -0.00036 -0.00025 0.00161 0.00025 82 2S -0.00006 -0.00070 0.00075 0.00140 0.00100 83 3PX 0.00002 0.00003 -0.00001 0.00004 -0.00004 84 3PY -0.00003 -0.00004 -0.00001 -0.00005 0.00001 85 3PZ 0.00003 0.00004 -0.00006 0.00010 -0.00005 86 12 H 1S -0.00036 -0.00010 -0.00161 0.00025 0.00025 87 2S -0.00070 -0.00006 -0.00140 -0.00075 0.00100 88 3PX 0.00003 0.00002 -0.00004 0.00001 -0.00004 89 3PY -0.00004 -0.00003 0.00010 -0.00006 0.00005 90 3PZ 0.00004 0.00003 -0.00005 -0.00001 -0.00001 91 13 C 1S 0.00003 -0.00065 0.00093 0.00071 -0.00093 92 2S -0.00070 0.00106 -0.00212 -0.00181 0.00212 93 2PX 0.00320 -0.00298 0.00267 0.00436 -0.00336 94 2PY -0.00298 0.00147 -0.00026 -0.00116 0.00026 95 2PZ -0.00320 0.00240 -0.00336 -0.00436 0.00267 96 3S 0.00051 0.00004 -0.00361 -0.00133 0.00361 97 3PX 0.00095 -0.00064 0.00164 0.00106 -0.00178 98 3PY -0.00102 0.00014 -0.00017 -0.00032 0.00017 99 3PZ -0.00095 0.00091 -0.00178 -0.00106 0.00164 100 4XX -0.00003 0.00016 0.00011 -0.00016 -0.00031 101 4YY 0.00011 -0.00003 -0.00016 0.00031 0.00016 102 4ZZ -0.00003 -0.00015 0.00031 -0.00016 -0.00011 103 4XY 0.00016 -0.00031 0.00036 0.00030 -0.00006 104 4XZ 0.00031 -0.00016 -0.00030 0.00044 0.00030 105 4YZ -0.00016 0.00011 -0.00006 -0.00030 0.00036 106 14 H 1S 0.00101 -0.00010 -0.00161 0.00025 0.00025 107 2S 0.00097 -0.00006 -0.00140 0.00100 -0.00075 108 3PX 0.00003 -0.00003 0.00010 0.00005 -0.00006 109 3PY -0.00002 0.00002 -0.00004 -0.00004 0.00001 110 3PZ -0.00007 0.00003 -0.00005 -0.00001 -0.00001 111 15 H 1S 0.00101 -0.00036 -0.00025 0.00025 0.00161 112 2S 0.00097 -0.00070 0.00075 0.00100 0.00140 113 3PX 0.00007 -0.00004 -0.00001 0.00001 -0.00005 114 3PY -0.00002 0.00003 -0.00001 -0.00004 0.00004 115 3PZ -0.00003 0.00004 -0.00006 -0.00005 0.00010 116 16 H 1S 0.00075 -0.00107 0.00217 0.00157 -0.00217 117 2S 0.00040 -0.00091 0.00298 0.00114 -0.00298 118 3PX 0.00002 -0.00001 -0.00001 0.00002 -0.00002 119 3PY -0.00008 0.00003 -0.00003 -0.00007 0.00003 120 3PZ -0.00002 0.00001 -0.00002 -0.00002 -0.00001 121 17 N 1S -0.00055 -0.00055 -0.00417 0.00417 0.00417 122 2S 0.00176 0.00176 0.00939 -0.00939 -0.00939 123 2PX -0.00298 -0.00298 -0.00490 0.00490 0.01560 124 2PY 0.00956 -0.00298 -0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00956 0.01560 -0.00490 -0.00490 126 3S 0.00289 0.00289 0.01226 -0.01226 -0.01226 127 3PX -0.00208 -0.00208 -0.00316 0.00316 0.00870 128 3PY 0.00544 -0.00208 -0.00316 0.00870 0.00316 129 3PZ 0.00208 -0.00544 0.00870 -0.00316 -0.00316 130 4XX 0.00000 0.00000 -0.00005 0.00005 0.00042 131 4YY -0.00014 0.00000 -0.00005 0.00042 0.00005 132 4ZZ 0.00000 -0.00014 -0.00042 0.00005 0.00005 133 4XY -0.00009 -0.00029 0.00077 0.00004 0.00004 134 4XZ 0.00029 0.00009 0.00004 0.00077 -0.00004 135 4YZ 0.00009 0.00009 0.00004 -0.00004 0.00077 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.13967 0.10132 48 3PX 0.00564 0.00316 0.00026 49 3PY -0.00399 -0.00180 -0.00013 0.00021 50 3PZ -0.00564 -0.00316 -0.00012 0.00013 0.00026 51 7 H 1S -0.02213 -0.03571 -0.00248 -0.00307 -0.00306 52 2S -0.03571 -0.03165 -0.00282 -0.00119 -0.00124 53 3PX -0.00248 -0.00282 -0.00003 -0.00010 -0.00004 54 3PY 0.00306 0.00124 0.00004 -0.00012 -0.00023 55 3PZ 0.00307 0.00119 0.00010 -0.00020 -0.00012 56 8 H 1S -0.02213 -0.03571 0.00306 -0.00307 0.00248 57 2S -0.03571 -0.03165 0.00124 -0.00119 0.00282 58 3PX -0.00307 -0.00119 -0.00012 0.00020 0.00010 59 3PY 0.00306 0.00124 0.00023 -0.00012 -0.00004 60 3PZ 0.00248 0.00282 -0.00004 0.00010 -0.00003 61 9 C 1S 0.00378 0.00095 0.00024 -0.00016 -0.00007 62 2S -0.00865 -0.00414 -0.00031 0.00014 0.00047 63 2PX 0.00229 -0.00570 0.00025 -0.00074 0.00038 64 2PY 0.00448 0.00950 -0.00009 0.00075 -0.00098 65 2PZ -0.01608 -0.00219 -0.00054 0.00041 0.00042 66 3S -0.01852 -0.01052 -0.00030 0.00017 0.00122 67 3PX 0.00009 -0.00377 0.00026 -0.00033 0.00020 68 3PY -0.00308 0.00087 -0.00016 0.00037 -0.00042 69 3PZ -0.01051 -0.00247 -0.00046 0.00019 0.00027 70 4XX 0.00101 0.00097 -0.00002 -0.00007 0.00003 71 4YY -0.00010 -0.00006 0.00002 0.00003 -0.00003 72 4ZZ -0.00036 -0.00070 0.00003 0.00004 -0.00004 73 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 74 4XZ -0.00161 -0.00140 -0.00004 -0.00005 0.00010 75 4YZ 0.00025 0.00100 -0.00004 -0.00001 0.00005 76 10 H 1S 0.00529 -0.00070 0.00023 0.00005 -0.00045 77 2S 0.00728 0.00009 0.00024 0.00017 -0.00078 78 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 79 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 80 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 81 11 H 1S -0.00145 -0.00346 -0.00008 -0.00019 0.00030 82 2S -0.00346 -0.00454 -0.00024 -0.00022 0.00014 83 3PX -0.00008 -0.00024 0.00000 -0.00001 0.00002 84 3PY 0.00019 0.00022 0.00001 0.00002 0.00000 85 3PZ -0.00030 -0.00014 -0.00002 0.00000 0.00001 86 12 H 1S -0.00385 0.00768 -0.00036 0.00066 -0.00016 87 2S 0.00768 0.01404 0.00000 0.00039 -0.00033 88 3PX -0.00036 0.00000 -0.00001 0.00002 0.00000 89 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 90 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 91 13 C 1S -0.00759 -0.00750 -0.00008 -0.00015 0.00008 92 2S 0.01739 0.01903 0.00022 0.00021 -0.00022 93 2PX -0.02492 -0.03835 -0.00011 0.00026 -0.00024 94 2PY 0.00649 0.00080 0.00025 -0.00006 -0.00025 95 2PZ 0.02492 0.03835 -0.00024 -0.00026 -0.00011 96 3S 0.03878 0.03448 0.00068 0.00028 -0.00068 97 3PX -0.01166 -0.01656 -0.00016 0.00012 -0.00024 98 3PY 0.00846 0.00178 0.00036 -0.00008 -0.00036 99 3PZ 0.01166 0.01656 -0.00024 -0.00012 -0.00016 100 4XX -0.00107 -0.00091 0.00001 0.00003 -0.00001 101 4YY 0.00075 0.00040 -0.00002 -0.00008 0.00002 102 4ZZ -0.00107 -0.00091 0.00001 0.00003 -0.00001 103 4XY -0.00217 -0.00298 -0.00001 0.00003 -0.00002 104 4XZ 0.00157 0.00114 -0.00002 -0.00007 0.00002 105 4YZ 0.00217 0.00298 -0.00002 -0.00003 -0.00001 106 14 H 1S 0.00529 0.00728 -0.00009 -0.00002 -0.00002 107 2S -0.00070 0.00009 -0.00001 -0.00017 0.00026 108 3PX -0.00045 -0.00078 0.00000 0.00001 -0.00001 109 3PY 0.00023 0.00024 0.00000 0.00001 -0.00001 110 3PZ 0.00005 0.00017 0.00000 -0.00001 0.00002 111 15 H 1S 0.00529 0.00728 0.00002 -0.00002 0.00009 112 2S -0.00070 0.00009 -0.00026 -0.00017 0.00001 113 3PX -0.00005 -0.00017 0.00002 0.00001 0.00000 114 3PY 0.00023 0.00024 0.00001 0.00001 0.00000 115 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 116 16 H 1S -0.01585 -0.02634 0.00023 0.00042 -0.00023 117 2S -0.02634 -0.03200 0.00000 0.00049 0.00000 118 3PX -0.00023 0.00000 -0.00001 0.00000 0.00001 119 3PY 0.00042 0.00049 0.00000 -0.00001 0.00000 120 3PZ 0.00023 0.00000 0.00001 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 -0.00038 -0.00037 0.00038 122 2S -0.01947 -0.01253 0.00049 0.00090 -0.00049 123 2PX 0.03041 0.04534 -0.00157 -0.00151 0.00118 124 2PY -0.00015 -0.00422 -0.00161 -0.00181 0.00161 125 2PZ -0.03041 -0.04534 0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02079 0.00001 0.00187 -0.00001 127 3PX 0.01887 0.02474 -0.00069 -0.00116 0.00066 128 3PY 0.01092 0.00353 -0.00057 -0.00132 0.00057 129 3PZ -0.01887 -0.02474 0.00066 0.00116 -0.00069 130 4XX 0.00356 0.00208 -0.00004 -0.00006 -0.00020 131 4YY -0.00493 -0.00308 -0.00012 0.00001 0.00012 132 4ZZ 0.00356 0.00208 0.00020 -0.00006 0.00004 133 4XY -0.00150 -0.00305 -0.00002 -0.00008 -0.00015 134 4XZ -0.00664 -0.00409 -0.00026 0.00005 0.00026 135 4YZ 0.00150 0.00305 -0.00015 0.00008 -0.00002 51 52 53 54 55 51 7 H 1S 0.21393 52 2S 0.13967 0.10132 53 3PX 0.00564 0.00316 0.00026 54 3PY 0.00564 0.00316 0.00012 0.00026 55 3PZ 0.00399 0.00180 0.00013 0.00013 0.00021 56 8 H 1S -0.02213 -0.03571 0.00306 -0.00248 0.00307 57 2S -0.03571 -0.03165 0.00124 -0.00282 0.00119 58 3PX -0.00307 -0.00119 -0.00012 -0.00010 -0.00020 59 3PY -0.00248 -0.00282 0.00004 -0.00003 0.00010 60 3PZ -0.00306 -0.00124 -0.00023 -0.00004 -0.00012 61 9 C 1S 0.00378 0.00095 0.00024 0.00007 0.00016 62 2S -0.00865 -0.00414 -0.00031 -0.00047 -0.00014 63 2PX 0.00229 -0.00570 0.00025 -0.00038 0.00074 64 2PY 0.01608 0.00219 0.00054 0.00042 0.00041 65 2PZ -0.00448 -0.00950 0.00009 -0.00098 0.00075 66 3S -0.01852 -0.01052 -0.00030 -0.00122 -0.00017 67 3PX 0.00009 -0.00377 0.00026 -0.00020 0.00033 68 3PY 0.01051 0.00247 0.00046 0.00027 0.00019 69 3PZ 0.00308 -0.00087 0.00016 -0.00042 0.00037 70 4XX 0.00101 0.00097 -0.00002 -0.00003 0.00007 71 4YY -0.00036 -0.00070 0.00003 0.00004 -0.00004 72 4ZZ -0.00010 -0.00006 0.00002 0.00003 -0.00003 73 4XY 0.00161 0.00140 0.00004 0.00010 -0.00005 74 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 75 4YZ 0.00025 0.00100 -0.00004 -0.00005 0.00001 76 10 H 1S 0.00529 -0.00070 0.00023 0.00045 -0.00005 77 2S 0.00728 0.00009 0.00024 0.00078 -0.00017 78 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 79 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 81 11 H 1S -0.00385 0.00768 -0.00036 0.00016 -0.00066 82 2S 0.00768 0.01404 0.00000 0.00033 -0.00039 83 3PX -0.00036 0.00000 -0.00001 0.00000 -0.00002 84 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 85 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 86 12 H 1S -0.00145 -0.00346 -0.00008 -0.00030 0.00019 87 2S -0.00346 -0.00454 -0.00024 -0.00014 0.00022 88 3PX -0.00008 -0.00024 0.00000 -0.00002 0.00001 89 3PY 0.00030 0.00014 0.00002 0.00001 0.00000 90 3PZ -0.00019 -0.00022 -0.00001 0.00000 0.00002 91 13 C 1S 0.00378 0.00095 0.00007 0.00024 0.00016 92 2S -0.00865 -0.00414 -0.00047 -0.00031 -0.00014 93 2PX 0.01608 0.00219 0.00042 0.00054 0.00041 94 2PY 0.00229 -0.00570 -0.00038 0.00025 0.00074 95 2PZ -0.00448 -0.00950 -0.00098 0.00009 0.00075 96 3S -0.01852 -0.01052 -0.00122 -0.00030 -0.00017 97 3PX 0.01051 0.00247 0.00027 0.00046 0.00019 98 3PY 0.00009 -0.00377 -0.00020 0.00026 0.00033 99 3PZ 0.00308 -0.00087 -0.00042 0.00016 0.00037 100 4XX -0.00036 -0.00070 0.00004 0.00003 -0.00004 101 4YY 0.00101 0.00097 -0.00003 -0.00002 0.00007 102 4ZZ -0.00010 -0.00006 0.00003 0.00002 -0.00003 103 4XY 0.00161 0.00140 0.00010 0.00004 -0.00005 104 4XZ 0.00025 0.00100 -0.00005 -0.00004 0.00001 105 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 106 14 H 1S -0.00145 -0.00346 -0.00030 -0.00008 0.00019 107 2S -0.00346 -0.00454 -0.00014 -0.00024 0.00022 108 3PX 0.00030 0.00014 0.00001 0.00002 0.00000 109 3PY -0.00008 -0.00024 -0.00002 0.00000 0.00001 110 3PZ -0.00019 -0.00022 0.00000 -0.00001 0.00002 111 15 H 1S -0.00385 0.00768 0.00016 -0.00036 -0.00066 112 2S 0.00768 0.01404 0.00033 0.00000 -0.00039 113 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 114 3PY -0.00036 0.00000 0.00000 -0.00001 -0.00002 115 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 116 16 H 1S 0.00529 -0.00070 0.00045 0.00023 -0.00005 117 2S 0.00728 0.00009 0.00078 0.00024 -0.00017 118 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 119 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 120 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 121 17 N 1S 0.00746 0.00522 -0.00038 -0.00038 0.00037 122 2S -0.01947 -0.01253 0.00049 0.00049 -0.00090 123 2PX 0.03041 0.04534 -0.00157 -0.00118 0.00151 124 2PY 0.03041 0.04534 -0.00118 -0.00157 0.00151 125 2PZ 0.00015 0.00422 0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02079 0.00001 0.00001 -0.00187 127 3PX 0.01887 0.02474 -0.00069 -0.00066 0.00116 128 3PY 0.01887 0.02474 -0.00066 -0.00069 0.00116 129 3PZ -0.01092 -0.00353 0.00057 0.00057 -0.00132 130 4XX 0.00356 0.00208 -0.00004 0.00020 0.00006 131 4YY 0.00356 0.00208 0.00020 -0.00004 0.00006 132 4ZZ -0.00493 -0.00308 -0.00012 -0.00012 -0.00001 133 4XY 0.00664 0.00409 0.00026 0.00026 0.00005 134 4XZ 0.00150 0.00305 0.00002 -0.00015 -0.00008 135 4YZ 0.00150 0.00305 -0.00015 0.00002 -0.00008 56 57 58 59 60 56 8 H 1S 0.21393 57 2S 0.13967 0.10132 58 3PX -0.00399 -0.00180 0.00021 59 3PY 0.00564 0.00316 -0.00013 0.00026 60 3PZ -0.00564 -0.00316 0.00013 -0.00012 0.00026 61 9 C 1S -0.00759 -0.00750 -0.00015 -0.00008 0.00008 62 2S 0.01739 0.01903 0.00021 0.00022 -0.00022 63 2PX 0.00649 0.00080 -0.00006 0.00025 -0.00025 64 2PY -0.02492 -0.03835 0.00026 -0.00011 -0.00024 65 2PZ 0.02492 0.03835 -0.00026 -0.00024 -0.00011 66 3S 0.03878 0.03448 0.00028 0.00068 -0.00068 67 3PX 0.00846 0.00178 -0.00008 0.00036 -0.00036 68 3PY -0.01166 -0.01656 0.00012 -0.00016 -0.00024 69 3PZ 0.01166 0.01656 -0.00012 -0.00024 -0.00016 70 4XX 0.00075 0.00040 -0.00008 -0.00002 0.00002 71 4YY -0.00107 -0.00091 0.00003 0.00001 -0.00001 72 4ZZ -0.00107 -0.00091 0.00003 0.00001 -0.00001 73 4XY -0.00217 -0.00298 0.00003 -0.00001 -0.00002 74 4XZ 0.00217 0.00298 -0.00003 -0.00002 -0.00001 75 4YZ 0.00157 0.00114 -0.00007 -0.00002 0.00002 76 10 H 1S -0.01585 -0.02634 0.00042 0.00023 -0.00023 77 2S -0.02634 -0.03200 0.00049 0.00000 0.00000 78 3PX 0.00042 0.00049 -0.00001 0.00000 0.00000 79 3PY -0.00023 0.00000 0.00000 -0.00001 0.00001 80 3PZ 0.00023 0.00000 0.00000 0.00001 -0.00001 81 11 H 1S 0.00529 0.00728 -0.00002 0.00002 0.00009 82 2S -0.00070 0.00009 -0.00017 -0.00026 0.00001 83 3PX 0.00023 0.00024 0.00001 0.00001 0.00000 84 3PY -0.00005 -0.00017 0.00001 0.00002 0.00000 85 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 86 12 H 1S 0.00529 0.00728 -0.00002 -0.00009 -0.00002 87 2S -0.00070 0.00009 -0.00017 -0.00001 0.00026 88 3PX 0.00023 0.00024 0.00001 0.00000 -0.00001 89 3PY -0.00045 -0.00078 0.00001 0.00000 -0.00001 90 3PZ 0.00005 0.00017 -0.00001 0.00000 0.00002 91 13 C 1S 0.00378 0.00095 -0.00016 0.00024 -0.00007 92 2S -0.00865 -0.00414 0.00014 -0.00031 0.00047 93 2PX 0.00448 0.00950 0.00075 -0.00009 -0.00098 94 2PY 0.00229 -0.00570 -0.00074 0.00025 0.00038 95 2PZ -0.01608 -0.00219 0.00041 -0.00054 0.00042 96 3S -0.01852 -0.01052 0.00017 -0.00030 0.00122 97 3PX -0.00308 0.00087 0.00037 -0.00016 -0.00042 98 3PY 0.00009 -0.00377 -0.00033 0.00026 0.00020 99 3PZ -0.01051 -0.00247 0.00019 -0.00046 0.00027 100 4XX -0.00010 -0.00006 0.00003 0.00002 -0.00003 101 4YY 0.00101 0.00097 -0.00007 -0.00002 0.00003 102 4ZZ -0.00036 -0.00070 0.00004 0.00003 -0.00004 103 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 104 4XZ 0.00025 0.00100 -0.00001 -0.00004 0.00005 105 4YZ -0.00161 -0.00140 -0.00005 -0.00004 0.00010 106 14 H 1S -0.00385 0.00768 0.00066 -0.00036 -0.00016 107 2S 0.00768 0.01404 0.00039 0.00000 -0.00033 108 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 109 3PY -0.00036 0.00000 0.00002 -0.00001 0.00000 110 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 111 15 H 1S -0.00145 -0.00346 -0.00019 -0.00008 0.00030 112 2S -0.00346 -0.00454 -0.00022 -0.00024 0.00014 113 3PX 0.00019 0.00022 0.00002 0.00001 0.00000 114 3PY -0.00008 -0.00024 -0.00001 0.00000 0.00002 115 3PZ -0.00030 -0.00014 0.00000 -0.00002 0.00001 116 16 H 1S 0.00529 -0.00070 0.00005 0.00023 -0.00045 117 2S 0.00728 0.00009 0.00017 0.00024 -0.00078 118 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 119 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 120 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 -0.00037 -0.00038 0.00038 122 2S -0.01947 -0.01253 0.00090 0.00049 -0.00049 123 2PX -0.00015 -0.00422 -0.00181 -0.00161 0.00161 124 2PY 0.03041 0.04534 -0.00151 -0.00157 0.00118 125 2PZ -0.03041 -0.04534 0.00151 0.00118 -0.00157 126 3S -0.03826 -0.02079 0.00187 0.00001 -0.00001 127 3PX 0.01092 0.00353 -0.00132 -0.00057 0.00057 128 3PY 0.01887 0.02474 -0.00116 -0.00069 0.00066 129 3PZ -0.01887 -0.02474 0.00116 0.00066 -0.00069 130 4XX -0.00493 -0.00308 0.00001 -0.00012 0.00012 131 4YY 0.00356 0.00208 -0.00006 -0.00004 -0.00020 132 4ZZ 0.00356 0.00208 -0.00006 0.00020 0.00004 133 4XY -0.00150 -0.00305 -0.00008 -0.00002 -0.00015 134 4XZ 0.00150 0.00305 0.00008 -0.00015 -0.00002 135 4YZ -0.00664 -0.00409 0.00005 -0.00026 0.00026 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.05908 0.31572 63 2PX 0.00989 -0.01630 0.39269 64 2PY -0.00989 0.01630 0.04565 0.39269 65 2PZ 0.00989 -0.01630 -0.04565 0.04565 0.39269 66 3S -0.17759 0.28729 -0.04313 0.04313 -0.04313 67 3PX 0.00098 -0.00416 0.16217 0.03888 -0.03888 68 3PY -0.00098 0.00416 0.03888 0.16217 0.03888 69 3PZ 0.00098 -0.00416 -0.03888 0.03888 0.16217 70 4XX -0.01402 -0.00796 0.00396 0.00053 -0.00053 71 4YY -0.01402 -0.00796 -0.00053 -0.00396 -0.00053 72 4ZZ -0.01402 -0.00796 -0.00053 0.00053 0.00396 73 4XY -0.00003 0.00028 -0.00115 0.00115 -0.02167 74 4XZ 0.00003 -0.00028 0.00115 -0.02167 0.00115 75 4YZ -0.00003 0.00028 -0.02167 0.00115 -0.00115 76 10 H 1S -0.05842 0.11410 0.16923 0.15090 -0.15090 77 2S -0.01082 0.03057 0.12493 0.10988 -0.10988 78 3PX 0.00368 -0.00660 0.00196 -0.00326 0.00326 79 3PY 0.00309 -0.00581 -0.00473 0.00120 0.00636 80 3PZ -0.00309 0.00581 0.00473 0.00636 0.00120 81 11 H 1S -0.05842 0.11410 -0.15090 -0.16923 -0.15090 82 2S -0.01082 0.03057 -0.10988 -0.12493 -0.10988 83 3PX -0.00309 0.00581 0.00120 -0.00473 -0.00636 84 3PY -0.00368 0.00660 -0.00326 0.00196 -0.00326 85 3PZ -0.00309 0.00581 -0.00636 -0.00473 0.00120 86 12 H 1S -0.05842 0.11410 -0.15090 0.15090 0.16923 87 2S -0.01082 0.03057 -0.10988 0.10988 0.12493 88 3PX -0.00309 0.00581 0.00120 0.00636 0.00473 89 3PY 0.00309 -0.00581 0.00636 0.00120 -0.00473 90 3PZ 0.00368 -0.00660 0.00326 -0.00326 0.00196 91 13 C 1S -0.00341 0.00556 0.00827 -0.00827 -0.00334 92 2S 0.00556 -0.01314 -0.01910 0.01910 0.00787 93 2PX -0.00827 0.01910 0.01545 -0.03941 0.00395 94 2PY 0.00827 -0.01910 -0.03941 0.01545 -0.00395 95 2PZ -0.00334 0.00787 -0.00395 0.00395 -0.00850 96 3S 0.01191 -0.01696 -0.04000 0.04000 0.03429 97 3PX -0.00626 0.00953 0.00400 -0.02794 0.00334 98 3PY 0.00626 -0.00953 -0.02794 0.00400 -0.00334 99 3PZ -0.00593 0.00971 -0.00313 0.00313 0.00656 100 4XX -0.00065 0.00106 0.00240 -0.00298 0.00147 101 4YY -0.00065 0.00106 0.00298 -0.00240 0.00147 102 4ZZ 0.00003 -0.00070 -0.00320 0.00320 -0.00298 103 4XY 0.00071 -0.00181 -0.00436 0.00436 -0.00116 104 4XZ -0.00093 0.00212 0.00267 -0.00336 0.00026 105 4YZ 0.00093 -0.00212 -0.00336 0.00267 -0.00026 106 14 H 1S -0.00759 0.01739 0.02492 -0.02492 0.00649 107 2S -0.00750 0.01903 0.03835 -0.03835 0.00080 108 3PX 0.00008 -0.00022 -0.00011 -0.00024 -0.00025 109 3PY -0.00008 0.00022 -0.00024 -0.00011 0.00025 110 3PZ -0.00015 0.00021 -0.00026 0.00026 -0.00006 111 15 H 1S 0.00378 -0.00865 -0.00448 0.01608 0.00229 112 2S 0.00095 -0.00414 -0.00950 0.00219 -0.00570 113 3PX 0.00016 -0.00014 0.00075 0.00041 0.00074 114 3PY 0.00007 -0.00047 -0.00098 0.00042 -0.00038 115 3PZ 0.00024 -0.00031 0.00009 0.00054 0.00025 116 16 H 1S 0.00378 -0.00865 -0.01608 0.00448 0.00229 117 2S 0.00095 -0.00414 -0.00219 0.00950 -0.00570 118 3PX -0.00007 0.00047 0.00042 -0.00098 0.00038 119 3PY -0.00016 0.00014 0.00041 0.00075 -0.00074 120 3PZ 0.00024 -0.00031 -0.00054 -0.00009 0.00025 121 17 N 1S 0.00668 -0.01105 -0.03004 0.03004 -0.03004 122 2S -0.00965 0.01516 0.06609 -0.06609 0.06609 123 2PX 0.03324 -0.06750 -0.11267 0.11479 -0.11479 124 2PY -0.03324 0.06750 0.11479 -0.11267 0.11479 125 2PZ 0.03324 -0.06750 -0.11479 0.11479 -0.11267 126 3S 0.00459 -0.01274 0.08959 -0.08959 0.08959 127 3PX 0.01285 -0.02773 -0.05807 0.07259 -0.07259 128 3PY -0.01285 0.02773 0.07259 -0.05807 0.07259 129 3PZ 0.01285 -0.02773 -0.07259 0.07259 -0.05807 130 4XX -0.00054 0.00066 -0.00954 -0.00282 0.00282 131 4YY -0.00054 0.00066 0.00282 0.00954 0.00282 132 4ZZ -0.00054 0.00066 0.00282 -0.00282 -0.00954 133 4XY 0.00381 -0.00697 0.00024 -0.00024 -0.00947 134 4XZ -0.00381 0.00697 -0.00024 -0.00947 -0.00024 135 4YZ 0.00381 -0.00697 -0.00947 -0.00024 0.00024 66 67 68 69 70 66 3S 0.29846 67 3PX -0.00741 0.07120 68 3PY 0.00741 0.02229 0.07120 69 3PZ -0.00741 -0.02229 0.02229 0.07120 70 4XX -0.00676 0.00132 0.00037 -0.00037 0.00056 71 4YY -0.00676 -0.00037 -0.00132 -0.00037 0.00021 72 4ZZ -0.00676 -0.00037 0.00037 0.00132 0.00021 73 4XY 0.00315 0.00115 -0.00115 -0.00844 -0.00009 74 4XZ -0.00315 -0.00115 -0.00844 -0.00115 0.00009 75 4YZ 0.00315 -0.00844 -0.00115 0.00115 -0.00004 76 10 H 1S 0.11621 0.08594 0.06141 -0.06141 -0.00115 77 2S 0.03284 0.06247 0.04543 -0.04543 -0.00008 78 3PX -0.00683 0.00038 -0.00101 0.00101 0.00015 79 3PY -0.00530 -0.00219 0.00059 0.00290 0.00008 80 3PZ 0.00530 0.00219 0.00290 0.00059 -0.00008 81 11 H 1S 0.11621 -0.06141 -0.08594 -0.06141 -0.00366 82 2S 0.03284 -0.04543 -0.06247 -0.04543 -0.00127 83 3PX 0.00530 0.00059 -0.00219 -0.00290 -0.00012 84 3PY 0.00683 -0.00101 0.00038 -0.00101 -0.00017 85 3PZ 0.00530 -0.00290 -0.00219 0.00059 -0.00019 86 12 H 1S 0.11621 -0.06141 0.06141 0.08594 -0.00366 87 2S 0.03284 -0.04543 0.04543 0.06247 -0.00127 88 3PX 0.00530 0.00059 0.00290 0.00219 -0.00012 89 3PY -0.00530 0.00290 0.00059 -0.00219 0.00019 90 3PZ -0.00683 0.00101 -0.00101 0.00038 0.00017 91 13 C 1S 0.01191 0.00626 -0.00626 -0.00593 -0.00065 92 2S -0.01696 -0.00953 0.00953 0.00971 0.00106 93 2PX 0.04000 0.00400 -0.02794 0.00313 -0.00240 94 2PY -0.04000 -0.02794 0.00400 -0.00313 0.00298 95 2PZ 0.03429 -0.00334 0.00334 0.00656 0.00147 96 3S -0.01409 -0.01465 0.01465 0.02243 0.00004 97 3PX 0.01465 -0.00163 -0.01497 0.00142 -0.00091 98 3PY -0.01465 -0.01497 -0.00163 -0.00142 0.00064 99 3PZ 0.02243 -0.00142 0.00142 0.00812 0.00014 100 4XX 0.00004 0.00091 -0.00064 0.00014 -0.00015 101 4YY 0.00004 0.00064 -0.00091 0.00014 0.00016 102 4ZZ 0.00051 -0.00095 0.00095 -0.00102 -0.00003 103 4XY -0.00133 -0.00106 0.00106 -0.00032 -0.00016 104 4XZ 0.00361 0.00164 -0.00178 0.00017 -0.00011 105 4YZ -0.00361 -0.00178 0.00164 -0.00017 0.00031 106 14 H 1S 0.03878 0.01166 -0.01166 0.00846 -0.00107 107 2S 0.03448 0.01656 -0.01656 0.00178 -0.00091 108 3PX -0.00068 -0.00016 -0.00024 -0.00036 -0.00001 109 3PY 0.00068 -0.00024 -0.00016 0.00036 0.00001 110 3PZ 0.00028 -0.00012 0.00012 -0.00008 0.00003 111 15 H 1S -0.01852 0.00308 0.01051 0.00009 -0.00010 112 2S -0.01052 -0.00087 0.00247 -0.00377 -0.00006 113 3PX -0.00017 0.00037 0.00019 0.00033 -0.00003 114 3PY -0.00122 -0.00042 0.00027 -0.00020 0.00003 115 3PZ -0.00030 0.00016 0.00046 0.00026 0.00002 116 16 H 1S -0.01852 -0.01051 -0.00308 0.00009 -0.00036 117 2S -0.01052 -0.00247 0.00087 -0.00377 -0.00070 118 3PX 0.00122 0.00027 -0.00042 0.00020 -0.00004 119 3PY 0.00017 0.00019 0.00037 -0.00033 0.00004 120 3PZ -0.00030 -0.00046 -0.00016 0.00026 0.00003 121 17 N 1S 0.02244 -0.00114 0.00114 -0.00114 -0.00055 122 2S -0.05582 0.00269 -0.00269 0.00269 0.00176 123 2PX -0.03410 -0.04483 0.02965 -0.02965 0.00956 124 2PY 0.03410 0.02965 -0.04483 0.02965 0.00298 125 2PZ -0.03410 -0.02965 0.02965 -0.04483 -0.00298 126 3S -0.09906 0.00502 -0.00502 0.00502 0.00289 127 3PX -0.00657 -0.02226 0.01932 -0.01932 0.00544 128 3PY 0.00657 0.01932 -0.02226 0.01932 0.00208 129 3PZ -0.00657 -0.01932 0.01932 -0.02226 -0.00208 130 4XX 0.00178 -0.00441 -0.00207 0.00207 -0.00014 131 4YY 0.00178 0.00207 0.00441 0.00207 0.00000 132 4ZZ 0.00178 0.00207 -0.00207 -0.00441 0.00000 133 4XY -0.00741 0.00040 -0.00040 -0.00426 0.00009 134 4XZ 0.00741 -0.00040 -0.00426 -0.00040 -0.00009 135 4YZ -0.00741 -0.00426 -0.00040 0.00040 0.00029 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00021 0.00056 73 4XY -0.00009 -0.00004 0.00150 74 4XZ 0.00004 0.00009 -0.00028 0.00150 75 4YZ -0.00009 -0.00009 0.00028 -0.00028 0.00150 76 10 H 1S -0.00366 -0.00366 0.00840 -0.00840 -0.00735 77 2S -0.00127 -0.00127 0.00645 -0.00645 -0.00586 78 3PX 0.00017 0.00017 -0.00022 0.00022 -0.00016 79 3PY 0.00012 0.00019 -0.00029 -0.00007 0.00024 80 3PZ -0.00019 -0.00012 -0.00007 -0.00029 -0.00024 81 11 H 1S -0.00115 -0.00366 0.00840 0.00735 0.00840 82 2S -0.00008 -0.00127 0.00645 0.00586 0.00645 83 3PX -0.00008 -0.00019 0.00029 0.00024 -0.00007 84 3PY -0.00015 -0.00017 0.00022 -0.00016 0.00022 85 3PZ -0.00008 -0.00012 -0.00007 0.00024 0.00029 86 12 H 1S -0.00366 -0.00115 -0.00735 -0.00840 0.00840 87 2S -0.00127 -0.00008 -0.00586 -0.00645 0.00645 88 3PX -0.00019 -0.00008 -0.00024 -0.00029 -0.00007 89 3PY 0.00012 0.00008 0.00024 -0.00007 -0.00029 90 3PZ 0.00017 0.00015 -0.00016 0.00022 -0.00022 91 13 C 1S -0.00065 0.00003 0.00071 0.00093 -0.00093 92 2S 0.00106 -0.00070 -0.00181 -0.00212 0.00212 93 2PX -0.00298 0.00320 0.00436 0.00267 -0.00336 94 2PY 0.00240 -0.00320 -0.00436 -0.00336 0.00267 95 2PZ 0.00147 -0.00298 -0.00116 -0.00026 0.00026 96 3S 0.00004 0.00051 -0.00133 -0.00361 0.00361 97 3PX -0.00064 0.00095 0.00106 0.00164 -0.00178 98 3PY 0.00091 -0.00095 -0.00106 -0.00178 0.00164 99 3PZ 0.00014 -0.00102 -0.00032 -0.00017 0.00017 100 4XX 0.00016 -0.00003 -0.00016 0.00011 -0.00031 101 4YY -0.00015 -0.00003 -0.00016 0.00031 -0.00011 102 4ZZ -0.00003 0.00011 0.00031 -0.00016 0.00016 103 4XY -0.00016 0.00031 0.00044 -0.00030 0.00030 104 4XZ -0.00031 0.00016 0.00030 0.00036 -0.00006 105 4YZ 0.00011 -0.00016 -0.00030 -0.00006 0.00036 106 14 H 1S -0.00107 0.00075 0.00157 0.00217 -0.00217 107 2S -0.00091 0.00040 0.00114 0.00298 -0.00298 108 3PX -0.00001 0.00002 0.00002 -0.00001 -0.00002 109 3PY 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 110 3PZ 0.00003 -0.00008 -0.00007 -0.00003 0.00003 111 15 H 1S -0.00036 0.00101 0.00025 -0.00025 0.00161 112 2S -0.00070 0.00097 0.00100 0.00075 0.00140 113 3PX -0.00004 0.00007 0.00001 -0.00001 -0.00005 114 3PY 0.00004 -0.00003 -0.00005 -0.00006 0.00010 115 3PZ 0.00003 -0.00002 -0.00004 -0.00001 0.00004 116 16 H 1S -0.00010 0.00101 0.00025 -0.00161 0.00025 117 2S -0.00006 0.00097 0.00100 -0.00140 -0.00075 118 3PX -0.00003 0.00003 0.00005 0.00010 -0.00006 119 3PY 0.00003 -0.00007 -0.00001 -0.00005 -0.00001 120 3PZ 0.00002 -0.00002 -0.00004 -0.00004 0.00001 121 17 N 1S -0.00055 -0.00055 0.00417 -0.00417 0.00417 122 2S 0.00176 0.00176 -0.00939 0.00939 -0.00939 123 2PX -0.00298 -0.00298 0.00490 -0.00490 0.01560 124 2PY -0.00956 0.00298 -0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00956 0.01560 -0.00490 0.00490 126 3S 0.00289 0.00289 -0.01226 0.01226 -0.01226 127 3PX -0.00208 -0.00208 0.00316 -0.00316 0.00870 128 3PY -0.00544 0.00208 -0.00316 0.00870 -0.00316 129 3PZ -0.00208 0.00544 0.00870 -0.00316 0.00316 130 4XX 0.00000 0.00000 0.00005 -0.00005 0.00042 131 4YY -0.00014 0.00000 0.00005 -0.00042 0.00005 132 4ZZ 0.00000 -0.00014 0.00042 -0.00005 0.00005 133 4XY 0.00009 0.00029 0.00077 0.00004 -0.00004 134 4XZ -0.00029 -0.00009 0.00004 0.00077 0.00004 135 4YZ 0.00009 0.00009 -0.00004 0.00004 0.00077 76 77 78 79 80 76 10 H 1S 0.21393 77 2S 0.13967 0.10132 78 3PX -0.00399 -0.00180 0.00021 79 3PY -0.00564 -0.00316 0.00013 0.00026 80 3PZ 0.00564 0.00316 -0.00013 -0.00012 0.00026 81 11 H 1S -0.02213 -0.03571 -0.00307 -0.00306 -0.00248 82 2S -0.03571 -0.03165 -0.00119 -0.00124 -0.00282 83 3PX 0.00306 0.00124 -0.00012 -0.00023 0.00004 84 3PY 0.00307 0.00119 -0.00020 -0.00012 0.00010 85 3PZ -0.00248 -0.00282 -0.00010 -0.00004 -0.00003 86 12 H 1S -0.02213 -0.03571 -0.00307 0.00248 0.00306 87 2S -0.03571 -0.03165 -0.00119 0.00282 0.00124 88 3PX 0.00306 0.00124 -0.00012 -0.00004 0.00023 89 3PY 0.00248 0.00282 0.00010 -0.00003 -0.00004 90 3PZ -0.00307 -0.00119 0.00020 0.00010 -0.00012 91 13 C 1S 0.00378 0.00095 -0.00016 -0.00007 0.00024 92 2S -0.00865 -0.00414 0.00014 0.00047 -0.00031 93 2PX 0.00448 0.00950 0.00075 -0.00098 -0.00009 94 2PY -0.01608 -0.00219 0.00041 0.00042 -0.00054 95 2PZ 0.00229 -0.00570 -0.00074 0.00038 0.00025 96 3S -0.01852 -0.01052 0.00017 0.00122 -0.00030 97 3PX -0.00308 0.00087 0.00037 -0.00042 -0.00016 98 3PY -0.01051 -0.00247 0.00019 0.00027 -0.00046 99 3PZ 0.00009 -0.00377 -0.00033 0.00020 0.00026 100 4XX -0.00010 -0.00006 0.00003 -0.00003 0.00002 101 4YY -0.00036 -0.00070 0.00004 -0.00004 0.00003 102 4ZZ 0.00101 0.00097 -0.00007 0.00003 -0.00002 103 4XY 0.00025 0.00100 -0.00001 0.00005 -0.00004 104 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 105 4YZ -0.00161 -0.00140 -0.00005 0.00010 -0.00004 106 14 H 1S 0.00529 -0.00070 0.00005 -0.00045 0.00023 107 2S 0.00728 0.00009 0.00017 -0.00078 0.00024 108 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 109 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 111 15 H 1S -0.00145 -0.00346 -0.00019 0.00030 -0.00008 112 2S -0.00346 -0.00454 -0.00022 0.00014 -0.00024 113 3PX 0.00019 0.00022 0.00002 0.00000 0.00001 114 3PY -0.00030 -0.00014 0.00000 0.00001 -0.00002 115 3PZ -0.00008 -0.00024 -0.00001 0.00002 0.00000 116 16 H 1S -0.00385 0.00768 0.00066 -0.00016 -0.00036 117 2S 0.00768 0.01404 0.00039 -0.00033 0.00000 118 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 119 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 120 3PZ -0.00036 0.00000 0.00002 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 -0.00037 0.00038 -0.00038 122 2S -0.01947 -0.01253 0.00090 -0.00049 0.00049 123 2PX -0.00015 -0.00422 -0.00181 0.00161 -0.00161 124 2PY -0.03041 -0.04534 0.00151 -0.00157 0.00118 125 2PZ 0.03041 0.04534 -0.00151 0.00118 -0.00157 126 3S -0.03826 -0.02079 0.00187 -0.00001 0.00001 127 3PX 0.01092 0.00353 -0.00132 0.00057 -0.00057 128 3PY -0.01887 -0.02474 0.00116 -0.00069 0.00066 129 3PZ 0.01887 0.02474 -0.00116 0.00066 -0.00069 130 4XX -0.00493 -0.00308 0.00001 0.00012 -0.00012 131 4YY 0.00356 0.00208 -0.00006 0.00004 0.00020 132 4ZZ 0.00356 0.00208 -0.00006 -0.00020 -0.00004 133 4XY 0.00150 0.00305 0.00008 -0.00002 -0.00015 134 4XZ -0.00150 -0.00305 -0.00008 -0.00015 -0.00002 135 4YZ -0.00664 -0.00409 0.00005 0.00026 -0.00026 81 82 83 84 85 81 11 H 1S 0.21393 82 2S 0.13967 0.10132 83 3PX 0.00564 0.00316 0.00026 84 3PY 0.00399 0.00180 0.00013 0.00021 85 3PZ 0.00564 0.00316 0.00012 0.00013 0.00026 86 12 H 1S -0.02213 -0.03571 -0.00248 0.00307 0.00306 87 2S -0.03571 -0.03165 -0.00282 0.00119 0.00124 88 3PX -0.00248 -0.00282 -0.00003 0.00010 0.00004 89 3PY -0.00306 -0.00124 -0.00004 -0.00012 -0.00023 90 3PZ -0.00307 -0.00119 -0.00010 -0.00020 -0.00012 91 13 C 1S 0.00378 0.00095 0.00007 0.00016 0.00024 92 2S -0.00865 -0.00414 -0.00047 -0.00014 -0.00031 93 2PX 0.01608 0.00219 0.00042 0.00041 0.00054 94 2PY -0.00448 -0.00950 -0.00098 0.00075 0.00009 95 2PZ 0.00229 -0.00570 -0.00038 0.00074 0.00025 96 3S -0.01852 -0.01052 -0.00122 -0.00017 -0.00030 97 3PX 0.01051 0.00247 0.00027 0.00019 0.00046 98 3PY 0.00308 -0.00087 -0.00042 0.00037 0.00016 99 3PZ 0.00009 -0.00377 -0.00020 0.00033 0.00026 100 4XX -0.00036 -0.00070 0.00004 -0.00004 0.00003 101 4YY -0.00010 -0.00006 0.00003 -0.00003 0.00002 102 4ZZ 0.00101 0.00097 -0.00003 0.00007 -0.00002 103 4XY 0.00025 0.00100 -0.00005 0.00001 -0.00004 104 4XZ 0.00161 0.00140 0.00010 -0.00005 0.00004 105 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 106 14 H 1S 0.00529 -0.00070 0.00045 -0.00005 0.00023 107 2S 0.00728 0.00009 0.00078 -0.00017 0.00024 108 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 110 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 111 15 H 1S -0.00385 0.00768 0.00016 -0.00066 -0.00036 112 2S 0.00768 0.01404 0.00033 -0.00039 0.00000 113 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 114 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 115 3PZ -0.00036 0.00000 0.00000 -0.00002 -0.00001 116 16 H 1S -0.00145 -0.00346 -0.00030 0.00019 -0.00008 117 2S -0.00346 -0.00454 -0.00014 0.00022 -0.00024 118 3PX 0.00030 0.00014 0.00001 0.00000 0.00002 119 3PY -0.00019 -0.00022 0.00000 0.00002 -0.00001 120 3PZ -0.00008 -0.00024 -0.00002 0.00001 0.00000 121 17 N 1S 0.00746 0.00522 -0.00038 0.00037 -0.00038 122 2S -0.01947 -0.01253 0.00049 -0.00090 0.00049 123 2PX 0.03041 0.04534 -0.00157 0.00151 -0.00118 124 2PY 0.00015 0.00422 0.00161 -0.00181 0.00161 125 2PZ 0.03041 0.04534 -0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02079 0.00001 -0.00187 0.00001 127 3PX 0.01887 0.02474 -0.00069 0.00116 -0.00066 128 3PY -0.01092 -0.00353 0.00057 -0.00132 0.00057 129 3PZ 0.01887 0.02474 -0.00066 0.00116 -0.00069 130 4XX 0.00356 0.00208 -0.00004 0.00006 0.00020 131 4YY -0.00493 -0.00308 -0.00012 -0.00001 -0.00012 132 4ZZ 0.00356 0.00208 0.00020 0.00006 -0.00004 133 4XY 0.00150 0.00305 0.00002 -0.00008 -0.00015 134 4XZ 0.00664 0.00409 0.00026 0.00005 0.00026 135 4YZ 0.00150 0.00305 -0.00015 -0.00008 0.00002 86 87 88 89 90 86 12 H 1S 0.21393 87 2S 0.13967 0.10132 88 3PX 0.00564 0.00316 0.00026 89 3PY -0.00564 -0.00316 -0.00012 0.00026 90 3PZ -0.00399 -0.00180 -0.00013 0.00013 0.00021 91 13 C 1S -0.00759 -0.00750 -0.00008 0.00008 -0.00015 92 2S 0.01739 0.01903 0.00022 -0.00022 0.00021 93 2PX -0.02492 -0.03835 -0.00011 -0.00024 0.00026 94 2PY 0.02492 0.03835 -0.00024 -0.00011 -0.00026 95 2PZ 0.00649 0.00080 0.00025 -0.00025 -0.00006 96 3S 0.03878 0.03448 0.00068 -0.00068 0.00028 97 3PX -0.01166 -0.01656 -0.00016 -0.00024 0.00012 98 3PY 0.01166 0.01656 -0.00024 -0.00016 -0.00012 99 3PZ 0.00846 0.00178 0.00036 -0.00036 -0.00008 100 4XX -0.00107 -0.00091 0.00001 -0.00001 0.00003 101 4YY -0.00107 -0.00091 0.00001 -0.00001 0.00003 102 4ZZ 0.00075 0.00040 -0.00002 0.00002 -0.00008 103 4XY 0.00157 0.00114 -0.00002 0.00002 -0.00007 104 4XZ -0.00217 -0.00298 -0.00001 -0.00002 0.00003 105 4YZ 0.00217 0.00298 -0.00002 -0.00001 -0.00003 106 14 H 1S -0.01585 -0.02634 0.00023 -0.00023 0.00042 107 2S -0.02634 -0.03200 0.00000 0.00000 0.00049 108 3PX -0.00023 0.00000 -0.00001 0.00001 0.00000 109 3PY 0.00023 0.00000 0.00001 -0.00001 0.00000 110 3PZ 0.00042 0.00049 0.00000 0.00000 -0.00001 111 15 H 1S 0.00529 0.00728 0.00002 0.00009 -0.00002 112 2S -0.00070 0.00009 -0.00026 0.00001 -0.00017 113 3PX -0.00005 -0.00017 0.00002 0.00000 0.00001 114 3PY 0.00045 0.00078 -0.00001 0.00000 -0.00001 115 3PZ 0.00023 0.00024 0.00001 0.00000 0.00001 116 16 H 1S 0.00529 0.00728 -0.00009 -0.00002 -0.00002 117 2S -0.00070 0.00009 -0.00001 0.00026 -0.00017 118 3PX -0.00045 -0.00078 0.00000 -0.00001 0.00001 119 3PY 0.00005 0.00017 0.00000 0.00002 -0.00001 120 3PZ 0.00023 0.00024 0.00000 -0.00001 0.00001 121 17 N 1S 0.00746 0.00522 -0.00038 0.00038 -0.00037 122 2S -0.01947 -0.01253 0.00049 -0.00049 0.00090 123 2PX 0.03041 0.04534 -0.00157 0.00118 -0.00151 124 2PY -0.03041 -0.04534 0.00118 -0.00157 0.00151 125 2PZ -0.00015 -0.00422 -0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02079 0.00001 -0.00001 0.00187 127 3PX 0.01887 0.02474 -0.00069 0.00066 -0.00116 128 3PY -0.01887 -0.02474 0.00066 -0.00069 0.00116 129 3PZ 0.01092 0.00353 -0.00057 0.00057 -0.00132 130 4XX 0.00356 0.00208 -0.00004 -0.00020 -0.00006 131 4YY 0.00356 0.00208 0.00020 0.00004 -0.00006 132 4ZZ -0.00493 -0.00308 -0.00012 0.00012 0.00001 133 4XY -0.00664 -0.00409 -0.00026 0.00026 0.00005 134 4XZ -0.00150 -0.00305 -0.00002 -0.00015 -0.00008 135 4YZ 0.00150 0.00305 -0.00015 -0.00002 0.00008 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.05908 0.31572 93 2PX -0.00989 0.01630 0.39269 94 2PY 0.00989 -0.01630 0.04565 0.39269 95 2PZ 0.00989 -0.01630 0.04565 -0.04565 0.39269 96 3S -0.17759 0.28729 0.04313 -0.04313 -0.04313 97 3PX -0.00098 0.00416 0.16217 0.03888 0.03888 98 3PY 0.00098 -0.00416 0.03888 0.16217 -0.03888 99 3PZ 0.00098 -0.00416 0.03888 -0.03888 0.16217 100 4XX -0.01402 -0.00796 -0.00396 -0.00053 -0.00053 101 4YY -0.01402 -0.00796 0.00053 0.00396 -0.00053 102 4ZZ -0.01402 -0.00796 0.00053 -0.00053 0.00396 103 4XY -0.00003 0.00028 0.00115 -0.00115 -0.02167 104 4XZ -0.00003 0.00028 0.00115 -0.02167 -0.00115 105 4YZ 0.00003 -0.00028 -0.02167 0.00115 0.00115 106 14 H 1S -0.05842 0.11410 0.15090 -0.15090 0.16923 107 2S -0.01082 0.03057 0.10988 -0.10988 0.12493 108 3PX 0.00309 -0.00581 0.00120 0.00636 -0.00473 109 3PY -0.00309 0.00581 0.00636 0.00120 0.00473 110 3PZ 0.00368 -0.00660 -0.00326 0.00326 0.00196 111 15 H 1S -0.05842 0.11410 -0.16923 -0.15090 -0.15090 112 2S -0.01082 0.03057 -0.12493 -0.10988 -0.10988 113 3PX -0.00368 0.00660 0.00196 -0.00326 -0.00326 114 3PY -0.00309 0.00581 -0.00473 0.00120 -0.00636 115 3PZ -0.00309 0.00581 -0.00473 -0.00636 0.00120 116 16 H 1S -0.05842 0.11410 0.15090 0.16923 -0.15090 117 2S -0.01082 0.03057 0.10988 0.12493 -0.10988 118 3PX 0.00309 -0.00581 0.00120 -0.00473 0.00636 119 3PY 0.00368 -0.00660 -0.00326 0.00196 0.00326 120 3PZ -0.00309 0.00581 0.00636 0.00473 0.00120 121 17 N 1S 0.00668 -0.01105 0.03004 -0.03004 -0.03004 122 2S -0.00965 0.01516 -0.06609 0.06609 0.06609 123 2PX -0.03324 0.06750 -0.11267 0.11479 0.11479 124 2PY 0.03324 -0.06750 0.11479 -0.11267 -0.11479 125 2PZ 0.03324 -0.06750 0.11479 -0.11479 -0.11267 126 3S 0.00459 -0.01274 -0.08959 0.08959 0.08959 127 3PX -0.01285 0.02773 -0.05807 0.07259 0.07259 128 3PY 0.01285 -0.02773 0.07259 -0.05807 -0.07259 129 3PZ 0.01285 -0.02773 0.07259 -0.07259 -0.05807 130 4XX -0.00054 0.00066 0.00954 0.00282 0.00282 131 4YY -0.00054 0.00066 -0.00282 -0.00954 0.00282 132 4ZZ -0.00054 0.00066 -0.00282 0.00282 -0.00954 133 4XY 0.00381 -0.00697 -0.00024 0.00024 -0.00947 134 4XZ 0.00381 -0.00697 -0.00024 -0.00947 0.00024 135 4YZ -0.00381 0.00697 -0.00947 -0.00024 -0.00024 96 97 98 99 100 96 3S 0.29846 97 3PX 0.00741 0.07120 98 3PY -0.00741 0.02229 0.07120 99 3PZ -0.00741 0.02229 -0.02229 0.07120 100 4XX -0.00676 -0.00132 -0.00037 -0.00037 0.00056 101 4YY -0.00676 0.00037 0.00132 -0.00037 0.00021 102 4ZZ -0.00676 0.00037 -0.00037 0.00132 0.00021 103 4XY 0.00315 -0.00115 0.00115 -0.00844 -0.00009 104 4XZ 0.00315 -0.00115 -0.00844 0.00115 -0.00009 105 4YZ -0.00315 -0.00844 -0.00115 -0.00115 0.00004 106 14 H 1S 0.11621 0.06141 -0.06141 0.08594 -0.00366 107 2S 0.03284 0.04543 -0.04543 0.06247 -0.00127 108 3PX -0.00530 0.00059 0.00290 -0.00219 0.00012 109 3PY 0.00530 0.00290 0.00059 0.00219 -0.00019 110 3PZ -0.00683 -0.00101 0.00101 0.00038 0.00017 111 15 H 1S 0.11621 -0.08594 -0.06141 -0.06141 -0.00115 112 2S 0.03284 -0.06247 -0.04543 -0.04543 -0.00008 113 3PX 0.00683 0.00038 -0.00101 -0.00101 -0.00015 114 3PY 0.00530 -0.00219 0.00059 -0.00290 -0.00008 115 3PZ 0.00530 -0.00219 -0.00290 0.00059 -0.00008 116 16 H 1S 0.11621 0.06141 0.08594 -0.06141 -0.00366 117 2S 0.03284 0.04543 0.06247 -0.04543 -0.00127 118 3PX -0.00530 0.00059 -0.00219 0.00290 0.00012 119 3PY -0.00683 -0.00101 0.00038 0.00101 0.00017 120 3PZ 0.00530 0.00290 0.00219 0.00059 -0.00019 121 17 N 1S 0.02244 0.00114 -0.00114 -0.00114 -0.00055 122 2S -0.05582 -0.00269 0.00269 0.00269 0.00176 123 2PX 0.03410 -0.04483 0.02965 0.02965 -0.00956 124 2PY -0.03410 0.02965 -0.04483 -0.02965 -0.00298 125 2PZ -0.03410 0.02965 -0.02965 -0.04483 -0.00298 126 3S -0.09906 -0.00502 0.00502 0.00502 0.00289 127 3PX 0.00657 -0.02226 0.01932 0.01932 -0.00544 128 3PY -0.00657 0.01932 -0.02226 -0.01932 -0.00208 129 3PZ -0.00657 0.01932 -0.01932 -0.02226 -0.00208 130 4XX 0.00178 0.00441 0.00207 0.00207 -0.00014 131 4YY 0.00178 -0.00207 -0.00441 0.00207 0.00000 132 4ZZ 0.00178 -0.00207 0.00207 -0.00441 0.00000 133 4XY -0.00741 -0.00040 0.00040 -0.00426 0.00009 134 4XZ -0.00741 -0.00040 -0.00426 0.00040 0.00009 135 4YZ 0.00741 -0.00426 -0.00040 -0.00040 -0.00029 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00021 0.00056 103 4XY -0.00009 -0.00004 0.00150 104 4XZ -0.00004 -0.00009 0.00028 0.00150 105 4YZ 0.00009 0.00009 -0.00028 -0.00028 0.00150 106 14 H 1S -0.00366 -0.00115 -0.00735 0.00840 -0.00840 107 2S -0.00127 -0.00008 -0.00586 0.00645 -0.00645 108 3PX 0.00019 0.00008 0.00024 -0.00029 -0.00007 109 3PY -0.00012 -0.00008 -0.00024 -0.00007 -0.00029 110 3PZ 0.00017 0.00015 -0.00016 -0.00022 0.00022 111 15 H 1S -0.00366 -0.00366 0.00840 0.00840 0.00735 112 2S -0.00127 -0.00127 0.00645 0.00645 0.00586 113 3PX -0.00017 -0.00017 0.00022 0.00022 -0.00016 114 3PY -0.00012 -0.00019 0.00029 -0.00007 0.00024 115 3PZ -0.00019 -0.00012 -0.00007 0.00029 0.00024 116 16 H 1S -0.00115 -0.00366 0.00840 -0.00735 -0.00840 117 2S -0.00008 -0.00127 0.00645 -0.00586 -0.00645 118 3PX 0.00008 0.00019 -0.00029 0.00024 -0.00007 119 3PY 0.00015 0.00017 -0.00022 -0.00016 0.00022 120 3PZ -0.00008 -0.00012 -0.00007 -0.00024 -0.00029 121 17 N 1S -0.00055 -0.00055 0.00417 0.00417 -0.00417 122 2S 0.00176 0.00176 -0.00939 -0.00939 0.00939 123 2PX 0.00298 0.00298 -0.00490 -0.00490 0.01560 124 2PY 0.00956 -0.00298 0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00956 0.01560 0.00490 -0.00490 126 3S 0.00289 0.00289 -0.01226 -0.01226 0.01226 127 3PX 0.00208 0.00208 -0.00316 -0.00316 0.00870 128 3PY 0.00544 -0.00208 0.00316 0.00870 -0.00316 129 3PZ -0.00208 0.00544 0.00870 0.00316 -0.00316 130 4XX 0.00000 0.00000 0.00005 0.00005 -0.00042 131 4YY -0.00014 0.00000 0.00005 0.00042 -0.00005 132 4ZZ 0.00000 -0.00014 0.00042 0.00005 -0.00005 133 4XY 0.00009 0.00029 0.00077 -0.00004 0.00004 134 4XZ 0.00029 0.00009 -0.00004 0.00077 0.00004 135 4YZ -0.00009 -0.00009 0.00004 0.00004 0.00077 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.13967 0.10132 108 3PX -0.00564 -0.00316 0.00026 109 3PY 0.00564 0.00316 -0.00012 0.00026 110 3PZ -0.00399 -0.00180 0.00013 -0.00013 0.00021 111 15 H 1S -0.02213 -0.03571 -0.00306 -0.00248 -0.00307 112 2S -0.03571 -0.03165 -0.00124 -0.00282 -0.00119 113 3PX 0.00307 0.00119 -0.00012 0.00010 -0.00020 114 3PY -0.00248 -0.00282 -0.00004 -0.00003 -0.00010 115 3PZ 0.00306 0.00124 -0.00023 0.00004 -0.00012 116 16 H 1S -0.02213 -0.03571 0.00248 0.00306 -0.00307 117 2S -0.03571 -0.03165 0.00282 0.00124 -0.00119 118 3PX 0.00248 0.00282 -0.00003 -0.00004 0.00010 119 3PY -0.00307 -0.00119 0.00010 -0.00012 0.00020 120 3PZ 0.00306 0.00124 -0.00004 0.00023 -0.00012 121 17 N 1S 0.00746 0.00522 0.00038 -0.00038 -0.00037 122 2S -0.01947 -0.01253 -0.00049 0.00049 0.00090 123 2PX -0.03041 -0.04534 -0.00157 0.00118 0.00151 124 2PY 0.03041 0.04534 0.00118 -0.00157 -0.00151 125 2PZ -0.00015 -0.00422 0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02079 -0.00001 0.00001 0.00187 127 3PX -0.01887 -0.02474 -0.00069 0.00066 0.00116 128 3PY 0.01887 0.02474 0.00066 -0.00069 -0.00116 129 3PZ 0.01092 0.00353 0.00057 -0.00057 -0.00132 130 4XX 0.00356 0.00208 0.00004 0.00020 -0.00006 131 4YY 0.00356 0.00208 -0.00020 -0.00004 -0.00006 132 4ZZ -0.00493 -0.00308 0.00012 -0.00012 0.00001 133 4XY -0.00664 -0.00409 0.00026 -0.00026 0.00005 134 4XZ 0.00150 0.00305 -0.00002 -0.00015 0.00008 135 4YZ -0.00150 -0.00305 -0.00015 -0.00002 -0.00008 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.13967 0.10132 113 3PX 0.00399 0.00180 0.00021 114 3PY 0.00564 0.00316 0.00013 0.00026 115 3PZ 0.00564 0.00316 0.00013 0.00012 0.00026 116 16 H 1S -0.02213 -0.03571 0.00307 0.00306 -0.00248 117 2S -0.03571 -0.03165 0.00119 0.00124 -0.00282 118 3PX -0.00306 -0.00124 -0.00012 -0.00023 -0.00004 119 3PY -0.00307 -0.00119 -0.00020 -0.00012 -0.00010 120 3PZ -0.00248 -0.00282 0.00010 0.00004 -0.00003 121 17 N 1S 0.00746 0.00522 0.00037 -0.00038 -0.00038 122 2S -0.01947 -0.01253 -0.00090 0.00049 0.00049 123 2PX 0.00015 0.00422 -0.00181 0.00161 0.00161 124 2PY 0.03041 0.04534 0.00151 -0.00157 -0.00118 125 2PZ 0.03041 0.04534 0.00151 -0.00118 -0.00157 126 3S -0.03826 -0.02079 -0.00187 0.00001 0.00001 127 3PX -0.01092 -0.00353 -0.00132 0.00057 0.00057 128 3PY 0.01887 0.02474 0.00116 -0.00069 -0.00066 129 3PZ 0.01887 0.02474 0.00116 -0.00066 -0.00069 130 4XX -0.00493 -0.00308 -0.00001 -0.00012 -0.00012 131 4YY 0.00356 0.00208 0.00006 -0.00004 0.00020 132 4ZZ 0.00356 0.00208 0.00006 0.00020 -0.00004 133 4XY 0.00150 0.00305 -0.00008 0.00002 -0.00015 134 4XZ 0.00150 0.00305 -0.00008 -0.00015 0.00002 135 4YZ 0.00664 0.00409 0.00005 0.00026 0.00026 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.13967 0.10132 118 3PX -0.00564 -0.00316 0.00026 119 3PY -0.00399 -0.00180 0.00013 0.00021 120 3PZ 0.00564 0.00316 -0.00012 -0.00013 0.00026 121 17 N 1S 0.00746 0.00522 0.00038 -0.00037 -0.00038 122 2S -0.01947 -0.01253 -0.00049 0.00090 0.00049 123 2PX -0.03041 -0.04534 -0.00157 0.00151 0.00118 124 2PY -0.00015 -0.00422 0.00161 -0.00181 -0.00161 125 2PZ 0.03041 0.04534 0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02079 -0.00001 0.00187 0.00001 127 3PX -0.01887 -0.02474 -0.00069 0.00116 0.00066 128 3PY 0.01092 0.00353 0.00057 -0.00132 -0.00057 129 3PZ 0.01887 0.02474 0.00066 -0.00116 -0.00069 130 4XX 0.00356 0.00208 0.00004 -0.00006 0.00020 131 4YY -0.00493 -0.00308 0.00012 0.00001 -0.00012 132 4ZZ 0.00356 0.00208 -0.00020 -0.00006 -0.00004 133 4XY 0.00150 0.00305 -0.00002 0.00008 -0.00015 134 4XZ -0.00664 -0.00409 0.00026 0.00005 -0.00026 135 4YZ -0.00150 -0.00305 -0.00015 -0.00008 -0.00002 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.11907 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.22666 0.50004 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.30747 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.30747 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.30747 130 4XX -0.01350 -0.00723 0.00000 0.00000 0.00000 131 4YY -0.01350 -0.00723 0.00000 0.00000 0.00000 132 4ZZ -0.01350 -0.00723 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.01607 134 4XZ 0.00000 0.00000 0.00000 0.01607 0.00000 135 4YZ 0.00000 0.00000 0.01607 0.00000 0.00000 126 127 128 129 130 126 3S 0.64204 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00884 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00884 0.00000 0.00000 0.00000 -0.00019 132 4ZZ -0.00884 0.00000 0.00000 0.00000 -0.00019 133 4XY 0.00000 0.00000 0.00000 0.00784 0.00000 134 4XZ 0.00000 0.00000 0.00784 0.00000 0.00000 135 4YZ 0.00000 0.00784 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00019 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.01294 0.31572 3 2PX 0.00000 0.00000 0.39269 4 2PY 0.00000 0.00000 0.00000 0.39269 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 6 3S -0.03272 0.23336 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 10 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00565 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 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 17 2S -0.00100 0.01455 0.01674 0.01944 0.01674 18 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 19 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 20 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 21 3 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 22 2S -0.00100 0.01455 0.01674 0.01674 0.01944 23 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 24 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 25 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 26 4 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 27 2S -0.00100 0.01455 0.01944 0.01674 0.01674 28 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 29 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 30 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 33 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 34 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 37 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 38 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 40 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 41 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00004 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 6 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 47 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00009 0.00020 0.00020 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 57 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 63 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 66 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 67 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 68 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 69 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 77 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00020 0.00000 0.00020 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 95 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 96 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 97 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 98 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 99 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00004 0.00004 106 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 107 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00009 0.00000 0.00020 0.00020 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 117 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 6 7 8 9 10 6 3S 0.29846 7 3PX 0.00000 0.07120 8 3PY 0.00000 0.00000 0.07120 9 3PZ 0.00000 0.00000 0.00000 0.07120 10 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 17 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 18 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 19 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 20 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 21 3 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 22 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 23 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 24 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 25 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 26 4 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 27 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 28 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 29 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 30 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 31 5 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 32 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 33 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 34 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 36 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 37 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 38 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 40 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 42 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 43 4XY 0.00005 0.00005 0.00005 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 6 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 47 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 48 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 52 2S 0.00113 0.00097 0.00097 0.00003 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 57 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 9 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 62 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 63 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 64 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 65 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 66 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 67 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 68 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 69 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 70 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 71 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 72 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 77 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 81 11 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 82 2S 0.00113 0.00097 0.00003 0.00097 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 87 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 88 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 92 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 93 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 94 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 95 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 96 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 97 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 98 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 99 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 100 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 101 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 102 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00005 0.00000 0.00005 0.00005 0.00000 106 14 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 107 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 108 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 112 2S 0.00113 0.00003 0.00097 0.00097 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 117 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 118 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00007 0.00056 13 4XY 0.00000 0.00000 0.00150 14 4XZ 0.00000 0.00000 0.00000 0.00150 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 16 2 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 17 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 18 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 20 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 22 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 23 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 25 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 26 4 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 27 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00002 0.00005 0.00000 0.00000 37 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 38 3PY 0.00008 -0.00007 0.00005 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 66 3S 0.00002 0.00000 0.00000 0.00005 0.00000 67 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00007 0.00008 0.00000 0.00005 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 95 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 96 3S 0.00000 0.00000 0.00000 0.00000 0.00005 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 99 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.09195 0.10132 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 21 3 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 22 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 25 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 27 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 28 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 37 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 38 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 57 2S 0.00031 0.00251 0.00001 0.00001 0.00000 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 98 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 99 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00000 0.00001 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.09195 0.10132 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 26 4 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 27 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 28 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00009 0.00113 0.00000 0.00000 0.00000 37 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00003 0.00000 0.00000 0.00000 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 -0.00001 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 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 67 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 68 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 69 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00251 0.00001 0.00000 0.00001 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 98 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 99 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00000 0.00001 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.09195 0.10132 28 3PX 0.00000 0.00000 0.00021 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 37 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 38 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 47 2S 0.00031 0.00251 0.00001 0.00001 0.00000 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 68 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 69 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00001 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 99 3PZ 0.00008 0.00097 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.01294 0.31572 33 2PX 0.00000 0.00000 0.39269 34 2PY 0.00000 0.00000 0.00000 0.39269 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 36 3S -0.03272 0.23336 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 40 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00565 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 6 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 47 2S -0.00100 0.01455 0.01674 0.01944 0.01674 48 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 49 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 50 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 51 7 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 52 2S -0.00100 0.01455 0.01674 0.01674 0.01944 53 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 54 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 55 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 56 8 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 57 2S -0.00100 0.01455 0.01944 0.01674 0.01674 58 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 59 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 60 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 65 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 66 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 67 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 68 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 69 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 72 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00020 0.00020 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 82 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 87 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 93 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 96 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 97 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 98 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 99 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 107 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 112 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00020 0.00000 0.00020 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 36 37 38 39 40 36 3S 0.29846 37 3PX 0.00000 0.07120 38 3PY 0.00000 0.00000 0.07120 39 3PZ 0.00000 0.00000 0.00000 0.07120 40 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 41 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 42 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 6 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 47 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 48 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 49 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 50 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 51 7 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 52 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 53 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 54 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 55 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 56 8 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 57 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 58 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 59 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 60 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 61 9 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 62 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 63 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 64 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 65 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 66 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 67 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 68 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 69 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 70 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 71 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 72 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 76 10 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 77 2S 0.00113 0.00003 0.00097 0.00097 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 82 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 83 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 87 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 88 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 89 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 92 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 93 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 94 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 95 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 96 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 97 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 98 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 99 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 100 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 101 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 102 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 107 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 108 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 112 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 116 16 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 117 2S 0.00113 0.00097 0.00003 0.00097 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 41 42 43 44 45 41 4YY 0.00056 42 4ZZ 0.00007 0.00056 43 4XY 0.00000 0.00000 0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00150 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 46 6 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 47 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 48 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 52 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 53 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 57 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 58 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 59 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 60 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 65 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 66 3S 0.00000 0.00000 0.00000 0.00000 0.00005 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 69 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 96 3S 0.00002 0.00000 0.00000 0.00005 0.00000 97 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00007 0.00008 0.00000 0.00005 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.09195 0.10132 48 3PX 0.00000 0.00000 0.00026 49 3PY 0.00000 0.00000 0.00000 0.00021 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 7 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 52 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 55 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 56 8 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 57 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 68 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 69 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00000 0.00001 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00008 0.00097 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21393 52 2S 0.09195 0.10132 53 3PX 0.00000 0.00000 0.00026 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 56 8 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 57 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 67 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 69 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 82 2S 0.00031 0.00251 0.00000 0.00001 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00001 0.00000 0.00001 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21393 57 2S 0.09195 0.10132 58 3PX 0.00000 0.00000 0.00021 59 3PY 0.00000 0.00000 0.00000 0.00026 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00001 0.00000 0.00001 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.01294 0.31572 63 2PX 0.00000 0.00000 0.39269 64 2PY 0.00000 0.00000 0.00000 0.39269 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 66 3S -0.03272 0.23336 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 70 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 72 4ZZ -0.00111 -0.00565 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 10 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 77 2S -0.00100 0.01455 0.01944 0.01674 0.01674 78 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 79 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 80 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 81 11 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 82 2S -0.00100 0.01455 0.01674 0.01944 0.01674 83 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 84 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 85 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 86 12 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 87 2S -0.00100 0.01455 0.01674 0.01674 0.01944 88 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 89 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 90 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 93 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 94 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 97 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 98 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 100 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 101 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00004 0.00004 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00020 0.00020 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 117 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 66 67 68 69 70 66 3S 0.29846 67 3PX 0.00000 0.07120 68 3PY 0.00000 0.00000 0.07120 69 3PZ 0.00000 0.00000 0.00000 0.07120 70 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 71 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 72 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 10 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 77 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 78 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 79 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 80 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 81 11 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 82 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 83 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 84 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 85 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 86 12 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 87 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 88 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 89 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 90 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 91 13 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 92 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 93 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 94 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 96 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 97 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 98 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 99 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 100 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 101 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 102 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 103 4XY 0.00005 0.00005 0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 107 2S 0.00113 0.00097 0.00097 0.00003 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 112 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 116 16 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 117 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 118 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00007 0.00056 73 4XY 0.00000 0.00000 0.00150 74 4XZ 0.00000 0.00000 0.00000 0.00150 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 76 10 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 77 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 78 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 79 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 80 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 81 11 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 82 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 83 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 87 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 88 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00005 0.00000 0.00000 97 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 98 3PY 0.00008 -0.00007 0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 77 78 79 80 76 10 H 1S 0.21393 77 2S 0.09195 0.10132 78 3PX 0.00000 0.00000 0.00021 79 3PY 0.00000 0.00000 0.00000 0.00026 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 81 11 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 82 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 83 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 84 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 87 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 88 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 98 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00001 0.00001 0.00000 118 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21393 82 2S 0.09195 0.10132 83 3PX 0.00000 0.00000 0.00026 84 3PY 0.00000 0.00000 0.00000 0.00021 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 12 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 87 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 98 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21393 87 2S 0.09195 0.10132 88 3PX 0.00000 0.00000 0.00026 89 3PY 0.00000 0.00000 0.00000 0.00026 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 99 3PZ 0.00002 0.00003 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.01294 0.31572 93 2PX 0.00000 0.00000 0.39269 94 2PY 0.00000 0.00000 0.00000 0.39269 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 96 3S -0.03272 0.23336 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 100 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 101 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 102 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 107 2S -0.00100 0.01455 0.01674 0.01674 0.01944 108 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 109 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 110 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 111 15 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 112 2S -0.00100 0.01455 0.01944 0.01674 0.01674 113 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 114 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 115 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 116 16 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 117 2S -0.00100 0.01455 0.01674 0.01944 0.01674 118 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 119 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 120 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 96 97 98 99 100 96 3S 0.29846 97 3PX 0.00000 0.07120 98 3PY 0.00000 0.00000 0.07120 99 3PZ 0.00000 0.00000 0.00000 0.07120 100 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 101 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 102 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 107 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 108 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 109 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 110 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 111 15 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 112 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 113 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 114 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 115 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 116 16 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 117 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 118 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 119 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 120 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 112 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 117 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 118 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64204 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60775 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28071 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52577 22 2S 0.28071 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52577 27 2S 0.28071 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60775 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52577 47 2S 0.28071 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52577 52 2S 0.28071 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52577 57 2S 0.28071 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60775 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52577 77 2S 0.28071 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28071 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28071 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60775 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52577 107 2S 0.28071 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52577 112 2S 0.28071 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28071 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88667 127 3PX 0.41438 128 3PY 0.41438 129 3PZ 0.41438 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928651 0.390122 0.390122 0.390122 -0.045900 -0.002990 2 H 0.390122 0.499866 -0.023037 -0.023037 -0.002990 -0.000389 3 H 0.390122 -0.023037 0.499866 -0.023037 0.003862 0.000011 4 H 0.390122 -0.023037 -0.023037 0.499866 -0.002990 0.003156 5 C -0.045900 -0.002990 0.003862 -0.002990 4.928651 0.390122 6 H -0.002990 -0.000389 0.000011 0.003156 0.390122 0.499866 7 H 0.003862 0.000011 -0.000192 0.000011 0.390122 -0.023037 8 H -0.002990 0.003156 0.000011 -0.000389 0.390122 -0.023037 9 C -0.045900 0.003862 -0.002990 -0.002990 -0.045900 -0.002990 10 H -0.002990 0.000011 0.003156 -0.000389 0.003862 0.000011 11 H 0.003862 -0.000192 0.000011 0.000011 -0.002990 -0.000389 12 H -0.002990 0.000011 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045900 -0.002990 -0.002990 0.003862 -0.045900 0.003862 14 H -0.002990 0.003156 -0.000389 0.000011 -0.002990 0.000011 15 H 0.003862 0.000011 0.000011 -0.000192 -0.002990 0.000011 16 H -0.002990 -0.000389 0.003156 0.000011 0.003862 -0.000192 17 N 0.240667 -0.028835 -0.028835 -0.028835 0.240667 -0.028835 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045900 -0.002990 0.003862 -0.002990 2 H 0.000011 0.003156 0.003862 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 5 C 0.390122 0.390122 -0.045900 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499866 -0.023037 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023037 0.499866 0.003862 -0.000192 0.000011 0.000011 9 C -0.002990 0.003862 4.928651 0.390122 0.390122 0.390122 10 H 0.000011 -0.000192 0.390122 0.499866 -0.023037 -0.023037 11 H 0.003156 0.000011 0.390122 -0.023037 0.499866 -0.023037 12 H -0.000389 0.000011 0.390122 -0.023037 -0.023037 0.499866 13 C -0.002990 -0.002990 -0.045900 -0.002990 -0.002990 0.003862 14 H -0.000389 0.003156 0.003862 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028835 -0.028835 0.240667 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045900 -0.002990 0.003862 -0.002990 0.240667 2 H -0.002990 0.003156 0.000011 -0.000389 -0.028835 3 H -0.002990 -0.000389 0.000011 0.003156 -0.028835 4 H 0.003862 0.000011 -0.000192 0.000011 -0.028835 5 C -0.045900 -0.002990 -0.002990 0.003862 0.240667 6 H 0.003862 0.000011 0.000011 -0.000192 -0.028835 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028835 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028835 9 C -0.045900 0.003862 -0.002990 -0.002990 0.240667 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028835 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028835 12 H 0.003862 -0.000192 0.000011 0.000011 -0.028835 13 C 4.928651 0.390122 0.390122 0.390122 0.240667 14 H 0.390122 0.499866 -0.023037 -0.023037 -0.028835 15 H 0.390122 -0.023037 0.499866 -0.023037 -0.028835 16 H 0.390122 -0.023037 -0.023037 0.499866 -0.028835 17 N 0.240667 -0.028835 -0.028835 -0.028835 6.780669 Mulliken charges: 1 1 C -0.195634 2 H 0.181654 3 H 0.181654 4 H 0.181654 5 C -0.195634 6 H 0.181654 7 H 0.181654 8 H 0.181654 9 C -0.195634 10 H 0.181654 11 H 0.181654 12 H 0.181654 13 C -0.195634 14 H 0.181654 15 H 0.181654 16 H 0.181654 17 N -0.397314 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349328 5 C 0.349328 9 C 0.349328 13 C 0.349328 17 N -0.397314 APT charges: 1 1 C 0.190514 2 H 0.049959 3 H 0.049959 4 H 0.049959 5 C 0.190514 6 H 0.049959 7 H 0.049959 8 H 0.049959 9 C 0.190514 10 H 0.049959 11 H 0.049959 12 H 0.049959 13 C 0.190514 14 H 0.049959 15 H 0.049959 16 H 0.049959 17 N -0.361566 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340392 5 C 0.340392 9 C 0.340392 13 C 0.340392 17 N -0.361566 Electronic spatial extent (au): = 447.1162 Charge= 1.0000 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= -25.8372 YY= -25.8372 ZZ= -25.8372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 0.9866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0867 YYYY= -181.0867 ZZZZ= -181.0867 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9807 XXZZ= -53.9807 YYZZ= -53.9807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130913222423D+02 E-N=-9.116429570891D+02 KE= 2.120119981757D+02 Symmetry A KE= 8.621758700684D+01 Symmetry B1 KE= 4.193147038962D+01 Symmetry B2 KE= 4.193147038962D+01 Symmetry B3 KE= 4.193147038962D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648804 21.960533 2 (T2)--O -10.414352 15.884878 3 (T2)--O -10.414352 15.884878 4 (T2)--O -10.414352 15.884878 5 (A1)--O -10.414334 15.880947 6 (A1)--O -1.196460 1.779424 7 (T2)--O -0.925565 1.425083 8 (T2)--O -0.925565 1.425083 9 (T2)--O -0.925565 1.425083 10 (A1)--O -0.807471 1.477498 11 (T2)--O -0.698974 1.209779 12 (T2)--O -0.698974 1.209779 13 (T2)--O -0.698974 1.209779 14 (E)--O -0.622477 1.005196 15 (E)--O -0.622477 1.005196 16 (T1)--O -0.580348 1.123527 17 (T1)--O -0.580348 1.123527 18 (T1)--O -0.580348 1.123527 19 (T2)--O -0.579344 1.322468 20 (T2)--O -0.579344 1.322468 21 (T2)--O -0.579344 1.322468 22 (A1)--V -0.133050 1.097784 23 (A1)--V -0.068626 1.893774 24 (T2)--V -0.066617 1.237154 25 (T2)--V -0.066617 1.237154 26 (T2)--V -0.066617 1.237154 27 (T2)--V -0.026318 1.422728 28 (T2)--V -0.026318 1.422728 29 (T2)--V -0.026318 1.422728 30 (E)--V -0.011624 0.925498 31 (E)--V -0.011624 0.925498 32 (T2)--V -0.004265 1.250667 33 (T2)--V -0.004265 1.250667 34 (T2)--V -0.004265 1.250667 35 (T1)--V 0.038879 1.082414 36 (T1)--V 0.038879 1.082414 37 (T1)--V 0.038879 1.082414 38 (T2)--V 0.291599 1.860658 39 (T2)--V 0.291599 1.860658 40 (T2)--V 0.291599 1.860658 41 (E)--V 0.296745 1.612295 42 (E)--V 0.296745 1.612295 43 (A1)--V 0.371274 2.562306 44 (T2)--V 0.448415 1.799516 45 (T2)--V 0.448415 1.799516 46 (T2)--V 0.448415 1.799516 47 (T2)--V 0.548210 2.690474 48 (T2)--V 0.548210 2.690474 49 (T2)--V 0.548210 2.690474 50 (T1)--V 0.624801 2.184550 51 (T1)--V 0.624801 2.184550 52 (T1)--V 0.624801 2.184550 53 (T1)--V 0.678521 2.039002 54 (T1)--V 0.678521 2.039002 55 (T1)--V 0.678521 2.039002 56 (A1)--V 0.679645 2.464767 57 (A1)--V 0.729966 2.008946 58 (T2)--V 0.731154 2.542644 59 (T2)--V 0.731154 2.542644 60 (T2)--V 0.731154 2.542644 61 (E)--V 0.738245 2.409638 62 (E)--V 0.738245 2.409638 63 (T2)--V 0.779171 2.515081 64 (T2)--V 0.779171 2.515081 65 (T2)--V 0.779171 2.515081 66 (E)--V 1.035895 2.366865 67 (E)--V 1.035895 2.366865 68 (T2)--V 1.274956 2.475868 69 (T2)--V 1.274956 2.475868 70 (T2)--V 1.274956 2.475868 71 (T1)--V 1.302855 2.559934 72 (T1)--V 1.302855 2.559934 73 (T1)--V 1.302855 2.559934 74 (A1)--V 1.588143 3.270509 75 (T2)--V 1.618795 3.118228 76 (T2)--V 1.618795 3.118228 77 (T2)--V 1.618795 3.118228 78 (E)--V 1.639015 2.948505 79 (E)--V 1.639015 2.948505 80 (T2)--V 1.692707 3.372743 81 (T2)--V 1.692707 3.372743 82 (T2)--V 1.692707 3.372743 83 (T1)--V 1.822274 2.892465 84 (T1)--V 1.822274 2.892465 85 (T1)--V 1.822274 2.892465 86 (A2)--V 1.836605 2.834273 87 (T2)--V 1.868561 3.234755 88 (T2)--V 1.868561 3.234755 89 (T2)--V 1.868561 3.234755 90 (A1)--V 1.905973 3.698767 91 (T1)--V 1.913231 3.202600 92 (T1)--V 1.913231 3.202600 93 (T1)--V 1.913231 3.202600 94 (E)--V 1.923647 3.138807 95 (E)--V 1.923647 3.138807 96 (T2)--V 2.104971 3.465605 97 (T2)--V 2.104971 3.465605 98 (T2)--V 2.104971 3.465605 99 (T1)--V 2.218228 3.347358 100 (T1)--V 2.218228 3.347358 101 (T1)--V 2.218228 3.347358 102 (E)--V 2.407229 3.679721 103 (E)--V 2.407229 3.679721 104 (T2)--V 2.441429 3.628035 105 (T2)--V 2.441429 3.628035 106 (T2)--V 2.441429 3.628035 107 (A1)--V 2.472405 3.568742 108 (T2)--V 2.478425 3.769087 109 (T2)--V 2.478425 3.769087 110 (T2)--V 2.478425 3.769087 111 (T1)--V 2.664123 3.788503 112 (T1)--V 2.664123 3.788503 113 (T1)--V 2.664123 3.788503 114 (E)--V 2.712697 4.020643 115 (E)--V 2.712697 4.020643 116 (T2)--V 2.752796 4.201823 117 (T2)--V 2.752796 4.201823 118 (T2)--V 2.752796 4.201823 119 (A1)--V 2.959885 4.909581 120 (T2)--V 3.037652 4.951471 121 (T2)--V 3.037652 4.951471 122 (T2)--V 3.037652 4.951471 123 (T1)--V 3.205278 5.056744 124 (T1)--V 3.205278 5.056744 125 (T1)--V 3.205278 5.056744 126 (T2)--V 3.233288 5.099175 127 (T2)--V 3.233288 5.099175 128 (T2)--V 3.233288 5.099175 129 (E)--V 3.324546 5.147275 130 (E)--V 3.324546 5.147275 131 (A1)--V 3.963127 10.541292 132 (A1)--V 4.311293 10.095488 133 (T2)--V 4.331723 10.115439 134 (T2)--V 4.331723 10.115439 135 (T2)--V 4.331723 10.115439 Total kinetic energy from orbitals= 2.120119981757D+02 Exact polarizability: 47.614 0.000 47.614 0.000 0.000 47.614 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4)+ Frequency Analysis Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11515 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26509 12 C 1 dxz Ryd( 3d) 0.00114 2.26509 13 C 1 dyz Ryd( 3d) 0.00114 2.26509 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72993 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37461 19 H 2 py Ryd( 2p) 0.00012 2.35340 20 H 2 pz Ryd( 2p) 0.00019 2.37461 21 H 3 S Val( 1S) 0.72993 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37461 24 H 3 py Ryd( 2p) 0.00019 2.37461 25 H 3 pz Ryd( 2p) 0.00012 2.35340 26 H 4 S Val( 1S) 0.72993 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00012 2.35340 29 H 4 py Ryd( 2p) 0.00019 2.37461 30 H 4 pz Ryd( 2p) 0.00019 2.37461 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11515 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26509 42 C 5 dxz Ryd( 3d) 0.00114 2.26509 43 C 5 dyz Ryd( 3d) 0.00114 2.26509 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 H 6 S Val( 1S) 0.72993 -0.09190 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37461 49 H 6 py Ryd( 2p) 0.00012 2.35340 50 H 6 pz Ryd( 2p) 0.00019 2.37461 51 H 7 S Val( 1S) 0.72993 -0.09190 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37461 54 H 7 py Ryd( 2p) 0.00019 2.37461 55 H 7 pz Ryd( 2p) 0.00012 2.35340 56 H 8 S Val( 1S) 0.72993 -0.09190 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35340 59 H 8 py Ryd( 2p) 0.00019 2.37461 60 H 8 pz Ryd( 2p) 0.00019 2.37461 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11515 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 1.11811 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26509 72 C 9 dxz Ryd( 3d) 0.00114 2.26509 73 C 9 dyz Ryd( 3d) 0.00114 2.26509 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 76 H 10 S Val( 1S) 0.72993 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35340 79 H 10 py Ryd( 2p) 0.00019 2.37461 80 H 10 pz Ryd( 2p) 0.00019 2.37461 81 H 11 S Val( 1S) 0.72993 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37461 84 H 11 py Ryd( 2p) 0.00012 2.35340 85 H 11 pz Ryd( 2p) 0.00019 2.37461 86 H 12 S Val( 1S) 0.72993 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37461 89 H 12 py Ryd( 2p) 0.00019 2.37461 90 H 12 pz Ryd( 2p) 0.00012 2.35340 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11515 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 1.11811 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26509 102 C 13 dxz Ryd( 3d) 0.00114 2.26509 103 C 13 dyz Ryd( 3d) 0.00114 2.26509 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72993 -0.09190 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37461 109 H 14 py Ryd( 2p) 0.00019 2.37461 110 H 14 pz Ryd( 2p) 0.00012 2.35340 111 H 15 S Val( 1S) 0.72993 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00012 2.35340 114 H 15 py Ryd( 2p) 0.00019 2.37461 115 H 15 pz Ryd( 2p) 0.00019 2.37461 116 H 16 S Val( 1S) 0.72993 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37461 119 H 16 py Ryd( 2p) 0.00012 2.35340 120 H 16 pz Ryd( 2p) 0.00019 2.37461 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25377 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57253 124 N 17 S Ryd( 4S) 0.00000 3.84434 125 N 17 px Val( 2p) 1.34532 -0.49710 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34532 -0.49710 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34532 -0.49710 130 N 17 pz Ryd( 3p) 0.00024 0.77512 131 N 17 dxy Ryd( 3d) 0.00106 2.14133 132 N 17 dxz Ryd( 3d) 0.00106 2.14133 133 N 17 dyz Ryd( 3d) 0.00106 2.14133 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71277 135 N 17 dz2 Ryd( 3d) 0.00070 1.71277 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29515 1.99950 5.28975 0.00591 7.29515 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82963 0.17037 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82963 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17037 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 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 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2375 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2375 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 23(v),121(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 89(v),120(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91437 25. RY*( 4) C 1 0.00027 0.83221 26. RY*( 5) C 1 0.00001 2.16130 27. RY*( 6) C 1 0.00001 2.16120 28. RY*( 7) C 1 0.00001 2.15992 29. RY*( 8) C 1 0.00001 1.83154 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88486 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77215 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77215 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91437 47. RY*( 4) C 5 0.00027 0.83221 48. RY*( 5) C 5 0.00001 2.16130 49. RY*( 6) C 5 0.00001 2.16120 50. RY*( 7) C 5 0.00001 2.15992 51. RY*( 8) C 5 0.00001 1.83154 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88486 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17032 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77215 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17032 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77215 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91437 69. RY*( 4) C 9 0.00027 0.83221 70. RY*( 5) C 9 0.00001 2.16130 71. RY*( 6) C 9 0.00001 2.16120 72. RY*( 7) C 9 0.00001 2.15992 73. RY*( 8) C 9 0.00001 1.83154 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88486 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77215 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77215 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91437 91. RY*( 4) C 13 0.00027 0.83221 92. RY*( 5) C 13 0.00001 2.16130 93. RY*( 6) C 13 0.00001 2.16120 94. RY*( 7) C 13 0.00001 2.15992 95. RY*( 8) C 13 0.00001 1.83154 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00000 3.88486 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00006 2.17032 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.17032 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17032 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71277 111. RY*( 2) N 17 0.00070 1.71277 112. RY*( 3) N 17 0.00062 1.57223 113. RY*( 4) N 17 0.00058 2.12489 114. RY*( 5) N 17 0.00058 2.12489 115. RY*( 6) N 17 0.00058 2.12489 116. RY*( 7) N 17 0.00022 0.78928 117. RY*( 8) N 17 0.00022 0.78928 118. RY*( 9) N 17 0.00022 0.78928 119. RY*( 10) N 17 0.00000 3.84435 120. BD*( 1) C 1 - H 2 0.00459 0.27785 121. BD*( 1) C 1 - H 3 0.00459 0.27785 122. BD*( 1) C 1 - H 4 0.00459 0.27785 123. BD*( 1) C 1 - N 17 0.01804 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27785 125. BD*( 1) C 5 - H 7 0.00459 0.27785 126. BD*( 1) C 5 - H 8 0.00459 0.27785 127. BD*( 1) C 5 - N 17 0.01804 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27785 129. BD*( 1) C 9 - H 11 0.00459 0.27785 130. BD*( 1) C 9 - H 12 0.00459 0.27785 131. BD*( 1) C 9 - N 17 0.01804 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27785 133. BD*( 1) C 13 - H 15 0.00459 0.27785 134. BD*( 1) C 13 - H 16 0.00459 0.27785 135. BD*( 1) C 13 - N 17 0.01804 0.06155 ------------------------------- Total Lewis 41.82963 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293 Low frequencies --- 216.3683 315.8252 315.8252 Diagonal vibrational polarizability: 1.3864681 1.3864681 1.3864681 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 216.3683 315.7523 315.7523 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0278 0.0607 0.0607 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 0.27 0.03 -0.28 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.29 0.29 -0.01 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.01 -0.26 0.26 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.27 0.03 0.28 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.29 0.29 0.01 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.01 -0.26 -0.26 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.01 0.06 0.05 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 0.10 -0.03 -0.10 12 1 0.20 0.20 0.00 0.18 0.18 0.00 -0.08 -0.09 -0.04 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.02 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.08 -0.09 0.04 15 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.01 0.06 -0.05 16 1 0.20 0.00 0.20 0.22 0.03 0.21 0.10 -0.03 0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.7523 363.3884 363.3884 Red. masses -- 1.0333 2.3576 2.3576 Frc consts -- 0.0607 0.1834 0.1834 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.06 -0.01 -0.05 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.09 0.08 0.04 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.03 -0.10 0.10 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.01 -0.01 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.06 -0.01 0.05 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.09 0.08 -0.04 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.03 -0.10 -0.10 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.01 0.01 -0.01 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.03 -0.27 -0.28 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.26 0.01 0.26 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.29 0.29 -0.01 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.01 0.01 0.01 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.29 0.29 0.01 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 0.03 -0.27 0.28 -0.26 0.08 -0.07 -0.14 -0.15 0.15 16 1 -0.26 0.01 -0.26 -0.17 -0.01 -0.17 0.01 -0.30 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6449 457.6449 457.6449 Red. masses -- 2.3730 2.3730 2.3730 Frc consts -- 0.2928 0.2928 0.2928 IR Inten -- 0.2624 0.2624 0.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.24 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.34 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.02 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 -0.01 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.19 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 14 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 15 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.02 0.14 0.03 16 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.22 0.14 17 7 0.10 0.00 0.11 -0.02 -0.14 0.03 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.8928 943.1458 943.1458 Red. masses -- 4.0386 2.6876 2.6876 Frc consts -- 1.2886 1.4085 1.4085 IR Inten -- 0.0000 21.4183 21.4183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.13 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.19 0.17 15 1 -0.13 0.15 0.15 0.06 -0.13 -0.04 0.29 -0.21 -0.19 16 1 -0.15 0.13 0.15 0.21 -0.20 -0.16 -0.02 0.14 0.18 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.1458 1080.2039 1080.2039 Red. masses -- 2.6876 1.1939 1.1939 Frc consts -- 1.4085 0.8208 0.8208 IR Inten -- 21.4183 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.01 0.03 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2039 1187.6757 1187.6757 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8208 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6635 1305.6635 1305.6635 Red. masses -- 2.0710 2.0710 2.0710 Frc consts -- 2.0802 2.0802 2.0802 IR Inten -- 1.0682 1.0682 1.0682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.03 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.06 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.23 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.12 -0.15 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 15 1 0.07 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.7820 1455.7820 1455.7820 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4264 1.4264 1.4264 IR Inten -- 5.9116 5.9116 5.9116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.12 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.13 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.11 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.08 0.19 8 1 -0.08 -0.06 0.03 0.35 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.02 0.27 -0.12 0.14 11 1 0.16 -0.32 0.15 0.01 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 15 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 16 1 -0.07 0.10 0.03 0.14 -0.29 -0.15 0.12 -0.27 -0.13 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7730 1489.7730 1489.7730 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3646 1.3646 1.3646 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.19 0.25 0.00 -0.25 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.26 0.25 0.00 4 1 0.00 -0.25 0.26 -0.14 0.07 -0.18 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.25 0.00 0.25 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.19 -0.07 -0.14 0.25 -0.25 0.00 8 1 0.00 -0.25 -0.26 -0.14 0.06 0.18 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.25 0.25 0.14 0.07 0.19 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.18 -0.26 0.00 0.26 -0.19 0.14 0.07 12 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.25 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.07 0.19 0.14 -0.18 -0.06 0.14 0.26 0.25 0.00 15 1 0.00 0.25 -0.25 0.14 0.07 -0.19 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.18 -0.25 0.00 -0.26 0.19 -0.14 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1137 1504.1137 1509.2958 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 -0.16 0.02 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 4 1 0.13 -0.10 0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.02 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.02 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.02 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -0.11 0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5949 1534.5949 1534.5949 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1856 53.1856 53.1856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.14 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 0.06 0.15 0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 -0.08 0.24 -0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.22 0.16 0.29 0.05 0.25 7 1 -0.07 0.02 0.07 -0.16 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.18 0.03 -0.14 0.01 0.27 0.28 -0.14 0.15 0.03 11 1 0.25 -0.05 -0.21 -0.06 -0.18 0.23 0.17 -0.13 -0.05 12 1 0.23 0.12 0.13 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.02 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.08 0.12 -0.04 -0.21 0.02 0.17 16 1 0.00 -0.20 -0.20 0.09 -0.09 0.01 0.30 -0.06 0.25 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.5187 3088.5187 3088.5187 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7891 5.7891 5.7891 IR Inten -- 1.0704 1.0704 1.0704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.16 0.17 -0.16 -0.17 0.18 -0.17 -0.16 0.17 -0.16 3 1 -0.16 -0.16 0.17 -0.17 -0.17 0.18 -0.16 -0.16 0.17 4 1 0.17 -0.16 -0.16 0.18 -0.17 -0.17 0.17 -0.16 -0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.17 0.18 0.17 0.15 -0.16 -0.15 -0.16 0.17 0.16 7 1 -0.17 -0.17 -0.18 0.16 0.16 0.17 -0.16 -0.16 -0.17 8 1 0.19 -0.18 0.18 -0.16 0.15 -0.15 0.17 -0.16 0.16 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.17 0.16 -0.16 0.18 0.17 -0.17 -0.18 -0.17 0.17 11 1 -0.15 -0.16 -0.15 -0.17 -0.18 -0.17 0.17 0.18 0.17 12 1 -0.15 0.15 0.16 -0.17 0.17 0.18 0.17 -0.17 -0.18 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.16 0.16 -0.17 0.16 -0.16 0.17 0.16 -0.16 0.17 15 1 0.18 0.17 0.17 -0.17 -0.16 -0.16 -0.17 -0.16 -0.16 16 1 -0.16 -0.17 0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.6971 3190.4880 3190.4880 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8282 6.6497 6.6497 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 0.00 0.00 -0.01 3 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.21 0.20 0.20 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.20 0.01 0.00 0.00 7 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 0.00 -0.01 -0.21 0.20 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.00 0.01 0.00 0.21 0.20 -0.20 11 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 -0.01 0.00 0.00 12 1 0.16 -0.16 -0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 15 1 0.17 0.16 0.16 0.00 0.01 0.00 0.21 0.20 0.20 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.20 0.00 0.00 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.4880 3191.3226 3191.3226 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6497 6.6606 6.6606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.01 0.00 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 0.00 0.01 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.00 0.01 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.01 0.00 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.20 0.21 0.21 0.20 0.11 0.10 0.11 16 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.4577 3195.4577 3195.4577 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6704 6.6704 6.6704 IR Inten -- 0.7810 0.7810 0.7810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.11 -0.12 0.12 -0.13 0.13 -0.12 -0.23 0.24 -0.23 3 1 0.12 0.13 -0.13 0.23 0.23 -0.24 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 0.12 -0.12 -0.11 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.11 -0.12 -0.12 0.12 -0.12 -0.11 -0.23 0.24 0.23 7 1 0.11 0.12 0.12 -0.23 -0.23 -0.24 0.12 0.11 0.12 8 1 0.24 -0.22 0.22 -0.13 0.13 -0.12 -0.12 0.12 -0.12 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.24 0.23 -0.23 0.12 0.12 -0.11 0.12 0.11 -0.12 11 1 0.11 0.12 0.12 -0.12 -0.12 -0.12 0.23 0.24 0.23 12 1 0.12 -0.13 -0.13 0.22 -0.22 -0.24 -0.13 0.12 0.13 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.11 -0.12 0.11 -0.23 0.23 -0.24 -0.12 0.11 -0.12 15 1 0.24 0.23 0.23 -0.13 -0.13 -0.12 0.12 0.11 0.12 16 1 0.12 0.13 -0.13 0.12 0.12 -0.11 0.23 0.24 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85074 390.85074 390.85074 X 0.60355 -0.55945 0.56810 Y 0.78817 0.52628 -0.31909 Z -0.12047 0.64034 0.75858 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61747 4.61747 4.61747 Zero-point vibrational energy 431979.5 (Joules/Mol) 103.24557 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.31 454.30 454.30 454.30 522.83 (Kelvin) 522.83 658.45 658.45 658.45 1058.78 1356.97 1356.97 1356.97 1554.17 1554.17 1554.17 1708.80 1708.80 1878.56 1878.56 1878.56 2094.54 2094.54 2094.54 2143.45 2143.45 2143.45 2164.08 2164.08 2171.54 2207.94 2207.94 2207.94 4443.68 4443.68 4443.68 4454.01 4590.39 4590.39 4590.39 4591.60 4591.60 4597.55 4597.55 4597.55 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171014 Thermal correction to Enthalpy= 0.171958 Thermal correction to Gibbs Free Energy= 0.138161 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010313 Sum of electronic and thermal Enthalpies= -214.009368 Sum of electronic and thermal Free Energies= -214.043166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.313 24.599 71.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.536 18.637 11.653 Vibration 1 0.645 1.816 1.989 Vibration 2 0.703 1.644 1.332 Vibration 3 0.703 1.644 1.332 Vibration 4 0.703 1.644 1.332 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282141D-63 -63.549534 -146.328209 Total V=0 0.134867D+13 12.129907 27.930143 Vib (Bot) 0.154393D-74 -74.811371 -172.259548 Vib (Bot) 1 0.915581D+00 -0.038303 -0.088196 Vib (Bot) 2 0.596852D+00 -0.224133 -0.516086 Vib (Bot) 3 0.596852D+00 -0.224133 -0.516086 Vib (Bot) 4 0.596852D+00 -0.224133 -0.516086 Vib (Bot) 5 0.503252D+00 -0.298215 -0.686665 Vib (Bot) 6 0.503252D+00 -0.298215 -0.686665 Vib (Bot) 7 0.372383D+00 -0.429011 -0.987834 Vib (Bot) 8 0.372383D+00 -0.429011 -0.987834 Vib (Bot) 9 0.372383D+00 -0.429011 -0.987834 Vib (V=0) 0.738022D+01 0.868069 1.998804 Vib (V=0) 1 0.154321D+01 0.188425 0.433865 Vib (V=0) 2 0.127861D+01 0.106738 0.245773 Vib (V=0) 3 0.127861D+01 0.106738 0.245773 Vib (V=0) 4 0.127861D+01 0.106738 0.245773 Vib (V=0) 5 0.120941D+01 0.082573 0.190132 Vib (V=0) 6 0.120941D+01 0.082573 0.190132 Vib (V=0) 7 0.112343D+01 0.050547 0.116389 Vib (V=0) 8 0.112343D+01 0.050547 0.116389 Vib (V=0) 9 0.112343D+01 0.050547 0.116389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728923D+04 3.862682 8.894153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000045137 2 1 -0.000042681 0.000024642 0.000045267 3 1 0.000000000 -0.000049284 0.000045267 4 1 0.000042681 0.000024642 0.000045267 5 6 0.000000000 0.000042555 0.000015046 6 1 0.000042681 -0.000034464 -0.000038322 7 1 0.000000000 -0.000059106 0.000031377 8 1 -0.000042681 -0.000034464 -0.000038322 9 6 0.000036854 -0.000021278 0.000015046 10 1 -0.000051187 -0.000019731 -0.000038322 11 1 -0.000051187 0.000029553 0.000031377 12 1 -0.000008506 0.000054195 -0.000038322 13 6 -0.000036854 -0.000021278 0.000015046 14 1 0.000008506 0.000054195 -0.000038322 15 1 0.000051187 0.000029553 0.000031377 16 1 0.000051187 -0.000019731 -0.000038322 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059106 RMS 0.000034834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00400 0.00400 0.00400 0.01091 Eigenvalues --- 0.01091 0.01728 0.01728 0.01728 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23888 Eigenvalues --- 0.42326 0.42326 0.42326 0.61519 0.66964 Eigenvalues --- 0.66964 0.66964 0.77955 0.77955 0.77955 Eigenvalues --- 0.90677 0.90677 0.90677 0.94153 0.94153 Angle between quadratic step and forces= 36.84 degrees. ClnCor: largest displacement from symmetrization is 1.94D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.00D-15 for atom 16. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.85240 -0.00005 0.00000 0.00013 0.00013 2.85253 X2 1.68799 -0.00004 0.00000 -0.00026 -0.00026 1.68772 Y2 -0.97456 0.00002 0.00000 0.00015 0.00015 -0.97441 Z2 3.51937 0.00005 0.00000 0.00079 0.00079 3.52015 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94912 -0.00005 0.00000 -0.00030 -0.00030 1.94881 Z3 3.51937 0.00005 0.00000 0.00079 0.00079 3.52015 X4 -1.68799 0.00004 0.00000 0.00026 0.00026 -1.68772 Y4 -0.97456 0.00002 0.00000 0.00015 0.00015 -0.97441 Z4 3.51937 0.00005 0.00000 0.00079 0.00079 3.52015 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68927 0.00004 0.00000 -0.00012 -0.00012 -2.68939 Z5 -0.95080 0.00002 0.00000 -0.00004 -0.00004 -0.95084 X6 -1.68799 0.00004 0.00000 0.00026 0.00026 -1.68772 Y6 -3.64294 -0.00003 0.00000 -0.00069 -0.00069 -3.64364 Z6 -0.25430 -0.00004 0.00000 -0.00041 -0.00041 -0.25471 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66839 -0.00006 0.00000 -0.00084 -0.00084 -2.66923 Z7 -3.01077 0.00003 0.00000 0.00002 0.00002 -3.01074 X8 1.68799 -0.00004 0.00000 -0.00026 -0.00026 1.68772 Y8 -3.64294 -0.00003 0.00000 -0.00069 -0.00069 -3.64364 Z8 -0.25430 -0.00004 0.00000 -0.00041 -0.00041 -0.25471 X9 -2.32897 0.00004 0.00000 -0.00011 -0.00011 -2.32908 Y9 1.34463 -0.00002 0.00000 0.00006 0.00006 1.34469 Z9 -0.95080 0.00002 0.00000 -0.00004 -0.00004 -0.95084 X10 -2.31089 -0.00005 0.00000 -0.00073 -0.00073 -2.31162 Y10 3.28331 -0.00002 0.00000 0.00012 0.00012 3.28343 Z10 -0.25430 -0.00004 0.00000 -0.00041 -0.00041 -0.25471 X11 -2.31089 -0.00005 0.00000 -0.00073 -0.00073 -2.31162 Y11 1.33419 0.00003 0.00000 0.00042 0.00042 1.33461 Z11 -3.01077 0.00003 0.00000 0.00002 0.00002 -3.01074 X12 -3.99888 -0.00001 0.00000 -0.00047 -0.00047 -3.99934 Y12 0.35963 0.00005 0.00000 0.00057 0.00057 0.36021 Z12 -0.25430 -0.00004 0.00000 -0.00041 -0.00041 -0.25471 X13 2.32897 -0.00004 0.00000 0.00011 0.00011 2.32908 Y13 1.34463 -0.00002 0.00000 0.00006 0.00006 1.34469 Z13 -0.95080 0.00002 0.00000 -0.00004 -0.00004 -0.95084 X14 3.99888 0.00001 0.00000 0.00047 0.00047 3.99934 Y14 0.35963 0.00005 0.00000 0.00057 0.00057 0.36021 Z14 -0.25430 -0.00004 0.00000 -0.00041 -0.00041 -0.25471 X15 2.31089 0.00005 0.00000 0.00073 0.00073 2.31162 Y15 1.33419 0.00003 0.00000 0.00042 0.00042 1.33461 Z15 -3.01077 0.00003 0.00000 0.00002 0.00002 -3.01074 X16 2.31089 0.00005 0.00000 0.00073 0.00073 2.31162 Y16 3.28331 -0.00002 0.00000 0.00012 0.00012 3.28343 Z16 -0.25430 -0.00004 0.00000 -0.00041 -0.00041 -0.25471 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.921809D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| EKM17|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[N(CH3)4)+ Frequency Analysis||1,1|C,-0.0000000007,-0.0000000 027,1.50942378|H,0.8932437366,-0.5157145159,1.86236886|H,-0.0000000003 ,1.0314290219,1.8623688607|H,-0.8932437389,-0.5157145149,1.8623688591| C,-0.0000000005,-1.4230983893,-0.503141262|H,-0.8932437387,-1.92776303 91,-0.1345693175|H,0.,-1.4120485261,-1.5932302324|H,0.8932437368,-1.92 77630401,-0.1345693167|C,-1.2324393555,0.7115491934,-0.503141261|H,-1. 2228698936,1.7374532868,-0.134569315|H,-1.2228698934,0.706024263,-1.59 32302314|H,-2.1161136321,0.19030975,-0.1345693166|C,1.2324393567,0.711 5491921,-0.5031412598|H,2.1161136325,0.1903097477,-0.1345693146|H,1.22 28698957,0.7060242617,-1.5932302302|H,1.2228698956,1.7374532855,-0.134 5693139|N,0.,-0.0000000016,-0.0000000007||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-214.1813267|RMSD=2.162e-009|RMSF=3.483e-005|ZeroPoint=0.16 45323|Thermal=0.1710142|Dipole=0.,0.,0.|DipoleDeriv=0.0704597,0.,0.,0. ,0.0704597,0.,0.,0.,0.4306241,0.0137093,0.0550235,-0.021737,0.0550235, 0.077245,0.0125499,0.0259594,-0.0149877,0.0589228,0.1090128,0.,0.,0.,- 0.0180585,-0.0250998,0.,0.0299753,0.0589228,0.0137093,-0.0550235,0.021 737,-0.0550235,0.077245,0.0125499,-0.0259594,-0.0149877,0.0589228,0.07 04597,0.,0.,0.,0.3906058,0.1131887,0.,0.1131887,0.1104779,0.0137093,-0 .038835,0.044631,0.0061336,0.0617247,-0.0204749,0.0605298,0.0070627,0. 0744431,0.1090128,0.,0.,0.,0.0488371,0.0536265,0.,-0.0014486,-0.007972 8,0.0137093,0.038835,-0.044631,-0.0061336,0.0617248,-0.0204749,-0.0605 298,0.0070627,0.0744431,0.3105693,-0.1386273,0.0980243,-0.1386273,0.15 04962,-0.0565944,0.0980243,-0.0565944,0.1104779,0.063881,-0.0351002,-0 .0400473,0.0098684,0.011553,-0.0284141,-0.0241484,-0.0559516,0.0744431 ,0.063881,0.0260568,0.0464419,0.0260568,0.0939689,-0.0268132,-0.001254 5,0.0007243,-0.0079728,0.0355608,-0.0064823,0.0045837,-0.051451,0.0398 733,0.048889,0.0363813,0.048889,0.0744431,0.3105692,0.1386273,-0.09802 43,0.1386273,0.1504962,-0.0565944,-0.0980243,-0.0565944,0.1104779,0.03 55608,0.0064823,-0.0045837,0.051451,0.0398733,0.048889,-0.0363813,0.04 8889,0.0744431,0.063881,-0.0260568,-0.0464419,-0.0260568,0.0939689,-0. 0268132,0.0012545,0.0007243,-0.0079728,0.063881,0.0351002,0.0400473,-0 .0098684,0.011553,-0.0284141,0.0241484,-0.0559516,0.0744431,-0.3615664 ,0.,0.,0.,-0.3615664,0.,0.,0.,-0.3615664|Polar=47.6142359,0.,47.614235 9,0.,0.,47.6142359|PG=TD [O(N1),4C3(C1),6SGD(H2)]|NImag=0||0.63925619, 0.,0.63925619,0.,0.,0.41858035,-0.24363110,0.11122384,-0.07320478,0.25 488456,0.11122384,-0.11520087,0.04226480,-0.11947129,0.11693100,-0.062 38862,0.03602009,-0.07321849,0.07599611,-0.04387637,0.08780381,-0.0509 8576,0.,0.,0.00218418,0.02457079,0.00954448,0.04795422,0.,-0.30784622, -0.08452960,-0.00196971,-0.01086456,-0.00380613,0.,0.32386134,0.,-0.07 204017,-0.07321849,0.00147604,0.01016882,0.00492644,0.,0.08775274,0.08 780381,-0.24363110,-0.11122384,0.07320478,-0.01738892,-0.01327025,0.00 806844,0.00218418,0.00196971,-0.00147604,0.25488456,-0.11122384,-0.115 20087,0.04226480,0.01327025,0.00870855,-0.00636270,-0.02457079,-0.0108 6456,0.01016882,0.11947129,0.11693100,0.06238862,0.03602009,-0.0732184 9,-0.00806844,-0.00636270,0.00492644,-0.00954448,-0.00380613,0.0049264 4,-0.07599611,-0.04387637,0.08780381,0.00119373,0.,0.,-0.00002975,-0.0 0092760,-0.00095124,-0.00023725,0.,0.,-0.00002975,0.00092760,0.0009512 4,0.63925619,0.,-0.00256256,-0.01246962,0.00008546,0.00072852,0.002083 40,0.,0.00085742,0.00240837,-0.00008546,0.00072852,0.00208340,0.,0.443 09988,0.,-0.03722149,-0.02013102,0.00046798,-0.00075348,0.00119908,0., 0.00048410,-0.00625285,-0.00046798,-0.00075348,0.00119908,0.,-0.069351 73,0.61473665,-0.00002975,0.00041273,0.00023656,-0.00020338,-0.0001221 0,0.00006934,0.00019503,0.00018221,-0.00022279,0.00042140,-0.00008430, -0.00024168,-0.24363110,-0.10609274,0.08046125,0.25488456,-0.00058764, 0.00072884,0.00208351,0.00010608,-0.00000638,-0.00024488,0.00026864,0. 00010729,0.00006659,0.00019976,0.00009411,-0.00051499,-0.09589517,-0.1 0248576,0.04051556,0.11147358,0.11861819,-0.00119163,-0.00075336,0.001 19876,-0.00009200,0.00000807,-0.00009011,0.00004970,0.00017434,-0.0000 1400,0.00016004,-0.00063806,-0.00031356,0.08406664,0.04676027,-0.08593 360,-0.08730658,-0.04327986,0.08611662,-0.00023725,0.,0.,0.00019503,-0 .00004269,0.00026985,0.00066132,0.,0.,0.00019503,0.00004269,-0.0002698 5,-0.05098576,0.,0.,0.00218418,0.00080836,0.02634705,0.04795422,0.,-0. 00637183,-0.00014755,-0.00027078,-0.00007624,0.00000170,0.,0.00047826, -0.00215792,0.00027078,-0.00007624,0.00000170,0.,-0.05008310,0.0190928 5,0.00204819,0.00117229,0.01442449,0.,0.05887637,0.,-0.00207183,0.0009 7640,0.00009753,0.00010945,0.00016953,0.,0.00001293,-0.00028011,-0.000 09753,0.00010945,0.00016953,0.,0.00660342,-0.33098160,-0.00136505,0.00 044954,-0.00711040,0.,-0.00593359,0.35278878,-0.00002975,-0.00041273,- 0.00023656,0.00042140,0.00008430,0.00024168,0.00019503,-0.00018221,0.0 0022279,-0.00020338,0.00012210,-0.00006934,-0.24363110,0.10609274,-0.0 8046125,-0.01738892,0.01203041,-0.00982183,0.00218418,-0.00204819,0.00 136505,0.25488456,0.00058764,0.00072884,0.00208351,-0.00019976,0.00009 411,-0.00051499,-0.00026864,0.00010729,0.00006659,-0.00010608,-0.00000 638,-0.00024488,0.09589517,-0.10248576,0.04051556,-0.01203041,0.009345 88,-0.00613737,-0.00080836,0.00117229,0.00044954,-0.11147358,0.1186181 9,0.00119163,-0.00075336,0.00119876,-0.00016004,-0.00063806,-0.0003135 6,-0.00004970,0.00017434,-0.00001400,0.00009200,0.00000807,-0.00009011 ,-0.08406664,0.04676027,-0.08593360,0.00982183,-0.00613737,0.00428911, -0.02634705,0.01442449,-0.00711040,0.08730658,-0.04327986,0.08611662,- 0.00162348,0.00162652,-0.01079901,0.00058375,-0.00047401,0.00208571,0. 00017429,-0.00003235,0.00132865,0.00090361,-0.00062433,0.00227990,-0.0 0162348,0.01072358,0.00206617,0.00090361,-0.00235762,-0.00017134,0.000 17429,-0.00126345,-0.00041239,0.00058375,-0.00212443,-0.00024834,0.492 13896,0.00162652,0.00025466,0.00623481,-0.00047401,0.00003641,-0.00120 419,-0.00104540,0.00052448,-0.00186550,0.00038872,-0.00020484,-0.00021 790,0.03093340,-0.02567415,0.00944353,0.00096539,0.00112054,0.00044005 ,0.00004614,0.00146463,0.00111441,-0.00055326,-0.00509953,-0.00205788, 0.08493817,0.59021712,-0.03223476,0.01861075,-0.02013102,0.00041924,-0 .00024205,-0.00625285,-0.00041854,0.00078202,0.00119908,-0.00088652,-0 .00002854,0.00119908,0.00921142,-0.00293241,0.00579779,-0.00007099,0.0 0025069,-0.00012630,0.00112513,-0.00153311,0.00025893,0.00030715,-0.00 302002,-0.00111690,-0.06006036,0.03467586,0.61473665,0.00061493,0.0002 1544,0.00168609,-0.00006600,-0.00011794,0.00016906,0.00012594,-0.00002 917,-0.00032515,-0.00004869,-0.00019539,-0.00024675,-0.00483819,0.0010 0593,-0.00246184,0.00012731,0.00022911,-0.00024768,-0.00014416,-0.0001 5358,0.00002520,0.00052403,0.00178836,0.00054821,-0.05030877,-0.015719 53,-0.00514312,0.05614583,-0.00078494,0.00008416,-0.00124662,-0.000031 51,0.00036833,0.00015965,0.00025489,0.00038958,0.00046680,0.00003279,- 0.00016107,0.00006239,0.00257709,0.00032240,0.00177601,-0.00001613,0.0 0026720,-0.00004171,-0.00008430,0.00009739,-0.00002880,0.00001586,-0.0 0051764,-0.00040711,-0.00552196,-0.29580810,-0.08993927,0.00326828,0.3 1735692,-0.00005662,0.00140866,0.00119876,0.00012613,-0.00013022,-0.00 001400,-0.00063259,0.00018043,-0.00031356,0.00005299,0.00007564,-0.000 09011,-0.00190635,0.00081387,-0.00111690,-0.00009245,-0.00013706,-0.00 010619,-0.00019224,0.00017431,0.00033509,-0.00007847,0.00067832,0.0008 5309,-0.00153774,-0.09618398,-0.08593360,0.00617183,0.09724964,0.08611 662,-0.00483819,0.00265635,-0.00012778,0.00052403,0.00007927,-0.001868 82,-0.00014416,-0.00007495,0.00013639,0.00012731,0.00030988,-0.0001334 5,0.00061493,-0.00151785,-0.00076515,-0.00004869,0.00016751,0.00026646 ,0.00012594,0.00029683,0.00013589,-0.00006600,-0.00019870,0.00005484,- 0.05030877,-0.00039086,0.01653489,0.00018834,-0.00089589,-0.00068155,0 .05614583,0.00265635,-0.00177090,0.00007378,0.00007927,0.00061555,0.00 107896,0.00015315,0.00026295,0.00023284,0.00008178,-0.00000852,-0.0002 3454,-0.00020827,0.00102399,0.00174094,-0.00003903,-0.00014137,0.00008 261,0.00068138,-0.00043883,-0.00011246,-0.00012942,0.00001923,-0.00025 364,-0.00039086,-0.05076009,-0.00954643,0.00034394,0.00316813,-0.03002 946,-0.00472943,0.05068476,-0.00179426,0.00103592,0.00097640,0.0000112 0,-0.00000647,-0.00028011,0.00014356,0.00002974,0.00016953,0.00004603, -0.00013919,0.00016953,0.00075892,-0.00091434,0.00025893,-0.00004858,0 .00006935,-0.00010981,-0.00002945,0.00017391,0.00051486,-0.00001234,0. 00003622,0.00033509,0.00571873,-0.00330171,-0.33098160,0.00107184,0.00 095740,-0.00711040,-0.00513864,0.00296679,0.35278878,0.00046345,-0.000 87239,0.00192265,0.00032445,0.00019392,-0.00005373,-0.00006257,0.00002 478,-0.00017741,0.00022593,0.00031262,-0.00056684,0.00046345,-0.002103 49,0.00018162,0.00022593,0.00063863,-0.00010579,-0.00006257,0.00017552 ,0.00003577,0.00032445,0.00011529,-0.00016492,-0.22523543,-0.10651592, 0.07531813,0.00266218,0.00045390,-0.00040420,0.00266218,0.00053238,-0. 00029321,0.24922374,0.00012798,0.00023564,-0.00083689,0.00010749,-0.00 002213,-0.00022623,-0.00020340,-0.00014719,0.00018249,0.00002856,0.000 28958,0.00004819,0.00121952,0.00156069,-0.00018682,0.00045505,-0.00040 550,0.00021188,-0.00003102,-0.00012750,-0.00007675,-0.00012995,0.00007 006,-0.00001153,-0.11671349,-0.12088144,0.04942371,-0.02360693,-0.0107 0522,0.01157464,0.00177222,0.00069429,-0.00140694,0.11474186,0.1242790 2,-0.00124825,-0.00065530,0.00119876,0.00017584,-0.00004413,-0.0000140 0,-0.00003901,-0.00008371,-0.00009011,-0.00047255,0.00045763,-0.000313 56,0.00029542,-0.00036841,-0.00012630,0.00013059,-0.00019756,0.0003815 3,0.00020477,0.00018946,-0.00010981,-0.00015996,-0.00019364,-0.0001061 9,0.08252890,0.04942371,-0.08593360,-0.01022603,-0.00543727,0.00428911 ,0.02566550,0.01560497,-0.00711040,-0.08113474,-0.05396979,0.08611662, -0.00162348,-0.00162652,0.01079901,0.00090361,0.00062433,-0.00227990,0 .00017429,0.00003235,-0.00132865,0.00058375,0.00047401,-0.00208571,-0. 00162348,-0.01072358,-0.00206617,0.00058375,0.00212443,0.00024834,0.00 017429,0.00126345,0.00041239,0.00090361,0.00235762,0.00017134,-0.03769 948,-0.01010491,0.00714525,0.00166915,-0.00140738,0.00046676,0.0016691 5,-0.00090920,0.00117130,-0.00251924,0.00234477,-0.00165801,0.49213896 ,-0.00162652,0.00025466,0.00623481,-0.00038872,-0.00020484,-0.00021790 ,0.00104540,0.00052448,-0.00186550,0.00047401,0.00003641,-0.00120419,- 0.03093340,-0.02567415,0.00944353,0.00055326,-0.00509953,-0.00205788,- 0.00004614,0.00146463,0.00111441,-0.00096539,0.00112054,0.00044005,0.0 1010491,0.01040185,-0.00651112,0.00191563,0.00035499,-0.00007164,0.000 40039,-0.00003024,-0.00020007,0.00391594,-0.00199655,0.00124401,-0.084 93817,0.59021712,0.03223476,0.01861075,-0.02013102,0.00088652,-0.00002 854,0.00119908,0.00041854,0.00078202,0.00119908,-0.00041924,-0.0002420 5,-0.00625285,-0.00921142,-0.00293241,0.00579779,-0.00030715,-0.003020 02,-0.00111690,-0.00112513,-0.00153311,0.00025893,0.00007099,0.0002506 9,-0.00012630,-0.00714525,-0.00651112,0.00579779,0.00025260,-0.0000638 7,-0.00012630,-0.00189027,-0.00020784,0.00025893,-0.00276899,0.0012440 1,-0.00111690,0.06006036,0.03467586,0.61473665,0.00046345,0.00087239,- 0.00192265,0.00022593,-0.00031262,0.00056684,-0.00006257,-0.00002478,0 .00017741,0.00032445,-0.00019392,0.00005373,0.00046345,0.00210349,-0.0 0018162,0.00032445,-0.00011529,0.00016492,-0.00006257,-0.00017552,-0.0 0003577,0.00022593,-0.00063863,0.00010579,-0.00251924,-0.00391594,0.00 276899,0.00014001,0.00000880,0.00008772,0.00014001,-0.00007977,-0.0000 3754,-0.00103847,0.00088625,-0.00062667,-0.22523543,0.10651592,-0.0753 1813,0.24922374,-0.00012798,0.00023564,-0.00083689,-0.00002856,0.00028 958,0.00004819,0.00020340,-0.00014719,0.00018249,-0.00010749,-0.000022 13,-0.00022623,-0.00121952,0.00156069,-0.00018682,0.00012995,0.0000700 6,-0.00001153,0.00003102,-0.00012750,-0.00007675,-0.00045505,-0.000405 50,0.00021188,-0.00234477,-0.00199655,0.00124401,-0.00023644,0.0002545 1,0.00023535,-0.00001049,-0.00018677,-0.00000742,-0.00088625,0.0010448 6,-0.00027120,0.11671349,-0.12088144,0.04942371,-0.11474186,0.12427902 ,0.00124825,-0.00065530,0.00119876,0.00047255,0.00045763,-0.00031356,0 .00003902,-0.00008371,-0.00009011,-0.00017584,-0.00004413,-0.00001400, -0.00029542,-0.00036841,-0.00012630,0.00015996,-0.00019364,-0.00010619 ,-0.00020477,0.00018946,-0.00010981,-0.00013059,-0.00019756,0.00038153 ,0.00165801,0.00124401,-0.00111690,-0.00007247,0.00014859,-0.00010619, 0.00024708,0.00007933,0.00033509,0.00062667,-0.00027120,0.00085309,-0. 08252890,0.04942371,-0.08593360,0.08113475,-0.05396979,0.08611662,-0.0 0483819,-0.00265635,0.00012778,0.00012731,-0.00030988,0.00013345,-0.00 014416,0.00007495,-0.00013639,0.00052403,-0.00007927,0.00186882,0.0006 1493,0.00151785,0.00076515,-0.00006600,0.00019870,-0.00005484,0.000125 94,-0.00029683,-0.00013589,-0.00004869,-0.00016751,-0.00026646,0.00166 915,-0.00040039,0.00189027,-0.00017384,0.00011128,-0.00006169,-0.00072 122,-0.00019227,-0.00016534,0.00014001,0.00001049,-0.00024708,-0.05030 877,0.00039086,-0.01653489,0.00266218,-0.00177222,-0.02566550,0.056145 83,-0.00265635,-0.00177090,0.00007378,-0.00008178,-0.00000852,-0.00023 454,-0.00015315,0.00026295,0.00023284,-0.00007927,0.00061555,0.0010789 6,0.00020827,0.00102399,0.00174094,0.00012942,0.00001923,-0.00025364,- 0.00068138,-0.00043883,-0.00011246,0.00003903,-0.00014137,0.00008261,0 .00090920,-0.00003024,-0.00020784,-0.00009526,-0.00001623,-0.00027206, 0.00019227,0.00040832,-0.00006146,0.00007977,-0.00018677,0.00007933,0. 00039086,-0.05076009,-0.00954643,-0.00053238,0.00069429,0.01560497,0.0 0472943,0.05068476,0.00179426,0.00103592,0.00097640,-0.00004603,-0.000 13919,0.00016953,-0.00014356,0.00002974,0.00016953,-0.00001120,-0.0000 0647,-0.00028011,-0.00075892,-0.00091434,0.00025893,0.00001234,0.00003 622,0.00033509,0.00002945,0.00017391,0.00051486,0.00004858,0.00006935, -0.00010981,-0.00117130,-0.00020007,0.00025893,0.00008435,0.00000739,- 0.00010981,0.00016534,-0.00006146,0.00051486,0.00003754,-0.00000742,0. 00033509,-0.00571873,-0.00330171,-0.33098160,0.00029321,-0.00140694,-0 .00711040,0.00513864,0.00296679,0.35278878,0.00061493,-0.00021544,-0.0 0168609,-0.00004869,0.00019539,0.00024675,0.00012594,0.00002917,0.0003 2515,-0.00006600,0.00011794,-0.00016906,-0.00483819,-0.00100593,0.0024 6184,0.00052403,-0.00178836,-0.00054821,-0.00014416,0.00015358,-0.0000 2520,0.00012731,-0.00022911,0.00024768,0.00166915,-0.00191563,-0.00025 260,-0.00072122,0.00009179,0.00023639,-0.00017384,0.00009526,-0.000084 35,0.00014001,0.00023644,0.00007247,-0.05030877,0.01571953,0.00514312, 0.00266218,0.02360693,0.01022603,0.00018834,-0.00034394,-0.00107184,0. 05614583,0.00078494,0.00008416,-0.00124662,-0.00003279,-0.00016107,0.0 0006239,-0.00025489,0.00038958,0.00046680,0.00003151,0.00036833,0.0001 5965,-0.00257709,0.00032240,0.00177601,-0.00001586,-0.00051764,-0.0004 0711,0.00008430,0.00009739,-0.00002880,0.00001613,0.00026720,-0.000041 71,0.00140738,0.00035499,-0.00006387,-0.00009179,0.00054165,-0.0000143 2,-0.00011128,-0.00001623,0.00000739,-0.00000880,0.00025451,0.00014859 ,0.00552196,-0.29580810,-0.08993927,-0.00045390,-0.01070522,-0.0054372 7,0.00089589,0.00316813,0.00095740,-0.00326828,0.31735692,0.00005662,0 .00140866,0.00119876,-0.00005299,0.00007564,-0.00009011,0.00063259,0.0 0018043,-0.00031356,-0.00012613,-0.00013022,-0.00001400,0.00190635,0.0 0081387,-0.00111690,0.00007847,0.00067832,0.00085309,0.00019224,0.0001 7431,0.00033509,0.00009245,-0.00013706,-0.00010619,-0.00046676,-0.0000 7164,-0.00012630,-0.00023639,-0.00001432,0.00038153,0.00006169,-0.0002 7206,-0.00010981,-0.00008772,0.00023535,-0.00010619,0.00153774,-0.0961 8398,-0.08593360,0.00040420,0.01157464,0.00428911,0.00068155,-0.030029 46,-0.00711040,-0.00617183,0.09724964,0.08611662,-0.09113863,0.,0.,0.0 0099359,-0.00192347,-0.02984940,-0.00233796,0.,0.,0.00099359,0.0019234 7,0.02984940,-0.09113863,0.,0.,0.00099359,-0.02750113,-0.01176326,-0.0 0233796,0.,0.,0.00099359,0.02750113,0.01176326,-0.12948192,0.02213751, -0.01565358,-0.00589686,0.00192742,-0.00149793,-0.00589686,0.00205473, -0.00131787,-0.02793751,0.01875416,-0.01326119,-0.12948192,-0.02213751 ,0.01565358,-0.02793751,-0.01875416,0.01326119,-0.00589686,-0.00205473 ,0.00131787,-0.00589686,-0.00192741,0.00149793,0.52140514,0.,-0.091138 63,0.,-0.00192347,-0.00122744,0.01723356,0.,0.00210410,-0.03446712,0.0 0192347,-0.00122744,0.01723356,0.,-0.14226302,-0.01807520,0.00205079,- 0.02288744,-0.00852119,0.,-0.00708316,-0.00152175,-0.00205079,-0.02288 744,-0.00852118,0.02213751,-0.10391973,0.00903760,0.03147933,-0.015996 99,0.01444788,0.00205473,-0.00352426,0.00076088,-0.01079776,0.00604365 ,-0.00592669,-0.02213751,-0.10391973,0.00903760,0.01079776,0.00604365, -0.00592669,-0.00205473,-0.00352426,0.00076087,-0.03147933,-0.01599699 ,0.01444788,0.,0.52140514,0.,0.,-0.14865357,0.00149514,-0.00086322,-0. 01980715,0.,0.00172644,-0.01980715,-0.00149514,-0.00086322,-0.01980715 ,0.,-0.01807520,-0.09752918,-0.00131508,0.00957559,0.00185285,0.,-0.03 771531,-0.01061989,0.00131508,0.00957559,0.00185285,-0.01565358,0.0090 3760,-0.09752918,0.00895025,-0.00364890,0.00185285,-0.03266241,0.01885 765,-0.01061989,0.00763517,-0.00592669,0.00185285,0.01565358,0.0090376 0,-0.09752918,-0.00763517,-0.00592669,0.00185285,0.03266241,0.01885765 ,-0.01061989,-0.00895025,-0.00364890,0.00185285,0.,0.,0.52140514||0.,0 .,0.00004514,0.00004268,-0.00002464,-0.00004527,0.,0.00004928,-0.00004 527,-0.00004268,-0.00002464,-0.00004527,0.,-0.00004256,-0.00001505,-0. 00004268,0.00003446,0.00003832,0.,0.00005911,-0.00003138,0.00004268,0. 00003446,0.00003832,-0.00003685,0.00002128,-0.00001505,0.00005119,0.00 001973,0.00003832,0.00005119,-0.00002955,-0.00003138,0.00000851,-0.000 05420,0.00003832,0.00003685,0.00002128,-0.00001505,-0.00000851,-0.0000 5420,0.00003832,-0.00005119,-0.00002955,-0.00003138,-0.00005119,0.0000 1973,0.00003832,0.,0.,0.|||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:48:40 2019.