Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2844. 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 22-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy2917\Desktop\3rdyearlab\1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50955 H 0.8933 -0.51575 1.86245 H 0. 1.0315 1.86245 H -0.8933 -0.51575 1.86245 C 0. -1.42322 -0.50318 H -0.8933 -1.92785 -0.13456 H 0. -1.4121 -1.59332 H 0.8933 -1.92785 -0.13456 C -1.23254 0.71161 -0.50318 H -1.22292 1.73755 -0.13456 H -1.22292 0.70605 -1.59332 H -2.11622 0.1903 -0.13456 C 1.23254 0.71161 -0.50318 H 1.22292 1.73755 -0.13456 H 2.11622 0.1903 -0.13456 H 1.22292 0.70605 -1.59332 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 1.509553 2 1 0 0.893303 -0.515749 1.862449 3 1 0 0.000000 1.031498 1.862449 4 1 0 -0.893303 -0.515749 1.862449 5 6 0 0.000000 -1.423220 -0.503184 6 1 0 -0.893303 -1.927850 -0.134564 7 1 0 0.000000 -1.412101 -1.593322 8 1 0 0.893303 -1.927850 -0.134564 9 6 0 -1.232545 0.711610 -0.503184 10 1 0 -1.222915 1.737548 -0.134564 11 1 0 -1.222915 0.706050 -1.593322 12 1 0 -2.116219 0.190302 -0.134564 13 6 0 1.232545 0.711610 -0.503184 14 1 0 1.222915 1.737548 -0.134564 15 1 0 2.116219 0.190302 -0.134564 16 1 0 1.222915 0.706050 -1.593322 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090194 0.000000 3 H 1.090194 1.786606 0.000000 4 H 1.090194 1.786606 1.786606 0.000000 5 C 2.465090 2.686581 3.409085 2.686581 0.000000 6 H 2.686581 3.028869 3.680188 2.445831 1.090194 7 H 3.409085 3.680188 4.232437 3.680188 1.090194 8 H 2.686581 2.445831 3.680188 3.028869 1.090194 9 C 2.465090 3.409085 2.686581 2.686581 2.465090 10 H 2.686581 3.680188 2.445831 3.028869 3.409085 11 H 3.409085 4.232437 3.680188 3.680188 2.686581 12 H 2.686581 3.680188 3.028869 2.445831 2.686581 13 C 2.465090 2.686581 2.686581 3.409085 2.465090 14 H 2.686581 3.028869 2.445831 3.680188 3.409085 15 H 2.686581 2.445831 3.028869 3.680188 2.686581 16 H 3.409085 3.680188 3.680188 4.232437 2.686581 17 N 1.509553 2.129015 2.129015 2.129015 1.509553 6 7 8 9 10 6 H 0.000000 7 H 1.786606 0.000000 8 H 1.786606 1.786606 0.000000 9 C 2.686581 2.686581 3.409085 0.000000 10 H 3.680188 3.680188 4.232437 1.090194 0.000000 11 H 3.028869 2.445831 3.680188 1.090194 1.786606 12 H 2.445831 3.028869 3.680188 1.090194 1.786606 13 C 3.409085 2.686581 2.686581 2.465090 2.686581 14 H 4.232437 3.680188 3.680188 2.686581 2.445831 15 H 3.680188 3.028869 2.445831 3.409085 3.680188 16 H 3.680188 2.445831 3.028869 2.686581 3.028869 17 N 2.129015 2.129015 2.129015 1.509553 2.129015 11 12 13 14 15 11 H 0.000000 12 H 1.786606 0.000000 13 C 2.686581 3.409085 0.000000 14 H 3.028869 3.680188 1.090194 0.000000 15 H 3.680188 4.232437 1.090194 1.786606 0.000000 16 H 2.445831 3.680188 1.090194 1.786606 1.786606 17 N 2.129015 2.129015 1.509553 2.129015 2.129015 16 17 16 H 0.000000 17 N 2.129015 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 0.871541 0.871541 0.871541 2 1 0 1.496392 0.233071 1.496392 3 1 0 1.496392 1.496392 0.233071 4 1 0 0.233071 1.496392 1.496392 5 6 0 -0.871541 -0.871541 0.871541 6 1 0 -1.496392 -0.233071 1.496392 7 1 0 -1.496392 -1.496392 0.233071 8 1 0 -0.233071 -1.496392 1.496392 9 6 0 -0.871541 0.871541 -0.871541 10 1 0 -0.233071 1.496392 -1.496392 11 1 0 -1.496392 0.233071 -1.496392 12 1 0 -1.496392 1.496392 -0.233071 13 6 0 0.871541 -0.871541 -0.871541 14 1 0 1.496392 -0.233071 -1.496392 15 1 0 1.496392 -1.496392 -0.233071 16 1 0 0.233071 -1.496392 -1.496392 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167927 4.6167927 4.6167927 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 213.0766888525 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) = -214.181284168 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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=52710525. 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= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.26D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.59D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.13D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.71D-14 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67960 Alpha virt. eigenvalues -- 0.73000 0.73118 0.73118 0.73118 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77914 0.77914 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27488 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58809 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63904 1.63904 1.69269 1.69269 Alpha virt. eigenvalues -- 1.69269 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86848 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92354 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21819 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40716 2.40716 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47225 2.47832 2.47832 2.47832 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66402 2.71254 2.71254 2.75260 Alpha virt. eigenvalues -- 2.75260 2.75260 2.95975 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20519 3.20519 3.20519 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23321 3.32438 3.32438 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -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 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -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 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -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 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00002 0.00009 -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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 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 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -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 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 46 6 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 47 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 48 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -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 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -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 -0.00037 0.00021 -0.00021 0.00021 64 2PY -0.00016 0.00021 -0.00037 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 0.00160 -0.00002 0.00002 0.00018 68 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 69 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 70 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 71 4YY 0.00010 0.00436 -0.00445 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 0.00008 0.00003 0.00008 0.00001 75 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 76 10 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 77 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 78 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 79 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 80 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 81 11 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 82 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 83 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 84 3PY 0.00002 0.00008 -0.00011 0.00008 -0.00003 85 3PZ -0.00004 0.00009 -0.00002 -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 -0.00002 -0.00009 0.00002 -0.00004 89 3PY 0.00004 -0.00009 -0.00002 -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 -0.00037 0.00021 0.00021 -0.00021 94 2PY 0.00016 0.00021 -0.00037 -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 0.00160 -0.00002 -0.00002 -0.00018 98 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 99 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 100 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 101 4YY 0.00010 -0.00436 0.00445 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 0.00008 0.00003 -0.00008 -0.00001 105 4YZ 0.00010 0.00003 0.00008 0.00008 0.00001 106 14 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 107 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 108 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 109 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 110 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 111 15 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 112 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 113 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 114 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 115 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 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 0.00002 -0.00011 0.00008 0.00008 -0.00003 119 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 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 0.00002 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00002 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 0.00068 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00068 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 -0.00034 0.00000 134 4XZ 0.00000 0.00000 -0.00034 0.00000 0.00000 135 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19637 -0.92552 -0.92552 -0.92552 -0.80744 1 1 C 1S -0.05892 -0.09722 -0.09722 -0.09722 0.07372 2 2S 0.11088 0.19078 0.19078 0.19078 -0.14715 3 2PX -0.04264 0.01933 -0.02470 -0.02470 -0.07178 4 2PY -0.04264 -0.02470 0.01933 -0.02470 -0.07178 5 2PZ -0.04264 -0.02470 -0.02470 0.01933 -0.07178 6 3S 0.03493 0.16343 0.16343 0.16343 -0.17541 7 3PX 0.00245 0.00261 -0.00392 -0.00392 -0.00968 8 3PY 0.00245 -0.00392 0.00261 -0.00392 -0.00968 9 3PZ 0.00245 -0.00392 -0.00392 0.00261 -0.00968 10 4XX -0.00044 -0.00772 -0.00268 -0.00268 0.00446 11 4YY -0.00044 -0.00268 -0.00772 -0.00268 0.00446 12 4ZZ -0.00044 -0.00268 -0.00268 -0.00772 0.00446 13 4XY 0.00746 0.00058 0.00058 0.00301 0.00792 14 4XZ 0.00746 0.00058 0.00301 0.00058 0.00792 15 4YZ 0.00746 0.00301 0.00058 0.00058 0.00792 16 2 H 1S 0.02342 0.06941 0.04840 0.06941 -0.07938 17 2S 0.00347 0.01770 0.00743 0.01770 -0.03232 18 3PX -0.00232 -0.00329 -0.00317 -0.00433 0.00271 19 3PY 0.00138 0.00360 0.00361 0.00360 -0.00416 20 3PZ -0.00232 -0.00433 -0.00317 -0.00329 0.00271 21 3 H 1S 0.02342 0.06941 0.06941 0.04840 -0.07938 22 2S 0.00347 0.01770 0.01770 0.00743 -0.03232 23 3PX -0.00232 -0.00329 -0.00433 -0.00317 0.00271 24 3PY -0.00232 -0.00433 -0.00329 -0.00317 0.00271 25 3PZ 0.00138 0.00360 0.00360 0.00361 -0.00416 26 4 H 1S 0.02342 0.04840 0.06941 0.06941 -0.07938 27 2S 0.00347 0.00743 0.01770 0.01770 -0.03232 28 3PX 0.00138 0.00361 0.00360 0.00360 -0.00416 29 3PY -0.00232 -0.00317 -0.00329 -0.00433 0.00271 30 3PZ -0.00232 -0.00317 -0.00433 -0.00329 0.00271 31 5 C 1S -0.05892 0.09722 0.09722 -0.09722 0.07372 32 2S 0.11088 -0.19078 -0.19078 0.19078 -0.14715 33 2PX 0.04264 0.01933 -0.02470 0.02470 0.07178 34 2PY 0.04264 -0.02470 0.01933 0.02470 0.07178 35 2PZ -0.04264 0.02470 0.02470 0.01933 -0.07178 36 3S 0.03493 -0.16343 -0.16343 0.16343 -0.17541 37 3PX -0.00245 0.00261 -0.00392 0.00392 0.00968 38 3PY -0.00245 -0.00392 0.00261 0.00392 0.00968 39 3PZ 0.00245 0.00392 0.00392 0.00261 -0.00968 40 4XX -0.00044 0.00772 0.00268 -0.00268 0.00446 41 4YY -0.00044 0.00268 0.00772 -0.00268 0.00446 42 4ZZ -0.00044 0.00268 0.00268 -0.00772 0.00446 43 4XY 0.00746 -0.00058 -0.00058 0.00301 0.00792 44 4XZ -0.00746 0.00058 0.00301 -0.00058 -0.00792 45 4YZ -0.00746 0.00301 0.00058 -0.00058 -0.00792 46 6 H 1S 0.02342 -0.06941 -0.04840 0.06941 -0.07938 47 2S 0.00347 -0.01770 -0.00743 0.01770 -0.03232 48 3PX 0.00232 -0.00329 -0.00317 0.00433 -0.00271 49 3PY -0.00138 0.00360 0.00361 -0.00360 0.00416 50 3PZ -0.00232 0.00433 0.00317 -0.00329 0.00271 51 7 H 1S 0.02342 -0.06941 -0.06941 0.04840 -0.07938 52 2S 0.00347 -0.01770 -0.01770 0.00743 -0.03232 53 3PX 0.00232 -0.00329 -0.00433 0.00317 -0.00271 54 3PY 0.00232 -0.00433 -0.00329 0.00317 -0.00271 55 3PZ 0.00138 -0.00360 -0.00360 0.00361 -0.00416 56 8 H 1S 0.02342 -0.04840 -0.06941 0.06941 -0.07938 57 2S 0.00347 -0.00743 -0.01770 0.01770 -0.03232 58 3PX -0.00138 0.00361 0.00360 -0.00360 0.00416 59 3PY 0.00232 -0.00317 -0.00329 0.00433 -0.00271 60 3PZ -0.00232 0.00317 0.00433 -0.00329 0.00271 61 9 C 1S -0.05892 0.09722 -0.09722 0.09722 0.07372 62 2S 0.11088 -0.19078 0.19078 -0.19078 -0.14715 63 2PX 0.04264 0.01933 0.02470 -0.02470 0.07178 64 2PY -0.04264 0.02470 0.01933 0.02470 -0.07178 65 2PZ 0.04264 -0.02470 0.02470 0.01933 0.07178 66 3S 0.03493 -0.16343 0.16343 -0.16343 -0.17541 67 3PX -0.00245 0.00261 0.00392 -0.00392 0.00968 68 3PY 0.00245 0.00392 0.00261 0.00392 -0.00968 69 3PZ -0.00245 -0.00392 0.00392 0.00261 0.00968 70 4XX -0.00044 0.00772 -0.00268 0.00268 0.00446 71 4YY -0.00044 0.00268 -0.00772 0.00268 0.00446 72 4ZZ -0.00044 0.00268 -0.00268 0.00772 0.00446 73 4XY -0.00746 0.00058 -0.00058 0.00301 -0.00792 74 4XZ 0.00746 -0.00058 0.00301 -0.00058 0.00792 75 4YZ -0.00746 0.00301 -0.00058 0.00058 -0.00792 76 10 H 1S 0.02342 -0.04840 0.06941 -0.06941 -0.07938 77 2S 0.00347 -0.00743 0.01770 -0.01770 -0.03232 78 3PX -0.00138 0.00361 -0.00360 0.00360 0.00416 79 3PY -0.00232 0.00317 -0.00329 0.00433 0.00271 80 3PZ 0.00232 -0.00317 0.00433 -0.00329 -0.00271 81 11 H 1S 0.02342 -0.06941 0.04840 -0.06941 -0.07938 82 2S 0.00347 -0.01770 0.00743 -0.01770 -0.03232 83 3PX 0.00232 -0.00329 0.00317 -0.00433 -0.00271 84 3PY 0.00138 -0.00360 0.00361 -0.00360 -0.00416 85 3PZ 0.00232 -0.00433 0.00317 -0.00329 -0.00271 86 12 H 1S 0.02342 -0.06941 0.06941 -0.04840 -0.07938 87 2S 0.00347 -0.01770 0.01770 -0.00743 -0.03232 88 3PX 0.00232 -0.00329 0.00433 -0.00317 -0.00271 89 3PY -0.00232 0.00433 -0.00329 0.00317 0.00271 90 3PZ -0.00138 0.00360 -0.00360 0.00361 0.00416 91 13 C 1S -0.05892 -0.09722 0.09722 0.09722 0.07372 92 2S 0.11088 0.19078 -0.19078 -0.19078 -0.14715 93 2PX -0.04264 0.01933 0.02470 0.02470 -0.07178 94 2PY 0.04264 0.02470 0.01933 -0.02470 0.07178 95 2PZ 0.04264 0.02470 -0.02470 0.01933 0.07178 96 3S 0.03493 0.16343 -0.16343 -0.16343 -0.17541 97 3PX 0.00245 0.00261 0.00392 0.00392 -0.00968 98 3PY -0.00245 0.00392 0.00261 -0.00392 0.00968 99 3PZ -0.00245 0.00392 -0.00392 0.00261 0.00968 100 4XX -0.00044 -0.00772 0.00268 0.00268 0.00446 101 4YY -0.00044 -0.00268 0.00772 0.00268 0.00446 102 4ZZ -0.00044 -0.00268 0.00268 0.00772 0.00446 103 4XY -0.00746 -0.00058 0.00058 0.00301 -0.00792 104 4XZ -0.00746 -0.00058 0.00301 0.00058 -0.00792 105 4YZ 0.00746 0.00301 -0.00058 -0.00058 0.00792 106 14 H 1S 0.02342 0.06941 -0.04840 -0.06941 -0.07938 107 2S 0.00347 0.01770 -0.00743 -0.01770 -0.03232 108 3PX -0.00232 -0.00329 0.00317 0.00433 0.00271 109 3PY -0.00138 -0.00360 0.00361 0.00360 0.00416 110 3PZ 0.00232 0.00433 -0.00317 -0.00329 -0.00271 111 15 H 1S 0.02342 0.06941 -0.06941 -0.04840 -0.07938 112 2S 0.00347 0.01770 -0.01770 -0.00743 -0.03232 113 3PX -0.00232 -0.00329 0.00433 0.00317 0.00271 114 3PY 0.00232 0.00433 -0.00329 -0.00317 -0.00271 115 3PZ -0.00138 -0.00360 0.00360 0.00361 0.00416 116 16 H 1S 0.02342 0.04840 -0.06941 -0.06941 -0.07938 117 2S 0.00347 0.00743 -0.01770 -0.01770 -0.03232 118 3PX 0.00138 0.00361 -0.00360 -0.00360 -0.00416 119 3PY 0.00232 0.00317 -0.00329 -0.00433 -0.00271 120 3PZ 0.00232 0.00317 -0.00433 -0.00329 -0.00271 121 17 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10172 122 2S 0.37965 0.00000 0.00000 0.00000 0.23467 123 2PX 0.00000 0.23755 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.23755 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.23755 0.00000 126 3S 0.43079 0.00000 0.00000 0.00000 0.36808 127 3PX 0.00000 0.11791 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.11791 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.11791 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 0.00000 0.00000 0.01367 0.00000 134 4XZ 0.00000 0.00000 0.01367 0.00000 0.00000 135 4YZ 0.00000 0.01367 0.00000 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62245 -0.62245 1 1 C 1S 0.03009 0.03009 0.03009 0.00000 0.00000 2 2S -0.05961 -0.05961 -0.05961 0.00000 0.00000 3 2PX -0.13838 -0.13838 0.03810 -0.01665 0.19212 4 2PY 0.03810 -0.13838 -0.13838 -0.15806 -0.11048 5 2PZ -0.13838 0.03810 -0.13838 0.17471 -0.08164 6 3S -0.10483 -0.10483 -0.10483 0.00000 0.00000 7 3PX -0.04213 -0.04213 0.02435 -0.00873 0.10072 8 3PY 0.02435 -0.04213 -0.04213 -0.08286 -0.05792 9 3PZ -0.04213 0.02435 -0.04213 0.09159 -0.04280 10 4XX 0.00530 0.00530 -0.00541 0.00019 -0.00218 11 4YY -0.00541 0.00530 0.00530 0.00179 0.00125 12 4ZZ 0.00530 -0.00541 0.00530 -0.00198 0.00093 13 4XY 0.00650 0.00427 0.00650 -0.00529 0.00247 14 4XZ 0.00427 0.00650 0.00650 0.00479 0.00335 15 4YZ 0.00650 0.00650 0.00427 0.00050 -0.00582 16 2 H 1S -0.12384 -0.01307 -0.01307 0.10857 0.07589 17 2S -0.07001 0.00088 0.00088 0.06596 0.04610 18 3PX 0.00295 -0.00140 0.00109 -0.00444 0.00085 19 3PY -0.00331 -0.00341 -0.00341 0.00081 0.00056 20 3PZ 0.00295 0.00109 -0.00140 -0.00072 -0.00446 21 3 H 1S -0.01307 -0.12384 -0.01307 -0.12001 0.05608 22 2S 0.00088 -0.07001 0.00088 -0.07291 0.03407 23 3PX -0.00140 0.00295 0.00109 0.00422 0.00160 24 3PY 0.00109 0.00295 -0.00140 0.00148 -0.00427 25 3PZ -0.00341 -0.00331 -0.00341 -0.00089 0.00042 26 4 H 1S -0.01307 -0.01307 -0.12384 0.01144 -0.13197 27 2S 0.00088 0.00088 -0.07001 0.00695 -0.08017 28 3PX -0.00341 -0.00341 -0.00331 0.00009 -0.00098 29 3PY 0.00109 -0.00140 0.00295 -0.00350 0.00285 30 3PZ -0.00140 0.00109 0.00295 0.00296 0.00341 31 5 C 1S -0.03009 0.03009 -0.03009 0.00000 0.00000 32 2S 0.05961 -0.05961 0.05961 0.00000 0.00000 33 2PX -0.13838 0.13838 0.03810 0.01665 -0.19212 34 2PY 0.03810 0.13838 -0.13838 0.15806 0.11048 35 2PZ 0.13838 0.03810 0.13838 0.17471 -0.08164 36 3S 0.10483 -0.10483 0.10483 0.00000 0.00000 37 3PX -0.04213 0.04213 0.02435 0.00873 -0.10072 38 3PY 0.02435 0.04213 -0.04213 0.08286 0.05792 39 3PZ 0.04213 0.02435 0.04213 0.09159 -0.04280 40 4XX -0.00530 0.00530 0.00541 0.00019 -0.00218 41 4YY 0.00541 0.00530 -0.00530 0.00179 0.00125 42 4ZZ -0.00530 -0.00541 -0.00530 -0.00198 0.00093 43 4XY -0.00650 0.00427 -0.00650 -0.00529 0.00247 44 4XZ 0.00427 -0.00650 0.00650 -0.00479 -0.00335 45 4YZ 0.00650 -0.00650 0.00427 -0.00050 0.00582 46 6 H 1S 0.12384 -0.01307 0.01307 0.10857 0.07589 47 2S 0.07001 0.00088 -0.00088 0.06596 0.04610 48 3PX 0.00295 0.00140 0.00109 0.00444 -0.00085 49 3PY -0.00331 0.00341 -0.00341 -0.00081 -0.00056 50 3PZ -0.00295 0.00109 0.00140 -0.00072 -0.00446 51 7 H 1S 0.01307 -0.12384 0.01307 -0.12001 0.05608 52 2S -0.00088 -0.07001 -0.00088 -0.07291 0.03407 53 3PX -0.00140 -0.00295 0.00109 -0.00422 -0.00160 54 3PY 0.00109 -0.00295 -0.00140 -0.00148 0.00427 55 3PZ 0.00341 -0.00331 0.00341 -0.00089 0.00042 56 8 H 1S 0.01307 -0.01307 0.12384 0.01144 -0.13197 57 2S -0.00088 0.00088 0.07001 0.00695 -0.08017 58 3PX -0.00341 0.00341 -0.00331 -0.00009 0.00098 59 3PY 0.00109 0.00140 0.00295 0.00350 -0.00285 60 3PZ 0.00140 0.00109 -0.00295 0.00296 0.00341 61 9 C 1S 0.03009 -0.03009 -0.03009 0.00000 0.00000 62 2S -0.05961 0.05961 0.05961 0.00000 0.00000 63 2PX 0.13838 -0.13838 0.03810 0.01665 -0.19212 64 2PY 0.03810 0.13838 0.13838 -0.15806 -0.11048 65 2PZ 0.13838 0.03810 -0.13838 -0.17471 0.08164 66 3S -0.10483 0.10483 0.10483 0.00000 0.00000 67 3PX 0.04213 -0.04213 0.02435 0.00873 -0.10072 68 3PY 0.02435 0.04213 0.04213 -0.08286 -0.05792 69 3PZ 0.04213 0.02435 -0.04213 -0.09159 0.04280 70 4XX 0.00530 -0.00530 0.00541 0.00019 -0.00218 71 4YY -0.00541 -0.00530 -0.00530 0.00179 0.00125 72 4ZZ 0.00530 0.00541 -0.00530 -0.00198 0.00093 73 4XY -0.00650 0.00427 0.00650 0.00529 -0.00247 74 4XZ 0.00427 -0.00650 -0.00650 0.00479 0.00335 75 4YZ -0.00650 0.00650 0.00427 -0.00050 0.00582 76 10 H 1S -0.01307 0.01307 0.12384 0.01144 -0.13197 77 2S 0.00088 -0.00088 0.07001 0.00695 -0.08017 78 3PX 0.00341 -0.00341 -0.00331 -0.00009 0.00098 79 3PY 0.00109 0.00140 -0.00295 -0.00350 0.00285 80 3PZ 0.00140 0.00109 0.00295 -0.00296 -0.00341 81 11 H 1S -0.12384 0.01307 0.01307 0.10857 0.07589 82 2S -0.07001 -0.00088 -0.00088 0.06596 0.04610 83 3PX -0.00295 -0.00140 0.00109 0.00444 -0.00085 84 3PY -0.00331 0.00341 0.00341 0.00081 0.00056 85 3PZ -0.00295 0.00109 -0.00140 0.00072 0.00446 86 12 H 1S -0.01307 0.12384 0.01307 -0.12001 0.05608 87 2S 0.00088 0.07001 -0.00088 -0.07291 0.03407 88 3PX 0.00140 0.00295 0.00109 -0.00422 -0.00160 89 3PY 0.00109 -0.00295 0.00140 0.00148 -0.00427 90 3PZ 0.00341 -0.00331 -0.00341 0.00089 -0.00042 91 13 C 1S -0.03009 -0.03009 0.03009 0.00000 0.00000 92 2S 0.05961 0.05961 -0.05961 0.00000 0.00000 93 2PX 0.13838 0.13838 0.03810 -0.01665 0.19212 94 2PY 0.03810 -0.13838 0.13838 0.15806 0.11048 95 2PZ -0.13838 0.03810 0.13838 -0.17471 0.08164 96 3S 0.10483 0.10483 -0.10483 0.00000 0.00000 97 3PX 0.04213 0.04213 0.02435 -0.00873 0.10072 98 3PY 0.02435 -0.04213 0.04213 0.08286 0.05792 99 3PZ -0.04213 0.02435 0.04213 -0.09159 0.04280 100 4XX -0.00530 -0.00530 -0.00541 0.00019 -0.00218 101 4YY 0.00541 -0.00530 0.00530 0.00179 0.00125 102 4ZZ -0.00530 0.00541 0.00530 -0.00198 0.00093 103 4XY 0.00650 0.00427 -0.00650 0.00529 -0.00247 104 4XZ 0.00427 0.00650 -0.00650 -0.00479 -0.00335 105 4YZ -0.00650 -0.00650 0.00427 0.00050 -0.00582 106 14 H 1S 0.12384 0.01307 -0.01307 0.10857 0.07589 107 2S 0.07001 -0.00088 0.00088 0.06596 0.04610 108 3PX -0.00295 0.00140 0.00109 -0.00444 0.00085 109 3PY -0.00331 -0.00341 0.00341 -0.00081 -0.00056 110 3PZ 0.00295 0.00109 0.00140 0.00072 0.00446 111 15 H 1S 0.01307 0.12384 -0.01307 -0.12001 0.05608 112 2S -0.00088 0.07001 0.00088 -0.07291 0.03407 113 3PX 0.00140 -0.00295 0.00109 0.00422 0.00160 114 3PY 0.00109 0.00295 0.00140 -0.00148 0.00427 115 3PZ -0.00341 -0.00331 0.00341 0.00089 -0.00042 116 16 H 1S 0.01307 0.01307 -0.12384 0.01144 -0.13197 117 2S -0.00088 -0.00088 -0.07001 0.00695 -0.08017 118 3PX 0.00341 0.00341 -0.00331 0.00009 -0.00098 119 3PY 0.00109 -0.00140 -0.00295 0.00350 -0.00285 120 3PZ -0.00140 0.00109 -0.00295 -0.00296 -0.00341 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 0.31992 0.00000 0.00000 124 2PY 0.31992 0.00000 0.00000 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 0.00000 0.00000 0.21293 0.00000 0.00000 128 3PY 0.21293 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.21293 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.00184 0.02128 131 4YY 0.00000 0.00000 0.00000 -0.01751 -0.01224 132 4ZZ 0.00000 0.00000 0.00000 0.01935 -0.00904 133 4XY 0.00000 -0.00670 0.00000 0.00000 0.00000 134 4XZ -0.00670 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.00670 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 -0.57932 -0.57932 1 1 C 1S 0.00000 0.00000 0.00000 -0.00967 -0.00967 2 2S 0.00000 0.00000 0.00000 0.02291 0.02291 3 2PX 0.17290 0.17290 0.00000 -0.02221 -0.22374 4 2PY 0.00000 -0.17290 0.17290 -0.22374 -0.02221 5 2PZ -0.17290 0.00000 -0.17290 -0.02221 -0.02221 6 3S 0.00000 0.00000 0.00000 0.03605 0.03605 7 3PX 0.07807 0.07807 0.00000 -0.00129 -0.09437 8 3PY 0.00000 -0.07807 0.07807 -0.09437 -0.00129 9 3PZ -0.07807 0.00000 -0.07807 -0.00129 -0.00129 10 4XX -0.00100 -0.00100 0.00000 0.00132 -0.00371 11 4YY 0.00000 0.00100 -0.00100 -0.00371 0.00132 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 0.01750 0.00071 15 4YZ -0.00945 -0.00945 0.00000 0.00071 0.01750 16 2 H 1S 0.00000 0.12902 -0.12902 0.08628 -0.08419 17 2S 0.00000 0.09718 -0.09718 0.06958 -0.08310 18 3PX 0.00259 -0.00108 0.00427 -0.00305 -0.00108 19 3PY 0.00000 0.00096 -0.00096 -0.00215 -0.00159 20 3PZ -0.00259 -0.00427 0.00108 -0.00305 0.00271 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 0.00271 -0.00108 24 3PY -0.00427 -0.00259 -0.00108 -0.00108 0.00271 25 3PZ 0.00096 0.00000 0.00096 -0.00159 -0.00159 26 4 H 1S -0.12902 -0.12902 0.00000 -0.08419 0.08628 27 2S -0.09718 -0.09718 0.00000 -0.08310 0.06958 28 3PX -0.00096 -0.00096 0.00000 -0.00159 -0.00215 29 3PY 0.00427 0.00108 0.00259 -0.00108 -0.00305 30 3PZ 0.00108 0.00427 -0.00259 0.00271 -0.00305 31 5 C 1S 0.00000 0.00000 0.00000 0.00967 0.00967 32 2S 0.00000 0.00000 0.00000 -0.02291 -0.02291 33 2PX 0.17290 -0.17290 0.00000 -0.02221 -0.22374 34 2PY 0.00000 0.17290 0.17290 -0.22374 -0.02221 35 2PZ 0.17290 0.00000 0.17290 0.02221 0.02221 36 3S 0.00000 0.00000 0.00000 -0.03605 -0.03605 37 3PX 0.07807 -0.07807 0.00000 -0.00129 -0.09437 38 3PY 0.00000 0.07807 0.07807 -0.09437 -0.00129 39 3PZ 0.07807 0.00000 0.07807 0.00129 0.00129 40 4XX 0.00100 -0.00100 0.00000 -0.00132 0.00371 41 4YY 0.00000 0.00100 0.00100 0.00371 -0.00132 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 0.01750 0.00071 45 4YZ -0.00945 0.00945 0.00000 0.00071 0.01750 46 6 H 1S 0.00000 0.12902 0.12902 -0.08628 0.08419 47 2S 0.00000 0.09718 0.09718 -0.06958 0.08310 48 3PX 0.00259 0.00108 0.00427 -0.00305 -0.00108 49 3PY 0.00000 -0.00096 -0.00096 -0.00215 -0.00159 50 3PZ 0.00259 -0.00427 -0.00108 0.00305 -0.00271 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 0.00271 -0.00108 54 3PY -0.00427 0.00259 -0.00108 -0.00108 0.00271 55 3PZ -0.00096 0.00000 -0.00096 0.00159 0.00159 56 8 H 1S 0.12902 -0.12902 0.00000 0.08419 -0.08628 57 2S 0.09718 -0.09718 0.00000 0.08310 -0.06958 58 3PX -0.00096 0.00096 0.00000 -0.00159 -0.00215 59 3PY 0.00427 -0.00108 0.00259 -0.00108 -0.00305 60 3PZ -0.00108 0.00427 0.00259 -0.00271 0.00305 61 9 C 1S 0.00000 0.00000 0.00000 -0.00967 0.00967 62 2S 0.00000 0.00000 0.00000 0.02291 -0.02291 63 2PX -0.17290 0.17290 0.00000 0.02221 -0.22374 64 2PY 0.00000 0.17290 -0.17290 -0.22374 0.02221 65 2PZ 0.17290 0.00000 -0.17290 0.02221 -0.02221 66 3S 0.00000 0.00000 0.00000 0.03605 -0.03605 67 3PX -0.07807 0.07807 0.00000 0.00129 -0.09437 68 3PY 0.00000 0.07807 -0.07807 -0.09437 0.00129 69 3PZ 0.07807 0.00000 -0.07807 0.00129 -0.00129 70 4XX -0.00100 0.00100 0.00000 0.00132 0.00371 71 4YY 0.00000 -0.00100 0.00100 -0.00371 -0.00132 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 0.01750 -0.00071 75 4YZ 0.00945 -0.00945 0.00000 -0.00071 0.01750 76 10 H 1S -0.12902 0.12902 0.00000 -0.08419 -0.08628 77 2S -0.09718 0.09718 0.00000 -0.08310 -0.06958 78 3PX 0.00096 -0.00096 0.00000 0.00159 -0.00215 79 3PY 0.00427 -0.00108 -0.00259 -0.00108 0.00305 80 3PZ -0.00108 0.00427 -0.00259 -0.00271 -0.00305 81 11 H 1S 0.00000 -0.12902 0.12902 0.08628 0.08419 82 2S 0.00000 -0.09718 0.09718 0.06958 0.08310 83 3PX -0.00259 -0.00108 0.00427 0.00305 -0.00108 84 3PY 0.00000 -0.00096 0.00096 -0.00215 0.00159 85 3PZ 0.00259 -0.00427 0.00108 0.00305 0.00271 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 -0.00271 -0.00108 89 3PY -0.00427 0.00259 0.00108 -0.00108 -0.00271 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 -0.02291 0.02291 93 2PX -0.17290 -0.17290 0.00000 0.02221 -0.22374 94 2PY 0.00000 -0.17290 -0.17290 -0.22374 0.02221 95 2PZ -0.17290 0.00000 0.17290 -0.02221 0.02221 96 3S 0.00000 0.00000 0.00000 -0.03605 0.03605 97 3PX -0.07807 -0.07807 0.00000 0.00129 -0.09437 98 3PY 0.00000 -0.07807 -0.07807 -0.09437 0.00129 99 3PZ -0.07807 0.00000 0.07807 -0.00129 0.00129 100 4XX 0.00100 0.00100 0.00000 -0.00132 -0.00371 101 4YY 0.00000 -0.00100 -0.00100 0.00371 0.00132 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 0.01750 -0.00071 105 4YZ 0.00945 0.00945 0.00000 -0.00071 0.01750 106 14 H 1S 0.00000 -0.12902 -0.12902 -0.08628 -0.08419 107 2S 0.00000 -0.09718 -0.09718 -0.06958 -0.08310 108 3PX -0.00259 0.00108 0.00427 0.00305 -0.00108 109 3PY 0.00000 0.00096 0.00096 -0.00215 0.00159 110 3PZ -0.00259 -0.00427 -0.00108 -0.00305 -0.00271 111 15 H 1S -0.12902 0.00000 0.12902 0.08419 -0.08419 112 2S -0.09718 0.00000 0.09718 0.08310 -0.08310 113 3PX 0.00108 -0.00259 -0.00427 -0.00271 -0.00108 114 3PY -0.00427 -0.00259 0.00108 -0.00108 -0.00271 115 3PZ 0.00096 0.00000 -0.00096 -0.00159 0.00159 116 16 H 1S 0.12902 0.12902 0.00000 0.08419 0.08628 117 2S 0.09718 0.09718 0.00000 0.08310 0.06958 118 3PX 0.00096 0.00096 0.00000 0.00159 -0.00215 119 3PY 0.00427 0.00108 -0.00259 -0.00108 0.00305 120 3PZ 0.00108 0.00427 0.00259 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 0.00000 0.32676 124 2PY 0.00000 0.00000 0.00000 0.32676 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 0.17625 128 3PY 0.00000 0.00000 0.00000 0.17625 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 0.02120 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.02120 21 22 23 24 25 (T2)--O (A1)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.57932 -0.13304 -0.06867 -0.06664 -0.06664 1 1 C 1S -0.00967 -0.03755 0.07782 0.03513 0.03513 2 2S 0.02291 0.06586 -0.10858 -0.06646 -0.06646 3 2PX -0.02221 0.10167 0.07262 0.22628 0.01304 4 2PY -0.02221 0.10167 0.07262 0.01304 0.22628 5 2PZ -0.22374 0.10167 0.07262 0.01304 0.01304 6 3S 0.03605 0.52330 -1.10009 -0.33850 -0.33850 7 3PX -0.00129 0.27882 0.20141 0.56402 0.00015 8 3PY -0.00129 0.27882 0.20141 0.00015 0.56402 9 3PZ -0.09437 0.27882 0.20141 0.00015 0.00015 10 4XX 0.00132 -0.00532 0.00502 -0.00301 0.00601 11 4YY 0.00132 -0.00532 0.00502 0.00601 -0.00301 12 4ZZ -0.00371 -0.00532 0.00502 0.00601 0.00601 13 4XY 0.01750 0.00798 0.00875 -0.00095 -0.00095 14 4XZ 0.00071 0.00798 0.00875 -0.00095 0.01308 15 4YZ 0.00071 0.00798 0.00875 0.01308 -0.00095 16 2 H 1S -0.08419 -0.01284 0.00756 -0.03090 0.04566 17 2S -0.08310 -0.35529 0.34971 -0.30154 0.66410 18 3PX 0.00271 0.00157 0.00339 0.00446 0.00389 19 3PY -0.00159 0.00924 0.00267 0.00400 0.00034 20 3PZ -0.00108 0.00157 0.00339 -0.00071 0.00389 21 3 H 1S 0.08628 -0.01284 0.00756 -0.03090 -0.03090 22 2S 0.06958 -0.35529 0.34971 -0.30154 -0.30154 23 3PX -0.00305 0.00157 0.00339 0.00446 -0.00071 24 3PY -0.00305 0.00157 0.00339 -0.00071 0.00446 25 3PZ -0.00215 0.00924 0.00267 0.00400 0.00400 26 4 H 1S -0.08419 -0.01284 0.00756 0.04566 -0.03090 27 2S -0.08310 -0.35529 0.34971 0.66410 -0.30154 28 3PX -0.00159 0.00924 0.00267 0.00034 0.00400 29 3PY 0.00271 0.00157 0.00339 0.00389 0.00446 30 3PZ -0.00108 0.00157 0.00339 0.00389 -0.00071 31 5 C 1S -0.00967 -0.03755 0.07782 -0.03513 -0.03513 32 2S 0.02291 0.06586 -0.10858 0.06646 0.06646 33 2PX 0.02221 -0.10167 -0.07262 0.22628 0.01304 34 2PY 0.02221 -0.10167 -0.07262 0.01304 0.22628 35 2PZ -0.22374 0.10167 0.07262 -0.01304 -0.01304 36 3S 0.03605 0.52330 -1.10009 0.33850 0.33850 37 3PX 0.00129 -0.27882 -0.20141 0.56402 0.00015 38 3PY 0.00129 -0.27882 -0.20141 0.00015 0.56402 39 3PZ -0.09437 0.27882 0.20141 -0.00015 -0.00015 40 4XX 0.00132 -0.00532 0.00502 0.00301 -0.00601 41 4YY 0.00132 -0.00532 0.00502 -0.00601 0.00301 42 4ZZ -0.00371 -0.00532 0.00502 -0.00601 -0.00601 43 4XY 0.01750 0.00798 0.00875 0.00095 0.00095 44 4XZ -0.00071 -0.00798 -0.00875 -0.00095 0.01308 45 4YZ -0.00071 -0.00798 -0.00875 0.01308 -0.00095 46 6 H 1S -0.08419 -0.01284 0.00756 0.03090 -0.04566 47 2S -0.08310 -0.35529 0.34971 0.30154 -0.66410 48 3PX -0.00271 -0.00157 -0.00339 0.00446 0.00389 49 3PY 0.00159 -0.00924 -0.00267 0.00400 0.00034 50 3PZ -0.00108 0.00157 0.00339 0.00071 -0.00389 51 7 H 1S 0.08628 -0.01284 0.00756 0.03090 0.03090 52 2S 0.06958 -0.35529 0.34971 0.30154 0.30154 53 3PX 0.00305 -0.00157 -0.00339 0.00446 -0.00071 54 3PY 0.00305 -0.00157 -0.00339 -0.00071 0.00446 55 3PZ -0.00215 0.00924 0.00267 -0.00400 -0.00400 56 8 H 1S -0.08419 -0.01284 0.00756 -0.04566 0.03090 57 2S -0.08310 -0.35529 0.34971 -0.66410 0.30154 58 3PX 0.00159 -0.00924 -0.00267 0.00034 0.00400 59 3PY -0.00271 -0.00157 -0.00339 0.00389 0.00446 60 3PZ -0.00108 0.00157 0.00339 -0.00389 0.00071 61 9 C 1S 0.00967 -0.03755 0.07782 -0.03513 0.03513 62 2S -0.02291 0.06586 -0.10858 0.06646 -0.06646 63 2PX -0.02221 -0.10167 -0.07262 0.22628 -0.01304 64 2PY 0.02221 0.10167 0.07262 -0.01304 0.22628 65 2PZ -0.22374 -0.10167 -0.07262 0.01304 -0.01304 66 3S -0.03605 0.52330 -1.10009 0.33850 -0.33850 67 3PX -0.00129 -0.27882 -0.20141 0.56402 -0.00015 68 3PY 0.00129 0.27882 0.20141 -0.00015 0.56402 69 3PZ -0.09437 -0.27882 -0.20141 0.00015 -0.00015 70 4XX -0.00132 -0.00532 0.00502 0.00301 0.00601 71 4YY -0.00132 -0.00532 0.00502 -0.00601 -0.00301 72 4ZZ 0.00371 -0.00532 0.00502 -0.00601 0.00601 73 4XY 0.01750 -0.00798 -0.00875 -0.00095 0.00095 74 4XZ -0.00071 0.00798 0.00875 0.00095 0.01308 75 4YZ 0.00071 -0.00798 -0.00875 0.01308 0.00095 76 10 H 1S 0.08419 -0.01284 0.00756 -0.04566 -0.03090 77 2S 0.08310 -0.35529 0.34971 -0.66410 -0.30154 78 3PX -0.00159 -0.00924 -0.00267 0.00034 -0.00400 79 3PY -0.00271 0.00157 0.00339 -0.00389 0.00446 80 3PZ -0.00108 -0.00157 -0.00339 0.00389 0.00071 81 11 H 1S 0.08419 -0.01284 0.00756 0.03090 0.04566 82 2S 0.08310 -0.35529 0.34971 0.30154 0.66410 83 3PX 0.00271 -0.00157 -0.00339 0.00446 -0.00389 84 3PY 0.00159 0.00924 0.00267 -0.00400 0.00034 85 3PZ -0.00108 -0.00157 -0.00339 -0.00071 -0.00389 86 12 H 1S -0.08628 -0.01284 0.00756 0.03090 -0.03090 87 2S -0.06958 -0.35529 0.34971 0.30154 -0.30154 88 3PX -0.00305 -0.00157 -0.00339 0.00446 0.00071 89 3PY 0.00305 0.00157 0.00339 0.00071 0.00446 90 3PZ -0.00215 -0.00924 -0.00267 0.00400 -0.00400 91 13 C 1S 0.00967 -0.03755 0.07782 0.03513 -0.03513 92 2S -0.02291 0.06586 -0.10858 -0.06646 0.06646 93 2PX 0.02221 0.10167 0.07262 0.22628 -0.01304 94 2PY -0.02221 -0.10167 -0.07262 -0.01304 0.22628 95 2PZ -0.22374 -0.10167 -0.07262 -0.01304 0.01304 96 3S -0.03605 0.52330 -1.10009 -0.33850 0.33850 97 3PX 0.00129 0.27882 0.20141 0.56402 -0.00015 98 3PY -0.00129 -0.27882 -0.20141 -0.00015 0.56402 99 3PZ -0.09437 -0.27882 -0.20141 -0.00015 0.00015 100 4XX -0.00132 -0.00532 0.00502 -0.00301 -0.00601 101 4YY -0.00132 -0.00532 0.00502 0.00601 0.00301 102 4ZZ 0.00371 -0.00532 0.00502 0.00601 -0.00601 103 4XY 0.01750 -0.00798 -0.00875 0.00095 -0.00095 104 4XZ 0.00071 -0.00798 -0.00875 0.00095 0.01308 105 4YZ -0.00071 0.00798 0.00875 0.01308 0.00095 106 14 H 1S 0.08419 -0.01284 0.00756 -0.03090 -0.04566 107 2S 0.08310 -0.35529 0.34971 -0.30154 -0.66410 108 3PX -0.00271 0.00157 0.00339 0.00446 -0.00389 109 3PY -0.00159 -0.00924 -0.00267 -0.00400 0.00034 110 3PZ -0.00108 -0.00157 -0.00339 0.00071 0.00389 111 15 H 1S -0.08628 -0.01284 0.00756 -0.03090 0.03090 112 2S -0.06958 -0.35529 0.34971 -0.30154 0.30154 113 3PX 0.00305 0.00157 0.00339 0.00446 0.00071 114 3PY -0.00305 -0.00157 -0.00339 0.00071 0.00446 115 3PZ -0.00215 -0.00924 -0.00267 -0.00400 0.00400 116 16 H 1S 0.08419 -0.01284 0.00756 0.04566 0.03090 117 2S 0.08310 -0.35529 0.34971 0.66410 0.30154 118 3PX 0.00159 0.00924 0.00267 0.00034 -0.00400 119 3PY 0.00271 -0.00157 -0.00339 -0.00389 0.00446 120 3PZ -0.00108 -0.00157 -0.00339 -0.00389 -0.00071 121 17 N 1S 0.00000 -0.08547 -0.14348 0.00000 0.00000 122 2S 0.00000 0.15008 0.23252 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.22583 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.22583 125 2PZ 0.32676 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.13206 1.99252 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39929 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.39929 129 3PZ 0.17625 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 -0.01319 -0.02844 0.00000 0.00000 131 4YY 0.00000 -0.01319 -0.02844 0.00000 0.00000 132 4ZZ 0.00000 -0.01319 -0.02844 0.00000 0.00000 133 4XY 0.02120 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03170 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 -- -0.06664 -0.02633 -0.02633 -0.02633 -0.01162 1 1 C 1S 0.03513 -0.07440 -0.07440 -0.07440 0.00000 2 2S -0.06646 0.10047 0.10047 0.10047 0.00000 3 2PX 0.01304 -0.06458 -0.06458 0.08292 -0.01113 4 2PY 0.01304 -0.06458 0.08292 -0.06458 0.12442 5 2PZ 0.22628 0.08292 -0.06458 -0.06458 -0.11329 6 3S -0.33850 1.24134 1.24134 1.24134 0.00000 7 3PX 0.00015 -0.24093 -0.24093 0.14825 -0.04107 8 3PY 0.00015 -0.24093 0.14825 -0.24093 0.45910 9 3PZ 0.56402 0.14825 -0.24093 -0.24093 -0.41804 10 4XX 0.00601 -0.01085 -0.01085 0.00694 0.00052 11 4YY 0.00601 -0.01085 0.00694 -0.01085 -0.00583 12 4ZZ -0.00301 0.00694 -0.01085 -0.01085 0.00531 13 4XY 0.01308 -0.00688 -0.00220 -0.00220 -0.02039 14 4XZ -0.00095 -0.00220 -0.00688 -0.00220 0.02239 15 4YZ -0.00095 -0.00220 -0.00220 -0.00688 -0.00200 16 2 H 1S -0.03090 0.00103 -0.03708 0.00103 0.10553 17 2S -0.30154 -0.60454 -0.11268 -0.60454 0.76991 18 3PX -0.00071 -0.00400 -0.00434 0.00047 0.00620 19 3PY 0.00400 0.00336 -0.00702 0.00336 0.00169 20 3PZ 0.00446 0.00047 -0.00434 -0.00400 0.00236 21 3 H 1S 0.04566 -0.03708 0.00103 0.00103 -0.09609 22 2S 0.66410 -0.11268 -0.60454 -0.60454 -0.70104 23 3PX 0.00389 -0.00434 -0.00400 0.00047 -0.00644 24 3PY 0.00389 -0.00434 0.00047 -0.00400 -0.00135 25 3PZ 0.00034 -0.00702 0.00336 0.00336 -0.00154 26 4 H 1S -0.03090 0.00103 0.00103 -0.03708 -0.00944 27 2S -0.30154 -0.60454 -0.60454 -0.11268 -0.06887 28 3PX 0.00400 0.00336 0.00336 -0.00702 -0.00015 29 3PY -0.00071 -0.00400 0.00047 -0.00434 0.00408 30 3PZ 0.00446 0.00047 -0.00400 -0.00434 -0.00485 31 5 C 1S 0.03513 -0.07440 0.07440 0.07440 0.00000 32 2S -0.06646 0.10047 -0.10047 -0.10047 0.00000 33 2PX -0.01304 0.06458 -0.06458 0.08292 0.01113 34 2PY -0.01304 0.06458 0.08292 -0.06458 -0.12442 35 2PZ 0.22628 0.08292 0.06458 0.06458 -0.11329 36 3S -0.33850 1.24134 -1.24134 -1.24134 0.00000 37 3PX -0.00015 0.24093 -0.24093 0.14825 0.04107 38 3PY -0.00015 0.24093 0.14825 -0.24093 -0.45910 39 3PZ 0.56402 0.14825 0.24093 0.24093 -0.41804 40 4XX 0.00601 -0.01085 0.01085 -0.00694 0.00052 41 4YY 0.00601 -0.01085 -0.00694 0.01085 -0.00583 42 4ZZ -0.00301 0.00694 0.01085 0.01085 0.00531 43 4XY 0.01308 -0.00688 0.00220 0.00220 -0.02039 44 4XZ 0.00095 0.00220 -0.00688 -0.00220 -0.02239 45 4YZ 0.00095 0.00220 -0.00220 -0.00688 0.00200 46 6 H 1S -0.03090 0.00103 0.03708 -0.00103 0.10553 47 2S -0.30154 -0.60454 0.11268 0.60454 0.76991 48 3PX 0.00071 0.00400 -0.00434 0.00047 -0.00620 49 3PY -0.00400 -0.00336 -0.00702 0.00336 -0.00169 50 3PZ 0.00446 0.00047 0.00434 0.00400 0.00236 51 7 H 1S 0.04566 -0.03708 -0.00103 -0.00103 -0.09609 52 2S 0.66410 -0.11268 0.60454 0.60454 -0.70104 53 3PX -0.00389 0.00434 -0.00400 0.00047 0.00644 54 3PY -0.00389 0.00434 0.00047 -0.00400 0.00135 55 3PZ 0.00034 -0.00702 -0.00336 -0.00336 -0.00154 56 8 H 1S -0.03090 0.00103 -0.00103 0.03708 -0.00944 57 2S -0.30154 -0.60454 0.60454 0.11268 -0.06887 58 3PX -0.00400 -0.00336 0.00336 -0.00702 0.00015 59 3PY 0.00071 0.00400 0.00047 -0.00434 -0.00408 60 3PZ 0.00446 0.00047 0.00400 0.00434 -0.00485 61 9 C 1S -0.03513 0.07440 -0.07440 0.07440 0.00000 62 2S 0.06646 -0.10047 0.10047 -0.10047 0.00000 63 2PX 0.01304 -0.06458 0.06458 0.08292 0.01113 64 2PY -0.01304 0.06458 0.08292 0.06458 0.12442 65 2PZ 0.22628 0.08292 0.06458 -0.06458 0.11329 66 3S 0.33850 -1.24134 1.24134 -1.24134 0.00000 67 3PX 0.00015 -0.24093 0.24093 0.14825 0.04107 68 3PY -0.00015 0.24093 0.14825 0.24093 0.45910 69 3PZ 0.56402 0.14825 0.24093 -0.24093 0.41804 70 4XX -0.00601 0.01085 -0.01085 -0.00694 0.00052 71 4YY -0.00601 0.01085 0.00694 0.01085 -0.00583 72 4ZZ 0.00301 -0.00694 -0.01085 0.01085 0.00531 73 4XY 0.01308 -0.00688 0.00220 -0.00220 0.02039 74 4XZ 0.00095 0.00220 -0.00688 0.00220 0.02239 75 4YZ -0.00095 -0.00220 0.00220 -0.00688 0.00200 76 10 H 1S 0.03090 -0.00103 0.00103 0.03708 -0.00944 77 2S 0.30154 0.60454 -0.60454 0.11268 -0.06887 78 3PX 0.00400 0.00336 -0.00336 -0.00702 0.00015 79 3PY 0.00071 0.00400 0.00047 0.00434 0.00408 80 3PZ 0.00446 0.00047 0.00400 -0.00434 0.00485 81 11 H 1S 0.03090 -0.00103 -0.03708 -0.00103 0.10553 82 2S 0.30154 0.60454 -0.11268 0.60454 0.76991 83 3PX -0.00071 -0.00400 0.00434 0.00047 -0.00620 84 3PY -0.00400 -0.00336 -0.00702 -0.00336 0.00169 85 3PZ 0.00446 0.00047 0.00434 -0.00400 -0.00236 86 12 H 1S -0.04566 0.03708 0.00103 -0.00103 -0.09609 87 2S -0.66410 0.11268 -0.60454 0.60454 -0.70104 88 3PX 0.00389 -0.00434 0.00400 0.00047 0.00644 89 3PY -0.00389 0.00434 0.00047 0.00400 -0.00135 90 3PZ 0.00034 -0.00702 -0.00336 0.00336 0.00154 91 13 C 1S -0.03513 0.07440 0.07440 -0.07440 0.00000 92 2S 0.06646 -0.10047 -0.10047 0.10047 0.00000 93 2PX -0.01304 0.06458 0.06458 0.08292 -0.01113 94 2PY 0.01304 -0.06458 0.08292 0.06458 -0.12442 95 2PZ 0.22628 0.08292 -0.06458 0.06458 0.11329 96 3S 0.33850 -1.24134 -1.24134 1.24134 0.00000 97 3PX -0.00015 0.24093 0.24093 0.14825 -0.04107 98 3PY 0.00015 -0.24093 0.14825 0.24093 -0.45910 99 3PZ 0.56402 0.14825 -0.24093 0.24093 0.41804 100 4XX -0.00601 0.01085 0.01085 0.00694 0.00052 101 4YY -0.00601 0.01085 -0.00694 -0.01085 -0.00583 102 4ZZ 0.00301 -0.00694 0.01085 -0.01085 0.00531 103 4XY 0.01308 -0.00688 -0.00220 0.00220 0.02039 104 4XZ -0.00095 -0.00220 -0.00688 0.00220 -0.02239 105 4YZ 0.00095 0.00220 0.00220 -0.00688 -0.00200 106 14 H 1S 0.03090 -0.00103 0.03708 0.00103 0.10553 107 2S 0.30154 0.60454 0.11268 -0.60454 0.76991 108 3PX 0.00071 0.00400 0.00434 0.00047 0.00620 109 3PY 0.00400 0.00336 -0.00702 -0.00336 -0.00169 110 3PZ 0.00446 0.00047 -0.00434 0.00400 -0.00236 111 15 H 1S -0.04566 0.03708 -0.00103 0.00103 -0.09609 112 2S -0.66410 0.11268 0.60454 -0.60454 -0.70104 113 3PX -0.00389 0.00434 0.00400 0.00047 -0.00644 114 3PY 0.00389 -0.00434 0.00047 0.00400 0.00135 115 3PZ 0.00034 -0.00702 0.00336 -0.00336 0.00154 116 16 H 1S 0.03090 -0.00103 -0.00103 -0.03708 -0.00944 117 2S 0.30154 0.60454 0.60454 -0.11268 -0.06887 118 3PX -0.00400 -0.00336 -0.00336 -0.00702 -0.00015 119 3PY -0.00071 -0.00400 0.00047 0.00434 -0.00408 120 3PZ 0.00446 0.00047 -0.00400 0.00434 0.00485 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 -0.31004 0.00000 124 2PY 0.00000 0.00000 -0.31004 0.00000 0.00000 125 2PZ 0.22583 -0.31004 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 -0.90146 0.00000 128 3PY 0.00000 0.00000 -0.90146 0.00000 0.00000 129 3PZ 0.39929 -0.90146 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00370 131 4YY 0.00000 0.00000 0.00000 0.00000 0.04133 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03764 133 4XY -0.03170 0.01643 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.01643 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.01643 0.00000 31 32 33 34 35 (E)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- -0.01162 -0.00428 -0.00428 -0.00428 0.03886 1 1 C 1S 0.00000 -0.02418 -0.02418 -0.02418 0.00000 2 2S 0.00000 0.05128 0.05128 0.05128 0.00000 3 2PX 0.13725 0.12751 0.12751 0.08591 0.00000 4 2PY -0.05898 0.12751 0.08591 0.12751 0.17776 5 2PZ -0.07826 0.08591 0.12751 0.12751 -0.17776 6 3S 0.00000 0.35224 0.35224 0.35224 0.00000 7 3PX 0.50642 0.51383 0.51383 0.03984 0.00000 8 3PY -0.21764 0.51383 0.03984 0.51383 0.51876 9 3PZ -0.28877 0.03984 0.51383 0.51383 -0.51876 10 4XX -0.00643 0.00013 0.00013 -0.01426 0.00000 11 4YY 0.00276 0.00013 -0.01426 0.00013 0.00110 12 4ZZ 0.00367 -0.01426 0.00013 0.00013 -0.00110 13 4XY -0.01408 -0.00142 0.01138 0.01138 -0.00672 14 4XZ -0.01062 0.01138 -0.00142 0.01138 0.00672 15 4YZ 0.02470 0.01138 0.01138 -0.00142 0.00000 16 2 H 1S -0.05003 -0.00579 -0.07202 -0.00579 0.05278 17 2S -0.36499 -0.21424 -0.77741 -0.21424 0.83735 18 3PX 0.00202 0.00534 0.00156 -0.00505 0.00400 19 3PY -0.00080 0.00614 0.00778 0.00614 -0.00086 20 3PZ -0.00608 -0.00505 0.00156 0.00534 0.00260 21 3 H 1S -0.06638 -0.07202 -0.00579 -0.00579 -0.05278 22 2S -0.48427 -0.77741 -0.21424 -0.21424 -0.83735 23 3PX 0.00100 0.00156 0.00534 -0.00505 -0.00400 24 3PY -0.00638 0.00156 -0.00505 0.00534 -0.00260 25 3PZ -0.00107 0.00778 0.00614 0.00614 0.00086 26 4 H 1S 0.11640 -0.00579 -0.00579 -0.07202 0.00000 27 2S 0.84926 -0.21424 -0.21424 -0.77741 0.00000 28 3PX 0.00187 0.00614 0.00614 0.00778 0.00000 29 3PY 0.00508 0.00534 -0.00505 0.00156 0.00636 30 3PZ 0.00436 -0.00505 0.00534 0.00156 -0.00636 31 5 C 1S 0.00000 -0.02418 0.02418 0.02418 0.00000 32 2S 0.00000 0.05128 -0.05128 -0.05128 0.00000 33 2PX -0.13725 -0.12751 0.12751 0.08591 0.00000 34 2PY 0.05898 -0.12751 0.08591 0.12751 0.17776 35 2PZ -0.07826 0.08591 -0.12751 -0.12751 0.17776 36 3S 0.00000 0.35224 -0.35224 -0.35224 0.00000 37 3PX -0.50642 -0.51383 0.51383 0.03984 0.00000 38 3PY 0.21764 -0.51383 0.03984 0.51383 0.51876 39 3PZ -0.28877 0.03984 -0.51383 -0.51383 0.51876 40 4XX -0.00643 0.00013 -0.00013 0.01426 0.00000 41 4YY 0.00276 0.00013 0.01426 -0.00013 -0.00110 42 4ZZ 0.00367 -0.01426 -0.00013 -0.00013 0.00110 43 4XY -0.01408 -0.00142 -0.01138 -0.01138 0.00672 44 4XZ 0.01062 -0.01138 -0.00142 0.01138 0.00672 45 4YZ -0.02470 -0.01138 0.01138 -0.00142 0.00000 46 6 H 1S -0.05003 -0.00579 0.07202 0.00579 -0.05278 47 2S -0.36499 -0.21424 0.77741 0.21424 -0.83735 48 3PX -0.00202 -0.00534 0.00156 -0.00505 0.00400 49 3PY 0.00080 -0.00614 0.00778 0.00614 -0.00086 50 3PZ -0.00608 -0.00505 -0.00156 -0.00534 -0.00260 51 7 H 1S -0.06638 -0.07202 0.00579 0.00579 0.05278 52 2S -0.48427 -0.77741 0.21424 0.21424 0.83735 53 3PX -0.00100 -0.00156 0.00534 -0.00505 -0.00400 54 3PY 0.00638 -0.00156 -0.00505 0.00534 -0.00260 55 3PZ -0.00107 0.00778 -0.00614 -0.00614 -0.00086 56 8 H 1S 0.11640 -0.00579 0.00579 0.07202 0.00000 57 2S 0.84926 -0.21424 0.21424 0.77741 0.00000 58 3PX -0.00187 -0.00614 0.00614 0.00778 0.00000 59 3PY -0.00508 -0.00534 -0.00505 0.00156 0.00636 60 3PZ 0.00436 -0.00505 -0.00534 -0.00156 0.00636 61 9 C 1S 0.00000 0.02418 -0.02418 0.02418 0.00000 62 2S 0.00000 -0.05128 0.05128 -0.05128 0.00000 63 2PX -0.13725 0.12751 -0.12751 0.08591 0.00000 64 2PY -0.05898 -0.12751 0.08591 -0.12751 -0.17776 65 2PZ 0.07826 0.08591 -0.12751 0.12751 -0.17776 66 3S 0.00000 -0.35224 0.35224 -0.35224 0.00000 67 3PX -0.50642 0.51383 -0.51383 0.03984 0.00000 68 3PY -0.21764 -0.51383 0.03984 -0.51383 -0.51876 69 3PZ 0.28877 0.03984 -0.51383 0.51383 -0.51876 70 4XX -0.00643 -0.00013 0.00013 0.01426 0.00000 71 4YY 0.00276 -0.00013 -0.01426 -0.00013 -0.00110 72 4ZZ 0.00367 0.01426 0.00013 -0.00013 0.00110 73 4XY 0.01408 -0.00142 -0.01138 0.01138 -0.00672 74 4XZ -0.01062 -0.01138 -0.00142 -0.01138 -0.00672 75 4YZ -0.02470 0.01138 -0.01138 -0.00142 0.00000 76 10 H 1S 0.11640 0.00579 -0.00579 0.07202 0.00000 77 2S 0.84926 0.21424 -0.21424 0.77741 0.00000 78 3PX -0.00187 0.00614 -0.00614 0.00778 0.00000 79 3PY 0.00508 -0.00534 -0.00505 -0.00156 -0.00636 80 3PZ -0.00436 -0.00505 -0.00534 0.00156 -0.00636 81 11 H 1S -0.05003 0.00579 -0.07202 0.00579 -0.05278 82 2S -0.36499 0.21424 -0.77741 0.21424 -0.83735 83 3PX -0.00202 0.00534 -0.00156 -0.00505 0.00400 84 3PY -0.00080 -0.00614 0.00778 -0.00614 0.00086 85 3PZ 0.00608 -0.00505 -0.00156 0.00534 0.00260 86 12 H 1S -0.06638 0.07202 -0.00579 0.00579 0.05278 87 2S -0.48427 0.77741 -0.21424 0.21424 0.83735 88 3PX -0.00100 0.00156 -0.00534 -0.00505 -0.00400 89 3PY -0.00638 -0.00156 -0.00505 -0.00534 0.00260 90 3PZ 0.00107 0.00778 -0.00614 0.00614 0.00086 91 13 C 1S 0.00000 0.02418 0.02418 -0.02418 0.00000 92 2S 0.00000 -0.05128 -0.05128 0.05128 0.00000 93 2PX 0.13725 -0.12751 -0.12751 0.08591 0.00000 94 2PY 0.05898 0.12751 0.08591 -0.12751 -0.17776 95 2PZ 0.07826 0.08591 0.12751 -0.12751 0.17776 96 3S 0.00000 -0.35224 -0.35224 0.35224 0.00000 97 3PX 0.50642 -0.51383 -0.51383 0.03984 0.00000 98 3PY 0.21764 0.51383 0.03984 -0.51383 -0.51876 99 3PZ 0.28877 0.03984 0.51383 -0.51383 0.51876 100 4XX -0.00643 -0.00013 -0.00013 -0.01426 0.00000 101 4YY 0.00276 -0.00013 0.01426 0.00013 0.00110 102 4ZZ 0.00367 0.01426 -0.00013 0.00013 -0.00110 103 4XY 0.01408 -0.00142 0.01138 -0.01138 0.00672 104 4XZ 0.01062 0.01138 -0.00142 -0.01138 -0.00672 105 4YZ 0.02470 -0.01138 -0.01138 -0.00142 0.00000 106 14 H 1S -0.05003 0.00579 0.07202 -0.00579 0.05278 107 2S -0.36499 0.21424 0.77741 -0.21424 0.83735 108 3PX 0.00202 -0.00534 -0.00156 -0.00505 0.00400 109 3PY 0.00080 0.00614 0.00778 -0.00614 0.00086 110 3PZ 0.00608 -0.00505 0.00156 -0.00534 -0.00260 111 15 H 1S -0.06638 0.07202 0.00579 -0.00579 -0.05278 112 2S -0.48427 0.77741 0.21424 -0.21424 -0.83735 113 3PX 0.00100 -0.00156 -0.00534 -0.00505 -0.00400 114 3PY 0.00638 0.00156 -0.00505 -0.00534 0.00260 115 3PZ 0.00107 0.00778 0.00614 -0.00614 -0.00086 116 16 H 1S 0.11640 0.00579 0.00579 -0.07202 0.00000 117 2S 0.84926 0.21424 0.21424 -0.77741 0.00000 118 3PX 0.00187 -0.00614 -0.00614 0.00778 0.00000 119 3PY -0.00508 0.00534 -0.00505 -0.00156 -0.00636 120 3PZ -0.00436 -0.00505 0.00534 -0.00156 0.00636 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 0.29565 0.00000 124 2PY 0.00000 0.00000 0.29565 0.00000 0.00000 125 2PZ 0.00000 0.29565 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 0.93127 0.00000 128 3PY 0.00000 0.00000 0.93127 0.00000 0.00000 129 3PZ 0.00000 0.93127 0.00000 0.00000 0.00000 130 4XX 0.04559 0.00000 0.00000 0.00000 0.00000 131 4YY -0.01959 0.00000 0.00000 0.00000 0.00000 132 4ZZ -0.02600 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00861 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.00861 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00861 0.00000 36 37 38 39 40 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03886 0.03886 0.29164 0.29164 0.29164 1 1 C 1S 0.00000 0.00000 0.00228 0.00228 0.00228 2 2S 0.00000 0.00000 0.15443 0.15443 0.15443 3 2PX -0.17776 -0.17776 -0.04932 -0.28446 -0.28446 4 2PY 0.00000 0.17776 -0.28446 -0.04932 -0.28446 5 2PZ 0.17776 0.00000 -0.28446 -0.28446 -0.04932 6 3S 0.00000 0.00000 -0.60064 -0.60064 -0.60064 7 3PX -0.51876 -0.51876 0.11445 0.51488 0.51488 8 3PY 0.00000 0.51876 0.51488 0.11445 0.51488 9 3PZ 0.51876 0.00000 0.51488 0.51488 0.11445 10 4XX -0.00110 -0.00110 0.02937 -0.00665 -0.00665 11 4YY 0.00000 0.00110 -0.00665 0.02937 -0.00665 12 4ZZ 0.00110 0.00000 -0.00665 -0.00665 0.02937 13 4XY 0.00672 0.00000 0.01827 0.01827 -0.04253 14 4XZ 0.00000 0.00672 0.01827 -0.04253 0.01827 15 4YZ -0.00672 -0.00672 -0.04253 0.01827 0.01827 16 2 H 1S 0.00000 0.05278 0.06766 -0.20769 0.06766 17 2S 0.00000 0.83735 0.05429 0.08700 0.05429 18 3PX -0.00636 0.00260 -0.00411 -0.00070 0.00787 19 3PY 0.00000 -0.00086 0.00134 -0.01600 0.00134 20 3PZ 0.00636 0.00400 0.00787 -0.00070 -0.00411 21 3 H 1S 0.05278 0.00000 0.06766 0.06766 -0.20769 22 2S 0.83735 0.00000 0.05429 0.05429 0.08700 23 3PX 0.00260 -0.00636 -0.00411 0.00787 -0.00070 24 3PY 0.00400 0.00636 0.00787 -0.00411 -0.00070 25 3PZ -0.00086 0.00000 0.00134 0.00134 -0.01600 26 4 H 1S -0.05278 -0.05278 -0.20769 0.06766 0.06766 27 2S -0.83735 -0.83735 0.08700 0.05429 0.05429 28 3PX 0.00086 0.00086 -0.01600 0.00134 0.00134 29 3PY -0.00400 -0.00260 -0.00070 -0.00411 0.00787 30 3PZ -0.00260 -0.00400 -0.00070 0.00787 -0.00411 31 5 C 1S 0.00000 0.00000 -0.00228 -0.00228 0.00228 32 2S 0.00000 0.00000 -0.15443 -0.15443 0.15443 33 2PX -0.17776 0.17776 -0.04932 -0.28446 0.28446 34 2PY 0.00000 -0.17776 -0.28446 -0.04932 0.28446 35 2PZ -0.17776 0.00000 0.28446 0.28446 -0.04932 36 3S 0.00000 0.00000 0.60064 0.60064 -0.60064 37 3PX -0.51876 0.51876 0.11445 0.51488 -0.51488 38 3PY 0.00000 -0.51876 0.51488 0.11445 -0.51488 39 3PZ -0.51876 0.00000 -0.51488 -0.51488 0.11445 40 4XX 0.00110 -0.00110 -0.02937 0.00665 -0.00665 41 4YY 0.00000 0.00110 0.00665 -0.02937 -0.00665 42 4ZZ -0.00110 0.00000 0.00665 0.00665 0.02937 43 4XY -0.00672 0.00000 -0.01827 -0.01827 -0.04253 44 4XZ 0.00000 -0.00672 0.01827 -0.04253 -0.01827 45 4YZ -0.00672 0.00672 -0.04253 0.01827 -0.01827 46 6 H 1S 0.00000 0.05278 -0.06766 0.20769 0.06766 47 2S 0.00000 0.83735 -0.05429 -0.08700 0.05429 48 3PX -0.00636 -0.00260 -0.00411 -0.00070 -0.00787 49 3PY 0.00000 0.00086 0.00134 -0.01600 -0.00134 50 3PZ -0.00636 0.00400 -0.00787 0.00070 -0.00411 51 7 H 1S -0.05278 0.00000 -0.06766 -0.06766 -0.20769 52 2S -0.83735 0.00000 -0.05429 -0.05429 0.08700 53 3PX 0.00260 0.00636 -0.00411 0.00787 0.00070 54 3PY 0.00400 -0.00636 0.00787 -0.00411 0.00070 55 3PZ 0.00086 0.00000 -0.00134 -0.00134 -0.01600 56 8 H 1S 0.05278 -0.05278 0.20769 -0.06766 0.06766 57 2S 0.83735 -0.83735 -0.08700 -0.05429 0.05429 58 3PX 0.00086 -0.00086 -0.01600 0.00134 -0.00134 59 3PY -0.00400 0.00260 -0.00070 -0.00411 -0.00787 60 3PZ 0.00260 -0.00400 0.00070 -0.00787 -0.00411 61 9 C 1S 0.00000 0.00000 -0.00228 0.00228 -0.00228 62 2S 0.00000 0.00000 -0.15443 0.15443 -0.15443 63 2PX 0.17776 -0.17776 -0.04932 0.28446 -0.28446 64 2PY 0.00000 -0.17776 0.28446 -0.04932 0.28446 65 2PZ -0.17776 0.00000 -0.28446 0.28446 -0.04932 66 3S 0.00000 0.00000 0.60064 -0.60064 0.60064 67 3PX 0.51876 -0.51876 0.11445 -0.51488 0.51488 68 3PY 0.00000 -0.51876 -0.51488 0.11445 -0.51488 69 3PZ -0.51876 0.00000 0.51488 -0.51488 0.11445 70 4XX -0.00110 0.00110 -0.02937 -0.00665 0.00665 71 4YY 0.00000 -0.00110 0.00665 0.02937 0.00665 72 4ZZ 0.00110 0.00000 0.00665 -0.00665 -0.02937 73 4XY -0.00672 0.00000 0.01827 -0.01827 -0.04253 74 4XZ 0.00000 -0.00672 -0.01827 -0.04253 -0.01827 75 4YZ 0.00672 -0.00672 -0.04253 -0.01827 0.01827 76 10 H 1S -0.05278 0.05278 0.20769 0.06766 -0.06766 77 2S -0.83735 0.83735 -0.08700 0.05429 -0.05429 78 3PX -0.00086 0.00086 -0.01600 -0.00134 0.00134 79 3PY -0.00400 0.00260 0.00070 -0.00411 -0.00787 80 3PZ 0.00260 -0.00400 -0.00070 -0.00787 -0.00411 81 11 H 1S 0.00000 -0.05278 -0.06766 -0.20769 -0.06766 82 2S 0.00000 -0.83735 -0.05429 0.08700 -0.05429 83 3PX 0.00636 0.00260 -0.00411 0.00070 0.00787 84 3PY 0.00000 0.00086 -0.00134 -0.01600 -0.00134 85 3PZ -0.00636 0.00400 0.00787 0.00070 -0.00411 86 12 H 1S 0.05278 0.00000 -0.06766 0.06766 0.20769 87 2S 0.83735 0.00000 -0.05429 0.05429 -0.08700 88 3PX -0.00260 -0.00636 -0.00411 -0.00787 -0.00070 89 3PY 0.00400 -0.00636 -0.00787 -0.00411 0.00070 90 3PZ 0.00086 0.00000 0.00134 -0.00134 -0.01600 91 13 C 1S 0.00000 0.00000 0.00228 -0.00228 -0.00228 92 2S 0.00000 0.00000 0.15443 -0.15443 -0.15443 93 2PX 0.17776 0.17776 -0.04932 0.28446 0.28446 94 2PY 0.00000 0.17776 0.28446 -0.04932 -0.28446 95 2PZ 0.17776 0.00000 0.28446 -0.28446 -0.04932 96 3S 0.00000 0.00000 -0.60064 0.60064 0.60064 97 3PX 0.51876 0.51876 0.11445 -0.51488 -0.51488 98 3PY 0.00000 0.51876 -0.51488 0.11445 0.51488 99 3PZ 0.51876 0.00000 -0.51488 0.51488 0.11445 100 4XX 0.00110 0.00110 0.02937 0.00665 0.00665 101 4YY 0.00000 -0.00110 -0.00665 -0.02937 0.00665 102 4ZZ -0.00110 0.00000 -0.00665 0.00665 -0.02937 103 4XY 0.00672 0.00000 -0.01827 0.01827 -0.04253 104 4XZ 0.00000 0.00672 -0.01827 -0.04253 0.01827 105 4YZ 0.00672 0.00672 -0.04253 -0.01827 -0.01827 106 14 H 1S 0.00000 -0.05278 0.06766 0.20769 -0.06766 107 2S 0.00000 -0.83735 0.05429 -0.08700 -0.05429 108 3PX 0.00636 -0.00260 -0.00411 0.00070 -0.00787 109 3PY 0.00000 -0.00086 -0.00134 -0.01600 0.00134 110 3PZ 0.00636 0.00400 -0.00787 -0.00070 -0.00411 111 15 H 1S -0.05278 0.00000 0.06766 -0.06766 0.20769 112 2S -0.83735 0.00000 0.05429 -0.05429 -0.08700 113 3PX -0.00260 0.00636 -0.00411 -0.00787 0.00070 114 3PY 0.00400 0.00636 -0.00787 -0.00411 -0.00070 115 3PZ -0.00086 0.00000 -0.00134 0.00134 -0.01600 116 16 H 1S 0.05278 0.05278 -0.20769 -0.06766 -0.06766 117 2S 0.83735 0.83735 0.08700 -0.05429 -0.05429 118 3PX -0.00086 -0.00086 -0.01600 -0.00134 -0.00134 119 3PY -0.00400 -0.00260 0.00070 -0.00411 0.00787 120 3PZ -0.00260 -0.00400 0.00070 0.00787 -0.00411 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 -0.17096 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.17096 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17096 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.83760 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.83760 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.83760 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 0.12498 134 4XZ 0.00000 0.00000 0.00000 0.12498 0.00000 135 4YZ 0.00000 0.00000 0.12498 0.00000 0.00000 41 42 43 44 45 (E)--V (E)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.29680 0.29680 0.37125 0.44842 0.44842 1 1 C 1S 0.00000 0.00000 -0.02623 -0.01496 -0.01496 2 2S 0.00000 0.00000 0.15336 0.02055 0.02055 3 2PX -0.28518 0.11035 -0.28638 0.00832 0.00832 4 2PY 0.04702 -0.30215 -0.28638 0.00832 -0.39660 5 2PZ 0.23816 0.19180 -0.28638 -0.39660 0.00832 6 3S 0.00000 0.00000 -0.27189 0.43429 0.43429 7 3PX 0.39388 -0.15241 0.42126 -0.02920 -0.02920 8 3PY -0.06495 0.41731 0.42126 -0.02920 1.09828 9 3PZ -0.32893 -0.26490 0.42126 1.09828 -0.02920 10 4XX 0.01526 -0.00591 -0.00838 -0.01663 -0.01663 11 4YY -0.00252 0.01617 -0.00838 -0.01663 0.03263 12 4ZZ -0.01275 -0.01026 -0.00838 0.03263 -0.01663 13 4XY -0.03377 -0.02719 -0.01161 0.02626 0.01887 14 4XZ -0.00667 0.04284 -0.01161 0.01887 0.02626 15 4YZ 0.04043 -0.01565 -0.01161 0.01887 0.01887 16 2 H 1S -0.03491 0.22429 -0.06149 -0.19985 -0.07877 17 2S 0.01352 -0.08686 0.01072 -0.40182 0.22766 18 3PX 0.01700 -0.00840 -0.00017 -0.00276 -0.01990 19 3PY -0.00106 0.00680 -0.00193 0.00213 0.01584 20 3PZ -0.01364 -0.01317 -0.00017 0.01762 -0.01990 21 3 H 1S -0.17678 -0.14237 -0.06149 -0.07877 -0.19985 22 2S 0.06847 0.05514 0.01072 0.22766 -0.40182 23 3PX 0.01823 -0.00523 -0.00017 -0.01990 -0.00276 24 3PY -0.00122 0.01892 -0.00017 -0.01990 0.01762 25 3PZ -0.00536 -0.00432 -0.00193 0.01584 0.00213 26 4 H 1S 0.21169 -0.08191 -0.06149 -0.19985 -0.19985 27 2S -0.08198 0.03172 0.01072 -0.40182 -0.40182 28 3PX 0.00642 -0.00248 -0.00193 0.00213 0.00213 29 3PY -0.00459 0.01840 -0.00017 -0.00276 0.01762 30 3PZ -0.01578 -0.01052 -0.00017 0.01762 -0.00276 31 5 C 1S 0.00000 0.00000 -0.02623 -0.01496 0.01496 32 2S 0.00000 0.00000 0.15336 0.02055 -0.02055 33 2PX 0.28518 -0.11035 0.28638 -0.00832 0.00832 34 2PY -0.04702 0.30215 0.28638 -0.00832 -0.39660 35 2PZ 0.23816 0.19180 -0.28638 -0.39660 -0.00832 36 3S 0.00000 0.00000 -0.27189 0.43429 -0.43429 37 3PX -0.39388 0.15241 -0.42126 0.02920 -0.02920 38 3PY 0.06495 -0.41731 -0.42126 0.02920 1.09828 39 3PZ -0.32893 -0.26490 0.42126 1.09828 0.02920 40 4XX 0.01526 -0.00591 -0.00838 -0.01663 0.01663 41 4YY -0.00252 0.01617 -0.00838 -0.01663 -0.03263 42 4ZZ -0.01275 -0.01026 -0.00838 0.03263 0.01663 43 4XY -0.03377 -0.02719 -0.01161 0.02626 -0.01887 44 4XZ 0.00667 -0.04284 0.01161 -0.01887 0.02626 45 4YZ -0.04043 0.01565 0.01161 -0.01887 0.01887 46 6 H 1S -0.03491 0.22429 -0.06149 -0.19985 0.07877 47 2S 0.01352 -0.08686 0.01072 -0.40182 -0.22766 48 3PX -0.01700 0.00840 0.00017 0.00276 -0.01990 49 3PY 0.00106 -0.00680 0.00193 -0.00213 0.01584 50 3PZ -0.01364 -0.01317 -0.00017 0.01762 0.01990 51 7 H 1S -0.17678 -0.14237 -0.06149 -0.07877 0.19985 52 2S 0.06847 0.05514 0.01072 0.22766 0.40182 53 3PX -0.01823 0.00523 0.00017 0.01990 -0.00276 54 3PY 0.00122 -0.01892 0.00017 0.01990 0.01762 55 3PZ -0.00536 -0.00432 -0.00193 0.01584 -0.00213 56 8 H 1S 0.21169 -0.08191 -0.06149 -0.19985 0.19985 57 2S -0.08198 0.03172 0.01072 -0.40182 0.40182 58 3PX -0.00642 0.00248 0.00193 -0.00213 0.00213 59 3PY 0.00459 -0.01840 0.00017 0.00276 0.01762 60 3PZ -0.01578 -0.01052 -0.00017 0.01762 0.00276 61 9 C 1S 0.00000 0.00000 -0.02623 0.01496 -0.01496 62 2S 0.00000 0.00000 0.15336 -0.02055 0.02055 63 2PX 0.28518 -0.11035 0.28638 0.00832 -0.00832 64 2PY 0.04702 -0.30215 -0.28638 -0.00832 -0.39660 65 2PZ -0.23816 -0.19180 0.28638 -0.39660 -0.00832 66 3S 0.00000 0.00000 -0.27189 -0.43429 0.43429 67 3PX -0.39388 0.15241 -0.42126 -0.02920 0.02920 68 3PY -0.06495 0.41731 0.42126 0.02920 1.09828 69 3PZ 0.32893 0.26490 -0.42126 1.09828 0.02920 70 4XX 0.01526 -0.00591 -0.00838 0.01663 -0.01663 71 4YY -0.00252 0.01617 -0.00838 0.01663 0.03263 72 4ZZ -0.01275 -0.01026 -0.00838 -0.03263 -0.01663 73 4XY 0.03377 0.02719 0.01161 0.02626 -0.01887 74 4XZ -0.00667 0.04284 -0.01161 -0.01887 0.02626 75 4YZ -0.04043 0.01565 0.01161 0.01887 -0.01887 76 10 H 1S 0.21169 -0.08191 -0.06149 0.19985 -0.19985 77 2S -0.08198 0.03172 0.01072 0.40182 -0.40182 78 3PX -0.00642 0.00248 0.00193 0.00213 -0.00213 79 3PY -0.00459 0.01840 -0.00017 0.00276 0.01762 80 3PZ 0.01578 0.01052 0.00017 0.01762 0.00276 81 11 H 1S -0.03491 0.22429 -0.06149 0.19985 -0.07877 82 2S 0.01352 -0.08686 0.01072 0.40182 0.22766 83 3PX -0.01700 0.00840 0.00017 -0.00276 0.01990 84 3PY -0.00106 0.00680 -0.00193 -0.00213 0.01584 85 3PZ 0.01364 0.01317 0.00017 0.01762 0.01990 86 12 H 1S -0.17678 -0.14237 -0.06149 0.07877 -0.19985 87 2S 0.06847 0.05514 0.01072 -0.22766 -0.40182 88 3PX -0.01823 0.00523 0.00017 -0.01990 0.00276 89 3PY -0.00122 0.01892 -0.00017 0.01990 0.01762 90 3PZ 0.00536 0.00432 0.00193 0.01584 -0.00213 91 13 C 1S 0.00000 0.00000 -0.02623 0.01496 0.01496 92 2S 0.00000 0.00000 0.15336 -0.02055 -0.02055 93 2PX -0.28518 0.11035 -0.28638 -0.00832 -0.00832 94 2PY -0.04702 0.30215 0.28638 0.00832 -0.39660 95 2PZ -0.23816 -0.19180 0.28638 -0.39660 0.00832 96 3S 0.00000 0.00000 -0.27189 -0.43429 -0.43429 97 3PX 0.39388 -0.15241 0.42126 0.02920 0.02920 98 3PY 0.06495 -0.41731 -0.42126 -0.02920 1.09828 99 3PZ 0.32893 0.26490 -0.42126 1.09828 -0.02920 100 4XX 0.01526 -0.00591 -0.00838 0.01663 0.01663 101 4YY -0.00252 0.01617 -0.00838 0.01663 -0.03263 102 4ZZ -0.01275 -0.01026 -0.00838 -0.03263 0.01663 103 4XY 0.03377 0.02719 0.01161 0.02626 0.01887 104 4XZ 0.00667 -0.04284 0.01161 0.01887 0.02626 105 4YZ 0.04043 -0.01565 -0.01161 -0.01887 -0.01887 106 14 H 1S -0.03491 0.22429 -0.06149 0.19985 0.07877 107 2S 0.01352 -0.08686 0.01072 0.40182 -0.22766 108 3PX 0.01700 -0.00840 -0.00017 0.00276 0.01990 109 3PY 0.00106 -0.00680 0.00193 0.00213 0.01584 110 3PZ 0.01364 0.01317 0.00017 0.01762 -0.01990 111 15 H 1S -0.17678 -0.14237 -0.06149 0.07877 0.19985 112 2S 0.06847 0.05514 0.01072 -0.22766 0.40182 113 3PX 0.01823 -0.00523 -0.00017 0.01990 0.00276 114 3PY 0.00122 -0.01892 0.00017 -0.01990 0.01762 115 3PZ 0.00536 0.00432 0.00193 0.01584 0.00213 116 16 H 1S 0.21169 -0.08191 -0.06149 0.19985 0.19985 117 2S -0.08198 0.03172 0.01072 0.40182 0.40182 118 3PX 0.00642 -0.00248 -0.00193 -0.00213 -0.00213 119 3PY 0.00459 -0.01840 0.00017 -0.00276 0.01762 120 3PZ 0.01578 0.01052 0.00017 0.01762 -0.00276 121 17 N 1S 0.00000 0.00000 0.03671 0.00000 0.00000 122 2S 0.00000 0.00000 -0.56929 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 -0.03150 125 2PZ 0.00000 0.00000 0.00000 -0.03150 0.00000 126 3S 0.00000 0.00000 2.11978 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 -0.51154 129 3PZ 0.00000 0.00000 0.00000 -0.51154 0.00000 130 4XX 0.00277 -0.00107 -0.04319 0.00000 0.00000 131 4YY -0.00046 0.00294 -0.04319 0.00000 0.00000 132 4ZZ -0.00231 -0.00186 -0.04319 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.09441 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.09441 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- 0.44842 0.54823 0.54823 0.54823 0.62480 1 1 C 1S -0.01496 -0.02218 -0.02218 -0.02218 0.00000 2 2S 0.02055 0.06820 0.06820 0.06820 0.00000 3 2PX -0.39660 -0.08285 -0.08285 0.10548 0.00000 4 2PY 0.00832 -0.08285 0.10548 -0.08285 -0.37308 5 2PZ 0.00832 0.10548 -0.08285 -0.08285 0.37308 6 3S 0.43429 -0.49829 -0.49829 -0.49829 0.00000 7 3PX 1.09828 0.47599 0.47599 -0.13223 0.00000 8 3PY -0.02920 0.47599 -0.13223 0.47599 1.18601 9 3PZ -0.02920 -0.13223 0.47599 0.47599 -1.18601 10 4XX 0.03263 -0.00032 -0.00032 -0.06498 0.00000 11 4YY -0.01663 -0.00032 -0.06498 -0.00032 0.06123 12 4ZZ -0.01663 -0.06498 -0.00032 -0.00032 -0.06123 13 4XY 0.01887 0.02265 -0.05261 -0.05261 0.02476 14 4XZ 0.01887 -0.05261 0.02265 -0.05261 -0.02476 15 4YZ 0.02626 -0.05261 -0.05261 0.02265 0.00000 16 2 H 1S -0.19985 -0.18509 0.17315 -0.18509 0.01637 17 2S -0.40182 0.21429 -0.46862 0.21429 0.87281 18 3PX 0.01762 -0.02404 0.02566 -0.03006 -0.02293 19 3PY 0.00213 -0.01092 0.02098 -0.01092 0.00989 20 3PZ -0.00276 -0.03006 0.02566 -0.02404 -0.04504 21 3 H 1S -0.19985 0.17315 -0.18509 -0.18509 -0.01637 22 2S -0.40182 -0.46862 0.21429 0.21429 -0.87281 23 3PX 0.01762 0.02566 -0.02404 -0.03006 0.02293 24 3PY -0.00276 0.02566 -0.03006 -0.02404 0.04504 25 3PZ 0.00213 0.02098 -0.01092 -0.01092 -0.00989 26 4 H 1S -0.07877 -0.18509 -0.18509 0.17315 0.00000 27 2S 0.22766 0.21429 0.21429 -0.46862 0.00000 28 3PX 0.01584 -0.01092 -0.01092 0.02098 0.00000 29 3PY -0.01990 -0.02404 -0.03006 0.02566 0.02108 30 3PZ -0.01990 -0.03006 -0.02404 0.02566 -0.02108 31 5 C 1S 0.01496 -0.02218 0.02218 0.02218 0.00000 32 2S -0.02055 0.06820 -0.06820 -0.06820 0.00000 33 2PX -0.39660 0.08285 -0.08285 0.10548 0.00000 34 2PY 0.00832 0.08285 0.10548 -0.08285 -0.37308 35 2PZ -0.00832 0.10548 0.08285 0.08285 -0.37308 36 3S -0.43429 -0.49829 0.49829 0.49829 0.00000 37 3PX 1.09828 -0.47599 0.47599 -0.13223 0.00000 38 3PY -0.02920 -0.47599 -0.13223 0.47599 1.18601 39 3PZ 0.02920 -0.13223 -0.47599 -0.47599 1.18601 40 4XX -0.03263 -0.00032 0.00032 0.06498 0.00000 41 4YY 0.01663 -0.00032 0.06498 0.00032 -0.06123 42 4ZZ 0.01663 -0.06498 0.00032 0.00032 0.06123 43 4XY -0.01887 0.02265 0.05261 0.05261 -0.02476 44 4XZ 0.01887 0.05261 0.02265 -0.05261 -0.02476 45 4YZ 0.02626 0.05261 -0.05261 0.02265 0.00000 46 6 H 1S 0.19985 -0.18509 -0.17315 0.18509 -0.01637 47 2S 0.40182 0.21429 0.46862 -0.21429 -0.87281 48 3PX 0.01762 0.02404 0.02566 -0.03006 -0.02293 49 3PY 0.00213 0.01092 0.02098 -0.01092 0.00989 50 3PZ 0.00276 -0.03006 -0.02566 0.02404 0.04504 51 7 H 1S 0.19985 0.17315 0.18509 0.18509 0.01637 52 2S 0.40182 -0.46862 -0.21429 -0.21429 0.87281 53 3PX 0.01762 -0.02566 -0.02404 -0.03006 0.02293 54 3PY -0.00276 -0.02566 -0.03006 -0.02404 0.04504 55 3PZ -0.00213 0.02098 0.01092 0.01092 0.00989 56 8 H 1S 0.07877 -0.18509 0.18509 -0.17315 0.00000 57 2S -0.22766 0.21429 -0.21429 0.46862 0.00000 58 3PX 0.01584 0.01092 -0.01092 0.02098 0.00000 59 3PY -0.01990 0.02404 -0.03006 0.02566 0.02108 60 3PZ 0.01990 -0.03006 0.02404 -0.02566 0.02108 61 9 C 1S 0.01496 0.02218 -0.02218 0.02218 0.00000 62 2S -0.02055 -0.06820 0.06820 -0.06820 0.00000 63 2PX -0.39660 -0.08285 0.08285 0.10548 0.00000 64 2PY -0.00832 0.08285 0.10548 0.08285 0.37308 65 2PZ 0.00832 0.10548 0.08285 -0.08285 0.37308 66 3S -0.43429 0.49829 -0.49829 0.49829 0.00000 67 3PX 1.09828 0.47599 -0.47599 -0.13223 0.00000 68 3PY 0.02920 -0.47599 -0.13223 -0.47599 -1.18601 69 3PZ -0.02920 -0.13223 -0.47599 0.47599 -1.18601 70 4XX -0.03263 0.00032 -0.00032 0.06498 0.00000 71 4YY 0.01663 0.00032 -0.06498 0.00032 -0.06123 72 4ZZ 0.01663 0.06498 -0.00032 0.00032 0.06123 73 4XY 0.01887 0.02265 0.05261 -0.05261 0.02476 74 4XZ -0.01887 0.05261 0.02265 0.05261 0.02476 75 4YZ 0.02626 -0.05261 0.05261 0.02265 0.00000 76 10 H 1S 0.07877 0.18509 -0.18509 -0.17315 0.00000 77 2S -0.22766 -0.21429 0.21429 0.46862 0.00000 78 3PX 0.01584 -0.01092 0.01092 0.02098 0.00000 79 3PY 0.01990 0.02404 -0.03006 -0.02566 -0.02108 80 3PZ -0.01990 -0.03006 0.02404 0.02566 -0.02108 81 11 H 1S 0.19985 0.18509 0.17315 0.18509 -0.01637 82 2S 0.40182 -0.21429 -0.46862 -0.21429 -0.87281 83 3PX 0.01762 -0.02404 -0.02566 -0.03006 -0.02293 84 3PY -0.00213 0.01092 0.02098 0.01092 -0.00989 85 3PZ -0.00276 -0.03006 -0.02566 -0.02404 -0.04504 86 12 H 1S 0.19985 -0.17315 -0.18509 0.18509 0.01637 87 2S 0.40182 0.46862 0.21429 -0.21429 0.87281 88 3PX 0.01762 0.02566 0.02404 -0.03006 0.02293 89 3PY 0.00276 -0.02566 -0.03006 0.02404 -0.04504 90 3PZ 0.00213 0.02098 0.01092 -0.01092 -0.00989 91 13 C 1S -0.01496 0.02218 0.02218 -0.02218 0.00000 92 2S 0.02055 -0.06820 -0.06820 0.06820 0.00000 93 2PX -0.39660 0.08285 0.08285 0.10548 0.00000 94 2PY -0.00832 -0.08285 0.10548 0.08285 0.37308 95 2PZ -0.00832 0.10548 -0.08285 0.08285 -0.37308 96 3S 0.43429 0.49829 0.49829 -0.49829 0.00000 97 3PX 1.09828 -0.47599 -0.47599 -0.13223 0.00000 98 3PY 0.02920 0.47599 -0.13223 -0.47599 -1.18601 99 3PZ 0.02920 -0.13223 0.47599 -0.47599 1.18601 100 4XX 0.03263 0.00032 0.00032 -0.06498 0.00000 101 4YY -0.01663 0.00032 0.06498 -0.00032 0.06123 102 4ZZ -0.01663 0.06498 0.00032 -0.00032 -0.06123 103 4XY -0.01887 0.02265 -0.05261 0.05261 -0.02476 104 4XZ -0.01887 -0.05261 0.02265 0.05261 0.02476 105 4YZ 0.02626 0.05261 0.05261 0.02265 0.00000 106 14 H 1S -0.19985 0.18509 -0.17315 -0.18509 0.01637 107 2S -0.40182 -0.21429 0.46862 0.21429 0.87281 108 3PX 0.01762 0.02404 -0.02566 -0.03006 -0.02293 109 3PY -0.00213 -0.01092 0.02098 0.01092 -0.00989 110 3PZ 0.00276 -0.03006 0.02566 0.02404 0.04504 111 15 H 1S -0.19985 -0.17315 0.18509 -0.18509 -0.01637 112 2S -0.40182 0.46862 -0.21429 0.21429 -0.87281 113 3PX 0.01762 -0.02566 0.02404 -0.03006 0.02293 114 3PY 0.00276 0.02566 -0.03006 0.02404 -0.04504 115 3PZ -0.00213 0.02098 -0.01092 0.01092 0.00989 116 16 H 1S -0.07877 0.18509 0.18509 0.17315 0.00000 117 2S 0.22766 -0.21429 -0.21429 -0.46862 0.00000 118 3PX 0.01584 0.01092 0.01092 0.02098 0.00000 119 3PY 0.01990 -0.02404 -0.03006 -0.02566 -0.02108 120 3PZ 0.01990 -0.03006 -0.02404 -0.02566 0.02108 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 -0.03150 0.00000 0.00000 -0.78295 0.00000 124 2PY 0.00000 0.00000 -0.78295 0.00000 0.00000 125 2PZ 0.00000 -0.78295 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51154 0.00000 0.00000 1.89516 0.00000 128 3PY 0.00000 0.00000 1.89516 0.00000 0.00000 129 3PZ 0.00000 1.89516 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 -0.05196 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.05196 0.00000 0.00000 135 4YZ 0.09441 0.00000 0.00000 -0.05196 0.00000 51 52 53 54 55 (T1)--V (T1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.62480 0.62480 0.67851 0.67851 0.67851 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 -0.37308 -0.37308 0.00000 0.08120 0.08120 4 2PY 0.00000 0.37308 -0.08120 -0.08120 0.00000 5 2PZ 0.37308 0.00000 0.08120 0.00000 -0.08120 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.18601 1.18601 0.00000 -0.02702 -0.02702 8 3PY 0.00000 -1.18601 0.02702 0.02702 0.00000 9 3PZ -1.18601 0.00000 -0.02702 0.00000 0.02702 10 4XX 0.06123 0.06123 0.00000 0.03848 0.03848 11 4YY 0.00000 -0.06123 -0.03848 -0.03848 0.00000 12 4ZZ -0.06123 0.00000 0.03848 0.00000 -0.03848 13 4XY 0.02476 0.00000 0.10077 0.00000 -0.10077 14 4XZ 0.00000 0.02476 -0.10077 -0.10077 0.00000 15 4YZ -0.02476 -0.02476 0.00000 0.10077 0.10077 16 2 H 1S 0.00000 -0.01637 -0.39898 -0.39898 0.00000 17 2S 0.00000 -0.87281 0.54700 0.54700 0.00000 18 3PX 0.02108 0.04504 -0.03631 0.01520 0.03383 19 3PY 0.00000 -0.00989 0.01752 0.01752 0.00000 20 3PZ -0.02108 0.02293 0.01520 -0.03631 -0.03383 21 3 H 1S -0.01637 0.00000 0.39898 0.00000 -0.39898 22 2S -0.87281 0.00000 -0.54700 0.00000 0.54700 23 3PX 0.04504 0.02108 0.03631 0.03383 0.01520 24 3PY 0.02293 -0.02108 -0.01520 -0.03383 -0.03631 25 3PZ -0.00989 0.00000 -0.01752 0.00000 0.01752 26 4 H 1S 0.01637 0.01637 0.00000 0.39898 0.39898 27 2S 0.87281 0.87281 0.00000 -0.54700 -0.54700 28 3PX 0.00989 0.00989 0.00000 -0.01752 -0.01752 29 3PY -0.02293 -0.04504 -0.03383 -0.01520 0.03631 30 3PZ -0.04504 -0.02293 0.03383 0.03631 -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 -0.37308 0.37308 0.00000 -0.08120 0.08120 34 2PY 0.00000 -0.37308 -0.08120 0.08120 0.00000 35 2PZ -0.37308 0.00000 -0.08120 0.00000 0.08120 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 1.18601 -1.18601 0.00000 0.02702 -0.02702 38 3PY 0.00000 1.18601 0.02702 -0.02702 0.00000 39 3PZ 1.18601 0.00000 0.02702 0.00000 -0.02702 40 4XX -0.06123 0.06123 0.00000 0.03848 -0.03848 41 4YY 0.00000 -0.06123 0.03848 -0.03848 0.00000 42 4ZZ 0.06123 0.00000 -0.03848 0.00000 0.03848 43 4XY -0.02476 0.00000 -0.10077 0.00000 0.10077 44 4XZ 0.00000 -0.02476 -0.10077 0.10077 0.00000 45 4YZ -0.02476 0.02476 0.00000 -0.10077 0.10077 46 6 H 1S 0.00000 -0.01637 0.39898 -0.39898 0.00000 47 2S 0.00000 -0.87281 -0.54700 0.54700 0.00000 48 3PX 0.02108 -0.04504 -0.03631 -0.01520 0.03383 49 3PY 0.00000 0.00989 0.01752 -0.01752 0.00000 50 3PZ 0.02108 0.02293 -0.01520 -0.03631 0.03383 51 7 H 1S 0.01637 0.00000 -0.39898 0.00000 0.39898 52 2S 0.87281 0.00000 0.54700 0.00000 -0.54700 53 3PX 0.04504 -0.02108 0.03631 -0.03383 0.01520 54 3PY 0.02293 0.02108 -0.01520 0.03383 -0.03631 55 3PZ 0.00989 0.00000 0.01752 0.00000 -0.01752 56 8 H 1S -0.01637 0.01637 0.00000 0.39898 -0.39898 57 2S -0.87281 0.87281 0.00000 -0.54700 0.54700 58 3PX 0.00989 -0.00989 0.00000 0.01752 -0.01752 59 3PY -0.02293 0.04504 -0.03383 0.01520 0.03631 60 3PZ 0.04504 -0.02293 -0.03383 0.03631 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 0.37308 -0.37308 0.00000 0.08120 -0.08120 64 2PY 0.00000 -0.37308 0.08120 0.08120 0.00000 65 2PZ -0.37308 0.00000 0.08120 0.00000 0.08120 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -1.18601 1.18601 0.00000 -0.02702 0.02702 68 3PY 0.00000 1.18601 -0.02702 -0.02702 0.00000 69 3PZ 1.18601 0.00000 -0.02702 0.00000 -0.02702 70 4XX 0.06123 -0.06123 0.00000 -0.03848 0.03848 71 4YY 0.00000 0.06123 0.03848 0.03848 0.00000 72 4ZZ -0.06123 0.00000 -0.03848 0.00000 -0.03848 73 4XY -0.02476 0.00000 0.10077 0.00000 0.10077 74 4XZ 0.00000 -0.02476 0.10077 0.10077 0.00000 75 4YZ 0.02476 -0.02476 0.00000 0.10077 -0.10077 76 10 H 1S 0.01637 -0.01637 0.00000 -0.39898 0.39898 77 2S 0.87281 -0.87281 0.00000 0.54700 -0.54700 78 3PX -0.00989 0.00989 0.00000 -0.01752 0.01752 79 3PY -0.02293 0.04504 0.03383 0.01520 0.03631 80 3PZ 0.04504 -0.02293 0.03383 0.03631 0.01520 81 11 H 1S 0.00000 0.01637 0.39898 0.39898 0.00000 82 2S 0.00000 0.87281 -0.54700 -0.54700 0.00000 83 3PX -0.02108 0.04504 -0.03631 0.01520 -0.03383 84 3PY 0.00000 0.00989 -0.01752 -0.01752 0.00000 85 3PZ 0.02108 0.02293 0.01520 -0.03631 0.03383 86 12 H 1S -0.01637 0.00000 -0.39898 0.00000 -0.39898 87 2S -0.87281 0.00000 0.54700 0.00000 0.54700 88 3PX -0.04504 0.02108 0.03631 0.03383 -0.01520 89 3PY 0.02293 0.02108 0.01520 0.03383 -0.03631 90 3PZ 0.00989 0.00000 -0.01752 0.00000 -0.01752 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 0.37308 0.37308 0.00000 -0.08120 -0.08120 94 2PY 0.00000 0.37308 0.08120 -0.08120 0.00000 95 2PZ 0.37308 0.00000 -0.08120 0.00000 -0.08120 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -1.18601 -1.18601 0.00000 0.02702 0.02702 98 3PY 0.00000 -1.18601 -0.02702 0.02702 0.00000 99 3PZ -1.18601 0.00000 0.02702 0.00000 0.02702 100 4XX -0.06123 -0.06123 0.00000 -0.03848 -0.03848 101 4YY 0.00000 0.06123 -0.03848 0.03848 0.00000 102 4ZZ 0.06123 0.00000 0.03848 0.00000 0.03848 103 4XY 0.02476 0.00000 -0.10077 0.00000 -0.10077 104 4XZ 0.00000 0.02476 0.10077 -0.10077 0.00000 105 4YZ 0.02476 0.02476 0.00000 -0.10077 -0.10077 106 14 H 1S 0.00000 0.01637 -0.39898 0.39898 0.00000 107 2S 0.00000 0.87281 0.54700 -0.54700 0.00000 108 3PX -0.02108 -0.04504 -0.03631 -0.01520 -0.03383 109 3PY 0.00000 -0.00989 -0.01752 0.01752 0.00000 110 3PZ -0.02108 0.02293 -0.01520 -0.03631 -0.03383 111 15 H 1S 0.01637 0.00000 0.39898 0.00000 0.39898 112 2S 0.87281 0.00000 -0.54700 0.00000 -0.54700 113 3PX -0.04504 -0.02108 0.03631 -0.03383 -0.01520 114 3PY 0.02293 -0.02108 0.01520 -0.03383 -0.03631 115 3PZ -0.00989 0.00000 0.01752 0.00000 0.01752 116 16 H 1S -0.01637 -0.01637 0.00000 -0.39898 -0.39898 117 2S -0.87281 -0.87281 0.00000 0.54700 0.54700 118 3PX -0.00989 -0.00989 0.00000 0.01752 0.01752 119 3PY -0.02293 -0.04504 0.03383 -0.01520 0.03631 120 3PZ -0.04504 -0.02293 -0.03383 0.03631 -0.01520 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 -- 0.67960 0.73000 0.73118 0.73118 0.73118 1 1 C 1S 0.04459 -0.01430 0.01335 0.01335 0.01335 2 2S -0.04825 -1.00176 -0.13598 -0.13598 -0.13598 3 2PX -0.11424 -0.04480 -0.26712 0.14735 0.14735 4 2PY -0.11424 -0.04480 0.14735 -0.26712 0.14735 5 2PZ -0.11424 -0.04480 0.14735 0.14735 -0.26712 6 3S -0.07710 2.36591 -0.24451 -0.24451 -0.24451 7 3PX 0.02945 0.12392 0.46523 0.09541 0.09541 8 3PY 0.02945 0.12392 0.09541 0.46523 0.09541 9 3PZ 0.02945 0.12392 0.09541 0.09541 0.46523 10 4XX 0.02690 -0.03290 -0.09628 0.04126 0.04126 11 4YY 0.02690 -0.03290 0.04126 -0.09628 0.04126 12 4ZZ 0.02690 -0.03290 0.04126 0.04126 -0.09628 13 4XY -0.02735 -0.00941 -0.00307 -0.00307 -0.12114 14 4XZ -0.02735 -0.00941 -0.00307 -0.12114 -0.00307 15 4YZ -0.02735 -0.00941 -0.12114 -0.00307 -0.00307 16 2 H 1S 0.35332 -0.02510 0.23172 -0.18499 0.23172 17 2S -0.15371 -0.56321 -0.39194 0.36376 -0.39194 18 3PX 0.01913 0.01250 -0.03020 -0.00809 0.02979 19 3PY -0.02345 -0.01480 -0.04261 0.03015 -0.04261 20 3PZ 0.01913 0.01250 0.02979 -0.00809 -0.03020 21 3 H 1S 0.35332 -0.02510 0.23172 0.23172 -0.18499 22 2S -0.15371 -0.56321 -0.39194 -0.39194 0.36376 23 3PX 0.01913 0.01250 -0.03020 0.02979 -0.00809 24 3PY 0.01913 0.01250 0.02979 -0.03020 -0.00809 25 3PZ -0.02345 -0.01480 -0.04261 -0.04261 0.03015 26 4 H 1S 0.35332 -0.02510 -0.18499 0.23172 0.23172 27 2S -0.15371 -0.56321 0.36376 -0.39194 -0.39194 28 3PX -0.02345 -0.01480 0.03015 -0.04261 -0.04261 29 3PY 0.01913 0.01250 -0.00809 -0.03020 0.02979 30 3PZ 0.01913 0.01250 -0.00809 0.02979 -0.03020 31 5 C 1S 0.04459 -0.01430 -0.01335 -0.01335 0.01335 32 2S -0.04825 -1.00176 0.13598 0.13598 -0.13598 33 2PX 0.11424 0.04480 -0.26712 0.14735 -0.14735 34 2PY 0.11424 0.04480 0.14735 -0.26712 -0.14735 35 2PZ -0.11424 -0.04480 -0.14735 -0.14735 -0.26712 36 3S -0.07710 2.36591 0.24451 0.24451 -0.24451 37 3PX -0.02945 -0.12392 0.46523 0.09541 -0.09541 38 3PY -0.02945 -0.12392 0.09541 0.46523 -0.09541 39 3PZ 0.02945 0.12392 -0.09541 -0.09541 0.46523 40 4XX 0.02690 -0.03290 0.09628 -0.04126 0.04126 41 4YY 0.02690 -0.03290 -0.04126 0.09628 0.04126 42 4ZZ 0.02690 -0.03290 -0.04126 -0.04126 -0.09628 43 4XY -0.02735 -0.00941 0.00307 0.00307 -0.12114 44 4XZ 0.02735 0.00941 -0.00307 -0.12114 0.00307 45 4YZ 0.02735 0.00941 -0.12114 -0.00307 0.00307 46 6 H 1S 0.35332 -0.02510 -0.23172 0.18499 0.23172 47 2S -0.15371 -0.56321 0.39194 -0.36376 -0.39194 48 3PX -0.01913 -0.01250 -0.03020 -0.00809 -0.02979 49 3PY 0.02345 0.01480 -0.04261 0.03015 0.04261 50 3PZ 0.01913 0.01250 -0.02979 0.00809 -0.03020 51 7 H 1S 0.35332 -0.02510 -0.23172 -0.23172 -0.18499 52 2S -0.15371 -0.56321 0.39194 0.39194 0.36376 53 3PX -0.01913 -0.01250 -0.03020 0.02979 0.00809 54 3PY -0.01913 -0.01250 0.02979 -0.03020 0.00809 55 3PZ -0.02345 -0.01480 0.04261 0.04261 0.03015 56 8 H 1S 0.35332 -0.02510 0.18499 -0.23172 0.23172 57 2S -0.15371 -0.56321 -0.36376 0.39194 -0.39194 58 3PX 0.02345 0.01480 0.03015 -0.04261 0.04261 59 3PY -0.01913 -0.01250 -0.00809 -0.03020 -0.02979 60 3PZ 0.01913 0.01250 0.00809 -0.02979 -0.03020 61 9 C 1S 0.04459 -0.01430 -0.01335 0.01335 -0.01335 62 2S -0.04825 -1.00176 0.13598 -0.13598 0.13598 63 2PX 0.11424 0.04480 -0.26712 -0.14735 0.14735 64 2PY -0.11424 -0.04480 -0.14735 -0.26712 -0.14735 65 2PZ 0.11424 0.04480 0.14735 -0.14735 -0.26712 66 3S -0.07710 2.36591 0.24451 -0.24451 0.24451 67 3PX -0.02945 -0.12392 0.46523 -0.09541 0.09541 68 3PY 0.02945 0.12392 -0.09541 0.46523 -0.09541 69 3PZ -0.02945 -0.12392 0.09541 -0.09541 0.46523 70 4XX 0.02690 -0.03290 0.09628 0.04126 -0.04126 71 4YY 0.02690 -0.03290 -0.04126 -0.09628 -0.04126 72 4ZZ 0.02690 -0.03290 -0.04126 0.04126 0.09628 73 4XY 0.02735 0.00941 -0.00307 0.00307 -0.12114 74 4XZ -0.02735 -0.00941 0.00307 -0.12114 0.00307 75 4YZ 0.02735 0.00941 -0.12114 0.00307 -0.00307 76 10 H 1S 0.35332 -0.02510 0.18499 0.23172 -0.23172 77 2S -0.15371 -0.56321 -0.36376 -0.39194 0.39194 78 3PX 0.02345 0.01480 0.03015 0.04261 -0.04261 79 3PY 0.01913 0.01250 0.00809 -0.03020 -0.02979 80 3PZ -0.01913 -0.01250 -0.00809 -0.02979 -0.03020 81 11 H 1S 0.35332 -0.02510 -0.23172 -0.18499 -0.23172 82 2S -0.15371 -0.56321 0.39194 0.36376 0.39194 83 3PX -0.01913 -0.01250 -0.03020 0.00809 0.02979 84 3PY -0.02345 -0.01480 0.04261 0.03015 0.04261 85 3PZ -0.01913 -0.01250 0.02979 0.00809 -0.03020 86 12 H 1S 0.35332 -0.02510 -0.23172 0.23172 0.18499 87 2S -0.15371 -0.56321 0.39194 -0.39194 -0.36376 88 3PX -0.01913 -0.01250 -0.03020 -0.02979 -0.00809 89 3PY 0.01913 0.01250 -0.02979 -0.03020 0.00809 90 3PZ 0.02345 0.01480 -0.04261 0.04261 0.03015 91 13 C 1S 0.04459 -0.01430 0.01335 -0.01335 -0.01335 92 2S -0.04825 -1.00176 -0.13598 0.13598 0.13598 93 2PX -0.11424 -0.04480 -0.26712 -0.14735 -0.14735 94 2PY 0.11424 0.04480 -0.14735 -0.26712 0.14735 95 2PZ 0.11424 0.04480 -0.14735 0.14735 -0.26712 96 3S -0.07710 2.36591 -0.24451 0.24451 0.24451 97 3PX 0.02945 0.12392 0.46523 -0.09541 -0.09541 98 3PY -0.02945 -0.12392 -0.09541 0.46523 0.09541 99 3PZ -0.02945 -0.12392 -0.09541 0.09541 0.46523 100 4XX 0.02690 -0.03290 -0.09628 -0.04126 -0.04126 101 4YY 0.02690 -0.03290 0.04126 0.09628 -0.04126 102 4ZZ 0.02690 -0.03290 0.04126 -0.04126 0.09628 103 4XY 0.02735 0.00941 0.00307 -0.00307 -0.12114 104 4XZ 0.02735 0.00941 0.00307 -0.12114 -0.00307 105 4YZ -0.02735 -0.00941 -0.12114 0.00307 0.00307 106 14 H 1S 0.35332 -0.02510 0.23172 0.18499 -0.23172 107 2S -0.15371 -0.56321 -0.39194 -0.36376 0.39194 108 3PX 0.01913 0.01250 -0.03020 0.00809 -0.02979 109 3PY 0.02345 0.01480 0.04261 0.03015 -0.04261 110 3PZ -0.01913 -0.01250 -0.02979 -0.00809 -0.03020 111 15 H 1S 0.35332 -0.02510 0.23172 -0.23172 0.18499 112 2S -0.15371 -0.56321 -0.39194 0.39194 -0.36376 113 3PX 0.01913 0.01250 -0.03020 -0.02979 0.00809 114 3PY -0.01913 -0.01250 -0.02979 -0.03020 -0.00809 115 3PZ 0.02345 0.01480 0.04261 -0.04261 0.03015 116 16 H 1S 0.35332 -0.02510 -0.18499 -0.23172 -0.23172 117 2S -0.15371 -0.56321 0.36376 0.39194 0.39194 118 3PX -0.02345 -0.01480 0.03015 0.04261 0.04261 119 3PY -0.01913 -0.01250 0.00809 -0.03020 0.02979 120 3PZ -0.01913 -0.01250 0.00809 0.02979 -0.03020 121 17 N 1S -0.01339 0.01117 0.00000 0.00000 0.00000 122 2S 0.32560 -0.07945 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.45335 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.45335 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.45335 126 3S -0.16216 -1.04212 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 1.41630 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 1.41630 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 1.41630 130 4XX 0.04096 -0.02147 0.00000 0.00000 0.00000 131 4YY 0.04096 -0.02147 0.00000 0.00000 0.00000 132 4ZZ 0.04096 -0.02147 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 -0.09257 134 4XZ 0.00000 0.00000 0.00000 -0.09257 0.00000 135 4YZ 0.00000 0.00000 -0.09257 0.00000 0.00000 61 62 63 64 65 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.73827 0.73827 0.77914 0.77914 0.77914 1 1 C 1S 0.00000 0.00000 0.00997 0.00997 0.00997 2 2S 0.00000 0.00000 -0.65086 -0.65086 -0.65086 3 2PX 0.02240 -0.32084 -0.17737 -0.17737 -0.13213 4 2PY 0.26665 0.17981 -0.13213 -0.17737 -0.17737 5 2PZ -0.28905 0.14102 -0.17737 -0.13213 -0.17737 6 3S 0.00000 0.00000 1.80823 1.80823 1.80823 7 3PX -0.04533 0.64929 0.26365 0.26365 0.35715 8 3PY -0.53964 -0.36390 0.35715 0.26365 0.26365 9 3PZ 0.58497 -0.28539 0.26365 0.35715 0.26365 10 4XX -0.00068 0.00978 -0.01478 -0.01478 0.01600 11 4YY -0.00813 -0.00548 0.01600 -0.01478 -0.01478 12 4ZZ 0.00881 -0.00430 -0.01478 0.01600 -0.01478 13 4XY -0.09213 0.04495 -0.04384 0.01829 -0.04384 14 4XZ 0.08500 0.05732 0.01829 -0.04384 -0.04384 15 4YZ 0.00714 -0.10227 -0.04384 -0.04384 0.01829 16 2 H 1S 0.32257 0.21752 0.36989 0.14964 0.14964 17 2S -0.87952 -0.59310 -0.89272 -0.61522 -0.61522 18 3PX 0.02385 0.00333 0.01741 0.01157 0.02840 19 3PY -0.02901 -0.01956 -0.04317 -0.02053 -0.02053 20 3PZ 0.01203 0.02087 0.01741 0.02840 0.01157 21 3 H 1S -0.34967 0.17059 0.14964 0.36989 0.14964 22 2S 0.95340 -0.46514 -0.61522 -0.89272 -0.61522 23 3PX -0.02408 -0.00002 0.01157 0.01741 0.02840 24 3PY -0.01481 0.01899 0.02840 0.01741 0.01157 25 3PZ 0.03144 -0.01534 -0.02053 -0.04317 -0.02053 26 4 H 1S 0.02709 -0.38812 0.14964 0.14964 0.36989 27 2S -0.07388 1.05823 -0.61522 -0.61522 -0.89272 28 3PX -0.00244 0.03490 -0.02053 -0.02053 -0.04317 29 3PY 0.01206 -0.02085 0.02840 0.01157 0.01741 30 3PZ -0.00905 -0.02232 0.01157 0.02840 0.01741 31 5 C 1S 0.00000 0.00000 -0.00997 0.00997 -0.00997 32 2S 0.00000 0.00000 0.65086 -0.65086 0.65086 33 2PX -0.02240 0.32084 -0.17737 0.17737 -0.13213 34 2PY -0.26665 -0.17981 -0.13213 0.17737 -0.17737 35 2PZ -0.28905 0.14102 0.17737 -0.13213 0.17737 36 3S 0.00000 0.00000 -1.80823 1.80823 -1.80823 37 3PX 0.04533 -0.64929 0.26365 -0.26365 0.35715 38 3PY 0.53964 0.36390 0.35715 -0.26365 0.26365 39 3PZ 0.58497 -0.28539 -0.26365 0.35715 -0.26365 40 4XX -0.00068 0.00978 0.01478 -0.01478 -0.01600 41 4YY -0.00813 -0.00548 -0.01600 -0.01478 0.01478 42 4ZZ 0.00881 -0.00430 0.01478 0.01600 0.01478 43 4XY -0.09213 0.04495 0.04384 0.01829 0.04384 44 4XZ -0.08500 -0.05732 0.01829 0.04384 -0.04384 45 4YZ -0.00714 0.10227 -0.04384 0.04384 0.01829 46 6 H 1S 0.32257 0.21752 -0.36989 0.14964 -0.14964 47 2S -0.87952 -0.59310 0.89272 -0.61522 0.61522 48 3PX -0.02385 -0.00333 0.01741 -0.01157 0.02840 49 3PY 0.02901 0.01956 -0.04317 0.02053 -0.02053 50 3PZ 0.01203 0.02087 -0.01741 0.02840 -0.01157 51 7 H 1S -0.34967 0.17059 -0.14964 0.36989 -0.14964 52 2S 0.95340 -0.46514 0.61522 -0.89272 0.61522 53 3PX 0.02408 0.00002 0.01157 -0.01741 0.02840 54 3PY 0.01481 -0.01899 0.02840 -0.01741 0.01157 55 3PZ 0.03144 -0.01534 0.02053 -0.04317 0.02053 56 8 H 1S 0.02709 -0.38812 -0.14964 0.14964 -0.36989 57 2S -0.07388 1.05823 0.61522 -0.61522 0.89272 58 3PX 0.00244 -0.03490 -0.02053 0.02053 -0.04317 59 3PY -0.01206 0.02085 0.02840 -0.01157 0.01741 60 3PZ -0.00905 -0.02232 -0.01157 0.02840 -0.01741 61 9 C 1S 0.00000 0.00000 0.00997 -0.00997 -0.00997 62 2S 0.00000 0.00000 -0.65086 0.65086 0.65086 63 2PX -0.02240 0.32084 0.17737 -0.17737 -0.13213 64 2PY 0.26665 0.17981 -0.13213 0.17737 0.17737 65 2PZ 0.28905 -0.14102 0.17737 -0.13213 -0.17737 66 3S 0.00000 0.00000 1.80823 -1.80823 -1.80823 67 3PX 0.04533 -0.64929 -0.26365 0.26365 0.35715 68 3PY -0.53964 -0.36390 0.35715 -0.26365 -0.26365 69 3PZ -0.58497 0.28539 -0.26365 0.35715 0.26365 70 4XX -0.00068 0.00978 -0.01478 0.01478 -0.01600 71 4YY -0.00813 -0.00548 0.01600 0.01478 0.01478 72 4ZZ 0.00881 -0.00430 -0.01478 -0.01600 0.01478 73 4XY 0.09213 -0.04495 0.04384 0.01829 -0.04384 74 4XZ 0.08500 0.05732 0.01829 0.04384 0.04384 75 4YZ -0.00714 0.10227 0.04384 -0.04384 0.01829 76 10 H 1S 0.02709 -0.38812 0.14964 -0.14964 -0.36989 77 2S -0.07388 1.05823 -0.61522 0.61522 0.89272 78 3PX 0.00244 -0.03490 0.02053 -0.02053 -0.04317 79 3PY 0.01206 -0.02085 0.02840 -0.01157 -0.01741 80 3PZ 0.00905 0.02232 -0.01157 0.02840 0.01741 81 11 H 1S 0.32257 0.21752 0.36989 -0.14964 -0.14964 82 2S -0.87952 -0.59310 -0.89272 0.61522 0.61522 83 3PX -0.02385 -0.00333 -0.01741 0.01157 0.02840 84 3PY -0.02901 -0.01956 -0.04317 0.02053 0.02053 85 3PZ -0.01203 -0.02087 -0.01741 0.02840 0.01157 86 12 H 1S -0.34967 0.17059 0.14964 -0.36989 -0.14964 87 2S 0.95340 -0.46514 -0.61522 0.89272 0.61522 88 3PX 0.02408 0.00002 -0.01157 0.01741 0.02840 89 3PY -0.01481 0.01899 0.02840 -0.01741 -0.01157 90 3PZ -0.03144 0.01534 0.02053 -0.04317 -0.02053 91 13 C 1S 0.00000 0.00000 -0.00997 -0.00997 0.00997 92 2S 0.00000 0.00000 0.65086 0.65086 -0.65086 93 2PX 0.02240 -0.32084 0.17737 0.17737 -0.13213 94 2PY -0.26665 -0.17981 -0.13213 -0.17737 0.17737 95 2PZ 0.28905 -0.14102 -0.17737 -0.13213 0.17737 96 3S 0.00000 0.00000 -1.80823 -1.80823 1.80823 97 3PX -0.04533 0.64929 -0.26365 -0.26365 0.35715 98 3PY 0.53964 0.36390 0.35715 0.26365 -0.26365 99 3PZ -0.58497 0.28539 0.26365 0.35715 -0.26365 100 4XX -0.00068 0.00978 0.01478 0.01478 0.01600 101 4YY -0.00813 -0.00548 -0.01600 0.01478 -0.01478 102 4ZZ 0.00881 -0.00430 0.01478 -0.01600 -0.01478 103 4XY 0.09213 -0.04495 -0.04384 0.01829 0.04384 104 4XZ -0.08500 -0.05732 0.01829 -0.04384 0.04384 105 4YZ 0.00714 -0.10227 0.04384 0.04384 0.01829 106 14 H 1S 0.32257 0.21752 -0.36989 -0.14964 0.14964 107 2S -0.87952 -0.59310 0.89272 0.61522 -0.61522 108 3PX 0.02385 0.00333 -0.01741 -0.01157 0.02840 109 3PY 0.02901 0.01956 -0.04317 -0.02053 0.02053 110 3PZ -0.01203 -0.02087 0.01741 0.02840 -0.01157 111 15 H 1S -0.34967 0.17059 -0.14964 -0.36989 0.14964 112 2S 0.95340 -0.46514 0.61522 0.89272 -0.61522 113 3PX -0.02408 -0.00002 -0.01157 -0.01741 0.02840 114 3PY 0.01481 -0.01899 0.02840 0.01741 -0.01157 115 3PZ -0.03144 0.01534 -0.02053 -0.04317 0.02053 116 16 H 1S 0.02709 -0.38812 -0.14964 -0.14964 0.36989 117 2S -0.07388 1.05823 0.61522 0.61522 -0.89272 118 3PX -0.00244 0.03490 0.02053 0.02053 -0.04317 119 3PY -0.01206 0.02085 0.02840 0.01157 -0.01741 120 3PZ 0.00905 0.02232 0.01157 0.02840 -0.01741 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 0.08708 124 2PY 0.00000 0.00000 0.08708 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.08708 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.37535 128 3PY 0.00000 0.00000 -0.37535 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.37535 0.00000 130 4XX 0.01012 -0.14502 0.00000 0.00000 0.00000 131 4YY 0.12053 0.08128 0.00000 0.00000 0.00000 132 4ZZ -0.13065 0.06374 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.02305 0.00000 134 4XZ 0.00000 0.00000 -0.02305 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02305 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.03591 1.03591 1.27488 1.27488 1.27488 1 1 C 1S 0.00000 0.00000 -0.08004 -0.08004 -0.08004 2 2S 0.00000 0.00000 -1.03911 -1.03911 -1.03911 3 2PX 0.03229 0.05432 0.18929 0.00596 0.00596 4 2PY 0.03090 -0.05513 0.00596 0.00596 0.18929 5 2PZ -0.06319 0.00081 0.00596 0.18929 0.00596 6 3S 0.00000 0.00000 2.88908 2.88908 2.88908 7 3PX 0.01419 0.02387 -0.81847 -0.15193 -0.15193 8 3PY 0.01358 -0.02422 -0.15193 -0.15193 -0.81847 9 3PZ -0.02777 0.00035 -0.15193 -0.81847 -0.15193 10 4XX 0.15102 0.25405 -0.06390 -0.02216 -0.02216 11 4YY 0.14450 -0.25781 -0.02216 -0.02216 -0.06390 12 4ZZ -0.29552 0.00377 -0.02216 -0.06390 -0.02216 13 4XY 0.04769 -0.00061 -0.01184 0.00457 -0.01184 14 4XZ -0.02332 0.04161 -0.01184 -0.01184 0.00457 15 4YZ -0.02437 -0.04100 0.00457 -0.01184 -0.01184 16 2 H 1S 0.03608 -0.06438 -0.23749 -0.23749 -0.40169 17 2S 0.00801 -0.01429 -0.13239 -0.13239 -0.53854 18 3PX 0.04656 0.05612 -0.03809 0.02727 -0.02400 19 3PY -0.03828 0.06830 0.00613 0.00613 -0.05278 20 3PZ -0.07217 -0.01043 0.02727 -0.03809 -0.02400 21 3 H 1S -0.07379 0.00094 -0.23749 -0.40169 -0.23749 22 2S -0.01638 0.00021 -0.13239 -0.53854 -0.13239 23 3PX 0.02705 0.06772 -0.03809 -0.02400 0.02727 24 3PY 0.02532 -0.06838 0.02727 -0.02400 -0.03809 25 3PZ 0.07829 -0.00100 0.00613 -0.05278 0.00613 26 4 H 1S 0.03771 0.06344 -0.40169 -0.23749 -0.23749 27 2S 0.00837 0.01408 -0.53854 -0.13239 -0.13239 28 3PX -0.04001 -0.06730 -0.05278 0.00613 0.00613 29 3PY 0.04512 -0.05728 -0.02400 0.02727 -0.03809 30 3PZ -0.07188 0.01227 -0.02400 -0.03809 0.02727 31 5 C 1S 0.00000 0.00000 0.08004 -0.08004 0.08004 32 2S 0.00000 0.00000 1.03911 -1.03911 1.03911 33 2PX -0.03229 -0.05432 0.18929 -0.00596 0.00596 34 2PY -0.03090 0.05513 0.00596 -0.00596 0.18929 35 2PZ -0.06319 0.00081 -0.00596 0.18929 -0.00596 36 3S 0.00000 0.00000 -2.88908 2.88908 -2.88908 37 3PX -0.01419 -0.02387 -0.81847 0.15193 -0.15193 38 3PY -0.01358 0.02422 -0.15193 0.15193 -0.81847 39 3PZ -0.02777 0.00035 0.15193 -0.81847 0.15193 40 4XX 0.15102 0.25405 0.06390 -0.02216 0.02216 41 4YY 0.14450 -0.25781 0.02216 -0.02216 0.06390 42 4ZZ -0.29552 0.00377 0.02216 -0.06390 0.02216 43 4XY 0.04769 -0.00061 0.01184 0.00457 0.01184 44 4XZ 0.02332 -0.04161 -0.01184 0.01184 0.00457 45 4YZ 0.02437 0.04100 0.00457 0.01184 -0.01184 46 6 H 1S 0.03608 -0.06438 0.23749 -0.23749 0.40169 47 2S 0.00801 -0.01429 0.13239 -0.13239 0.53854 48 3PX -0.04656 -0.05612 -0.03809 -0.02727 -0.02400 49 3PY 0.03828 -0.06830 0.00613 -0.00613 -0.05278 50 3PZ -0.07217 -0.01043 -0.02727 -0.03809 0.02400 51 7 H 1S -0.07379 0.00094 0.23749 -0.40169 0.23749 52 2S -0.01638 0.00021 0.13239 -0.53854 0.13239 53 3PX -0.02705 -0.06772 -0.03809 0.02400 0.02727 54 3PY -0.02532 0.06838 0.02727 0.02400 -0.03809 55 3PZ 0.07829 -0.00100 -0.00613 -0.05278 -0.00613 56 8 H 1S 0.03771 0.06344 0.40169 -0.23749 0.23749 57 2S 0.00837 0.01408 0.53854 -0.13239 0.13239 58 3PX 0.04001 0.06730 -0.05278 -0.00613 0.00613 59 3PY -0.04512 0.05728 -0.02400 -0.02727 -0.03809 60 3PZ -0.07188 0.01227 0.02400 -0.03809 -0.02727 61 9 C 1S 0.00000 0.00000 0.08004 0.08004 -0.08004 62 2S 0.00000 0.00000 1.03911 1.03911 -1.03911 63 2PX -0.03229 -0.05432 0.18929 0.00596 -0.00596 64 2PY 0.03090 -0.05513 -0.00596 -0.00596 0.18929 65 2PZ 0.06319 -0.00081 0.00596 0.18929 -0.00596 66 3S 0.00000 0.00000 -2.88908 -2.88908 2.88908 67 3PX -0.01419 -0.02387 -0.81847 -0.15193 0.15193 68 3PY 0.01358 -0.02422 0.15193 0.15193 -0.81847 69 3PZ 0.02777 -0.00035 -0.15193 -0.81847 0.15193 70 4XX 0.15102 0.25405 0.06390 0.02216 -0.02216 71 4YY 0.14450 -0.25781 0.02216 0.02216 -0.06390 72 4ZZ -0.29552 0.00377 0.02216 0.06390 -0.02216 73 4XY -0.04769 0.00061 -0.01184 0.00457 0.01184 74 4XZ -0.02332 0.04161 0.01184 0.01184 0.00457 75 4YZ 0.02437 0.04100 0.00457 -0.01184 0.01184 76 10 H 1S 0.03771 0.06344 0.40169 0.23749 -0.23749 77 2S 0.00837 0.01408 0.53854 0.13239 -0.13239 78 3PX 0.04001 0.06730 -0.05278 0.00613 -0.00613 79 3PY 0.04512 -0.05728 0.02400 -0.02727 -0.03809 80 3PZ 0.07188 -0.01227 -0.02400 -0.03809 -0.02727 81 11 H 1S 0.03608 -0.06438 0.23749 0.23749 -0.40169 82 2S 0.00801 -0.01429 0.13239 0.13239 -0.53854 83 3PX -0.04656 -0.05612 -0.03809 0.02727 0.02400 84 3PY -0.03828 0.06830 -0.00613 -0.00613 -0.05278 85 3PZ 0.07217 0.01043 0.02727 -0.03809 0.02400 86 12 H 1S -0.07379 0.00094 0.23749 0.40169 -0.23749 87 2S -0.01638 0.00021 0.13239 0.53854 -0.13239 88 3PX -0.02705 -0.06772 -0.03809 -0.02400 -0.02727 89 3PY 0.02532 -0.06838 -0.02727 0.02400 -0.03809 90 3PZ -0.07829 0.00100 0.00613 -0.05278 -0.00613 91 13 C 1S 0.00000 0.00000 -0.08004 0.08004 0.08004 92 2S 0.00000 0.00000 -1.03911 1.03911 1.03911 93 2PX 0.03229 0.05432 0.18929 -0.00596 -0.00596 94 2PY -0.03090 0.05513 -0.00596 0.00596 0.18929 95 2PZ 0.06319 -0.00081 -0.00596 0.18929 0.00596 96 3S 0.00000 0.00000 2.88908 -2.88908 -2.88908 97 3PX 0.01419 0.02387 -0.81847 0.15193 0.15193 98 3PY -0.01358 0.02422 0.15193 -0.15193 -0.81847 99 3PZ 0.02777 -0.00035 0.15193 -0.81847 -0.15193 100 4XX 0.15102 0.25405 -0.06390 0.02216 0.02216 101 4YY 0.14450 -0.25781 -0.02216 0.02216 0.06390 102 4ZZ -0.29552 0.00377 -0.02216 0.06390 0.02216 103 4XY -0.04769 0.00061 0.01184 0.00457 -0.01184 104 4XZ 0.02332 -0.04161 0.01184 -0.01184 0.00457 105 4YZ -0.02437 -0.04100 0.00457 0.01184 0.01184 106 14 H 1S 0.03608 -0.06438 -0.23749 0.23749 0.40169 107 2S 0.00801 -0.01429 -0.13239 0.13239 0.53854 108 3PX 0.04656 0.05612 -0.03809 -0.02727 0.02400 109 3PY 0.03828 -0.06830 -0.00613 0.00613 -0.05278 110 3PZ 0.07217 0.01043 -0.02727 -0.03809 -0.02400 111 15 H 1S -0.07379 0.00094 -0.23749 0.40169 0.23749 112 2S -0.01638 0.00021 -0.13239 0.53854 0.13239 113 3PX 0.02705 0.06772 -0.03809 0.02400 -0.02727 114 3PY -0.02532 0.06838 -0.02727 -0.02400 -0.03809 115 3PZ -0.07829 0.00100 -0.00613 -0.05278 0.00613 116 16 H 1S 0.03771 0.06344 -0.40169 0.23749 0.23749 117 2S 0.00837 0.01408 -0.53854 0.13239 0.13239 118 3PX -0.04001 -0.06730 -0.05278 -0.00613 -0.00613 119 3PY -0.04512 0.05728 0.02400 0.02727 -0.03809 120 3PZ 0.07188 -0.01227 0.02400 -0.03809 0.02727 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 0.03438 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.03438 125 2PZ 0.00000 0.00000 0.00000 0.03438 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -1.25238 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -1.25238 129 3PZ 0.00000 0.00000 0.00000 -1.25238 0.00000 130 4XX -0.23733 -0.39924 0.00000 0.00000 0.00000 131 4YY -0.22709 0.40516 0.00000 0.00000 0.00000 132 4ZZ 0.46442 -0.00592 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.06847 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06847 135 4YZ 0.00000 0.00000 -0.06847 0.00000 0.00000 71 72 73 74 75 (T1)--V (T1)--V (T1)--V (A1)--V (T2)--V Eigenvalues -- 1.30282 1.30282 1.30282 1.58809 1.61870 1 1 C 1S 0.00000 0.00000 0.00000 0.04716 -0.00020 2 2S 0.00000 0.00000 0.00000 0.11315 -0.28458 3 2PX 0.00000 -0.09824 -0.09824 0.20267 0.09784 4 2PY -0.09824 0.00000 0.09824 0.20267 0.06890 5 2PZ 0.09824 0.09824 0.00000 0.20267 0.06890 6 3S 0.00000 0.00000 0.00000 -1.98581 0.59281 7 3PX 0.00000 0.38947 0.38947 0.32059 -0.23501 8 3PY 0.38947 0.00000 -0.38947 0.32059 -0.22372 9 3PZ -0.38947 -0.38947 0.00000 0.32059 -0.22372 10 4XX 0.00000 -0.30079 -0.30079 0.00800 -0.09595 11 4YY -0.30079 0.00000 0.30079 0.00800 0.06150 12 4ZZ 0.30079 0.30079 0.00000 0.00800 0.06150 13 4XY -0.04590 -0.04590 0.00000 -0.01661 0.14789 14 4XZ 0.04590 0.00000 -0.04590 -0.01661 0.14789 15 4YZ 0.00000 0.04590 0.04590 -0.01661 0.17738 16 2 H 1S 0.05040 0.00000 -0.05040 0.15678 0.05634 17 2S 0.21783 0.00000 -0.21783 0.19173 -0.06484 18 3PX 0.04307 -0.04303 -0.07460 0.01234 -0.01934 19 3PY 0.14037 0.00000 -0.14037 -0.00761 -0.03027 20 3PZ 0.07460 0.04303 -0.04307 0.01234 0.04005 21 3 H 1S -0.05040 -0.05040 0.00000 0.15678 0.05634 22 2S -0.21783 -0.21783 0.00000 0.19173 -0.06484 23 3PX -0.04307 -0.07460 -0.04303 0.01234 -0.01934 24 3PY -0.07460 -0.04307 0.04303 0.01234 0.04005 25 3PZ -0.14037 -0.14037 0.00000 -0.00761 -0.03027 26 4 H 1S 0.00000 0.05040 0.05040 0.15678 0.04359 27 2S 0.00000 0.21783 0.21783 0.19173 -0.06274 28 3PX 0.00000 0.14037 0.14037 -0.00761 0.13014 29 3PY -0.04303 0.04307 0.07460 0.01234 0.11429 30 3PZ 0.04303 0.07460 0.04307 0.01234 0.11429 31 5 C 1S 0.00000 0.00000 0.00000 0.04716 0.00020 32 2S 0.00000 0.00000 0.00000 0.11315 0.28458 33 2PX 0.00000 -0.09824 0.09824 -0.20267 0.09784 34 2PY -0.09824 0.00000 -0.09824 -0.20267 0.06890 35 2PZ -0.09824 -0.09824 0.00000 0.20267 -0.06890 36 3S 0.00000 0.00000 0.00000 -1.98581 -0.59281 37 3PX 0.00000 0.38947 -0.38947 -0.32059 -0.23501 38 3PY 0.38947 0.00000 0.38947 -0.32059 -0.22372 39 3PZ 0.38947 0.38947 0.00000 0.32059 0.22372 40 4XX 0.00000 0.30079 -0.30079 0.00800 0.09595 41 4YY 0.30079 0.00000 0.30079 0.00800 -0.06150 42 4ZZ -0.30079 -0.30079 0.00000 0.00800 -0.06150 43 4XY 0.04590 0.04590 0.00000 -0.01661 -0.14789 44 4XZ 0.04590 0.00000 0.04590 0.01661 0.14789 45 4YZ 0.00000 0.04590 -0.04590 0.01661 0.17738 46 6 H 1S -0.05040 0.00000 -0.05040 0.15678 -0.05634 47 2S -0.21783 0.00000 -0.21783 0.19173 0.06484 48 3PX 0.04307 -0.04303 0.07460 -0.01234 -0.01934 49 3PY 0.14037 0.00000 0.14037 0.00761 -0.03027 50 3PZ -0.07460 -0.04303 -0.04307 0.01234 -0.04005 51 7 H 1S 0.05040 0.05040 0.00000 0.15678 -0.05634 52 2S 0.21783 0.21783 0.00000 0.19173 0.06484 53 3PX -0.04307 -0.07460 0.04303 -0.01234 -0.01934 54 3PY -0.07460 -0.04307 -0.04303 -0.01234 0.04005 55 3PZ 0.14037 0.14037 0.00000 -0.00761 0.03027 56 8 H 1S 0.00000 -0.05040 0.05040 0.15678 -0.04359 57 2S 0.00000 -0.21783 0.21783 0.19173 0.06274 58 3PX 0.00000 0.14037 -0.14037 0.00761 0.13014 59 3PY -0.04303 0.04307 -0.07460 -0.01234 0.11429 60 3PZ -0.04303 -0.07460 0.04307 0.01234 -0.11429 61 9 C 1S 0.00000 0.00000 0.00000 0.04716 0.00020 62 2S 0.00000 0.00000 0.00000 0.11315 0.28458 63 2PX 0.00000 0.09824 -0.09824 -0.20267 0.09784 64 2PY 0.09824 0.00000 -0.09824 0.20267 -0.06890 65 2PZ 0.09824 -0.09824 0.00000 -0.20267 0.06890 66 3S 0.00000 0.00000 0.00000 -1.98581 -0.59281 67 3PX 0.00000 -0.38947 0.38947 -0.32059 -0.23501 68 3PY -0.38947 0.00000 0.38947 0.32059 0.22372 69 3PZ -0.38947 0.38947 0.00000 -0.32059 -0.22372 70 4XX 0.00000 -0.30079 0.30079 0.00800 0.09595 71 4YY 0.30079 0.00000 -0.30079 0.00800 -0.06150 72 4ZZ -0.30079 0.30079 0.00000 0.00800 -0.06150 73 4XY -0.04590 0.04590 0.00000 0.01661 0.14789 74 4XZ -0.04590 0.00000 0.04590 -0.01661 -0.14789 75 4YZ 0.00000 -0.04590 0.04590 0.01661 0.17738 76 10 H 1S 0.00000 0.05040 -0.05040 0.15678 -0.04359 77 2S 0.00000 0.21783 -0.21783 0.19173 0.06274 78 3PX 0.00000 -0.14037 0.14037 0.00761 0.13014 79 3PY 0.04303 0.04307 -0.07460 0.01234 -0.11429 80 3PZ 0.04303 -0.07460 0.04307 -0.01234 0.11429 81 11 H 1S -0.05040 0.00000 0.05040 0.15678 -0.05634 82 2S -0.21783 0.00000 0.21783 0.19173 0.06484 83 3PX 0.04307 0.04303 -0.07460 -0.01234 -0.01934 84 3PY -0.14037 0.00000 0.14037 -0.00761 0.03027 85 3PZ 0.07460 -0.04303 -0.04307 -0.01234 0.04005 86 12 H 1S 0.05040 -0.05040 0.00000 0.15678 -0.05634 87 2S 0.21783 -0.21783 0.00000 0.19173 0.06484 88 3PX -0.04307 0.07460 -0.04303 -0.01234 -0.01934 89 3PY 0.07460 -0.04307 -0.04303 0.01234 -0.04005 90 3PZ -0.14037 0.14037 0.00000 0.00761 -0.03027 91 13 C 1S 0.00000 0.00000 0.00000 0.04716 -0.00020 92 2S 0.00000 0.00000 0.00000 0.11315 -0.28458 93 2PX 0.00000 0.09824 0.09824 0.20267 0.09784 94 2PY 0.09824 0.00000 0.09824 -0.20267 -0.06890 95 2PZ -0.09824 0.09824 0.00000 -0.20267 -0.06890 96 3S 0.00000 0.00000 0.00000 -1.98581 0.59281 97 3PX 0.00000 -0.38947 -0.38947 0.32059 -0.23501 98 3PY -0.38947 0.00000 -0.38947 -0.32059 0.22372 99 3PZ 0.38947 -0.38947 0.00000 -0.32059 0.22372 100 4XX 0.00000 0.30079 0.30079 0.00800 -0.09595 101 4YY -0.30079 0.00000 -0.30079 0.00800 0.06150 102 4ZZ 0.30079 -0.30079 0.00000 0.00800 0.06150 103 4XY 0.04590 -0.04590 0.00000 0.01661 -0.14789 104 4XZ -0.04590 0.00000 -0.04590 0.01661 -0.14789 105 4YZ 0.00000 -0.04590 -0.04590 -0.01661 0.17738 106 14 H 1S 0.05040 0.00000 0.05040 0.15678 0.05634 107 2S 0.21783 0.00000 0.21783 0.19173 -0.06484 108 3PX 0.04307 0.04303 0.07460 0.01234 -0.01934 109 3PY -0.14037 0.00000 -0.14037 0.00761 0.03027 110 3PZ -0.07460 0.04303 -0.04307 -0.01234 -0.04005 111 15 H 1S -0.05040 0.05040 0.00000 0.15678 0.05634 112 2S -0.21783 0.21783 0.00000 0.19173 -0.06484 113 3PX -0.04307 0.07460 0.04303 0.01234 -0.01934 114 3PY 0.07460 -0.04307 0.04303 -0.01234 -0.04005 115 3PZ 0.14037 -0.14037 0.00000 0.00761 0.03027 116 16 H 1S 0.00000 -0.05040 -0.05040 0.15678 0.04359 117 2S 0.00000 -0.21783 -0.21783 0.19173 -0.06274 118 3PX 0.00000 -0.14037 -0.14037 -0.00761 0.13014 119 3PY 0.04303 0.04307 0.07460 -0.01234 -0.11429 120 3PZ -0.04303 0.07460 0.04307 -0.01234 -0.11429 121 17 N 1S 0.00000 0.00000 0.00000 -0.15016 0.00000 122 2S 0.00000 0.00000 0.00000 -2.38154 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.19265 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 7.07819 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.43324 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 -0.22774 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.22774 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.22774 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 0.53549 76 77 78 79 80 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.61870 1.61870 1.63904 1.63904 1.69269 1 1 C 1S -0.00020 -0.00020 0.00000 0.00000 0.01082 2 2S -0.28458 -0.28458 0.00000 0.00000 -0.12506 3 2PX 0.06890 0.06890 0.03058 0.02029 0.14884 4 2PY 0.09784 0.06890 -0.03287 0.01634 0.09131 5 2PZ 0.06890 0.09784 0.00228 -0.03663 0.14884 6 3S 0.59281 0.59281 0.00000 0.00000 -0.76486 7 3PX -0.22372 -0.22372 0.07978 0.05293 0.30042 8 3PY -0.23501 -0.22372 -0.08573 0.04262 -0.38804 9 3PZ -0.22372 -0.23501 0.00595 -0.09555 0.30042 10 4XX 0.06150 0.06150 -0.11858 -0.07867 -0.14263 11 4YY -0.09595 0.06150 0.12742 -0.06335 0.32005 12 4ZZ 0.06150 -0.09595 -0.00885 0.14203 -0.14263 13 4XY 0.14789 0.17738 -0.00718 0.11528 0.00931 14 4XZ 0.17738 0.14789 0.10342 -0.05142 0.14819 15 4YZ 0.14789 0.14789 -0.09624 -0.06386 0.00931 16 2 H 1S 0.04359 0.05634 -0.18378 0.09137 -0.14372 17 2S -0.06274 -0.06484 0.09133 -0.04541 -0.05461 18 3PX 0.11429 0.04005 -0.11869 0.03593 -0.07010 19 3PY 0.13014 -0.03027 -0.14444 0.07182 -0.10006 20 3PZ 0.11429 -0.01934 -0.10029 0.07295 -0.07010 21 3 H 1S 0.05634 0.04359 0.01276 -0.20485 0.14470 22 2S -0.06484 -0.06274 -0.00634 0.10180 0.15915 23 3PX 0.04005 0.11429 -0.01303 -0.12332 -0.00144 24 3PY -0.01934 0.11429 0.02824 -0.12075 0.11769 25 3PZ -0.03027 0.13014 0.01003 -0.16100 0.03461 26 4 H 1S 0.05634 0.05634 0.17102 0.11347 0.14470 27 2S -0.06484 -0.06484 -0.08499 -0.05639 0.15915 28 3PX -0.03027 -0.03027 0.13442 0.08918 0.03461 29 3PY -0.01934 0.04005 0.11332 0.05037 0.11769 30 3PZ 0.04005 -0.01934 0.09046 0.08483 -0.00144 31 5 C 1S 0.00020 -0.00020 0.00000 0.00000 -0.01082 32 2S 0.28458 -0.28458 0.00000 0.00000 0.12506 33 2PX 0.06890 -0.06890 -0.03058 -0.02029 0.14884 34 2PY 0.09784 -0.06890 0.03287 -0.01634 0.09131 35 2PZ -0.06890 0.09784 0.00228 -0.03663 -0.14884 36 3S -0.59281 0.59281 0.00000 0.00000 0.76486 37 3PX -0.22372 0.22372 -0.07978 -0.05293 0.30042 38 3PY -0.23501 0.22372 0.08573 -0.04262 -0.38804 39 3PZ 0.22372 -0.23501 0.00595 -0.09555 -0.30042 40 4XX -0.06150 0.06150 -0.11858 -0.07867 0.14263 41 4YY 0.09595 0.06150 0.12742 -0.06335 -0.32005 42 4ZZ -0.06150 -0.09595 -0.00885 0.14203 0.14263 43 4XY -0.14789 0.17738 -0.00718 0.11528 -0.00931 44 4XZ 0.17738 -0.14789 -0.10342 0.05142 0.14819 45 4YZ 0.14789 -0.14789 0.09624 0.06386 0.00931 46 6 H 1S -0.04359 0.05634 -0.18378 0.09137 0.14372 47 2S 0.06274 -0.06484 0.09133 -0.04541 0.05461 48 3PX 0.11429 -0.04005 0.11869 -0.03593 -0.07010 49 3PY 0.13014 0.03027 0.14444 -0.07182 -0.10006 50 3PZ -0.11429 -0.01934 -0.10029 0.07295 0.07010 51 7 H 1S -0.05634 0.04359 0.01276 -0.20485 -0.14470 52 2S 0.06484 -0.06274 -0.00634 0.10180 -0.15915 53 3PX 0.04005 -0.11429 0.01303 0.12332 -0.00144 54 3PY -0.01934 -0.11429 -0.02824 0.12075 0.11769 55 3PZ 0.03027 0.13014 0.01003 -0.16100 -0.03461 56 8 H 1S -0.05634 0.05634 0.17102 0.11347 -0.14470 57 2S 0.06484 -0.06484 -0.08499 -0.05639 -0.15915 58 3PX -0.03027 0.03027 -0.13442 -0.08918 0.03461 59 3PY -0.01934 -0.04005 -0.11332 -0.05037 0.11769 60 3PZ -0.04005 -0.01934 0.09046 0.08483 0.00144 61 9 C 1S -0.00020 0.00020 0.00000 0.00000 0.01082 62 2S -0.28458 0.28458 0.00000 0.00000 -0.12506 63 2PX -0.06890 0.06890 -0.03058 -0.02029 -0.14884 64 2PY 0.09784 -0.06890 -0.03287 0.01634 0.09131 65 2PZ -0.06890 0.09784 -0.00228 0.03663 -0.14884 66 3S 0.59281 -0.59281 0.00000 0.00000 -0.76486 67 3PX 0.22372 -0.22372 -0.07978 -0.05293 -0.30042 68 3PY -0.23501 0.22372 -0.08573 0.04262 -0.38804 69 3PZ 0.22372 -0.23501 -0.00595 0.09555 -0.30042 70 4XX 0.06150 -0.06150 -0.11858 -0.07867 -0.14263 71 4YY -0.09595 -0.06150 0.12742 -0.06335 0.32005 72 4ZZ 0.06150 0.09595 -0.00885 0.14203 -0.14263 73 4XY -0.14789 0.17738 0.00718 -0.11528 -0.00931 74 4XZ 0.17738 -0.14789 0.10342 -0.05142 0.14819 75 4YZ -0.14789 0.14789 0.09624 0.06386 -0.00931 76 10 H 1S 0.05634 -0.05634 0.17102 0.11347 0.14470 77 2S -0.06484 0.06484 -0.08499 -0.05639 0.15915 78 3PX 0.03027 -0.03027 -0.13442 -0.08918 -0.03461 79 3PY -0.01934 -0.04005 0.11332 0.05037 0.11769 80 3PZ -0.04005 -0.01934 -0.09046 -0.08483 0.00144 81 11 H 1S 0.04359 -0.05634 -0.18378 0.09137 -0.14372 82 2S -0.06274 0.06484 0.09133 -0.04541 -0.05461 83 3PX -0.11429 0.04005 0.11869 -0.03593 0.07010 84 3PY 0.13014 0.03027 -0.14444 0.07182 -0.10006 85 3PZ -0.11429 -0.01934 0.10029 -0.07295 0.07010 86 12 H 1S 0.05634 -0.04359 0.01276 -0.20485 0.14470 87 2S -0.06484 0.06274 -0.00634 0.10180 0.15915 88 3PX -0.04005 0.11429 0.01303 0.12332 0.00144 89 3PY -0.01934 -0.11429 0.02824 -0.12075 0.11769 90 3PZ 0.03027 0.13014 -0.01003 0.16100 -0.03461 91 13 C 1S 0.00020 0.00020 0.00000 0.00000 -0.01082 92 2S 0.28458 0.28458 0.00000 0.00000 0.12506 93 2PX -0.06890 -0.06890 0.03058 0.02029 -0.14884 94 2PY 0.09784 0.06890 0.03287 -0.01634 0.09131 95 2PZ 0.06890 0.09784 -0.00228 0.03663 0.14884 96 3S -0.59281 -0.59281 0.00000 0.00000 0.76486 97 3PX 0.22372 0.22372 0.07978 0.05293 -0.30042 98 3PY -0.23501 -0.22372 0.08573 -0.04262 -0.38804 99 3PZ -0.22372 -0.23501 -0.00595 0.09555 0.30042 100 4XX -0.06150 -0.06150 -0.11858 -0.07867 0.14263 101 4YY 0.09595 -0.06150 0.12742 -0.06335 -0.32005 102 4ZZ -0.06150 0.09595 -0.00885 0.14203 0.14263 103 4XY 0.14789 0.17738 0.00718 -0.11528 0.00931 104 4XZ 0.17738 0.14789 -0.10342 0.05142 0.14819 105 4YZ -0.14789 -0.14789 -0.09624 -0.06386 -0.00931 106 14 H 1S -0.04359 -0.05634 -0.18378 0.09137 0.14372 107 2S 0.06274 0.06484 0.09133 -0.04541 0.05461 108 3PX -0.11429 -0.04005 -0.11869 0.03593 0.07010 109 3PY 0.13014 -0.03027 0.14444 -0.07182 -0.10006 110 3PZ 0.11429 -0.01934 0.10029 -0.07295 -0.07010 111 15 H 1S -0.05634 -0.04359 0.01276 -0.20485 -0.14470 112 2S 0.06484 0.06274 -0.00634 0.10180 -0.15915 113 3PX -0.04005 -0.11429 -0.01303 -0.12332 0.00144 114 3PY -0.01934 0.11429 -0.02824 0.12075 0.11769 115 3PZ -0.03027 0.13014 -0.01003 0.16100 0.03461 116 16 H 1S -0.05634 -0.05634 0.17102 0.11347 -0.14470 117 2S 0.06484 0.06484 -0.08499 -0.05639 -0.15915 118 3PX 0.03027 0.03027 0.13442 0.08918 -0.03461 119 3PY -0.01934 0.04005 -0.11332 -0.05037 0.11769 120 3PZ 0.04005 -0.01934 -0.09046 -0.08483 -0.00144 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 -0.19265 0.00000 0.00000 0.00000 -0.58751 125 2PZ 0.00000 -0.19265 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 -0.43324 0.00000 0.00000 0.00000 2.28041 129 3PZ 0.00000 -0.43324 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 -0.55535 -0.36847 0.00000 131 4YY 0.00000 0.00000 0.59678 -0.29671 0.00000 132 4ZZ 0.00000 0.00000 -0.04143 0.66518 0.00000 133 4XY 0.00000 0.53549 0.00000 0.00000 0.00000 134 4XZ 0.53549 0.00000 0.00000 0.00000 0.13372 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69269 1.69269 1.82224 1.82224 1.82224 1 1 C 1S 0.01082 0.01082 0.00000 0.00000 0.00000 2 2S -0.12506 -0.12506 0.00000 0.00000 0.00000 3 2PX 0.09131 0.14884 0.03937 0.00000 0.03937 4 2PY 0.14884 0.14884 0.00000 0.03937 -0.03937 5 2PZ 0.14884 0.09131 -0.03937 -0.03937 0.00000 6 3S -0.76486 -0.76486 0.00000 0.00000 0.00000 7 3PX -0.38804 0.30042 -0.20888 0.00000 -0.20888 8 3PY 0.30042 0.30042 0.00000 -0.20888 0.20888 9 3PZ 0.30042 -0.38804 0.20888 0.20888 0.00000 10 4XX 0.32005 -0.14263 0.02544 0.00000 0.02544 11 4YY -0.14263 -0.14263 0.00000 0.02544 -0.02544 12 4ZZ -0.14263 0.32005 -0.02544 -0.02544 0.00000 13 4XY 0.00931 0.14819 -0.11335 -0.11335 0.00000 14 4XZ 0.00931 0.00931 0.00000 0.11335 -0.11335 15 4YZ 0.14819 0.00931 0.11335 0.00000 0.11335 16 2 H 1S 0.14470 0.14470 0.00000 -0.12258 0.12258 17 2S 0.15915 0.15915 0.00000 -0.06861 0.06861 18 3PX 0.11769 -0.00144 0.22336 -0.18762 -0.13562 19 3PY 0.03461 0.03461 0.00000 0.06278 -0.06278 20 3PZ -0.00144 0.11769 -0.22336 0.13562 0.18762 21 3 H 1S 0.14470 -0.14372 0.12258 0.12258 0.00000 22 2S 0.15915 -0.05461 0.06861 0.06861 0.00000 23 3PX 0.11769 -0.07010 -0.13562 0.18762 0.22336 24 3PY -0.00144 -0.07010 0.18762 -0.13562 -0.22336 25 3PZ 0.03461 -0.10006 -0.06278 -0.06278 0.00000 26 4 H 1S -0.14372 0.14470 -0.12258 0.00000 -0.12258 27 2S -0.05461 0.15915 -0.06861 0.00000 -0.06861 28 3PX -0.10006 0.03461 0.06278 0.00000 0.06278 29 3PY -0.07010 -0.00144 -0.18762 0.22336 0.13562 30 3PZ -0.07010 0.11769 0.13562 -0.22336 -0.18762 31 5 C 1S -0.01082 0.01082 0.00000 0.00000 0.00000 32 2S 0.12506 -0.12506 0.00000 0.00000 0.00000 33 2PX 0.09131 -0.14884 0.03937 0.00000 -0.03937 34 2PY 0.14884 -0.14884 0.00000 0.03937 0.03937 35 2PZ -0.14884 0.09131 0.03937 0.03937 0.00000 36 3S 0.76486 -0.76486 0.00000 0.00000 0.00000 37 3PX -0.38804 -0.30042 -0.20888 0.00000 0.20888 38 3PY 0.30042 -0.30042 0.00000 -0.20888 -0.20888 39 3PZ -0.30042 -0.38804 -0.20888 -0.20888 0.00000 40 4XX -0.32005 -0.14263 -0.02544 0.00000 0.02544 41 4YY 0.14263 -0.14263 0.00000 -0.02544 -0.02544 42 4ZZ 0.14263 0.32005 0.02544 0.02544 0.00000 43 4XY -0.00931 0.14819 0.11335 0.11335 0.00000 44 4XZ 0.00931 -0.00931 0.00000 0.11335 0.11335 45 4YZ 0.14819 -0.00931 0.11335 0.00000 -0.11335 46 6 H 1S -0.14470 0.14470 0.00000 0.12258 0.12258 47 2S -0.15915 0.15915 0.00000 0.06861 0.06861 48 3PX 0.11769 0.00144 0.22336 -0.18762 0.13562 49 3PY 0.03461 -0.03461 0.00000 0.06278 0.06278 50 3PZ 0.00144 0.11769 0.22336 -0.13562 0.18762 51 7 H 1S -0.14470 -0.14372 -0.12258 -0.12258 0.00000 52 2S -0.15915 -0.05461 -0.06861 -0.06861 0.00000 53 3PX 0.11769 0.07010 -0.13562 0.18762 -0.22336 54 3PY -0.00144 0.07010 0.18762 -0.13562 0.22336 55 3PZ -0.03461 -0.10006 0.06278 0.06278 0.00000 56 8 H 1S 0.14372 0.14470 0.12258 0.00000 -0.12258 57 2S 0.05461 0.15915 0.06861 0.00000 -0.06861 58 3PX -0.10006 -0.03461 0.06278 0.00000 -0.06278 59 3PY -0.07010 0.00144 -0.18762 0.22336 -0.13562 60 3PZ 0.07010 0.11769 -0.13562 0.22336 -0.18762 61 9 C 1S -0.01082 -0.01082 0.00000 0.00000 0.00000 62 2S 0.12506 0.12506 0.00000 0.00000 0.00000 63 2PX 0.09131 0.14884 -0.03937 0.00000 0.03937 64 2PY -0.14884 -0.14884 0.00000 -0.03937 0.03937 65 2PZ 0.14884 0.09131 0.03937 -0.03937 0.00000 66 3S 0.76486 0.76486 0.00000 0.00000 0.00000 67 3PX -0.38804 0.30042 0.20888 0.00000 -0.20888 68 3PY -0.30042 -0.30042 0.00000 0.20888 -0.20888 69 3PZ 0.30042 -0.38804 -0.20888 0.20888 0.00000 70 4XX -0.32005 0.14263 0.02544 0.00000 -0.02544 71 4YY 0.14263 0.14263 0.00000 -0.02544 0.02544 72 4ZZ 0.14263 -0.32005 -0.02544 0.02544 0.00000 73 4XY 0.00931 0.14819 0.11335 -0.11335 0.00000 74 4XZ -0.00931 -0.00931 0.00000 -0.11335 0.11335 75 4YZ 0.14819 0.00931 -0.11335 0.00000 0.11335 76 10 H 1S 0.14372 -0.14470 -0.12258 0.00000 0.12258 77 2S 0.05461 -0.15915 -0.06861 0.00000 0.06861 78 3PX -0.10006 0.03461 -0.06278 0.00000 0.06278 79 3PY 0.07010 0.00144 -0.18762 -0.22336 -0.13562 80 3PZ -0.07010 0.11769 -0.13562 -0.22336 -0.18762 81 11 H 1S -0.14470 -0.14470 0.00000 0.12258 -0.12258 82 2S -0.15915 -0.15915 0.00000 0.06861 -0.06861 83 3PX 0.11769 -0.00144 -0.22336 -0.18762 -0.13562 84 3PY -0.03461 -0.03461 0.00000 -0.06278 0.06278 85 3PZ -0.00144 0.11769 0.22336 0.13562 0.18762 86 12 H 1S -0.14470 0.14372 0.12258 -0.12258 0.00000 87 2S -0.15915 0.05461 0.06861 -0.06861 0.00000 88 3PX 0.11769 -0.07010 0.13562 0.18762 0.22336 89 3PY 0.00144 0.07010 0.18762 0.13562 0.22336 90 3PZ 0.03461 -0.10006 0.06278 -0.06278 0.00000 91 13 C 1S 0.01082 -0.01082 0.00000 0.00000 0.00000 92 2S -0.12506 0.12506 0.00000 0.00000 0.00000 93 2PX 0.09131 -0.14884 -0.03937 0.00000 -0.03937 94 2PY -0.14884 0.14884 0.00000 -0.03937 -0.03937 95 2PZ -0.14884 0.09131 -0.03937 0.03937 0.00000 96 3S -0.76486 0.76486 0.00000 0.00000 0.00000 97 3PX -0.38804 -0.30042 0.20888 0.00000 0.20888 98 3PY -0.30042 0.30042 0.00000 0.20888 0.20888 99 3PZ -0.30042 -0.38804 0.20888 -0.20888 0.00000 100 4XX 0.32005 0.14263 -0.02544 0.00000 -0.02544 101 4YY -0.14263 0.14263 0.00000 0.02544 0.02544 102 4ZZ -0.14263 -0.32005 0.02544 -0.02544 0.00000 103 4XY -0.00931 0.14819 -0.11335 0.11335 0.00000 104 4XZ -0.00931 0.00931 0.00000 -0.11335 -0.11335 105 4YZ 0.14819 -0.00931 -0.11335 0.00000 -0.11335 106 14 H 1S 0.14470 -0.14470 0.00000 -0.12258 -0.12258 107 2S 0.15915 -0.15915 0.00000 -0.06861 -0.06861 108 3PX 0.11769 0.00144 -0.22336 -0.18762 0.13562 109 3PY -0.03461 0.03461 0.00000 -0.06278 -0.06278 110 3PZ 0.00144 0.11769 -0.22336 -0.13562 0.18762 111 15 H 1S 0.14470 0.14372 -0.12258 0.12258 0.00000 112 2S 0.15915 0.05461 -0.06861 0.06861 0.00000 113 3PX 0.11769 0.07010 0.13562 0.18762 -0.22336 114 3PY 0.00144 -0.07010 0.18762 0.13562 -0.22336 115 3PZ -0.03461 -0.10006 -0.06278 0.06278 0.00000 116 16 H 1S -0.14372 -0.14470 0.12258 0.00000 0.12258 117 2S -0.05461 -0.15915 0.06861 0.00000 0.06861 118 3PX -0.10006 -0.03461 -0.06278 0.00000 -0.06278 119 3PY 0.07010 -0.00144 -0.18762 -0.22336 0.13562 120 3PZ 0.07010 0.11769 0.13562 0.22336 -0.18762 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 -0.58751 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.58751 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 2.28041 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 2.28041 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 0.13372 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.13372 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 (A2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.83658 1.86848 1.86848 1.86848 1.90596 1 1 C 1S 0.00000 0.01500 0.01500 0.01500 0.01774 2 2S 0.00000 -0.01671 -0.01671 -0.01671 0.04382 3 2PX 0.00000 -0.05177 0.07093 0.07093 0.07746 4 2PY 0.00000 0.07093 -0.05177 0.07093 0.07746 5 2PZ 0.00000 0.07093 0.07093 -0.05177 0.07746 6 3S 0.00000 -0.28308 -0.28308 -0.28308 -0.97723 7 3PX 0.00000 0.24730 -0.02955 -0.02955 0.37592 8 3PY 0.00000 -0.02955 0.24730 -0.02955 0.37592 9 3PZ 0.00000 -0.02955 -0.02955 0.24730 0.37592 10 4XX 0.00000 0.11288 -0.02138 -0.02138 -0.01857 11 4YY 0.00000 -0.02138 0.11288 -0.02138 -0.01857 12 4ZZ 0.00000 -0.02138 -0.02138 0.11288 -0.01857 13 4XY 0.00000 0.18685 0.18685 -0.22289 -0.27732 14 4XZ 0.00000 0.18685 -0.22289 0.18685 -0.27732 15 4YZ 0.00000 -0.22289 0.18685 0.18685 -0.27732 16 2 H 1S 0.00000 -0.08561 0.29836 -0.08561 -0.04240 17 2S 0.00000 -0.01636 -0.03114 -0.01636 0.09731 18 3PX 0.20555 -0.07154 0.03660 0.04263 -0.08699 19 3PY 0.00000 0.08942 -0.22247 0.08942 -0.05745 20 3PZ -0.20555 0.04263 0.03660 -0.07154 -0.08699 21 3 H 1S 0.00000 -0.08561 -0.08561 0.29836 -0.04240 22 2S 0.00000 -0.01636 -0.01636 -0.03114 0.09731 23 3PX -0.20555 -0.07154 0.04263 0.03660 -0.08699 24 3PY 0.20555 0.04263 -0.07154 0.03660 -0.08699 25 3PZ 0.00000 0.08942 0.08942 -0.22247 -0.05745 26 4 H 1S 0.00000 0.29836 -0.08561 -0.08561 -0.04240 27 2S 0.00000 -0.03114 -0.01636 -0.01636 0.09731 28 3PX 0.00000 -0.22247 0.08942 0.08942 -0.05745 29 3PY -0.20555 0.03660 -0.07154 0.04263 -0.08699 30 3PZ 0.20555 0.03660 0.04263 -0.07154 -0.08699 31 5 C 1S 0.00000 -0.01500 -0.01500 0.01500 0.01774 32 2S 0.00000 0.01671 0.01671 -0.01671 0.04382 33 2PX 0.00000 -0.05177 0.07093 -0.07093 -0.07746 34 2PY 0.00000 0.07093 -0.05177 -0.07093 -0.07746 35 2PZ 0.00000 -0.07093 -0.07093 -0.05177 0.07746 36 3S 0.00000 0.28308 0.28308 -0.28308 -0.97723 37 3PX 0.00000 0.24730 -0.02955 0.02955 -0.37592 38 3PY 0.00000 -0.02955 0.24730 0.02955 -0.37592 39 3PZ 0.00000 0.02955 0.02955 0.24730 0.37592 40 4XX 0.00000 -0.11288 0.02138 -0.02138 -0.01857 41 4YY 0.00000 0.02138 -0.11288 -0.02138 -0.01857 42 4ZZ 0.00000 0.02138 0.02138 0.11288 -0.01857 43 4XY 0.00000 -0.18685 -0.18685 -0.22289 -0.27732 44 4XZ 0.00000 0.18685 -0.22289 -0.18685 0.27732 45 4YZ 0.00000 -0.22289 0.18685 -0.18685 0.27732 46 6 H 1S 0.00000 0.08561 -0.29836 -0.08561 -0.04240 47 2S 0.00000 0.01636 0.03114 -0.01636 0.09731 48 3PX -0.20555 -0.07154 0.03660 -0.04263 0.08699 49 3PY 0.00000 0.08942 -0.22247 -0.08942 0.05745 50 3PZ -0.20555 -0.04263 -0.03660 -0.07154 -0.08699 51 7 H 1S 0.00000 0.08561 0.08561 0.29836 -0.04240 52 2S 0.00000 0.01636 0.01636 -0.03114 0.09731 53 3PX 0.20555 -0.07154 0.04263 -0.03660 0.08699 54 3PY -0.20555 0.04263 -0.07154 -0.03660 0.08699 55 3PZ 0.00000 -0.08942 -0.08942 -0.22247 -0.05745 56 8 H 1S 0.00000 -0.29836 0.08561 -0.08561 -0.04240 57 2S 0.00000 0.03114 0.01636 -0.01636 0.09731 58 3PX 0.00000 -0.22247 0.08942 -0.08942 0.05745 59 3PY 0.20555 0.03660 -0.07154 -0.04263 0.08699 60 3PZ 0.20555 -0.03660 -0.04263 -0.07154 -0.08699 61 9 C 1S 0.00000 -0.01500 0.01500 -0.01500 0.01774 62 2S 0.00000 0.01671 -0.01671 0.01671 0.04382 63 2PX 0.00000 -0.05177 -0.07093 0.07093 -0.07746 64 2PY 0.00000 -0.07093 -0.05177 -0.07093 0.07746 65 2PZ 0.00000 0.07093 -0.07093 -0.05177 -0.07746 66 3S 0.00000 0.28308 -0.28308 0.28308 -0.97723 67 3PX 0.00000 0.24730 0.02955 -0.02955 -0.37592 68 3PY 0.00000 0.02955 0.24730 0.02955 0.37592 69 3PZ 0.00000 -0.02955 0.02955 0.24730 -0.37592 70 4XX 0.00000 -0.11288 -0.02138 0.02138 -0.01857 71 4YY 0.00000 0.02138 0.11288 0.02138 -0.01857 72 4ZZ 0.00000 0.02138 -0.02138 -0.11288 -0.01857 73 4XY 0.00000 0.18685 -0.18685 -0.22289 0.27732 74 4XZ 0.00000 -0.18685 -0.22289 -0.18685 -0.27732 75 4YZ 0.00000 -0.22289 -0.18685 0.18685 0.27732 76 10 H 1S 0.00000 -0.29836 -0.08561 0.08561 -0.04240 77 2S 0.00000 0.03114 -0.01636 0.01636 0.09731 78 3PX 0.00000 -0.22247 -0.08942 0.08942 0.05745 79 3PY -0.20555 -0.03660 -0.07154 -0.04263 -0.08699 80 3PZ -0.20555 0.03660 -0.04263 -0.07154 0.08699 81 11 H 1S 0.00000 0.08561 0.29836 0.08561 -0.04240 82 2S 0.00000 0.01636 -0.03114 0.01636 0.09731 83 3PX -0.20555 -0.07154 -0.03660 0.04263 0.08699 84 3PY 0.00000 -0.08942 -0.22247 -0.08942 -0.05745 85 3PZ 0.20555 0.04263 -0.03660 -0.07154 0.08699 86 12 H 1S 0.00000 0.08561 -0.08561 -0.29836 -0.04240 87 2S 0.00000 0.01636 -0.01636 0.03114 0.09731 88 3PX 0.20555 -0.07154 -0.04263 0.03660 0.08699 89 3PY 0.20555 -0.04263 -0.07154 -0.03660 -0.08699 90 3PZ 0.00000 0.08942 -0.08942 -0.22247 0.05745 91 13 C 1S 0.00000 0.01500 -0.01500 -0.01500 0.01774 92 2S 0.00000 -0.01671 0.01671 0.01671 0.04382 93 2PX 0.00000 -0.05177 -0.07093 -0.07093 0.07746 94 2PY 0.00000 -0.07093 -0.05177 0.07093 -0.07746 95 2PZ 0.00000 -0.07093 0.07093 -0.05177 -0.07746 96 3S 0.00000 -0.28308 0.28308 0.28308 -0.97723 97 3PX 0.00000 0.24730 0.02955 0.02955 0.37592 98 3PY 0.00000 0.02955 0.24730 -0.02955 -0.37592 99 3PZ 0.00000 0.02955 -0.02955 0.24730 -0.37592 100 4XX 0.00000 0.11288 0.02138 0.02138 -0.01857 101 4YY 0.00000 -0.02138 -0.11288 0.02138 -0.01857 102 4ZZ 0.00000 -0.02138 0.02138 -0.11288 -0.01857 103 4XY 0.00000 -0.18685 0.18685 -0.22289 0.27732 104 4XZ 0.00000 -0.18685 -0.22289 0.18685 0.27732 105 4YZ 0.00000 -0.22289 -0.18685 -0.18685 -0.27732 106 14 H 1S 0.00000 -0.08561 -0.29836 0.08561 -0.04240 107 2S 0.00000 -0.01636 0.03114 0.01636 0.09731 108 3PX 0.20555 -0.07154 -0.03660 -0.04263 -0.08699 109 3PY 0.00000 -0.08942 -0.22247 0.08942 0.05745 110 3PZ 0.20555 -0.04263 0.03660 -0.07154 0.08699 111 15 H 1S 0.00000 -0.08561 0.08561 -0.29836 -0.04240 112 2S 0.00000 -0.01636 0.01636 0.03114 0.09731 113 3PX -0.20555 -0.07154 -0.04263 -0.03660 -0.08699 114 3PY -0.20555 -0.04263 -0.07154 0.03660 0.08699 115 3PZ 0.00000 -0.08942 0.08942 -0.22247 0.05745 116 16 H 1S 0.00000 0.29836 0.08561 0.08561 -0.04240 117 2S 0.00000 -0.03114 0.01636 0.01636 0.09731 118 3PX 0.00000 -0.22247 -0.08942 -0.08942 -0.05745 119 3PY 0.20555 -0.03660 -0.07154 0.04263 0.08699 120 3PZ -0.20555 -0.03660 0.04263 -0.07154 0.08699 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 -0.20270 122 2S 0.00000 0.00000 0.00000 0.00000 -0.43723 123 2PX 0.00000 -0.16967 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 -0.16967 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.16967 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 4.27966 127 3PX 0.00000 0.51138 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.51138 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.51138 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.23404 131 4YY 0.00000 0.00000 0.00000 0.00000 -0.23404 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.23404 133 4XY 0.00000 0.00000 0.00000 0.01248 0.00000 134 4XZ 0.00000 0.00000 0.01248 0.00000 0.00000 135 4YZ 0.00000 0.01248 0.00000 0.00000 0.00000 91 92 93 94 95 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 1.91314 1.91314 1.91314 1.92354 1.92354 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 -0.08108 -0.08108 0.00000 -0.02141 0.08147 4 2PY 0.08108 0.00000 -0.08108 0.08126 -0.02220 5 2PZ 0.00000 0.08108 0.08108 -0.05985 -0.05927 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.41570 0.41570 0.00000 0.06191 -0.23565 8 3PY -0.41570 0.00000 0.41570 -0.23504 0.06421 9 3PZ 0.00000 -0.41570 -0.41570 0.17312 0.17144 10 4XX -0.06987 -0.06987 0.00000 -0.01647 0.06269 11 4YY 0.06987 0.00000 -0.06987 0.06253 -0.01708 12 4ZZ 0.00000 0.06987 0.06987 -0.04606 -0.04561 13 4XY 0.00000 0.21442 0.21442 -0.15265 -0.15116 14 4XZ 0.21442 0.00000 -0.21442 0.20724 -0.05661 15 4YZ -0.21442 -0.21442 0.00000 -0.05459 0.20778 16 2 H 1S -0.29294 0.00000 0.29294 -0.21444 0.05858 17 2S -0.03576 0.00000 0.03576 -0.00559 0.00153 18 3PX -0.18181 0.01724 -0.08639 0.02537 0.11562 19 3PY 0.12251 0.00000 -0.12251 0.25512 -0.06969 20 3PZ 0.08639 -0.01724 0.18181 -0.03694 -0.11246 21 3 H 1S 0.00000 -0.29294 -0.29294 0.15796 0.15642 22 2S 0.00000 -0.03576 -0.03576 0.00412 0.00408 23 3PX 0.01724 -0.18181 0.08639 -0.07893 0.08822 24 3PY -0.01724 0.08639 -0.18181 0.08745 -0.07978 25 3PZ 0.00000 0.12251 0.12251 -0.18791 -0.18609 26 4 H 1S 0.29294 0.29294 0.00000 0.05649 -0.21500 27 2S 0.03576 0.03576 0.00000 0.00147 -0.00560 28 3PX -0.12251 -0.12251 0.00000 -0.06720 0.25578 29 3PY 0.18181 -0.08639 0.01724 0.11586 0.02424 30 3PZ -0.08639 0.18181 -0.01724 -0.11282 -0.03584 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 0.08108 -0.08108 0.00000 0.02141 -0.08147 34 2PY -0.08108 0.00000 -0.08108 -0.08126 0.02220 35 2PZ 0.00000 -0.08108 -0.08108 -0.05985 -0.05927 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX -0.41570 0.41570 0.00000 -0.06191 0.23565 38 3PY 0.41570 0.00000 0.41570 0.23504 -0.06421 39 3PZ 0.00000 0.41570 0.41570 0.17312 0.17144 40 4XX -0.06987 0.06987 0.00000 -0.01647 0.06269 41 4YY 0.06987 0.00000 0.06987 0.06253 -0.01708 42 4ZZ 0.00000 -0.06987 -0.06987 -0.04606 -0.04561 43 4XY 0.00000 -0.21442 -0.21442 -0.15265 -0.15116 44 4XZ -0.21442 0.00000 -0.21442 -0.20724 0.05661 45 4YZ 0.21442 -0.21442 0.00000 0.05459 -0.20778 46 6 H 1S -0.29294 0.00000 -0.29294 -0.21444 0.05858 47 2S -0.03576 0.00000 -0.03576 -0.00559 0.00153 48 3PX 0.18181 0.01724 -0.08639 -0.02537 -0.11562 49 3PY -0.12251 0.00000 -0.12251 -0.25512 0.06969 50 3PZ 0.08639 0.01724 -0.18181 -0.03694 -0.11246 51 7 H 1S 0.00000 0.29294 0.29294 0.15796 0.15642 52 2S 0.00000 0.03576 0.03576 0.00412 0.00408 53 3PX -0.01724 -0.18181 0.08639 0.07893 -0.08822 54 3PY 0.01724 0.08639 -0.18181 -0.08745 0.07978 55 3PZ 0.00000 -0.12251 -0.12251 -0.18791 -0.18609 56 8 H 1S 0.29294 -0.29294 0.00000 0.05649 -0.21500 57 2S 0.03576 -0.03576 0.00000 0.00147 -0.00560 58 3PX 0.12251 -0.12251 0.00000 0.06720 -0.25578 59 3PY -0.18181 -0.08639 0.01724 -0.11586 -0.02424 60 3PZ -0.08639 -0.18181 0.01724 -0.11282 -0.03584 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 -0.08108 0.08108 0.00000 0.02141 -0.08147 64 2PY -0.08108 0.00000 0.08108 0.08126 -0.02220 65 2PZ 0.00000 -0.08108 0.08108 0.05985 0.05927 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.41570 -0.41570 0.00000 -0.06191 0.23565 68 3PY 0.41570 0.00000 -0.41570 -0.23504 0.06421 69 3PZ 0.00000 0.41570 -0.41570 -0.17312 -0.17144 70 4XX 0.06987 -0.06987 0.00000 -0.01647 0.06269 71 4YY -0.06987 0.00000 0.06987 0.06253 -0.01708 72 4ZZ 0.00000 0.06987 -0.06987 -0.04606 -0.04561 73 4XY 0.00000 -0.21442 0.21442 0.15265 0.15116 74 4XZ -0.21442 0.00000 0.21442 0.20724 -0.05661 75 4YZ -0.21442 0.21442 0.00000 0.05459 -0.20778 76 10 H 1S -0.29294 0.29294 0.00000 0.05649 -0.21500 77 2S -0.03576 0.03576 0.00000 0.00147 -0.00560 78 3PX -0.12251 0.12251 0.00000 0.06720 -0.25578 79 3PY -0.18181 -0.08639 -0.01724 0.11586 0.02424 80 3PZ -0.08639 -0.18181 -0.01724 0.11282 0.03584 81 11 H 1S 0.29294 0.00000 -0.29294 -0.21444 0.05858 82 2S 0.03576 0.00000 -0.03576 -0.00559 0.00153 83 3PX -0.18181 -0.01724 -0.08639 -0.02537 -0.11562 84 3PY -0.12251 0.00000 0.12251 0.25512 -0.06969 85 3PZ 0.08639 0.01724 0.18181 0.03694 0.11246 86 12 H 1S 0.00000 -0.29294 0.29294 0.15796 0.15642 87 2S 0.00000 -0.03576 0.03576 0.00412 0.00408 88 3PX 0.01724 0.18181 0.08639 0.07893 -0.08822 89 3PY 0.01724 0.08639 0.18181 0.08745 -0.07978 90 3PZ 0.00000 -0.12251 0.12251 0.18791 0.18609 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 0.08108 0.08108 0.00000 -0.02141 0.08147 94 2PY 0.08108 0.00000 0.08108 -0.08126 0.02220 95 2PZ 0.00000 0.08108 -0.08108 0.05985 0.05927 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.41570 -0.41570 0.00000 0.06191 -0.23565 98 3PY -0.41570 0.00000 -0.41570 0.23504 -0.06421 99 3PZ 0.00000 -0.41570 0.41570 -0.17312 -0.17144 100 4XX 0.06987 0.06987 0.00000 -0.01647 0.06269 101 4YY -0.06987 0.00000 -0.06987 0.06253 -0.01708 102 4ZZ 0.00000 -0.06987 0.06987 -0.04606 -0.04561 103 4XY 0.00000 0.21442 -0.21442 0.15265 0.15116 104 4XZ 0.21442 0.00000 0.21442 -0.20724 0.05661 105 4YZ 0.21442 0.21442 0.00000 -0.05459 0.20778 106 14 H 1S 0.29294 0.00000 0.29294 -0.21444 0.05858 107 2S 0.03576 0.00000 0.03576 -0.00559 0.00153 108 3PX 0.18181 -0.01724 -0.08639 0.02537 0.11562 109 3PY 0.12251 0.00000 0.12251 -0.25512 0.06969 110 3PZ 0.08639 -0.01724 -0.18181 0.03694 0.11246 111 15 H 1S 0.00000 0.29294 -0.29294 0.15796 0.15642 112 2S 0.00000 0.03576 -0.03576 0.00412 0.00408 113 3PX -0.01724 0.18181 0.08639 -0.07893 0.08822 114 3PY -0.01724 0.08639 0.18181 -0.08745 0.07978 115 3PZ 0.00000 0.12251 -0.12251 0.18791 0.18609 116 16 H 1S -0.29294 -0.29294 0.00000 0.05649 -0.21500 117 2S -0.03576 -0.03576 0.00000 0.00147 -0.00560 118 3PX 0.12251 0.12251 0.00000 -0.06720 0.25578 119 3PY 0.18181 -0.08639 -0.01724 -0.11586 -0.02424 120 3PZ -0.08639 0.18181 0.01724 0.11282 0.03584 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 0.02225 -0.08468 131 4YY 0.00000 0.00000 0.00000 -0.08446 0.02307 132 4ZZ 0.00000 0.00000 0.00000 0.06221 0.06161 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 -- 2.10500 2.10500 2.10500 2.21819 2.21819 1 1 C 1S 0.02155 0.02155 0.02155 0.00000 0.00000 2 2S -0.15410 -0.15410 -0.15410 0.00000 0.00000 3 2PX 0.04281 0.12191 0.12191 0.00000 -0.02476 4 2PY 0.12191 0.04281 0.12191 -0.02476 0.00000 5 2PZ 0.12191 0.12191 0.04281 0.02476 0.02476 6 3S -0.46444 -0.46444 -0.46444 0.00000 0.00000 7 3PX 0.04479 0.38657 0.38657 0.00000 0.36643 8 3PY 0.38657 0.04479 0.38657 0.36643 0.00000 9 3PZ 0.38657 0.38657 0.04479 -0.36643 -0.36643 10 4XX 0.24776 -0.11204 -0.11204 0.00000 -0.20749 11 4YY -0.11204 0.24776 -0.11204 -0.20749 0.00000 12 4ZZ -0.11204 -0.11204 0.24776 0.20749 0.20749 13 4XY -0.06256 -0.06256 -0.21913 -0.14447 -0.14447 14 4XZ -0.06256 -0.21913 -0.06256 0.14447 0.00000 15 4YZ -0.21913 -0.06256 -0.06256 0.00000 0.14447 16 2 H 1S -0.01157 -0.01194 -0.01157 -0.03242 0.00000 17 2S 0.04347 -0.16269 0.04347 0.31584 0.00000 18 3PX -0.06528 0.05825 -0.22432 -0.20770 -0.11904 19 3PY -0.16426 0.07210 -0.16426 -0.22241 0.00000 20 3PZ -0.22432 0.05825 -0.06528 -0.09612 0.11904 21 3 H 1S -0.01157 -0.01157 -0.01194 0.03242 0.03242 22 2S 0.04347 0.04347 -0.16269 -0.31584 -0.31584 23 3PX -0.06528 -0.22432 0.05825 0.20770 0.09612 24 3PY -0.22432 -0.06528 0.05825 0.09612 0.20770 25 3PZ -0.16426 -0.16426 0.07210 0.22241 0.22241 26 4 H 1S -0.01194 -0.01157 -0.01157 0.00000 -0.03242 27 2S -0.16269 0.04347 0.04347 0.00000 0.31584 28 3PX 0.07210 -0.16426 -0.16426 0.00000 -0.22241 29 3PY 0.05825 -0.06528 -0.22432 -0.11904 -0.20770 30 3PZ 0.05825 -0.22432 -0.06528 0.11904 -0.09612 31 5 C 1S -0.02155 -0.02155 0.02155 0.00000 0.00000 32 2S 0.15410 0.15410 -0.15410 0.00000 0.00000 33 2PX 0.04281 0.12191 -0.12191 0.00000 -0.02476 34 2PY 0.12191 0.04281 -0.12191 -0.02476 0.00000 35 2PZ -0.12191 -0.12191 0.04281 -0.02476 -0.02476 36 3S 0.46444 0.46444 -0.46444 0.00000 0.00000 37 3PX 0.04479 0.38657 -0.38657 0.00000 0.36643 38 3PY 0.38657 0.04479 -0.38657 0.36643 0.00000 39 3PZ -0.38657 -0.38657 0.04479 0.36643 0.36643 40 4XX -0.24776 0.11204 -0.11204 0.00000 0.20749 41 4YY 0.11204 -0.24776 -0.11204 0.20749 0.00000 42 4ZZ 0.11204 0.11204 0.24776 -0.20749 -0.20749 43 4XY 0.06256 0.06256 -0.21913 0.14447 0.14447 44 4XZ -0.06256 -0.21913 0.06256 0.14447 0.00000 45 4YZ -0.21913 -0.06256 0.06256 0.00000 0.14447 46 6 H 1S 0.01157 0.01194 -0.01157 0.03242 0.00000 47 2S -0.04347 0.16269 0.04347 -0.31584 0.00000 48 3PX -0.06528 0.05825 0.22432 -0.20770 -0.11904 49 3PY -0.16426 0.07210 0.16426 -0.22241 0.00000 50 3PZ 0.22432 -0.05825 -0.06528 0.09612 -0.11904 51 7 H 1S 0.01157 0.01157 -0.01194 -0.03242 -0.03242 52 2S -0.04347 -0.04347 -0.16269 0.31584 0.31584 53 3PX -0.06528 -0.22432 -0.05825 0.20770 0.09612 54 3PY -0.22432 -0.06528 -0.05825 0.09612 0.20770 55 3PZ 0.16426 0.16426 0.07210 -0.22241 -0.22241 56 8 H 1S 0.01194 0.01157 -0.01157 0.00000 0.03242 57 2S 0.16269 -0.04347 0.04347 0.00000 -0.31584 58 3PX 0.07210 -0.16426 0.16426 0.00000 -0.22241 59 3PY 0.05825 -0.06528 0.22432 -0.11904 -0.20770 60 3PZ -0.05825 0.22432 -0.06528 -0.11904 0.09612 61 9 C 1S -0.02155 0.02155 -0.02155 0.00000 0.00000 62 2S 0.15410 -0.15410 0.15410 0.00000 0.00000 63 2PX 0.04281 -0.12191 0.12191 0.00000 0.02476 64 2PY -0.12191 0.04281 -0.12191 0.02476 0.00000 65 2PZ 0.12191 -0.12191 0.04281 0.02476 -0.02476 66 3S 0.46444 -0.46444 0.46444 0.00000 0.00000 67 3PX 0.04479 -0.38657 0.38657 0.00000 -0.36643 68 3PY -0.38657 0.04479 -0.38657 -0.36643 0.00000 69 3PZ 0.38657 -0.38657 0.04479 -0.36643 0.36643 70 4XX -0.24776 -0.11204 0.11204 0.00000 -0.20749 71 4YY 0.11204 0.24776 0.11204 0.20749 0.00000 72 4ZZ 0.11204 -0.11204 -0.24776 -0.20749 0.20749 73 4XY -0.06256 0.06256 -0.21913 -0.14447 0.14447 74 4XZ 0.06256 -0.21913 0.06256 -0.14447 0.00000 75 4YZ -0.21913 0.06256 -0.06256 0.00000 -0.14447 76 10 H 1S 0.01194 -0.01157 0.01157 0.00000 -0.03242 77 2S 0.16269 0.04347 -0.04347 0.00000 0.31584 78 3PX 0.07210 0.16426 -0.16426 0.00000 0.22241 79 3PY -0.05825 -0.06528 0.22432 0.11904 -0.20770 80 3PZ 0.05825 0.22432 -0.06528 0.11904 0.09612 81 11 H 1S 0.01157 -0.01194 0.01157 0.03242 0.00000 82 2S -0.04347 -0.16269 -0.04347 -0.31584 0.00000 83 3PX -0.06528 -0.05825 -0.22432 -0.20770 0.11904 84 3PY 0.16426 0.07210 0.16426 0.22241 0.00000 85 3PZ -0.22432 -0.05825 -0.06528 -0.09612 -0.11904 86 12 H 1S 0.01157 -0.01157 0.01194 -0.03242 0.03242 87 2S -0.04347 0.04347 0.16269 0.31584 -0.31584 88 3PX -0.06528 0.22432 0.05825 0.20770 -0.09612 89 3PY 0.22432 -0.06528 -0.05825 -0.09612 0.20770 90 3PZ -0.16426 0.16426 0.07210 0.22241 -0.22241 91 13 C 1S 0.02155 -0.02155 -0.02155 0.00000 0.00000 92 2S -0.15410 0.15410 0.15410 0.00000 0.00000 93 2PX 0.04281 -0.12191 -0.12191 0.00000 0.02476 94 2PY -0.12191 0.04281 0.12191 0.02476 0.00000 95 2PZ -0.12191 0.12191 0.04281 -0.02476 0.02476 96 3S -0.46444 0.46444 0.46444 0.00000 0.00000 97 3PX 0.04479 -0.38657 -0.38657 0.00000 -0.36643 98 3PY -0.38657 0.04479 0.38657 -0.36643 0.00000 99 3PZ -0.38657 0.38657 0.04479 0.36643 -0.36643 100 4XX 0.24776 0.11204 0.11204 0.00000 0.20749 101 4YY -0.11204 -0.24776 0.11204 -0.20749 0.00000 102 4ZZ -0.11204 0.11204 -0.24776 0.20749 -0.20749 103 4XY 0.06256 -0.06256 -0.21913 0.14447 -0.14447 104 4XZ 0.06256 -0.21913 -0.06256 -0.14447 0.00000 105 4YZ -0.21913 0.06256 0.06256 0.00000 -0.14447 106 14 H 1S -0.01157 0.01194 0.01157 -0.03242 0.00000 107 2S 0.04347 0.16269 -0.04347 0.31584 0.00000 108 3PX -0.06528 -0.05825 0.22432 -0.20770 0.11904 109 3PY 0.16426 0.07210 -0.16426 0.22241 0.00000 110 3PZ 0.22432 0.05825 -0.06528 0.09612 0.11904 111 15 H 1S -0.01157 0.01157 0.01194 0.03242 -0.03242 112 2S 0.04347 -0.04347 0.16269 -0.31584 0.31584 113 3PX -0.06528 0.22432 -0.05825 0.20770 -0.09612 114 3PY 0.22432 -0.06528 0.05825 -0.09612 0.20770 115 3PZ 0.16426 -0.16426 0.07210 -0.22241 0.22241 116 16 H 1S -0.01194 0.01157 0.01157 0.00000 0.03242 117 2S -0.16269 -0.04347 -0.04347 0.00000 -0.31584 118 3PX 0.07210 0.16426 0.16426 0.00000 0.22241 119 3PY -0.05825 -0.06528 -0.22432 0.11904 -0.20770 120 3PZ -0.05825 -0.22432 -0.06528 -0.11904 -0.09612 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 0.03712 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.03712 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.03712 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 1.48590 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 1.48590 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 1.48590 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 0.45543 0.00000 0.00000 134 4XZ 0.00000 0.45543 0.00000 0.00000 0.00000 135 4YZ 0.45543 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 (T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21819 2.40716 2.40716 2.44137 2.44137 1 1 C 1S 0.00000 0.00000 0.00000 -0.03644 -0.03644 2 2S 0.00000 0.00000 0.00000 -0.36437 -0.36437 3 2PX -0.02476 0.06156 0.08262 -0.01290 -0.04684 4 2PY 0.02476 -0.10233 0.01200 -0.04684 -0.01290 5 2PZ 0.00000 0.04077 -0.09462 -0.04684 -0.04684 6 3S 0.00000 0.00000 0.00000 1.11409 1.11409 7 3PX 0.36643 0.13421 0.18013 -0.78751 -0.18068 8 3PY -0.36643 -0.22310 0.02616 -0.18068 -0.78751 9 3PZ 0.00000 0.08889 -0.20629 -0.18068 -0.18068 10 4XX -0.20749 0.00121 0.00162 0.07434 0.02588 11 4YY 0.20749 -0.00200 0.00023 0.02588 0.07434 12 4ZZ 0.00000 0.00080 -0.00185 0.02588 0.02588 13 4XY 0.00000 0.07933 -0.18409 0.11799 0.11799 14 4XZ -0.14447 -0.19909 0.02335 0.11799 -0.10535 15 4YZ 0.14447 0.11976 0.16074 -0.10535 0.11799 16 2 H 1S 0.03242 0.04572 -0.00536 -0.06201 -0.10590 17 2S -0.31584 -0.27362 0.03209 0.10718 -0.30661 18 3PX 0.09612 0.09916 -0.24823 0.22218 0.17854 19 3PY 0.22241 0.01884 -0.00221 0.08931 0.23127 20 3PZ 0.20770 0.15390 0.21856 -0.08744 0.17854 21 3 H 1S 0.00000 -0.01822 0.04228 -0.06201 -0.06201 22 2S 0.00000 0.10902 -0.25301 0.10718 0.10718 23 3PX -0.11904 -0.26623 0.02400 0.22218 -0.08744 24 3PY 0.11904 0.16539 0.21000 -0.08744 0.22218 25 3PZ 0.00000 -0.00751 0.01742 0.08931 0.08931 26 4 H 1S -0.03242 -0.02751 -0.03692 -0.10590 -0.06201 27 2S 0.31584 0.16460 0.22092 -0.30661 0.10718 28 3PX -0.22241 -0.01133 -0.01521 0.23127 0.08931 29 3PY -0.09612 0.11233 -0.24256 0.17854 0.22218 30 3PZ -0.20770 -0.26456 0.03824 0.17854 -0.08744 31 5 C 1S 0.00000 0.00000 0.00000 0.03644 0.03644 32 2S 0.00000 0.00000 0.00000 0.36437 0.36437 33 2PX 0.02476 -0.06156 -0.08262 -0.01290 -0.04684 34 2PY -0.02476 0.10233 -0.01200 -0.04684 -0.01290 35 2PZ 0.00000 0.04077 -0.09462 0.04684 0.04684 36 3S 0.00000 0.00000 0.00000 -1.11409 -1.11409 37 3PX -0.36643 -0.13421 -0.18013 -0.78751 -0.18068 38 3PY 0.36643 0.22310 -0.02616 -0.18068 -0.78751 39 3PZ 0.00000 0.08889 -0.20629 0.18068 0.18068 40 4XX -0.20749 0.00121 0.00162 -0.07434 -0.02588 41 4YY 0.20749 -0.00200 0.00023 -0.02588 -0.07434 42 4ZZ 0.00000 0.00080 -0.00185 -0.02588 -0.02588 43 4XY 0.00000 0.07933 -0.18409 -0.11799 -0.11799 44 4XZ 0.14447 0.19909 -0.02335 0.11799 -0.10535 45 4YZ -0.14447 -0.11976 -0.16074 -0.10535 0.11799 46 6 H 1S 0.03242 0.04572 -0.00536 0.06201 0.10590 47 2S -0.31584 -0.27362 0.03209 -0.10718 0.30661 48 3PX -0.09612 -0.09916 0.24823 0.22218 0.17854 49 3PY -0.22241 -0.01884 0.00221 0.08931 0.23127 50 3PZ 0.20770 0.15390 0.21856 0.08744 -0.17854 51 7 H 1S 0.00000 -0.01822 0.04228 0.06201 0.06201 52 2S 0.00000 0.10902 -0.25301 -0.10718 -0.10718 53 3PX 0.11904 0.26623 -0.02400 0.22218 -0.08744 54 3PY -0.11904 -0.16539 -0.21000 -0.08744 0.22218 55 3PZ 0.00000 -0.00751 0.01742 -0.08931 -0.08931 56 8 H 1S -0.03242 -0.02751 -0.03692 0.10590 0.06201 57 2S 0.31584 0.16460 0.22092 0.30661 -0.10718 58 3PX 0.22241 0.01133 0.01521 0.23127 0.08931 59 3PY 0.09612 -0.11233 0.24256 0.17854 0.22218 60 3PZ -0.20770 -0.26456 0.03824 -0.17854 0.08744 61 9 C 1S 0.00000 0.00000 0.00000 0.03644 -0.03644 62 2S 0.00000 0.00000 0.00000 0.36437 -0.36437 63 2PX -0.02476 -0.06156 -0.08262 -0.01290 0.04684 64 2PY -0.02476 -0.10233 0.01200 0.04684 -0.01290 65 2PZ 0.00000 -0.04077 0.09462 -0.04684 0.04684 66 3S 0.00000 0.00000 0.00000 -1.11409 1.11409 67 3PX 0.36643 -0.13421 -0.18013 -0.78751 0.18068 68 3PY 0.36643 -0.22310 0.02616 0.18068 -0.78751 69 3PZ 0.00000 -0.08889 0.20629 -0.18068 0.18068 70 4XX 0.20749 0.00121 0.00162 -0.07434 0.02588 71 4YY -0.20749 -0.00200 0.00023 -0.02588 0.07434 72 4ZZ 0.00000 0.00080 -0.00185 -0.02588 0.02588 73 4XY 0.00000 -0.07933 0.18409 0.11799 -0.11799 74 4XZ 0.14447 -0.19909 0.02335 -0.11799 -0.10535 75 4YZ 0.14447 -0.11976 -0.16074 -0.10535 -0.11799 76 10 H 1S 0.03242 -0.02751 -0.03692 0.10590 -0.06201 77 2S -0.31584 0.16460 0.22092 0.30661 0.10718 78 3PX -0.22241 0.01133 0.01521 0.23127 -0.08931 79 3PY 0.09612 0.11233 -0.24256 -0.17854 0.22218 80 3PZ -0.20770 0.26456 -0.03824 0.17854 0.08744 81 11 H 1S -0.03242 0.04572 -0.00536 0.06201 -0.10590 82 2S 0.31584 -0.27362 0.03209 -0.10718 -0.30661 83 3PX 0.09612 -0.09916 0.24823 0.22218 -0.17854 84 3PY -0.22241 0.01884 -0.00221 -0.08931 0.23127 85 3PZ 0.20770 -0.15390 -0.21856 -0.08744 -0.17854 86 12 H 1S 0.00000 -0.01822 0.04228 0.06201 -0.06201 87 2S 0.00000 0.10902 -0.25301 -0.10718 0.10718 88 3PX -0.11904 0.26623 -0.02400 0.22218 0.08744 89 3PY -0.11904 0.16539 0.21000 0.08744 0.22218 90 3PZ 0.00000 0.00751 -0.01742 0.08931 -0.08931 91 13 C 1S 0.00000 0.00000 0.00000 -0.03644 0.03644 92 2S 0.00000 0.00000 0.00000 -0.36437 0.36437 93 2PX 0.02476 0.06156 0.08262 -0.01290 0.04684 94 2PY 0.02476 0.10233 -0.01200 0.04684 -0.01290 95 2PZ 0.00000 -0.04077 0.09462 0.04684 -0.04684 96 3S 0.00000 0.00000 0.00000 1.11409 -1.11409 97 3PX -0.36643 0.13421 0.18013 -0.78751 0.18068 98 3PY -0.36643 0.22310 -0.02616 0.18068 -0.78751 99 3PZ 0.00000 -0.08889 0.20629 0.18068 -0.18068 100 4XX 0.20749 0.00121 0.00162 0.07434 -0.02588 101 4YY -0.20749 -0.00200 0.00023 0.02588 -0.07434 102 4ZZ 0.00000 0.00080 -0.00185 0.02588 -0.02588 103 4XY 0.00000 -0.07933 0.18409 -0.11799 0.11799 104 4XZ -0.14447 0.19909 -0.02335 -0.11799 -0.10535 105 4YZ -0.14447 0.11976 0.16074 -0.10535 -0.11799 106 14 H 1S -0.03242 0.04572 -0.00536 -0.06201 0.10590 107 2S 0.31584 -0.27362 0.03209 0.10718 0.30661 108 3PX -0.09612 0.09916 -0.24823 0.22218 -0.17854 109 3PY 0.22241 -0.01884 0.00221 -0.08931 0.23127 110 3PZ 0.20770 -0.15390 -0.21856 0.08744 0.17854 111 15 H 1S 0.00000 -0.01822 0.04228 -0.06201 0.06201 112 2S 0.00000 0.10902 -0.25301 0.10718 -0.10718 113 3PX 0.11904 -0.26623 0.02400 0.22218 0.08744 114 3PY 0.11904 -0.16539 -0.21000 0.08744 0.22218 115 3PZ 0.00000 0.00751 -0.01742 -0.08931 0.08931 116 16 H 1S 0.03242 -0.02751 -0.03692 -0.10590 0.06201 117 2S -0.31584 0.16460 0.22092 -0.30661 -0.10718 118 3PX 0.22241 -0.01133 -0.01521 0.23127 -0.08931 119 3PY -0.09612 -0.11233 0.24256 -0.17854 0.22218 120 3PZ -0.20770 0.26456 -0.03824 -0.17854 -0.08744 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 -0.08554 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.08554 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 -0.71768 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.71768 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 -0.32686 -0.43870 0.00000 0.00000 131 4YY 0.00000 0.54335 -0.06372 0.00000 0.00000 132 4ZZ 0.00000 -0.21650 0.50241 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 -0.60834 135 4YZ 0.00000 0.00000 0.00000 -0.60834 0.00000 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44137 2.47225 2.47832 2.47832 2.47832 1 1 C 1S -0.03644 -0.01235 0.02499 0.02499 0.02499 2 2S -0.36437 0.01409 -0.08713 -0.08713 -0.08713 3 2PX -0.04684 0.01474 0.00599 0.06451 0.06451 4 2PY -0.04684 0.01474 0.06451 0.00599 0.06451 5 2PZ -0.01290 0.01474 0.06451 0.06451 0.00599 6 3S 1.11409 0.13520 -0.52889 -0.52889 -0.52889 7 3PX -0.18068 0.17037 -0.00846 -0.01725 -0.01725 8 3PY -0.18068 0.17037 -0.01725 -0.00846 -0.01725 9 3PZ -0.78751 0.17037 -0.01725 -0.01725 -0.00846 10 4XX 0.02588 -0.01469 0.18739 -0.08168 -0.08168 11 4YY 0.02588 -0.01469 -0.08168 0.18739 -0.08168 12 4ZZ 0.07434 -0.01469 -0.08168 -0.08168 0.18739 13 4XY -0.10535 0.16343 -0.23939 -0.23939 -0.13845 14 4XZ 0.11799 0.16343 -0.23939 -0.13845 -0.23939 15 4YZ 0.11799 0.16343 -0.13845 -0.23939 -0.23939 16 2 H 1S -0.06201 0.02087 0.01537 -0.03166 0.01537 17 2S 0.10718 -0.08892 0.09130 0.14870 0.09130 18 3PX -0.08744 -0.11393 -0.06841 0.09138 0.15118 19 3PY 0.08931 -0.26790 0.22011 0.20718 0.22011 20 3PZ 0.22218 -0.11393 0.15118 0.09138 -0.06841 21 3 H 1S -0.10590 0.02087 0.01537 0.01537 -0.03166 22 2S -0.30661 -0.08892 0.09130 0.09130 0.14870 23 3PX 0.17854 -0.11393 -0.06841 0.15118 0.09138 24 3PY 0.17854 -0.11393 0.15118 -0.06841 0.09138 25 3PZ 0.23127 -0.26790 0.22011 0.22011 0.20718 26 4 H 1S -0.06201 0.02087 -0.03166 0.01537 0.01537 27 2S 0.10718 -0.08892 0.14870 0.09130 0.09130 28 3PX 0.08931 -0.26790 0.20718 0.22011 0.22011 29 3PY -0.08744 -0.11393 0.09138 -0.06841 0.15118 30 3PZ 0.22218 -0.11393 0.09138 0.15118 -0.06841 31 5 C 1S -0.03644 -0.01235 -0.02499 -0.02499 0.02499 32 2S -0.36437 0.01409 0.08713 0.08713 -0.08713 33 2PX 0.04684 -0.01474 0.00599 0.06451 -0.06451 34 2PY 0.04684 -0.01474 0.06451 0.00599 -0.06451 35 2PZ -0.01290 0.01474 -0.06451 -0.06451 0.00599 36 3S 1.11409 0.13520 0.52889 0.52889 -0.52889 37 3PX 0.18068 -0.17037 -0.00846 -0.01725 0.01725 38 3PY 0.18068 -0.17037 -0.01725 -0.00846 0.01725 39 3PZ -0.78751 0.17037 0.01725 0.01725 -0.00846 40 4XX 0.02588 -0.01469 -0.18739 0.08168 -0.08168 41 4YY 0.02588 -0.01469 0.08168 -0.18739 -0.08168 42 4ZZ 0.07434 -0.01469 0.08168 0.08168 0.18739 43 4XY -0.10535 0.16343 0.23939 0.23939 -0.13845 44 4XZ -0.11799 -0.16343 -0.23939 -0.13845 0.23939 45 4YZ -0.11799 -0.16343 -0.13845 -0.23939 0.23939 46 6 H 1S -0.06201 0.02087 -0.01537 0.03166 0.01537 47 2S 0.10718 -0.08892 -0.09130 -0.14870 0.09130 48 3PX 0.08744 0.11393 -0.06841 0.09138 -0.15118 49 3PY -0.08931 0.26790 0.22011 0.20718 -0.22011 50 3PZ 0.22218 -0.11393 -0.15118 -0.09138 -0.06841 51 7 H 1S -0.10590 0.02087 -0.01537 -0.01537 -0.03166 52 2S -0.30661 -0.08892 -0.09130 -0.09130 0.14870 53 3PX -0.17854 0.11393 -0.06841 0.15118 -0.09138 54 3PY -0.17854 0.11393 0.15118 -0.06841 -0.09138 55 3PZ 0.23127 -0.26790 -0.22011 -0.22011 0.20718 56 8 H 1S -0.06201 0.02087 0.03166 -0.01537 0.01537 57 2S 0.10718 -0.08892 -0.14870 -0.09130 0.09130 58 3PX -0.08931 0.26790 0.20718 0.22011 -0.22011 59 3PY 0.08744 0.11393 0.09138 -0.06841 -0.15118 60 3PZ 0.22218 -0.11393 -0.09138 -0.15118 -0.06841 61 9 C 1S 0.03644 -0.01235 -0.02499 0.02499 -0.02499 62 2S 0.36437 0.01409 0.08713 -0.08713 0.08713 63 2PX -0.04684 -0.01474 0.00599 -0.06451 0.06451 64 2PY 0.04684 0.01474 -0.06451 0.00599 -0.06451 65 2PZ -0.01290 -0.01474 0.06451 -0.06451 0.00599 66 3S -1.11409 0.13520 0.52889 -0.52889 0.52889 67 3PX -0.18068 -0.17037 -0.00846 0.01725 -0.01725 68 3PY 0.18068 0.17037 0.01725 -0.00846 0.01725 69 3PZ -0.78751 -0.17037 -0.01725 0.01725 -0.00846 70 4XX -0.02588 -0.01469 -0.18739 -0.08168 0.08168 71 4YY -0.02588 -0.01469 0.08168 0.18739 0.08168 72 4ZZ -0.07434 -0.01469 0.08168 -0.08168 -0.18739 73 4XY -0.10535 -0.16343 -0.23939 0.23939 -0.13845 74 4XZ -0.11799 0.16343 0.23939 -0.13845 0.23939 75 4YZ 0.11799 -0.16343 -0.13845 0.23939 -0.23939 76 10 H 1S 0.06201 0.02087 0.03166 0.01537 -0.01537 77 2S -0.10718 -0.08892 -0.14870 0.09130 -0.09130 78 3PX 0.08931 0.26790 0.20718 -0.22011 0.22011 79 3PY 0.08744 -0.11393 -0.09138 -0.06841 -0.15118 80 3PZ 0.22218 0.11393 0.09138 -0.15118 -0.06841 81 11 H 1S 0.06201 0.02087 -0.01537 -0.03166 -0.01537 82 2S -0.10718 -0.08892 -0.09130 0.14870 -0.09130 83 3PX -0.08744 0.11393 -0.06841 -0.09138 0.15118 84 3PY -0.08931 -0.26790 -0.22011 0.20718 -0.22011 85 3PZ 0.22218 0.11393 0.15118 -0.09138 -0.06841 86 12 H 1S 0.10590 0.02087 -0.01537 0.01537 0.03166 87 2S 0.30661 -0.08892 -0.09130 0.09130 -0.14870 88 3PX 0.17854 0.11393 -0.06841 -0.15118 0.09138 89 3PY -0.17854 -0.11393 -0.15118 -0.06841 -0.09138 90 3PZ 0.23127 0.26790 0.22011 -0.22011 0.20718 91 13 C 1S 0.03644 -0.01235 0.02499 -0.02499 -0.02499 92 2S 0.36437 0.01409 -0.08713 0.08713 0.08713 93 2PX 0.04684 0.01474 0.00599 -0.06451 -0.06451 94 2PY -0.04684 -0.01474 -0.06451 0.00599 0.06451 95 2PZ -0.01290 -0.01474 -0.06451 0.06451 0.00599 96 3S -1.11409 0.13520 -0.52889 0.52889 0.52889 97 3PX 0.18068 0.17037 -0.00846 0.01725 0.01725 98 3PY -0.18068 -0.17037 0.01725 -0.00846 -0.01725 99 3PZ -0.78751 -0.17037 0.01725 -0.01725 -0.00846 100 4XX -0.02588 -0.01469 0.18739 0.08168 0.08168 101 4YY -0.02588 -0.01469 -0.08168 -0.18739 0.08168 102 4ZZ -0.07434 -0.01469 -0.08168 0.08168 -0.18739 103 4XY -0.10535 -0.16343 0.23939 -0.23939 -0.13845 104 4XZ 0.11799 -0.16343 0.23939 -0.13845 -0.23939 105 4YZ -0.11799 0.16343 -0.13845 0.23939 0.23939 106 14 H 1S 0.06201 0.02087 0.01537 0.03166 -0.01537 107 2S -0.10718 -0.08892 0.09130 -0.14870 -0.09130 108 3PX 0.08744 -0.11393 -0.06841 -0.09138 -0.15118 109 3PY 0.08931 0.26790 -0.22011 0.20718 0.22011 110 3PZ 0.22218 0.11393 -0.15118 0.09138 -0.06841 111 15 H 1S 0.10590 0.02087 0.01537 -0.01537 0.03166 112 2S 0.30661 -0.08892 0.09130 -0.09130 -0.14870 113 3PX -0.17854 -0.11393 -0.06841 -0.15118 -0.09138 114 3PY 0.17854 0.11393 -0.15118 -0.06841 0.09138 115 3PZ 0.23127 0.26790 -0.22011 0.22011 0.20718 116 16 H 1S 0.06201 0.02087 -0.03166 -0.01537 -0.01537 117 2S -0.10718 -0.08892 0.14870 -0.09130 -0.09130 118 3PX -0.08931 -0.26790 0.20718 -0.22011 -0.22011 119 3PY -0.08744 0.11393 -0.09138 -0.06841 0.15118 120 3PZ 0.22218 0.11393 -0.09138 0.15118 -0.06841 121 17 N 1S 0.00000 -0.01242 0.00000 0.00000 0.00000 122 2S 0.00000 -0.08179 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.04898 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.04898 0.00000 125 2PZ -0.08554 0.00000 0.00000 0.00000 0.04898 126 3S 0.00000 0.72400 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.73229 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.73229 0.00000 129 3PZ -0.71768 0.00000 0.00000 0.00000 0.73229 130 4XX 0.00000 -0.09007 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.09007 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.09007 0.00000 0.00000 0.00000 133 4XY -0.60834 0.00000 0.00000 0.00000 0.47022 134 4XZ 0.00000 0.00000 0.00000 0.47022 0.00000 135 4YZ 0.00000 0.00000 0.47022 0.00000 0.00000 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66402 2.66402 2.66402 2.71254 2.71254 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 -0.01858 0.00000 -0.01858 0.00943 -0.05728 4 2PY 0.00000 -0.01858 0.01858 0.04489 0.03680 5 2PZ 0.01858 0.01858 0.00000 -0.05432 0.02047 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.40056 0.00000 0.40056 0.00048 -0.00292 8 3PY 0.00000 0.40056 -0.40056 0.00229 0.00188 9 3PZ -0.40056 -0.40056 0.00000 -0.00277 0.00104 10 4XX 0.28896 0.00000 0.28896 -0.07466 0.45353 11 4YY 0.00000 0.28896 -0.28896 -0.35544 -0.29142 12 4ZZ -0.28896 -0.28896 0.00000 0.43010 -0.16210 13 4XY -0.09502 -0.09502 0.00000 0.00354 -0.00134 14 4XZ 0.00000 0.09502 -0.09502 -0.00293 -0.00240 15 4YZ 0.09502 0.00000 0.09502 -0.00061 0.00374 16 2 H 1S 0.00000 0.03603 -0.03603 -0.00412 -0.00338 17 2S 0.00000 0.26854 -0.26854 0.05482 0.04495 18 3PX -0.29884 -0.11134 -0.19245 -0.00709 -0.23712 19 3PY 0.00000 0.11173 -0.11173 -0.12810 -0.10503 20 3PZ 0.29884 0.19245 0.11134 -0.23391 0.03952 21 3 H 1S -0.03603 -0.03603 0.00000 0.00499 -0.00188 22 2S -0.26854 -0.26854 0.00000 -0.06634 0.02500 23 3PX -0.19245 0.11134 -0.29884 0.08273 -0.22233 24 3PY 0.11134 -0.19245 0.29884 0.20890 0.11242 25 3PZ -0.11173 -0.11173 0.00000 0.15501 -0.05842 26 4 H 1S 0.03603 0.00000 0.03603 -0.00087 0.00526 27 2S 0.26854 0.00000 0.26854 0.01152 -0.06995 28 3PX 0.11173 0.00000 0.11173 -0.02691 0.16346 29 3PY -0.11134 -0.29884 0.19245 0.15118 0.18281 30 3PZ 0.19245 0.29884 -0.11134 -0.20181 0.12470 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 -0.01858 0.00000 0.01858 -0.00943 0.05728 34 2PY 0.00000 -0.01858 -0.01858 -0.04489 -0.03680 35 2PZ -0.01858 -0.01858 0.00000 -0.05432 0.02047 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.40056 0.00000 -0.40056 -0.00048 0.00292 38 3PY 0.00000 0.40056 0.40056 -0.00229 -0.00188 39 3PZ 0.40056 0.40056 0.00000 -0.00277 0.00104 40 4XX -0.28896 0.00000 0.28896 -0.07466 0.45353 41 4YY 0.00000 -0.28896 -0.28896 -0.35544 -0.29142 42 4ZZ 0.28896 0.28896 0.00000 0.43010 -0.16210 43 4XY 0.09502 0.09502 0.00000 0.00354 -0.00134 44 4XZ 0.00000 0.09502 0.09502 0.00293 0.00240 45 4YZ 0.09502 0.00000 -0.09502 0.00061 -0.00374 46 6 H 1S 0.00000 -0.03603 -0.03603 -0.00412 -0.00338 47 2S 0.00000 -0.26854 -0.26854 0.05482 0.04495 48 3PX -0.29884 -0.11134 0.19245 0.00709 0.23712 49 3PY 0.00000 0.11173 0.11173 0.12810 0.10503 50 3PZ -0.29884 -0.19245 0.11134 -0.23391 0.03952 51 7 H 1S 0.03603 0.03603 0.00000 0.00499 -0.00188 52 2S 0.26854 0.26854 0.00000 -0.06634 0.02500 53 3PX -0.19245 0.11134 0.29884 -0.08273 0.22233 54 3PY 0.11134 -0.19245 -0.29884 -0.20890 -0.11242 55 3PZ 0.11173 0.11173 0.00000 0.15501 -0.05842 56 8 H 1S -0.03603 0.00000 0.03603 -0.00087 0.00526 57 2S -0.26854 0.00000 0.26854 0.01152 -0.06995 58 3PX 0.11173 0.00000 -0.11173 0.02691 -0.16346 59 3PY -0.11134 -0.29884 -0.19245 -0.15118 -0.18281 60 3PZ -0.19245 -0.29884 -0.11134 -0.20181 0.12470 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 0.01858 0.00000 -0.01858 -0.00943 0.05728 64 2PY 0.00000 0.01858 -0.01858 0.04489 0.03680 65 2PZ -0.01858 0.01858 0.00000 0.05432 -0.02047 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -0.40056 0.00000 0.40056 -0.00048 0.00292 68 3PY 0.00000 -0.40056 0.40056 0.00229 0.00188 69 3PZ 0.40056 -0.40056 0.00000 0.00277 -0.00104 70 4XX 0.28896 0.00000 -0.28896 -0.07466 0.45353 71 4YY 0.00000 -0.28896 0.28896 -0.35544 -0.29142 72 4ZZ -0.28896 0.28896 0.00000 0.43010 -0.16210 73 4XY 0.09502 -0.09502 0.00000 -0.00354 0.00134 74 4XZ 0.00000 -0.09502 0.09502 -0.00293 -0.00240 75 4YZ -0.09502 0.00000 0.09502 0.00061 -0.00374 76 10 H 1S 0.03603 0.00000 -0.03603 -0.00087 0.00526 77 2S 0.26854 0.00000 -0.26854 0.01152 -0.06995 78 3PX -0.11173 0.00000 0.11173 0.02691 -0.16346 79 3PY -0.11134 0.29884 -0.19245 0.15118 0.18281 80 3PZ -0.19245 0.29884 -0.11134 0.20181 -0.12470 81 11 H 1S 0.00000 -0.03603 0.03603 -0.00412 -0.00338 82 2S 0.00000 -0.26854 0.26854 0.05482 0.04495 83 3PX 0.29884 -0.11134 -0.19245 0.00709 0.23712 84 3PY 0.00000 -0.11173 0.11173 -0.12810 -0.10503 85 3PZ -0.29884 0.19245 0.11134 0.23391 -0.03952 86 12 H 1S -0.03603 0.03603 0.00000 0.00499 -0.00188 87 2S -0.26854 0.26854 0.00000 -0.06634 0.02500 88 3PX 0.19245 0.11134 -0.29884 -0.08273 0.22233 89 3PY 0.11134 0.19245 -0.29884 0.20890 0.11242 90 3PZ 0.11173 -0.11173 0.00000 -0.15501 0.05842 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 0.01858 0.00000 0.01858 0.00943 -0.05728 94 2PY 0.00000 0.01858 0.01858 -0.04489 -0.03680 95 2PZ 0.01858 -0.01858 0.00000 0.05432 -0.02047 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.40056 0.00000 -0.40056 0.00048 -0.00292 98 3PY 0.00000 -0.40056 -0.40056 -0.00229 -0.00188 99 3PZ -0.40056 0.40056 0.00000 0.00277 -0.00104 100 4XX -0.28896 0.00000 -0.28896 -0.07466 0.45353 101 4YY 0.00000 0.28896 0.28896 -0.35544 -0.29142 102 4ZZ 0.28896 -0.28896 0.00000 0.43010 -0.16210 103 4XY -0.09502 0.09502 0.00000 -0.00354 0.00134 104 4XZ 0.00000 -0.09502 -0.09502 0.00293 0.00240 105 4YZ -0.09502 0.00000 -0.09502 -0.00061 0.00374 106 14 H 1S 0.00000 0.03603 0.03603 -0.00412 -0.00338 107 2S 0.00000 0.26854 0.26854 0.05482 0.04495 108 3PX 0.29884 -0.11134 0.19245 -0.00709 -0.23712 109 3PY 0.00000 -0.11173 -0.11173 0.12810 0.10503 110 3PZ 0.29884 -0.19245 0.11134 0.23391 -0.03952 111 15 H 1S 0.03603 -0.03603 0.00000 0.00499 -0.00188 112 2S 0.26854 -0.26854 0.00000 -0.06634 0.02500 113 3PX 0.19245 0.11134 0.29884 0.08273 -0.22233 114 3PY 0.11134 0.19245 0.29884 -0.20890 -0.11242 115 3PZ -0.11173 0.11173 0.00000 -0.15501 0.05842 116 16 H 1S -0.03603 0.00000 -0.03603 -0.00087 0.00526 117 2S -0.26854 0.00000 -0.26854 0.01152 -0.06995 118 3PX -0.11173 0.00000 -0.11173 -0.02691 0.16346 119 3PY -0.11134 0.29884 0.19245 -0.15118 -0.18281 120 3PZ 0.19245 -0.29884 -0.11134 0.20181 -0.12470 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 -0.07559 0.45917 131 4YY 0.00000 0.00000 0.00000 -0.35985 -0.29505 132 4ZZ 0.00000 0.00000 0.00000 0.43544 -0.16412 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 -- 2.75260 2.75260 2.75260 2.95975 3.03756 1 1 C 1S 0.03275 0.03275 0.03275 -0.06186 -0.05673 2 2S -0.21304 -0.21304 -0.21304 0.46594 0.44388 3 2PX 0.00291 0.06601 0.06601 0.11952 0.18702 4 2PY 0.06601 0.06601 0.00291 0.11952 0.18702 5 2PZ 0.06601 0.00291 0.06601 0.11952 0.03552 6 3S -0.40195 -0.40195 -0.40195 0.42219 0.38480 7 3PX -0.12222 0.12580 0.12580 0.05535 0.18540 8 3PY 0.12580 0.12580 -0.12222 0.05535 0.18540 9 3PZ 0.12580 -0.12222 0.12580 0.05535 0.13523 10 4XX -0.33326 0.21328 0.21328 -0.04686 -0.03519 11 4YY 0.21328 0.21328 -0.33326 -0.04686 -0.03519 12 4ZZ 0.21328 -0.33326 0.21328 -0.04686 -0.12599 13 4XY -0.07685 -0.09494 -0.07685 -0.16232 -0.11970 14 4XZ -0.07685 -0.07685 -0.09494 -0.16232 -0.25893 15 4YZ -0.09494 -0.07685 -0.07685 -0.16232 -0.25893 16 2 H 1S 0.03298 0.03298 0.00280 -0.17673 -0.12648 17 2S 0.14684 0.14684 -0.05165 -0.14790 -0.18775 18 3PX 0.15500 -0.19049 -0.09333 0.21818 0.14872 19 3PY 0.18709 0.18709 -0.12642 -0.21595 -0.14965 20 3PZ -0.19049 0.15500 -0.09333 0.21818 0.19962 21 3 H 1S 0.03298 0.00280 0.03298 -0.17673 -0.21860 22 2S 0.14684 -0.05165 0.14684 -0.14790 -0.30819 23 3PX 0.15500 -0.09333 -0.19049 0.21818 0.26908 24 3PY -0.19049 -0.09333 0.15500 0.21818 0.26908 25 3PZ 0.18709 -0.12642 0.18709 -0.21595 -0.31479 26 4 H 1S 0.00280 0.03298 0.03298 -0.17673 -0.12648 27 2S -0.05165 0.14684 0.14684 -0.14790 -0.18775 28 3PX -0.12642 0.18709 0.18709 -0.21595 -0.14965 29 3PY -0.09333 -0.19049 0.15500 0.21818 0.14872 30 3PZ -0.09333 0.15500 -0.19049 0.21818 0.19962 31 5 C 1S -0.03275 0.03275 -0.03275 -0.06186 -0.05673 32 2S 0.21304 -0.21304 0.21304 0.46594 0.44388 33 2PX 0.00291 -0.06601 0.06601 -0.11952 -0.18702 34 2PY 0.06601 -0.06601 0.00291 -0.11952 -0.18702 35 2PZ -0.06601 0.00291 -0.06601 0.11952 0.03552 36 3S 0.40195 -0.40195 0.40195 0.42219 0.38480 37 3PX -0.12222 -0.12580 0.12580 -0.05535 -0.18540 38 3PY 0.12580 -0.12580 -0.12222 -0.05535 -0.18540 39 3PZ -0.12580 -0.12222 -0.12580 0.05535 0.13523 40 4XX 0.33326 0.21328 -0.21328 -0.04686 -0.03519 41 4YY -0.21328 0.21328 0.33326 -0.04686 -0.03519 42 4ZZ -0.21328 -0.33326 -0.21328 -0.04686 -0.12599 43 4XY 0.07685 -0.09494 0.07685 -0.16232 -0.11970 44 4XZ -0.07685 0.07685 -0.09494 0.16232 0.25893 45 4YZ -0.09494 0.07685 -0.07685 0.16232 0.25893 46 6 H 1S -0.03298 0.03298 -0.00280 -0.17673 -0.12648 47 2S -0.14684 0.14684 0.05165 -0.14790 -0.18775 48 3PX 0.15500 0.19049 -0.09333 -0.21818 -0.14872 49 3PY 0.18709 -0.18709 -0.12642 0.21595 0.14965 50 3PZ 0.19049 0.15500 0.09333 0.21818 0.19962 51 7 H 1S -0.03298 0.00280 -0.03298 -0.17673 -0.21860 52 2S -0.14684 -0.05165 -0.14684 -0.14790 -0.30819 53 3PX 0.15500 0.09333 -0.19049 -0.21818 -0.26908 54 3PY -0.19049 0.09333 0.15500 -0.21818 -0.26908 55 3PZ -0.18709 -0.12642 -0.18709 -0.21595 -0.31479 56 8 H 1S -0.00280 0.03298 -0.03298 -0.17673 -0.12648 57 2S 0.05165 0.14684 -0.14684 -0.14790 -0.18775 58 3PX -0.12642 -0.18709 0.18709 0.21595 0.14965 59 3PY -0.09333 0.19049 0.15500 -0.21818 -0.14872 60 3PZ 0.09333 0.15500 0.19049 0.21818 0.19962 61 9 C 1S -0.03275 -0.03275 0.03275 -0.06186 0.05673 62 2S 0.21304 0.21304 -0.21304 0.46594 -0.44388 63 2PX 0.00291 0.06601 -0.06601 -0.11952 0.18702 64 2PY -0.06601 -0.06601 0.00291 0.11952 -0.18702 65 2PZ 0.06601 0.00291 -0.06601 -0.11952 0.03552 66 3S 0.40195 0.40195 -0.40195 0.42219 -0.38480 67 3PX -0.12222 0.12580 -0.12580 -0.05535 0.18540 68 3PY -0.12580 -0.12580 -0.12222 0.05535 -0.18540 69 3PZ 0.12580 -0.12222 -0.12580 -0.05535 0.13523 70 4XX 0.33326 -0.21328 0.21328 -0.04686 0.03519 71 4YY -0.21328 -0.21328 -0.33326 -0.04686 0.03519 72 4ZZ -0.21328 0.33326 0.21328 -0.04686 0.12599 73 4XY -0.07685 -0.09494 0.07685 0.16232 -0.11970 74 4XZ 0.07685 0.07685 -0.09494 -0.16232 0.25893 75 4YZ -0.09494 -0.07685 0.07685 0.16232 -0.25893 76 10 H 1S -0.00280 -0.03298 0.03298 -0.17673 0.12648 77 2S 0.05165 -0.14684 0.14684 -0.14790 0.18775 78 3PX -0.12642 0.18709 -0.18709 0.21595 -0.14965 79 3PY 0.09333 0.19049 0.15500 0.21818 -0.14872 80 3PZ -0.09333 0.15500 0.19049 -0.21818 0.19962 81 11 H 1S -0.03298 -0.03298 0.00280 -0.17673 0.12648 82 2S -0.14684 -0.14684 -0.05165 -0.14790 0.18775 83 3PX 0.15500 -0.19049 0.09333 -0.21818 0.14872 84 3PY -0.18709 -0.18709 -0.12642 -0.21595 0.14965 85 3PZ -0.19049 0.15500 0.09333 -0.21818 0.19962 86 12 H 1S -0.03298 -0.00280 0.03298 -0.17673 0.21860 87 2S -0.14684 0.05165 0.14684 -0.14790 0.30819 88 3PX 0.15500 -0.09333 0.19049 -0.21818 0.26908 89 3PY 0.19049 0.09333 0.15500 0.21818 -0.26908 90 3PZ 0.18709 -0.12642 -0.18709 0.21595 -0.31479 91 13 C 1S 0.03275 -0.03275 -0.03275 -0.06186 0.05673 92 2S -0.21304 0.21304 0.21304 0.46594 -0.44388 93 2PX 0.00291 -0.06601 -0.06601 0.11952 -0.18702 94 2PY -0.06601 0.06601 0.00291 -0.11952 0.18702 95 2PZ -0.06601 0.00291 0.06601 -0.11952 0.03552 96 3S -0.40195 0.40195 0.40195 0.42219 -0.38480 97 3PX -0.12222 -0.12580 -0.12580 0.05535 -0.18540 98 3PY -0.12580 0.12580 -0.12222 -0.05535 0.18540 99 3PZ -0.12580 -0.12222 0.12580 -0.05535 0.13523 100 4XX -0.33326 -0.21328 -0.21328 -0.04686 0.03519 101 4YY 0.21328 -0.21328 0.33326 -0.04686 0.03519 102 4ZZ 0.21328 0.33326 -0.21328 -0.04686 0.12599 103 4XY 0.07685 -0.09494 -0.07685 0.16232 -0.11970 104 4XZ 0.07685 -0.07685 -0.09494 0.16232 -0.25893 105 4YZ -0.09494 0.07685 0.07685 -0.16232 0.25893 106 14 H 1S 0.03298 -0.03298 -0.00280 -0.17673 0.12648 107 2S 0.14684 -0.14684 0.05165 -0.14790 0.18775 108 3PX 0.15500 0.19049 0.09333 0.21818 -0.14872 109 3PY -0.18709 0.18709 -0.12642 0.21595 -0.14965 110 3PZ 0.19049 0.15500 -0.09333 -0.21818 0.19962 111 15 H 1S 0.03298 -0.00280 -0.03298 -0.17673 0.21860 112 2S 0.14684 0.05165 -0.14684 -0.14790 0.30819 113 3PX 0.15500 0.09333 0.19049 0.21818 -0.26908 114 3PY 0.19049 -0.09333 0.15500 -0.21818 0.26908 115 3PZ -0.18709 -0.12642 0.18709 0.21595 -0.31479 116 16 H 1S 0.00280 -0.03298 -0.03298 -0.17673 0.12648 117 2S -0.05165 -0.14684 -0.14684 -0.14790 0.18775 118 3PX -0.12642 -0.18709 -0.18709 -0.21595 0.14965 119 3PY 0.09333 -0.19049 0.15500 -0.21818 0.14872 120 3PZ 0.09333 0.15500 -0.19049 -0.21818 0.19962 121 17 N 1S 0.00000 0.00000 0.00000 -0.03848 0.00000 122 2S 0.00000 0.00000 0.00000 0.19018 0.00000 123 2PX -0.04194 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 -0.04194 0.00000 0.00000 125 2PZ 0.00000 -0.04194 0.00000 0.00000 0.12548 126 3S 0.00000 0.00000 0.00000 0.07088 0.00000 127 3PX 0.62420 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.62420 0.00000 0.00000 129 3PZ 0.00000 0.62420 0.00000 0.00000 0.35954 130 4XX 0.00000 0.00000 0.00000 -0.05018 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.05018 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.05018 0.00000 133 4XY 0.00000 0.59986 0.00000 0.00000 0.34991 134 4XZ 0.00000 0.00000 0.59986 0.00000 0.00000 135 4YZ 0.59986 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 3.03756 3.03756 3.20519 3.20519 3.20519 1 1 C 1S -0.05673 -0.05673 0.00000 0.00000 0.00000 2 2S 0.44388 0.44388 0.00000 0.00000 0.00000 3 2PX 0.18702 0.03552 0.31282 0.00000 0.31282 4 2PY 0.03552 0.18702 -0.31282 0.31282 0.00000 5 2PZ 0.18702 0.18702 0.00000 -0.31282 -0.31282 6 3S 0.38480 0.38480 0.00000 0.00000 0.00000 7 3PX 0.18540 0.13523 0.36039 0.00000 0.36039 8 3PY 0.13523 0.18540 -0.36039 0.36039 0.00000 9 3PZ 0.18540 0.18540 0.00000 -0.36039 -0.36039 10 4XX -0.03519 -0.12599 -0.02443 0.00000 -0.02443 11 4YY -0.12599 -0.03519 0.02443 -0.02443 0.00000 12 4ZZ -0.03519 -0.03519 0.00000 0.02443 0.02443 13 4XY -0.25893 -0.25893 0.00000 0.40203 0.40203 14 4XZ -0.11970 -0.25893 0.40203 -0.40203 0.00000 15 4YZ -0.25893 -0.11970 -0.40203 0.00000 -0.40203 16 2 H 1S -0.21860 -0.12648 -0.35487 0.35487 0.00000 17 2S -0.30819 -0.18775 -0.34222 0.34222 0.00000 18 3PX 0.26908 0.19962 0.28614 -0.29865 -0.01813 19 3PY -0.31479 -0.14965 -0.29134 0.29134 0.00000 20 3PZ 0.26908 0.14872 0.29865 -0.28614 0.01813 21 3 H 1S -0.12648 -0.12648 0.00000 -0.35487 -0.35487 22 2S -0.18775 -0.18775 0.00000 -0.34222 -0.34222 23 3PX 0.14872 0.19962 -0.01813 0.29865 0.28614 24 3PY 0.19962 0.14872 0.01813 0.28614 0.29865 25 3PZ -0.14965 -0.14965 0.00000 -0.29134 -0.29134 26 4 H 1S -0.12648 -0.21860 0.35487 0.00000 0.35487 27 2S -0.18775 -0.30819 0.34222 0.00000 0.34222 28 3PX -0.14965 -0.31479 0.29134 0.00000 0.29134 29 3PY 0.19962 0.26908 -0.28614 -0.01813 -0.29865 30 3PZ 0.14872 0.26908 -0.29865 0.01813 -0.28614 31 5 C 1S 0.05673 0.05673 0.00000 0.00000 0.00000 32 2S -0.44388 -0.44388 0.00000 0.00000 0.00000 33 2PX 0.18702 0.03552 -0.31282 0.00000 0.31282 34 2PY 0.03552 0.18702 0.31282 0.31282 0.00000 35 2PZ -0.18702 -0.18702 0.00000 0.31282 0.31282 36 3S -0.38480 -0.38480 0.00000 0.00000 0.00000 37 3PX 0.18540 0.13523 -0.36039 0.00000 0.36039 38 3PY 0.13523 0.18540 0.36039 0.36039 0.00000 39 3PZ -0.18540 -0.18540 0.00000 0.36039 0.36039 40 4XX 0.03519 0.12599 -0.02443 0.00000 0.02443 41 4YY 0.12599 0.03519 0.02443 0.02443 0.00000 42 4ZZ 0.03519 0.03519 0.00000 -0.02443 -0.02443 43 4XY 0.25893 0.25893 0.00000 -0.40203 -0.40203 44 4XZ -0.11970 -0.25893 -0.40203 -0.40203 0.00000 45 4YZ -0.25893 -0.11970 0.40203 0.00000 -0.40203 46 6 H 1S 0.21860 0.12648 -0.35487 -0.35487 0.00000 47 2S 0.30819 0.18775 -0.34222 -0.34222 0.00000 48 3PX 0.26908 0.19962 -0.28614 -0.29865 -0.01813 49 3PY -0.31479 -0.14965 0.29134 0.29134 0.00000 50 3PZ -0.26908 -0.14872 0.29865 0.28614 -0.01813 51 7 H 1S 0.12648 0.12648 0.00000 0.35487 0.35487 52 2S 0.18775 0.18775 0.00000 0.34222 0.34222 53 3PX 0.14872 0.19962 0.01813 0.29865 0.28614 54 3PY 0.19962 0.14872 -0.01813 0.28614 0.29865 55 3PZ 0.14965 0.14965 0.00000 0.29134 0.29134 56 8 H 1S 0.12648 0.21860 0.35487 0.00000 -0.35487 57 2S 0.18775 0.30819 0.34222 0.00000 -0.34222 58 3PX -0.14965 -0.31479 -0.29134 0.00000 0.29134 59 3PY 0.19962 0.26908 0.28614 -0.01813 -0.29865 60 3PZ -0.14872 -0.26908 -0.29865 -0.01813 0.28614 61 9 C 1S -0.05673 0.05673 0.00000 0.00000 0.00000 62 2S 0.44388 -0.44388 0.00000 0.00000 0.00000 63 2PX -0.18702 0.03552 0.31282 0.00000 -0.31282 64 2PY 0.03552 -0.18702 0.31282 -0.31282 0.00000 65 2PZ -0.18702 0.18702 0.00000 -0.31282 0.31282 66 3S 0.38480 -0.38480 0.00000 0.00000 0.00000 67 3PX -0.18540 0.13523 0.36039 0.00000 -0.36039 68 3PY 0.13523 -0.18540 0.36039 -0.36039 0.00000 69 3PZ -0.18540 0.18540 0.00000 -0.36039 0.36039 70 4XX -0.03519 0.12599 0.02443 0.00000 -0.02443 71 4YY -0.12599 0.03519 -0.02443 0.02443 0.00000 72 4ZZ -0.03519 0.03519 0.00000 -0.02443 0.02443 73 4XY 0.25893 -0.25893 0.00000 0.40203 -0.40203 74 4XZ -0.11970 0.25893 -0.40203 0.40203 0.00000 75 4YZ 0.25893 -0.11970 -0.40203 0.00000 0.40203 76 10 H 1S -0.12648 0.21860 -0.35487 0.00000 0.35487 77 2S -0.18775 0.30819 -0.34222 0.00000 0.34222 78 3PX 0.14965 -0.31479 0.29134 0.00000 -0.29134 79 3PY 0.19962 -0.26908 0.28614 0.01813 -0.29865 80 3PZ -0.14872 0.26908 -0.29865 0.01813 0.28614 81 11 H 1S -0.21860 0.12648 0.35487 -0.35487 0.00000 82 2S -0.30819 0.18775 0.34222 -0.34222 0.00000 83 3PX -0.26908 0.19962 0.28614 -0.29865 0.01813 84 3PY -0.31479 0.14965 0.29134 -0.29134 0.00000 85 3PZ -0.26908 0.14872 0.29865 -0.28614 -0.01813 86 12 H 1S -0.12648 0.12648 0.00000 0.35487 -0.35487 87 2S -0.18775 0.18775 0.00000 0.34222 -0.34222 88 3PX -0.14872 0.19962 -0.01813 0.29865 -0.28614 89 3PY 0.19962 -0.14872 -0.01813 -0.28614 0.29865 90 3PZ 0.14965 -0.14965 0.00000 -0.29134 0.29134 91 13 C 1S 0.05673 -0.05673 0.00000 0.00000 0.00000 92 2S -0.44388 0.44388 0.00000 0.00000 0.00000 93 2PX -0.18702 0.03552 -0.31282 0.00000 -0.31282 94 2PY 0.03552 -0.18702 -0.31282 -0.31282 0.00000 95 2PZ 0.18702 -0.18702 0.00000 0.31282 -0.31282 96 3S -0.38480 0.38480 0.00000 0.00000 0.00000 97 3PX -0.18540 0.13523 -0.36039 0.00000 -0.36039 98 3PY 0.13523 -0.18540 -0.36039 -0.36039 0.00000 99 3PZ 0.18540 -0.18540 0.00000 0.36039 -0.36039 100 4XX 0.03519 -0.12599 0.02443 0.00000 0.02443 101 4YY 0.12599 -0.03519 -0.02443 -0.02443 0.00000 102 4ZZ 0.03519 -0.03519 0.00000 0.02443 -0.02443 103 4XY -0.25893 0.25893 0.00000 -0.40203 0.40203 104 4XZ -0.11970 0.25893 0.40203 0.40203 0.00000 105 4YZ 0.25893 -0.11970 0.40203 0.00000 0.40203 106 14 H 1S 0.21860 -0.12648 0.35487 0.35487 0.00000 107 2S 0.30819 -0.18775 0.34222 0.34222 0.00000 108 3PX -0.26908 0.19962 -0.28614 -0.29865 0.01813 109 3PY -0.31479 0.14965 -0.29134 -0.29134 0.00000 110 3PZ 0.26908 -0.14872 0.29865 0.28614 0.01813 111 15 H 1S 0.12648 -0.12648 0.00000 -0.35487 0.35487 112 2S 0.18775 -0.18775 0.00000 -0.34222 0.34222 113 3PX -0.14872 0.19962 0.01813 0.29865 -0.28614 114 3PY 0.19962 -0.14872 0.01813 -0.28614 0.29865 115 3PZ -0.14965 0.14965 0.00000 0.29134 -0.29134 116 16 H 1S 0.12648 -0.21860 -0.35487 0.00000 -0.35487 117 2S 0.18775 -0.30819 -0.34222 0.00000 -0.34222 118 3PX 0.14965 -0.31479 -0.29134 0.00000 -0.29134 119 3PY 0.19962 -0.26908 -0.28614 0.01813 -0.29865 120 3PZ 0.14872 -0.26908 -0.29865 -0.01813 -0.28614 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 0.12548 0.00000 0.00000 0.00000 124 2PY 0.12548 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 0.35954 0.00000 0.00000 0.00000 128 3PY 0.35954 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 0.34991 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.34991 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23321 3.23321 3.23321 3.32438 3.32438 1 1 C 1S -0.01842 -0.01842 -0.01842 0.00000 0.00000 2 2S -0.00393 -0.00393 -0.00393 0.00000 0.00000 3 2PX -0.40995 0.10550 0.10550 0.13537 -0.31685 4 2PY 0.10550 -0.40995 0.10550 -0.34208 0.04119 5 2PZ 0.10550 0.10550 -0.40995 0.20671 0.27565 6 3S 0.30676 0.30676 0.30676 0.00000 0.00000 7 3PX -0.33722 0.00260 0.00260 0.10646 -0.24918 8 3PY 0.00260 -0.33722 0.00260 -0.26902 0.03239 9 3PZ 0.00260 0.00260 -0.33722 0.16257 0.21678 10 4XX -0.04301 -0.06849 -0.06849 0.01565 -0.03662 11 4YY -0.06849 -0.04301 -0.06849 -0.03954 0.00476 12 4ZZ -0.06849 -0.06849 -0.04301 0.02389 0.03186 13 4XY -0.14478 -0.14478 0.55095 -0.31166 -0.41560 14 4XZ -0.14478 0.55095 -0.14478 0.51575 -0.06210 15 4YZ 0.55095 -0.14478 -0.14478 -0.20409 0.47770 16 2 H 1S 0.22528 -0.36250 0.22528 -0.38806 0.04673 17 2S 0.14620 -0.22206 0.14620 -0.33333 0.04014 18 3PX -0.22313 0.27541 -0.20938 0.31872 -0.03157 19 3PY 0.19123 -0.26637 0.19123 -0.34304 0.04131 20 3PZ -0.20938 0.27541 -0.22313 0.31710 -0.04499 21 3 H 1S 0.22528 0.22528 -0.36250 0.23450 0.31270 22 2S 0.14620 0.14620 -0.22206 0.20142 0.26860 23 3PX -0.22313 -0.20938 0.27541 -0.19751 -0.25212 24 3PY -0.20938 -0.22313 0.27541 -0.18670 -0.26023 25 3PZ 0.19123 0.19123 -0.26637 0.20729 0.27643 26 4 H 1S -0.36250 0.22528 0.22528 0.15356 -0.35943 27 2S -0.22206 0.14620 0.14620 0.13190 -0.30874 28 3PX -0.26637 0.19123 0.19123 0.13575 -0.31773 29 3PY 0.27541 -0.22313 -0.20938 -0.11959 0.29711 30 3PZ 0.27541 -0.20938 -0.22313 -0.13201 0.29180 31 5 C 1S 0.01842 0.01842 -0.01842 0.00000 0.00000 32 2S 0.00393 0.00393 -0.00393 0.00000 0.00000 33 2PX -0.40995 0.10550 -0.10550 -0.13537 0.31685 34 2PY 0.10550 -0.40995 -0.10550 0.34208 -0.04119 35 2PZ -0.10550 -0.10550 -0.40995 0.20671 0.27565 36 3S -0.30676 -0.30676 0.30676 0.00000 0.00000 37 3PX -0.33722 0.00260 -0.00260 -0.10646 0.24918 38 3PY 0.00260 -0.33722 -0.00260 0.26902 -0.03239 39 3PZ -0.00260 -0.00260 -0.33722 0.16257 0.21678 40 4XX 0.04301 0.06849 -0.06849 0.01565 -0.03662 41 4YY 0.06849 0.04301 -0.06849 -0.03954 0.00476 42 4ZZ 0.06849 0.06849 -0.04301 0.02389 0.03186 43 4XY 0.14478 0.14478 0.55095 -0.31166 -0.41560 44 4XZ -0.14478 0.55095 0.14478 -0.51575 0.06210 45 4YZ 0.55095 -0.14478 0.14478 0.20409 -0.47770 46 6 H 1S -0.22528 0.36250 0.22528 -0.38806 0.04673 47 2S -0.14620 0.22206 0.14620 -0.33333 0.04014 48 3PX -0.22313 0.27541 0.20938 -0.31872 0.03157 49 3PY 0.19123 -0.26637 -0.19123 0.34304 -0.04131 50 3PZ 0.20938 -0.27541 -0.22313 0.31710 -0.04499 51 7 H 1S -0.22528 -0.22528 -0.36250 0.23450 0.31270 52 2S -0.14620 -0.14620 -0.22206 0.20142 0.26860 53 3PX -0.22313 -0.20938 -0.27541 0.19751 0.25212 54 3PY -0.20938 -0.22313 -0.27541 0.18670 0.26023 55 3PZ -0.19123 -0.19123 -0.26637 0.20729 0.27643 56 8 H 1S 0.36250 -0.22528 0.22528 0.15356 -0.35943 57 2S 0.22206 -0.14620 0.14620 0.13190 -0.30874 58 3PX -0.26637 0.19123 -0.19123 -0.13575 0.31773 59 3PY 0.27541 -0.22313 0.20938 0.11959 -0.29711 60 3PZ -0.27541 0.20938 -0.22313 -0.13201 0.29180 61 9 C 1S 0.01842 -0.01842 0.01842 0.00000 0.00000 62 2S 0.00393 -0.00393 0.00393 0.00000 0.00000 63 2PX -0.40995 -0.10550 0.10550 -0.13537 0.31685 64 2PY -0.10550 -0.40995 -0.10550 -0.34208 0.04119 65 2PZ 0.10550 -0.10550 -0.40995 -0.20671 -0.27565 66 3S -0.30676 0.30676 -0.30676 0.00000 0.00000 67 3PX -0.33722 -0.00260 0.00260 -0.10646 0.24918 68 3PY -0.00260 -0.33722 -0.00260 -0.26902 0.03239 69 3PZ 0.00260 -0.00260 -0.33722 -0.16257 -0.21678 70 4XX 0.04301 -0.06849 0.06849 0.01565 -0.03662 71 4YY 0.06849 -0.04301 0.06849 -0.03954 0.00476 72 4ZZ 0.06849 -0.06849 0.04301 0.02389 0.03186 73 4XY -0.14478 0.14478 0.55095 0.31166 0.41560 74 4XZ 0.14478 0.55095 0.14478 0.51575 -0.06210 75 4YZ 0.55095 0.14478 -0.14478 0.20409 -0.47770 76 10 H 1S 0.36250 0.22528 -0.22528 0.15356 -0.35943 77 2S 0.22206 0.14620 -0.14620 0.13190 -0.30874 78 3PX -0.26637 -0.19123 0.19123 -0.13575 0.31773 79 3PY -0.27541 -0.22313 0.20938 -0.11959 0.29711 80 3PZ 0.27541 0.20938 -0.22313 0.13201 -0.29180 81 11 H 1S -0.22528 -0.36250 -0.22528 -0.38806 0.04673 82 2S -0.14620 -0.22206 -0.14620 -0.33333 0.04014 83 3PX -0.22313 -0.27541 -0.20938 -0.31872 0.03157 84 3PY -0.19123 -0.26637 -0.19123 -0.34304 0.04131 85 3PZ -0.20938 -0.27541 -0.22313 -0.31710 0.04499 86 12 H 1S -0.22528 0.22528 0.36250 0.23450 0.31270 87 2S -0.14620 0.14620 0.22206 0.20142 0.26860 88 3PX -0.22313 0.20938 0.27541 0.19751 0.25212 89 3PY 0.20938 -0.22313 -0.27541 -0.18670 -0.26023 90 3PZ 0.19123 -0.19123 -0.26637 -0.20729 -0.27643 91 13 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 92 2S -0.00393 0.00393 0.00393 0.00000 0.00000 93 2PX -0.40995 -0.10550 -0.10550 0.13537 -0.31685 94 2PY -0.10550 -0.40995 0.10550 0.34208 -0.04119 95 2PZ -0.10550 0.10550 -0.40995 -0.20671 -0.27565 96 3S 0.30676 -0.30676 -0.30676 0.00000 0.00000 97 3PX -0.33722 -0.00260 -0.00260 0.10646 -0.24918 98 3PY -0.00260 -0.33722 0.00260 0.26902 -0.03239 99 3PZ -0.00260 0.00260 -0.33722 -0.16257 -0.21678 100 4XX -0.04301 0.06849 0.06849 0.01565 -0.03662 101 4YY -0.06849 0.04301 0.06849 -0.03954 0.00476 102 4ZZ -0.06849 0.06849 0.04301 0.02389 0.03186 103 4XY 0.14478 -0.14478 0.55095 0.31166 0.41560 104 4XZ 0.14478 0.55095 -0.14478 -0.51575 0.06210 105 4YZ 0.55095 0.14478 0.14478 -0.20409 0.47770 106 14 H 1S 0.22528 0.36250 -0.22528 -0.38806 0.04673 107 2S 0.14620 0.22206 -0.14620 -0.33333 0.04014 108 3PX -0.22313 -0.27541 0.20938 0.31872 -0.03157 109 3PY -0.19123 -0.26637 0.19123 0.34304 -0.04131 110 3PZ 0.20938 0.27541 -0.22313 -0.31710 0.04499 111 15 H 1S 0.22528 -0.22528 0.36250 0.23450 0.31270 112 2S 0.14620 -0.14620 0.22206 0.20142 0.26860 113 3PX -0.22313 0.20938 -0.27541 -0.19751 -0.25212 114 3PY 0.20938 -0.22313 0.27541 0.18670 0.26023 115 3PZ -0.19123 0.19123 -0.26637 -0.20729 -0.27643 116 16 H 1S -0.36250 -0.22528 -0.22528 0.15356 -0.35943 117 2S -0.22206 -0.14620 -0.14620 0.13190 -0.30874 118 3PX -0.26637 -0.19123 -0.19123 0.13575 -0.31773 119 3PY -0.27541 -0.22313 -0.20938 0.11959 -0.29711 120 3PZ -0.27541 -0.20938 -0.22313 0.13201 -0.29180 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 0.02408 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.02408 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02408 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51096 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 -0.51096 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.51096 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.07259 -0.16992 131 4YY 0.00000 0.00000 0.00000 -0.18345 0.02209 132 4ZZ 0.00000 0.00000 0.00000 0.11086 0.14783 133 4XY 0.00000 0.00000 -0.27768 0.00000 0.00000 134 4XZ 0.00000 -0.27768 0.00000 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 -- 3.96304 4.31121 4.33171 4.33171 4.33171 1 1 C 1S -0.09709 0.20466 -0.25707 -0.25707 -0.25707 2 2S 0.66388 -1.34366 1.26370 1.26370 1.26370 3 2PX -0.02251 0.02110 -0.02662 0.03757 -0.02662 4 2PY -0.02251 0.02110 0.03757 -0.02662 -0.02662 5 2PZ -0.02251 0.02110 -0.02662 -0.02662 0.03757 6 3S -0.79990 -1.16627 1.33805 1.33805 1.33805 7 3PX 0.20953 0.05600 0.00743 -0.34681 0.00743 8 3PY 0.20953 0.05600 -0.34681 0.00743 0.00743 9 3PZ 0.20953 0.05600 0.00743 0.00743 -0.34681 10 4XX -0.41101 0.92678 -1.04824 -1.01663 -1.04824 11 4YY -0.41101 0.92678 -1.01663 -1.04824 -1.04824 12 4ZZ -0.41101 0.92678 -1.04824 -1.04824 -1.01663 13 4XY 0.12990 0.01672 0.08014 0.08014 -0.02695 14 4XZ 0.12990 0.01672 -0.02695 0.08014 0.08014 15 4YZ 0.12990 0.01672 0.08014 -0.02695 0.08014 16 2 H 1S 0.15526 -0.09959 0.10734 0.11235 0.11235 17 2S 0.02941 0.18071 -0.31383 -0.12283 -0.12283 18 3PX -0.04840 0.08227 -0.10840 -0.05148 -0.10401 19 3PY 0.08152 -0.07201 0.14680 0.11071 0.11071 20 3PZ -0.04840 0.08227 -0.10840 -0.10401 -0.05148 21 3 H 1S 0.15526 -0.09959 0.11235 0.11235 0.10734 22 2S 0.02941 0.18071 -0.12283 -0.12283 -0.31383 23 3PX -0.04840 0.08227 -0.10401 -0.05148 -0.10840 24 3PY -0.04840 0.08227 -0.05148 -0.10401 -0.10840 25 3PZ 0.08152 -0.07201 0.11071 0.11071 0.14680 26 4 H 1S 0.15526 -0.09959 0.11235 0.10734 0.11235 27 2S 0.02941 0.18071 -0.12283 -0.31383 -0.12283 28 3PX 0.08152 -0.07201 0.11071 0.14680 0.11071 29 3PY -0.04840 0.08227 -0.05148 -0.10840 -0.10401 30 3PZ -0.04840 0.08227 -0.10401 -0.10840 -0.05148 31 5 C 1S -0.09709 0.20466 0.25707 0.25707 -0.25707 32 2S 0.66388 -1.34366 -1.26370 -1.26370 1.26370 33 2PX 0.02251 -0.02110 -0.02662 0.03757 0.02662 34 2PY 0.02251 -0.02110 0.03757 -0.02662 0.02662 35 2PZ -0.02251 0.02110 0.02662 0.02662 0.03757 36 3S -0.79990 -1.16627 -1.33805 -1.33805 1.33805 37 3PX -0.20953 -0.05600 0.00743 -0.34681 -0.00743 38 3PY -0.20953 -0.05600 -0.34681 0.00743 -0.00743 39 3PZ 0.20953 0.05600 -0.00743 -0.00743 -0.34681 40 4XX -0.41101 0.92678 1.04824 1.01663 -1.04824 41 4YY -0.41101 0.92678 1.01663 1.04824 -1.04824 42 4ZZ -0.41101 0.92678 1.04824 1.04824 -1.01663 43 4XY 0.12990 0.01672 -0.08014 -0.08014 -0.02695 44 4XZ -0.12990 -0.01672 -0.02695 0.08014 -0.08014 45 4YZ -0.12990 -0.01672 0.08014 -0.02695 -0.08014 46 6 H 1S 0.15526 -0.09959 -0.10734 -0.11235 0.11235 47 2S 0.02941 0.18071 0.31383 0.12283 -0.12283 48 3PX 0.04840 -0.08227 -0.10840 -0.05148 0.10401 49 3PY -0.08152 0.07201 0.14680 0.11071 -0.11071 50 3PZ -0.04840 0.08227 0.10840 0.10401 -0.05148 51 7 H 1S 0.15526 -0.09959 -0.11235 -0.11235 0.10734 52 2S 0.02941 0.18071 0.12283 0.12283 -0.31383 53 3PX 0.04840 -0.08227 -0.10401 -0.05148 0.10840 54 3PY 0.04840 -0.08227 -0.05148 -0.10401 0.10840 55 3PZ 0.08152 -0.07201 -0.11071 -0.11071 0.14680 56 8 H 1S 0.15526 -0.09959 -0.11235 -0.10734 0.11235 57 2S 0.02941 0.18071 0.12283 0.31383 -0.12283 58 3PX -0.08152 0.07201 0.11071 0.14680 -0.11071 59 3PY 0.04840 -0.08227 -0.05148 -0.10840 0.10401 60 3PZ -0.04840 0.08227 0.10401 0.10840 -0.05148 61 9 C 1S -0.09709 0.20466 -0.25707 0.25707 0.25707 62 2S 0.66388 -1.34366 1.26370 -1.26370 -1.26370 63 2PX 0.02251 -0.02110 0.02662 0.03757 -0.02662 64 2PY -0.02251 0.02110 0.03757 0.02662 0.02662 65 2PZ 0.02251 -0.02110 0.02662 -0.02662 0.03757 66 3S -0.79990 -1.16627 1.33805 -1.33805 -1.33805 67 3PX -0.20953 -0.05600 -0.00743 -0.34681 0.00743 68 3PY 0.20953 0.05600 -0.34681 -0.00743 -0.00743 69 3PZ -0.20953 -0.05600 -0.00743 0.00743 -0.34681 70 4XX -0.41101 0.92678 -1.04824 1.01663 1.04824 71 4YY -0.41101 0.92678 -1.01663 1.04824 1.04824 72 4ZZ -0.41101 0.92678 -1.04824 1.04824 1.01663 73 4XY -0.12990 -0.01672 -0.08014 0.08014 -0.02695 74 4XZ 0.12990 0.01672 -0.02695 -0.08014 -0.08014 75 4YZ -0.12990 -0.01672 -0.08014 -0.02695 0.08014 76 10 H 1S 0.15526 -0.09959 0.11235 -0.10734 -0.11235 77 2S 0.02941 0.18071 -0.12283 0.31383 0.12283 78 3PX -0.08152 0.07201 -0.11071 0.14680 0.11071 79 3PY -0.04840 0.08227 -0.05148 0.10840 0.10401 80 3PZ 0.04840 -0.08227 0.10401 -0.10840 -0.05148 81 11 H 1S 0.15526 -0.09959 0.10734 -0.11235 -0.11235 82 2S 0.02941 0.18071 -0.31383 0.12283 0.12283 83 3PX 0.04840 -0.08227 0.10840 -0.05148 -0.10401 84 3PY 0.08152 -0.07201 0.14680 -0.11071 -0.11071 85 3PZ 0.04840 -0.08227 0.10840 -0.10401 -0.05148 86 12 H 1S 0.15526 -0.09959 0.11235 -0.11235 -0.10734 87 2S 0.02941 0.18071 -0.12283 0.12283 0.31383 88 3PX 0.04840 -0.08227 0.10401 -0.05148 -0.10840 89 3PY -0.04840 0.08227 -0.05148 0.10401 0.10840 90 3PZ -0.08152 0.07201 -0.11071 0.11071 0.14680 91 13 C 1S -0.09709 0.20466 0.25707 -0.25707 0.25707 92 2S 0.66388 -1.34366 -1.26370 1.26370 -1.26370 93 2PX -0.02251 0.02110 0.02662 0.03757 0.02662 94 2PY 0.02251 -0.02110 0.03757 0.02662 -0.02662 95 2PZ 0.02251 -0.02110 -0.02662 0.02662 0.03757 96 3S -0.79990 -1.16627 -1.33805 1.33805 -1.33805 97 3PX 0.20953 0.05600 -0.00743 -0.34681 -0.00743 98 3PY -0.20953 -0.05600 -0.34681 -0.00743 0.00743 99 3PZ -0.20953 -0.05600 0.00743 -0.00743 -0.34681 100 4XX -0.41101 0.92678 1.04824 -1.01663 1.04824 101 4YY -0.41101 0.92678 1.01663 -1.04824 1.04824 102 4ZZ -0.41101 0.92678 1.04824 -1.04824 1.01663 103 4XY -0.12990 -0.01672 0.08014 -0.08014 -0.02695 104 4XZ -0.12990 -0.01672 -0.02695 -0.08014 0.08014 105 4YZ 0.12990 0.01672 -0.08014 -0.02695 -0.08014 106 14 H 1S 0.15526 -0.09959 -0.10734 0.11235 -0.11235 107 2S 0.02941 0.18071 0.31383 -0.12283 0.12283 108 3PX -0.04840 0.08227 0.10840 -0.05148 0.10401 109 3PY -0.08152 0.07201 0.14680 -0.11071 0.11071 110 3PZ 0.04840 -0.08227 -0.10840 0.10401 -0.05148 111 15 H 1S 0.15526 -0.09959 -0.11235 0.11235 -0.10734 112 2S 0.02941 0.18071 0.12283 -0.12283 0.31383 113 3PX -0.04840 0.08227 0.10401 -0.05148 0.10840 114 3PY 0.04840 -0.08227 -0.05148 0.10401 -0.10840 115 3PZ -0.08152 0.07201 0.11071 -0.11071 0.14680 116 16 H 1S 0.15526 -0.09959 -0.11235 0.10734 -0.11235 117 2S 0.02941 0.18071 0.12283 -0.31383 0.12283 118 3PX 0.08152 -0.07201 -0.11071 0.14680 -0.11071 119 3PY 0.04840 -0.08227 -0.05148 0.10840 -0.10401 120 3PZ 0.04840 -0.08227 -0.10401 0.10840 -0.05148 121 17 N 1S -0.52072 -0.23080 0.00000 0.00000 0.00000 122 2S 0.33909 0.44259 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.01455 0.00000 124 2PY 0.00000 0.00000 -0.01455 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01455 126 3S 5.35007 2.48670 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.12467 0.00000 128 3PY 0.00000 0.00000 0.12467 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.12467 130 4XX -1.58647 -0.86772 0.00000 0.00000 0.00000 131 4YY -1.58647 -0.86772 0.00000 0.00000 0.00000 132 4ZZ -1.58647 -0.86772 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.20333 134 4XZ 0.00000 0.00000 0.20333 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.20333 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05255 2 2S -0.05908 0.31572 3 2PX -0.00989 0.01631 0.39267 4 2PY -0.00989 0.01631 -0.04565 0.39267 5 2PZ -0.00989 0.01631 -0.04565 -0.04565 0.39267 6 3S -0.17760 0.28731 0.04310 0.04310 0.04310 7 3PX -0.00098 0.00416 0.16216 -0.03886 -0.03886 8 3PY -0.00098 0.00416 -0.03886 0.16216 -0.03886 9 3PZ -0.00098 0.00416 -0.03886 -0.03886 0.16216 10 4XX -0.01403 -0.00796 -0.00397 0.00053 0.00053 11 4YY -0.01403 -0.00796 0.00053 -0.00397 0.00053 12 4ZZ -0.01403 -0.00796 0.00053 0.00053 -0.00397 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 -0.16924 0.15090 17 2S -0.01082 0.03058 0.10990 -0.12495 0.10990 18 3PX 0.00309 -0.00580 0.00120 0.00473 -0.00636 19 3PY -0.00368 0.00660 0.00326 0.00196 0.00326 20 3PZ 0.00309 -0.00580 -0.00636 0.00473 0.00120 21 3 H 1S -0.05842 0.11410 0.15090 0.15090 -0.16924 22 2S -0.01082 0.03058 0.10990 0.10990 -0.12495 23 3PX 0.00309 -0.00580 0.00120 -0.00636 0.00473 24 3PY 0.00309 -0.00580 -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 -0.16924 0.15090 0.15090 27 2S -0.01082 0.03058 -0.12495 0.10990 0.10990 28 3PX -0.00368 0.00660 0.00196 0.00326 0.00326 29 3PY 0.00309 -0.00580 0.00473 0.00120 -0.00636 30 3PZ 0.00309 -0.00580 0.00473 -0.00636 0.00120 31 5 C 1S -0.00341 0.00556 -0.00827 -0.00827 0.00334 32 2S 0.00556 -0.01313 0.01909 0.01909 -0.00787 33 2PX 0.00827 -0.01909 0.01545 0.03940 0.00396 34 2PY 0.00827 -0.01909 0.03940 0.01545 0.00396 35 2PZ 0.00334 -0.00787 -0.00396 -0.00396 -0.00851 36 3S 0.01192 -0.01697 0.04000 0.04000 -0.03427 37 3PX 0.00626 -0.00953 0.00401 0.02794 0.00333 38 3PY 0.00626 -0.00953 0.02794 0.00401 0.00333 39 3PZ 0.00593 -0.00970 -0.00312 -0.00312 0.00654 40 4XX -0.00065 0.00106 -0.00240 -0.00298 -0.00146 41 4YY -0.00065 0.00106 -0.00298 -0.00240 -0.00146 42 4ZZ 0.00002 -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 0.00377 -0.00864 0.01607 0.00448 -0.00229 47 2S 0.00094 -0.00413 0.00218 0.00949 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 -0.00758 0.01738 -0.02491 -0.02491 -0.00649 52 2S -0.00749 0.01902 -0.03833 -0.03833 -0.00081 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 -0.00007 56 8 H 1S 0.00377 -0.00864 0.00448 0.01607 -0.00229 57 2S 0.00094 -0.00413 0.00949 0.00218 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 -0.01313 0.01909 -0.00787 0.01909 63 2PX 0.00827 -0.01909 0.01545 0.00396 0.03940 64 2PY 0.00334 -0.00787 -0.00396 -0.00851 -0.00396 65 2PZ 0.00827 -0.01909 0.03940 0.00396 0.01545 66 3S 0.01192 -0.01697 0.04000 -0.03427 0.04000 67 3PX 0.00626 -0.00953 0.00401 0.00333 0.02794 68 3PY 0.00593 -0.00970 -0.00312 0.00654 -0.00312 69 3PZ 0.00626 -0.00953 0.02794 0.00333 0.00401 70 4XX -0.00065 0.00106 -0.00240 -0.00146 -0.00298 71 4YY 0.00002 -0.00070 0.00320 0.00298 0.00320 72 4ZZ -0.00065 0.00106 -0.00298 -0.00146 -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 0.00377 -0.00864 0.00448 -0.00229 0.01607 77 2S 0.00094 -0.00413 0.00949 0.00570 0.00218 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 -0.00758 0.01738 -0.02491 -0.00649 -0.02491 82 2S -0.00749 0.01902 -0.03833 -0.00081 -0.03833 83 3PX -0.00008 0.00022 -0.00011 -0.00025 0.00024 84 3PY 0.00015 -0.00021 -0.00026 -0.00007 -0.00026 85 3PZ -0.00008 0.00022 0.00024 -0.00025 -0.00011 86 12 H 1S 0.00377 -0.00864 0.01607 -0.00229 0.00448 87 2S 0.00094 -0.00413 0.00218 0.00570 0.00949 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 -0.01313 -0.00787 0.01909 0.01909 93 2PX 0.00334 -0.00787 -0.00851 -0.00396 -0.00396 94 2PY 0.00827 -0.01909 0.00396 0.01545 0.03940 95 2PZ 0.00827 -0.01909 0.00396 0.03940 0.01545 96 3S 0.01192 -0.01697 -0.03427 0.04000 0.04000 97 3PX 0.00593 -0.00970 0.00654 -0.00312 -0.00312 98 3PY 0.00626 -0.00953 0.00333 0.00401 0.02794 99 3PZ 0.00626 -0.00953 0.00333 0.02794 0.00401 100 4XX 0.00002 -0.00070 0.00298 0.00320 0.00320 101 4YY -0.00065 0.00106 -0.00146 -0.00240 -0.00298 102 4ZZ -0.00065 0.00106 -0.00146 -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 0.00377 -0.00864 -0.00229 0.00448 0.01607 107 2S 0.00094 -0.00413 0.00570 0.00949 0.00218 108 3PX -0.00024 0.00031 0.00025 0.00009 -0.00054 109 3PY -0.00016 0.00014 0.00074 0.00075 -0.00041 110 3PZ 0.00007 -0.00047 0.00038 0.00098 0.00042 111 15 H 1S 0.00377 -0.00864 -0.00229 0.01607 0.00448 112 2S 0.00094 -0.00413 0.00570 0.00218 0.00949 113 3PX -0.00024 0.00031 0.00025 -0.00054 0.00009 114 3PY 0.00007 -0.00047 0.00038 0.00042 0.00098 115 3PZ -0.00016 0.00014 0.00074 -0.00041 0.00075 116 16 H 1S -0.00758 0.01738 -0.00649 -0.02491 -0.02491 117 2S -0.00749 0.01902 -0.00081 -0.03833 -0.03833 118 3PX 0.00015 -0.00021 -0.00007 -0.00026 -0.00026 119 3PY -0.00008 0.00022 -0.00025 -0.00011 0.00024 120 3PZ -0.00008 0.00022 -0.00025 0.00024 -0.00011 121 17 N 1S 0.00668 -0.01105 0.03003 0.03003 0.03003 122 2S -0.00964 0.01515 -0.06608 -0.06608 -0.06608 123 2PX -0.03323 0.06747 -0.11265 -0.11479 -0.11479 124 2PY -0.03323 0.06747 -0.11479 -0.11265 -0.11479 125 2PZ -0.03323 0.06747 -0.11479 -0.11479 -0.11265 126 3S 0.00460 -0.01274 -0.08958 -0.08958 -0.08958 127 3PX -0.01284 0.02772 -0.05808 -0.07259 -0.07259 128 3PY -0.01284 0.02772 -0.07259 -0.05808 -0.07259 129 3PZ -0.01284 0.02772 -0.07259 -0.07259 -0.05808 130 4XX -0.00055 0.00066 0.00954 -0.00282 -0.00282 131 4YY -0.00055 0.00066 -0.00282 0.00954 -0.00282 132 4ZZ -0.00055 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 0.29847 7 3PX 0.00740 0.07120 8 3PY 0.00740 -0.02228 0.07120 9 3PZ 0.00740 -0.02228 -0.02228 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 0.11620 0.06141 -0.08594 0.06141 -0.00366 17 2S 0.03284 0.04544 -0.06247 0.04544 -0.00128 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 0.11620 0.06141 0.06141 -0.08594 -0.00366 22 2S 0.03284 0.04544 0.04544 -0.06247 -0.00128 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 0.11620 -0.08594 0.06141 0.06141 -0.00115 27 2S 0.03284 -0.06247 0.04544 0.04544 -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 0.01192 -0.00626 -0.00626 0.00593 -0.00065 32 2S -0.01697 0.00953 0.00953 -0.00970 0.00106 33 2PX -0.04000 0.00401 0.02794 0.00312 0.00240 34 2PY -0.04000 0.02794 0.00401 0.00312 0.00298 35 2PZ -0.03427 -0.00333 -0.00333 0.00654 -0.00146 36 3S -0.01410 0.01465 0.01465 -0.02243 0.00004 37 3PX -0.01465 -0.00162 0.01497 0.00141 0.00091 38 3PY -0.01465 0.01497 -0.00162 0.00141 0.00064 39 3PZ -0.02243 -0.00141 -0.00141 0.00811 -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 -0.01851 0.01051 -0.00307 -0.00009 -0.00036 47 2S -0.01052 0.00247 0.00087 0.00376 -0.00069 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 0.03877 -0.01166 -0.01166 -0.00845 -0.00107 52 2S 0.03447 -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 -0.01851 -0.00307 0.01051 -0.00009 -0.00010 57 2S -0.01052 0.00087 0.00247 0.00376 -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 0.01192 -0.00626 0.00593 -0.00626 -0.00065 62 2S -0.01697 0.00953 -0.00970 0.00953 0.00106 63 2PX -0.04000 0.00401 0.00312 0.02794 0.00240 64 2PY -0.03427 -0.00333 0.00654 -0.00333 -0.00146 65 2PZ -0.04000 0.02794 0.00312 0.00401 0.00298 66 3S -0.01410 0.01465 -0.02243 0.01465 0.00004 67 3PX -0.01465 -0.00162 0.00141 0.01497 0.00091 68 3PY -0.02243 -0.00141 0.00811 -0.00141 -0.00014 69 3PZ -0.01465 0.01497 0.00141 -0.00162 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 -0.01851 -0.00307 -0.00009 0.01051 -0.00010 77 2S -0.01052 0.00087 0.00376 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 0.03877 -0.01166 -0.00845 -0.01166 -0.00107 82 2S 0.03447 -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 -0.01851 0.01051 -0.00009 -0.00307 -0.00036 87 2S -0.01052 0.00247 0.00376 0.00087 -0.00069 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 0.01192 0.00593 -0.00626 -0.00626 0.00002 92 2S -0.01697 -0.00970 0.00953 0.00953 -0.00070 93 2PX -0.03427 0.00654 -0.00333 -0.00333 0.00298 94 2PY -0.04000 0.00312 0.00401 0.02794 -0.00320 95 2PZ -0.04000 0.00312 0.02794 0.00401 -0.00320 96 3S -0.01410 -0.02243 0.01465 0.01465 0.00051 97 3PX -0.02243 0.00811 -0.00141 -0.00141 0.00102 98 3PY -0.01465 0.00141 -0.00162 0.01497 -0.00095 99 3PZ -0.01465 0.00141 0.01497 -0.00162 -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 -0.01851 -0.00009 -0.00307 0.01051 0.00101 107 2S -0.01052 0.00376 0.00087 0.00247 0.00097 108 3PX 0.00030 0.00026 0.00016 -0.00046 0.00002 109 3PY 0.00017 0.00033 0.00037 -0.00019 -0.00007 110 3PZ -0.00122 0.00020 0.00042 0.00027 -0.00003 111 15 H 1S -0.01851 -0.00009 0.01051 -0.00307 0.00101 112 2S -0.01052 0.00376 0.00247 0.00087 0.00097 113 3PX 0.00030 0.00026 -0.00046 0.00016 0.00002 114 3PY -0.00122 0.00020 0.00027 0.00042 -0.00003 115 3PZ 0.00017 0.00033 -0.00019 0.00037 -0.00007 116 16 H 1S 0.03877 -0.00845 -0.01166 -0.01166 0.00075 117 2S 0.03447 -0.00178 -0.01656 -0.01656 0.00040 118 3PX -0.00028 -0.00008 -0.00012 -0.00012 0.00008 119 3PY 0.00068 -0.00036 -0.00016 0.00024 -0.00002 120 3PZ 0.00068 -0.00036 0.00024 -0.00016 -0.00002 121 17 N 1S 0.02245 0.00114 0.00114 0.00114 -0.00055 122 2S -0.05582 -0.00268 -0.00268 -0.00268 0.00176 123 2PX 0.03413 -0.04485 -0.02966 -0.02966 -0.00955 124 2PY 0.03413 -0.02966 -0.04485 -0.02966 0.00298 125 2PZ 0.03413 -0.02966 -0.02966 -0.04485 0.00298 126 3S -0.09905 -0.00502 -0.00502 -0.00502 0.00289 127 3PX 0.00659 -0.02228 -0.01932 -0.01932 -0.00544 128 3PY 0.00659 -0.01932 -0.02228 -0.01932 0.00209 129 3PZ 0.00659 -0.01932 -0.01932 -0.02228 0.00209 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 -0.00128 -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 -0.00128 -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 -0.00128 -0.00128 -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 0.00002 -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 -0.00146 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 0.00029 0.00029 44 4XZ -0.00031 0.00016 -0.00029 0.00036 0.00006 45 4YZ -0.00011 0.00016 -0.00029 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 -0.00069 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 0.00002 -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 -0.00146 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 -0.00029 0.00006 74 4XZ -0.00031 0.00016 0.00029 0.00044 0.00029 75 4YZ 0.00016 -0.00011 0.00006 -0.00029 0.00036 76 10 H 1S 0.00101 -0.00036 -0.00025 -0.00025 -0.00161 77 2S 0.00097 -0.00069 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 -0.00146 -0.00146 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 -0.00029 104 4XZ -0.00031 -0.00011 0.00006 0.00036 -0.00029 105 4YZ 0.00016 0.00016 0.00029 0.00029 0.00044 106 14 H 1S -0.00010 -0.00036 -0.00025 -0.00161 -0.00025 107 2S -0.00006 -0.00069 0.00075 -0.00140 -0.00100 108 3PX -0.00002 -0.00003 0.00001 0.00004 -0.00004 109 3PY 0.00003 0.00004 0.00001 -0.00005 0.00001 110 3PZ 0.00003 0.00004 -0.00006 -0.00010 0.00005 111 15 H 1S -0.00036 -0.00010 -0.00161 -0.00025 -0.00025 112 2S -0.00069 -0.00006 -0.00140 0.00075 -0.00100 113 3PX -0.00003 -0.00002 0.00004 0.00001 -0.00004 114 3PY 0.00004 0.00003 -0.00010 -0.00006 0.00005 115 3PZ 0.00004 0.00003 -0.00005 0.00001 0.00001 116 16 H 1S -0.00107 -0.00107 0.00217 0.00217 -0.00157 117 2S -0.00091 -0.00091 0.00298 0.00298 -0.00114 118 3PX -0.00003 -0.00003 0.00003 0.00003 -0.00007 119 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 120 3PZ 0.00001 0.00001 -0.00002 0.00001 0.00002 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 -0.00955 0.00298 0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00955 0.01560 0.00490 0.00490 126 3S 0.00289 0.00289 0.01226 0.01226 0.01226 127 3PX 0.00209 0.00209 0.00316 0.00316 0.00870 128 3PY -0.00544 0.00209 0.00316 0.00870 0.00316 129 3PZ 0.00209 -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 0.13969 0.10133 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 -0.03572 0.00248 0.00307 -0.00306 22 2S -0.03572 -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 -0.03572 -0.00306 0.00307 0.00248 27 2S -0.03572 -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 0.00377 0.00094 -0.00007 0.00016 -0.00024 32 2S -0.00864 -0.00413 0.00047 -0.00014 0.00031 33 2PX -0.01607 -0.00218 0.00042 -0.00041 0.00054 34 2PY -0.00448 -0.00949 0.00098 0.00075 -0.00009 35 2PZ -0.00229 0.00570 -0.00038 -0.00074 0.00025 36 3S -0.01851 -0.01052 0.00122 -0.00017 0.00030 37 3PX -0.01051 -0.00247 0.00027 -0.00019 0.00046 38 3PY 0.00307 -0.00087 0.00042 0.00037 -0.00016 39 3PZ -0.00009 0.00376 -0.00020 -0.00033 0.00026 40 4XX -0.00036 -0.00069 -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 -0.00345 0.00030 0.00019 0.00008 47 2S -0.00345 -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 -0.00071 -0.00045 -0.00005 -0.00023 52 2S 0.00727 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 -0.00384 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 -0.00758 -0.00749 0.00008 0.00015 0.00008 62 2S 0.01738 0.01902 -0.00022 -0.00021 -0.00022 63 2PX 0.02491 0.03833 -0.00011 0.00026 0.00024 64 2PY -0.00649 -0.00081 0.00025 -0.00007 0.00025 65 2PZ 0.02491 0.03833 0.00024 0.00026 -0.00011 66 3S 0.03877 0.03447 -0.00068 -0.00028 -0.00068 67 3PX 0.01166 0.01656 -0.00016 0.00012 0.00024 68 3PY -0.00845 -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 0.00727 -0.00002 0.00002 0.00009 77 2S -0.00071 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 -0.02633 -0.00023 -0.00042 -0.00023 82 2S -0.02633 -0.03199 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 0.00727 0.00009 0.00002 -0.00002 87 2S -0.00071 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 0.00377 0.00094 -0.00024 0.00016 -0.00007 92 2S -0.00864 -0.00413 0.00031 -0.00014 0.00047 93 2PX -0.00229 0.00570 0.00025 -0.00074 -0.00038 94 2PY -0.00448 -0.00949 -0.00009 0.00075 0.00098 95 2PZ -0.01607 -0.00218 0.00054 -0.00041 0.00042 96 3S -0.01851 -0.01052 0.00030 -0.00017 0.00122 97 3PX -0.00009 0.00376 0.00026 -0.00033 -0.00020 98 3PY 0.00307 -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 -0.00069 -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 -0.00145 -0.00345 0.00008 0.00019 0.00030 107 2S -0.00345 -0.00454 0.00024 0.00022 0.00014 108 3PX 0.00008 0.00024 0.00000 -0.00001 -0.00002 109 3PY -0.00019 -0.00022 0.00001 0.00002 0.00000 110 3PZ -0.00030 -0.00014 0.00002 0.00000 0.00001 111 15 H 1S -0.00384 0.00768 0.00036 -0.00066 -0.00016 112 2S 0.00768 0.01404 0.00000 -0.00039 -0.00033 113 3PX 0.00036 0.00000 -0.00001 0.00002 0.00000 114 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 115 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 116 16 H 1S 0.00529 -0.00071 -0.00023 -0.00005 -0.00045 117 2S 0.00727 0.00009 -0.00024 -0.00017 -0.00078 118 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 119 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 120 3PZ -0.00009 -0.00001 0.00000 0.00000 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 0.00014 0.00420 -0.00161 -0.00181 -0.00161 125 2PZ -0.03041 -0.04534 -0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02080 -0.00001 -0.00187 -0.00001 127 3PX -0.01888 -0.02474 -0.00069 -0.00117 -0.00066 128 3PY -0.01091 -0.00353 -0.00057 -0.00132 -0.00057 129 3PZ -0.01888 -0.02474 -0.00066 -0.00117 -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 0.13969 0.10133 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 -0.03572 -0.00306 0.00248 0.00307 27 2S -0.03572 -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 -0.00758 -0.00749 0.00008 0.00008 0.00015 32 2S 0.01738 0.01902 -0.00022 -0.00022 -0.00021 33 2PX 0.02491 0.03833 -0.00011 0.00024 0.00026 34 2PY 0.02491 0.03833 0.00024 -0.00011 0.00026 35 2PZ -0.00649 -0.00081 0.00025 0.00025 -0.00007 36 3S 0.03877 0.03447 -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 -0.00845 -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 0.00727 0.00009 -0.00002 0.00002 47 2S -0.00071 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 -0.02633 -0.00023 -0.00023 -0.00042 52 2S -0.02633 -0.03199 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 0.00727 -0.00002 0.00009 0.00002 57 2S -0.00071 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 0.00377 0.00094 -0.00007 -0.00024 0.00016 62 2S -0.00864 -0.00413 0.00047 0.00031 -0.00014 63 2PX -0.01607 -0.00218 0.00042 0.00054 -0.00041 64 2PY -0.00229 0.00570 -0.00038 0.00025 -0.00074 65 2PZ -0.00448 -0.00949 0.00098 -0.00009 0.00075 66 3S -0.01851 -0.01052 0.00122 0.00030 -0.00017 67 3PX -0.01051 -0.00247 0.00027 0.00046 -0.00019 68 3PY -0.00009 0.00376 -0.00020 0.00026 -0.00033 69 3PZ 0.00307 -0.00087 0.00042 -0.00016 0.00037 70 4XX -0.00036 -0.00069 -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 -0.00384 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 -0.00071 -0.00045 -0.00023 -0.00005 82 2S 0.00727 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 -0.00345 0.00030 0.00008 0.00019 87 2S -0.00345 -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 0.00377 0.00094 -0.00024 -0.00007 0.00016 92 2S -0.00864 -0.00413 0.00031 0.00047 -0.00014 93 2PX -0.00229 0.00570 0.00025 -0.00038 -0.00074 94 2PY -0.01607 -0.00218 0.00054 0.00042 -0.00041 95 2PZ -0.00448 -0.00949 -0.00009 0.00098 0.00075 96 3S -0.01851 -0.01052 0.00030 0.00122 -0.00017 97 3PX -0.00009 0.00376 0.00026 -0.00020 -0.00033 98 3PY -0.01051 -0.00247 0.00046 0.00027 -0.00019 99 3PZ 0.00307 -0.00087 -0.00016 0.00042 0.00037 100 4XX 0.00101 0.00097 0.00002 0.00003 0.00007 101 4YY -0.00036 -0.00069 -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 -0.00384 0.00768 0.00036 -0.00016 -0.00066 107 2S 0.00768 0.01404 0.00000 -0.00033 -0.00039 108 3PX 0.00036 0.00000 -0.00001 0.00000 0.00002 109 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 110 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 111 15 H 1S -0.00145 -0.00345 0.00008 0.00030 0.00019 112 2S -0.00345 -0.00454 0.00024 0.00014 0.00022 113 3PX 0.00008 0.00024 0.00000 -0.00002 -0.00001 114 3PY -0.00030 -0.00014 0.00002 0.00001 0.00000 115 3PZ -0.00019 -0.00022 0.00001 0.00000 0.00002 116 16 H 1S 0.00529 -0.00071 -0.00023 -0.00045 -0.00005 117 2S 0.00727 0.00009 -0.00024 -0.00078 -0.00017 118 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 119 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 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 0.00014 0.00420 -0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02080 -0.00001 -0.00001 -0.00187 127 3PX -0.01888 -0.02474 -0.00069 -0.00066 -0.00117 128 3PY -0.01888 -0.02474 -0.00066 -0.00069 -0.00117 129 3PZ -0.01091 -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 0.13969 0.10133 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 0.00377 0.00094 0.00016 -0.00007 -0.00024 32 2S -0.00864 -0.00413 -0.00014 0.00047 0.00031 33 2PX -0.00448 -0.00949 0.00075 0.00098 -0.00009 34 2PY -0.01607 -0.00218 -0.00041 0.00042 0.00054 35 2PZ -0.00229 0.00570 -0.00074 -0.00038 0.00025 36 3S -0.01851 -0.01052 -0.00017 0.00122 0.00030 37 3PX 0.00307 -0.00087 0.00037 0.00042 -0.00016 38 3PY -0.01051 -0.00247 -0.00019 0.00027 0.00046 39 3PZ -0.00009 0.00376 -0.00033 -0.00020 0.00026 40 4XX -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 41 4YY -0.00036 -0.00069 -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 -0.00384 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 -0.00071 -0.00005 -0.00045 -0.00023 52 2S 0.00727 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 -0.00345 0.00019 0.00030 0.00008 57 2S -0.00345 -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 0.00377 0.00094 0.00016 -0.00024 -0.00007 62 2S -0.00864 -0.00413 -0.00014 0.00031 0.00047 63 2PX -0.00448 -0.00949 0.00075 -0.00009 0.00098 64 2PY -0.00229 0.00570 -0.00074 0.00025 -0.00038 65 2PZ -0.01607 -0.00218 -0.00041 0.00054 0.00042 66 3S -0.01851 -0.01052 -0.00017 0.00030 0.00122 67 3PX 0.00307 -0.00087 0.00037 -0.00016 0.00042 68 3PY -0.00009 0.00376 -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 -0.00069 -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 -0.00345 0.00019 0.00008 0.00030 77 2S -0.00345 -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 -0.00071 -0.00005 -0.00023 -0.00045 82 2S 0.00727 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 -0.00384 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 -0.00758 -0.00749 0.00015 0.00008 0.00008 92 2S 0.01738 0.01902 -0.00021 -0.00022 -0.00022 93 2PX -0.00649 -0.00081 -0.00007 0.00025 0.00025 94 2PY 0.02491 0.03833 0.00026 -0.00011 0.00024 95 2PZ 0.02491 0.03833 0.00026 0.00024 -0.00011 96 3S 0.03877 0.03447 -0.00028 -0.00068 -0.00068 97 3PX -0.00845 -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 0.00727 0.00002 -0.00002 0.00009 107 2S -0.00071 0.00009 0.00017 0.00026 0.00001 108 3PX -0.00023 -0.00024 0.00001 0.00001 0.00000 109 3PY 0.00005 0.00017 0.00001 0.00002 0.00000 110 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 111 15 H 1S 0.00529 0.00727 0.00002 0.00009 -0.00002 112 2S -0.00071 0.00009 0.00017 0.00001 0.00026 113 3PX -0.00023 -0.00024 0.00001 0.00000 0.00001 114 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 115 3PZ 0.00005 0.00017 0.00001 0.00000 0.00002 116 16 H 1S -0.01585 -0.02633 -0.00042 -0.00023 -0.00023 117 2S -0.02633 -0.03199 -0.00049 0.00000 0.00000 118 3PX -0.00042 -0.00049 -0.00001 0.00000 0.00000 119 3PY 0.00023 0.00000 0.00000 -0.00001 -0.00001 120 3PZ 0.00023 0.00000 0.00000 -0.00001 -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 0.00014 0.00420 -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 -0.02080 -0.00187 -0.00001 -0.00001 127 3PX -0.01091 -0.00353 -0.00132 -0.00057 -0.00057 128 3PY -0.01888 -0.02474 -0.00117 -0.00069 -0.00066 129 3PZ -0.01888 -0.02474 -0.00117 -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 2.05255 32 2S -0.05908 0.31572 33 2PX 0.00989 -0.01631 0.39267 34 2PY 0.00989 -0.01631 -0.04565 0.39267 35 2PZ -0.00989 0.01631 0.04565 0.04565 0.39267 36 3S -0.17760 0.28731 -0.04310 -0.04310 0.04310 37 3PX 0.00098 -0.00416 0.16216 -0.03886 0.03886 38 3PY 0.00098 -0.00416 -0.03886 0.16216 0.03886 39 3PZ -0.00098 0.00416 0.03886 0.03886 0.16216 40 4XX -0.01403 -0.00796 0.00397 -0.00053 0.00053 41 4YY -0.01403 -0.00796 -0.00053 0.00397 0.00053 42 4ZZ -0.01403 -0.00796 -0.00053 -0.00053 -0.00397 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 0.16924 0.15090 47 2S -0.01082 0.03058 -0.10990 0.12495 0.10990 48 3PX -0.00309 0.00580 0.00120 0.00473 0.00636 49 3PY 0.00368 -0.00660 0.00326 0.00196 -0.00326 50 3PZ 0.00309 -0.00580 0.00636 -0.00473 0.00120 51 7 H 1S -0.05842 0.11410 -0.15090 -0.15090 -0.16924 52 2S -0.01082 0.03058 -0.10990 -0.10990 -0.12495 53 3PX -0.00309 0.00580 0.00120 -0.00636 -0.00473 54 3PY -0.00309 0.00580 -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 0.16924 -0.15090 0.15090 57 2S -0.01082 0.03058 0.12495 -0.10990 0.10990 58 3PX 0.00368 -0.00660 0.00196 0.00326 -0.00326 59 3PY -0.00309 0.00580 0.00473 0.00120 0.00636 60 3PZ 0.00309 -0.00580 -0.00473 0.00636 0.00120 61 9 C 1S -0.00341 0.00556 -0.00334 0.00827 -0.00827 62 2S 0.00556 -0.01313 0.00787 -0.01909 0.01909 63 2PX -0.00334 0.00787 -0.00851 -0.00396 0.00396 64 2PY -0.00827 0.01909 0.00396 0.01545 -0.03940 65 2PZ 0.00827 -0.01909 -0.00396 -0.03940 0.01545 66 3S 0.01192 -0.01697 0.03427 -0.04000 0.04000 67 3PX -0.00593 0.00970 0.00654 -0.00312 0.00312 68 3PY -0.00626 0.00953 0.00333 0.00401 -0.02794 69 3PZ 0.00626 -0.00953 -0.00333 -0.02794 0.00401 70 4XX 0.00002 -0.00070 -0.00298 -0.00320 0.00320 71 4YY -0.00065 0.00106 0.00146 0.00240 -0.00298 72 4ZZ -0.00065 0.00106 0.00146 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 -0.00758 0.01738 0.00649 0.02491 -0.02491 77 2S -0.00749 0.01902 0.00081 0.03833 -0.03833 78 3PX -0.00015 0.00021 -0.00007 -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 0.00377 -0.00864 0.00229 -0.00448 0.01607 82 2S 0.00094 -0.00413 -0.00570 -0.00949 0.00218 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 0.00377 -0.00864 0.00229 -0.01607 0.00448 87 2S 0.00094 -0.00413 -0.00570 -0.00218 0.00949 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 -0.01313 -0.01909 0.00787 0.01909 93 2PX -0.00827 0.01909 0.01545 0.00396 -0.03940 94 2PY -0.00334 0.00787 -0.00396 -0.00851 0.00396 95 2PZ 0.00827 -0.01909 -0.03940 -0.00396 0.01545 96 3S 0.01192 -0.01697 -0.04000 0.03427 0.04000 97 3PX -0.00626 0.00953 0.00401 0.00333 -0.02794 98 3PY -0.00593 0.00970 -0.00312 0.00654 0.00312 99 3PZ 0.00626 -0.00953 -0.02794 -0.00333 0.00401 100 4XX -0.00065 0.00106 0.00240 0.00146 -0.00298 101 4YY 0.00002 -0.00070 -0.00320 -0.00298 0.00320 102 4ZZ -0.00065 0.00106 0.00298 0.00146 -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 -0.00758 0.01738 0.02491 0.00649 -0.02491 107 2S -0.00749 0.01902 0.03833 0.00081 -0.03833 108 3PX 0.00008 -0.00022 -0.00011 -0.00025 -0.00024 109 3PY -0.00015 0.00021 -0.00026 -0.00007 0.00026 110 3PZ -0.00008 0.00022 -0.00024 0.00025 -0.00011 111 15 H 1S 0.00377 -0.00864 -0.01607 0.00229 0.00448 112 2S 0.00094 -0.00413 -0.00218 -0.00570 0.00949 113 3PX -0.00007 0.00047 0.00042 0.00038 -0.00098 114 3PY 0.00024 -0.00031 -0.00054 0.00025 -0.00009 115 3PZ -0.00016 0.00014 0.00041 -0.00074 0.00075 116 16 H 1S 0.00377 -0.00864 -0.00448 0.00229 0.01607 117 2S 0.00094 -0.00413 -0.00949 -0.00570 0.00218 118 3PX 0.00016 -0.00014 0.00075 0.00074 0.00041 119 3PY 0.00024 -0.00031 0.00009 0.00025 0.00054 120 3PZ 0.00007 -0.00047 -0.00098 -0.00038 0.00042 121 17 N 1S 0.00668 -0.01105 -0.03003 -0.03003 0.03003 122 2S -0.00964 0.01515 0.06608 0.06608 -0.06608 123 2PX 0.03323 -0.06747 -0.11265 -0.11479 0.11479 124 2PY 0.03323 -0.06747 -0.11479 -0.11265 0.11479 125 2PZ -0.03323 0.06747 0.11479 0.11479 -0.11265 126 3S 0.00460 -0.01274 0.08958 0.08958 -0.08958 127 3PX 0.01284 -0.02772 -0.05808 -0.07259 0.07259 128 3PY 0.01284 -0.02772 -0.07259 -0.05808 0.07259 129 3PZ -0.01284 0.02772 0.07259 0.07259 -0.05808 130 4XX -0.00055 0.00066 -0.00954 0.00282 -0.00282 131 4YY -0.00055 0.00066 0.00282 -0.00954 -0.00282 132 4ZZ -0.00055 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 0.29847 37 3PX -0.00740 0.07120 38 3PY -0.00740 -0.02228 0.07120 39 3PZ 0.00740 0.02228 0.02228 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 0.11620 -0.06141 0.08594 0.06141 -0.00366 47 2S 0.03284 -0.04544 0.06247 0.04544 -0.00128 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 0.11620 -0.06141 -0.06141 -0.08594 -0.00366 52 2S 0.03284 -0.04544 -0.04544 -0.06247 -0.00128 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 0.11620 0.08594 -0.06141 0.06141 -0.00115 57 2S 0.03284 0.06247 -0.04544 0.04544 -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 0.01192 -0.00593 0.00626 -0.00626 0.00002 62 2S -0.01697 0.00970 -0.00953 0.00953 -0.00070 63 2PX 0.03427 0.00654 -0.00333 0.00333 -0.00298 64 2PY 0.04000 0.00312 0.00401 -0.02794 0.00320 65 2PZ -0.04000 -0.00312 -0.02794 0.00401 -0.00320 66 3S -0.01410 0.02243 -0.01465 0.01465 0.00051 67 3PX 0.02243 0.00811 -0.00141 0.00141 -0.00102 68 3PY 0.01465 0.00141 -0.00162 -0.01497 0.00095 69 3PZ -0.01465 -0.00141 -0.01497 -0.00162 -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 0.03877 0.00845 0.01166 -0.01166 0.00075 77 2S 0.03447 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 -0.01851 0.00009 0.00307 0.01051 0.00101 82 2S -0.01052 -0.00376 -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 -0.01851 0.00009 -0.01051 -0.00307 0.00101 87 2S -0.01052 -0.00376 -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 0.01192 0.00626 -0.00593 -0.00626 -0.00065 92 2S -0.01697 -0.00953 0.00970 0.00953 0.00106 93 2PX 0.04000 0.00401 0.00312 -0.02794 -0.00240 94 2PY 0.03427 -0.00333 0.00654 0.00333 0.00146 95 2PZ -0.04000 -0.02794 -0.00312 0.00401 0.00298 96 3S -0.01410 -0.01465 0.02243 0.01465 0.00004 97 3PX 0.01465 -0.00162 0.00141 -0.01497 -0.00091 98 3PY 0.02243 -0.00141 0.00811 0.00141 0.00014 99 3PZ -0.01465 -0.01497 -0.00141 -0.00162 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 0.03877 0.01166 0.00845 -0.01166 -0.00107 107 2S 0.03447 0.01656 0.00178 -0.01656 -0.00091 108 3PX -0.00068 -0.00016 -0.00036 -0.00024 -0.00001 109 3PY 0.00028 -0.00012 -0.00008 0.00012 0.00003 110 3PZ 0.00068 -0.00024 0.00036 -0.00016 0.00001 111 15 H 1S -0.01851 -0.01051 0.00009 -0.00307 -0.00036 112 2S -0.01052 -0.00247 -0.00376 0.00087 -0.00069 113 3PX 0.00122 0.00027 0.00020 -0.00042 -0.00004 114 3PY -0.00030 -0.00046 0.00026 -0.00016 0.00003 115 3PZ 0.00017 0.00019 -0.00033 0.00037 0.00004 116 16 H 1S -0.01851 0.00307 0.00009 0.01051 -0.00010 117 2S -0.01052 -0.00087 -0.00376 0.00247 -0.00006 118 3PX -0.00017 0.00037 0.00033 0.00019 -0.00003 119 3PY -0.00030 0.00016 0.00026 0.00046 0.00002 120 3PZ -0.00122 -0.00042 -0.00020 0.00027 0.00003 121 17 N 1S 0.02245 -0.00114 -0.00114 0.00114 -0.00055 122 2S -0.05582 0.00268 0.00268 -0.00268 0.00176 123 2PX -0.03413 -0.04485 -0.02966 0.02966 0.00955 124 2PY -0.03413 -0.02966 -0.04485 0.02966 -0.00298 125 2PZ 0.03413 0.02966 0.02966 -0.04485 0.00298 126 3S -0.09905 0.00502 0.00502 -0.00502 0.00289 127 3PX -0.00659 -0.02228 -0.01932 0.01932 0.00544 128 3PY -0.00659 -0.01932 -0.02228 0.01932 -0.00209 129 3PZ 0.00659 0.01932 0.01932 -0.02228 0.00209 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 -0.00128 -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 -0.00128 -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 -0.00128 -0.00128 -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 0.00146 0.00146 -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 0.00029 74 4XZ 0.00031 0.00011 -0.00006 0.00036 -0.00029 75 4YZ -0.00016 -0.00016 -0.00029 0.00029 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 -0.00069 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 -0.00069 -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 0.00002 -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 0.00146 -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 0.00029 -0.00006 104 4XZ 0.00031 -0.00016 -0.00029 0.00044 0.00029 105 4YZ -0.00016 0.00011 -0.00006 -0.00029 0.00036 106 14 H 1S 0.00075 -0.00107 0.00217 0.00157 -0.00217 107 2S 0.00040 -0.00091 0.00298 0.00114 -0.00298 108 3PX 0.00002 -0.00001 -0.00001 0.00002 -0.00002 109 3PY -0.00008 0.00003 -0.00003 -0.00007 0.00003 110 3PZ -0.00002 0.00001 -0.00002 -0.00002 -0.00001 111 15 H 1S 0.00101 -0.00010 -0.00161 0.00025 0.00025 112 2S 0.00097 -0.00006 -0.00140 0.00100 -0.00075 113 3PX 0.00003 -0.00003 0.00010 0.00005 -0.00006 114 3PY -0.00002 0.00002 -0.00004 -0.00004 0.00001 115 3PZ -0.00007 0.00003 -0.00005 -0.00001 -0.00001 116 16 H 1S 0.00101 -0.00036 -0.00025 0.00025 0.00161 117 2S 0.00097 -0.00069 0.00075 0.00100 0.00140 118 3PX 0.00007 -0.00004 -0.00001 0.00001 -0.00005 119 3PY -0.00002 0.00003 -0.00001 -0.00004 0.00004 120 3PZ -0.00003 0.00004 -0.00006 -0.00005 0.00010 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 0.00955 -0.00298 -0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00955 0.01560 -0.00490 -0.00490 126 3S 0.00289 0.00289 0.01226 -0.01226 -0.01226 127 3PX -0.00209 -0.00209 -0.00316 0.00316 0.00870 128 3PY 0.00544 -0.00209 -0.00316 0.00870 0.00316 129 3PZ 0.00209 -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 0.13969 0.10133 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 -0.03572 -0.00248 -0.00307 -0.00306 52 2S -0.03572 -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 -0.03572 0.00306 -0.00307 0.00248 57 2S -0.03572 -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 0.00377 0.00094 0.00024 -0.00016 -0.00007 62 2S -0.00864 -0.00413 -0.00031 0.00014 0.00047 63 2PX 0.00229 -0.00570 0.00025 -0.00074 0.00038 64 2PY 0.00448 0.00949 -0.00009 0.00075 -0.00098 65 2PZ -0.01607 -0.00218 -0.00054 0.00041 0.00042 66 3S -0.01851 -0.01052 -0.00030 0.00017 0.00122 67 3PX 0.00009 -0.00376 0.00026 -0.00033 0.00020 68 3PY -0.00307 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 -0.00069 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 -0.00071 0.00023 0.00005 -0.00045 77 2S 0.00727 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 -0.00345 -0.00008 -0.00019 0.00030 82 2S -0.00345 -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 -0.00384 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 -0.00758 -0.00749 -0.00008 -0.00015 0.00008 92 2S 0.01738 0.01902 0.00022 0.00021 -0.00022 93 2PX -0.02491 -0.03833 -0.00011 0.00026 -0.00024 94 2PY 0.00649 0.00081 0.00025 -0.00007 -0.00025 95 2PZ 0.02491 0.03833 -0.00024 -0.00026 -0.00011 96 3S 0.03877 0.03447 0.00068 0.00028 -0.00068 97 3PX -0.01166 -0.01656 -0.00016 0.00012 -0.00024 98 3PY 0.00845 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 -0.01585 -0.02633 0.00023 0.00042 -0.00023 107 2S -0.02633 -0.03199 0.00000 0.00049 0.00000 108 3PX -0.00023 0.00000 -0.00001 0.00000 0.00001 109 3PY 0.00042 0.00049 0.00000 -0.00001 0.00000 110 3PZ 0.00023 0.00000 0.00001 0.00000 -0.00001 111 15 H 1S 0.00529 0.00727 -0.00009 -0.00002 -0.00002 112 2S -0.00071 0.00009 -0.00001 -0.00017 0.00026 113 3PX -0.00045 -0.00078 0.00000 0.00001 -0.00001 114 3PY 0.00023 0.00024 0.00000 0.00001 -0.00001 115 3PZ 0.00005 0.00017 0.00000 -0.00001 0.00002 116 16 H 1S 0.00529 0.00727 0.00002 -0.00002 0.00009 117 2S -0.00071 0.00009 -0.00026 -0.00017 0.00001 118 3PX -0.00005 -0.00017 0.00002 0.00001 0.00000 119 3PY 0.00023 0.00024 0.00001 0.00001 0.00000 120 3PZ 0.00045 0.00078 -0.00001 -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 -0.00014 -0.00420 -0.00161 -0.00181 0.00161 125 2PZ -0.03041 -0.04534 0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02080 0.00001 0.00187 -0.00001 127 3PX 0.01888 0.02474 -0.00069 -0.00117 0.00066 128 3PY 0.01091 0.00353 -0.00057 -0.00132 0.00057 129 3PZ -0.01888 -0.02474 0.00066 0.00117 -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 0.13969 0.10133 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 -0.03572 0.00306 -0.00248 0.00307 57 2S -0.03572 -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 0.00377 0.00094 0.00024 0.00007 0.00016 62 2S -0.00864 -0.00413 -0.00031 -0.00047 -0.00014 63 2PX 0.00229 -0.00570 0.00025 -0.00038 0.00074 64 2PY 0.01607 0.00218 0.00054 0.00042 0.00041 65 2PZ -0.00448 -0.00949 0.00009 -0.00098 0.00075 66 3S -0.01851 -0.01052 -0.00030 -0.00122 -0.00017 67 3PX 0.00009 -0.00376 0.00026 -0.00020 0.00033 68 3PY 0.01051 0.00247 0.00046 0.00027 0.00019 69 3PZ 0.00307 -0.00087 0.00016 -0.00042 0.00037 70 4XX 0.00101 0.00097 -0.00002 -0.00003 0.00007 71 4YY -0.00036 -0.00069 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 -0.00071 0.00023 0.00045 -0.00005 77 2S 0.00727 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 -0.00384 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 -0.00345 -0.00008 -0.00030 0.00019 87 2S -0.00345 -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 0.00377 0.00094 0.00007 0.00024 0.00016 92 2S -0.00864 -0.00413 -0.00047 -0.00031 -0.00014 93 2PX 0.01607 0.00218 0.00042 0.00054 0.00041 94 2PY 0.00229 -0.00570 -0.00038 0.00025 0.00074 95 2PZ -0.00448 -0.00949 -0.00098 0.00009 0.00075 96 3S -0.01851 -0.01052 -0.00122 -0.00030 -0.00017 97 3PX 0.01051 0.00247 0.00027 0.00046 0.00019 98 3PY 0.00009 -0.00376 -0.00020 0.00026 0.00033 99 3PZ 0.00307 -0.00087 -0.00042 0.00016 0.00037 100 4XX -0.00036 -0.00069 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 0.00529 -0.00071 0.00045 0.00023 -0.00005 107 2S 0.00727 0.00009 0.00078 0.00024 -0.00017 108 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 109 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 110 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 111 15 H 1S -0.00145 -0.00345 -0.00030 -0.00008 0.00019 112 2S -0.00345 -0.00454 -0.00014 -0.00024 0.00022 113 3PX 0.00030 0.00014 0.00001 0.00002 0.00000 114 3PY -0.00008 -0.00024 -0.00002 0.00000 0.00001 115 3PZ -0.00019 -0.00022 0.00000 -0.00001 0.00002 116 16 H 1S -0.00384 0.00768 0.00016 -0.00036 -0.00066 117 2S 0.00768 0.01404 0.00033 0.00000 -0.00039 118 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 119 3PY -0.00036 0.00000 0.00000 -0.00001 -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 0.00014 0.00420 0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02080 0.00001 0.00001 -0.00187 127 3PX 0.01888 0.02474 -0.00069 -0.00066 0.00117 128 3PY 0.01888 0.02474 -0.00066 -0.00069 0.00117 129 3PZ -0.01091 -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 0.13969 0.10133 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 -0.00758 -0.00749 -0.00015 -0.00008 0.00008 62 2S 0.01738 0.01902 0.00021 0.00022 -0.00022 63 2PX 0.00649 0.00081 -0.00007 0.00025 -0.00025 64 2PY -0.02491 -0.03833 0.00026 -0.00011 -0.00024 65 2PZ 0.02491 0.03833 -0.00026 -0.00024 -0.00011 66 3S 0.03877 0.03447 0.00028 0.00068 -0.00068 67 3PX 0.00845 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 -0.02633 0.00042 0.00023 -0.00023 77 2S -0.02633 -0.03199 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 0.00727 -0.00002 0.00002 0.00009 82 2S -0.00071 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 0.00727 -0.00002 -0.00009 -0.00002 87 2S -0.00071 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 0.00377 0.00094 -0.00016 0.00024 -0.00007 92 2S -0.00864 -0.00413 0.00014 -0.00031 0.00047 93 2PX 0.00448 0.00949 0.00075 -0.00009 -0.00098 94 2PY 0.00229 -0.00570 -0.00074 0.00025 0.00038 95 2PZ -0.01607 -0.00218 0.00041 -0.00054 0.00042 96 3S -0.01851 -0.01052 0.00017 -0.00030 0.00122 97 3PX -0.00307 0.00087 0.00037 -0.00016 -0.00042 98 3PY 0.00009 -0.00376 -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 -0.00069 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 0.00529 -0.00071 0.00005 0.00023 -0.00045 107 2S 0.00727 0.00009 0.00017 0.00024 -0.00078 108 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 109 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 110 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 111 15 H 1S -0.00384 0.00768 0.00066 -0.00036 -0.00016 112 2S 0.00768 0.01404 0.00039 0.00000 -0.00033 113 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 114 3PY -0.00036 0.00000 0.00002 -0.00001 0.00000 115 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 116 16 H 1S -0.00145 -0.00345 -0.00019 -0.00008 0.00030 117 2S -0.00345 -0.00454 -0.00022 -0.00024 0.00014 118 3PX 0.00019 0.00022 0.00002 0.00001 0.00000 119 3PY -0.00008 -0.00024 -0.00001 0.00000 0.00002 120 3PZ -0.00030 -0.00014 0.00000 -0.00002 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 -0.00014 -0.00420 -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 -0.02080 0.00187 0.00001 -0.00001 127 3PX 0.01091 0.00353 -0.00132 -0.00057 0.00057 128 3PY 0.01888 0.02474 -0.00117 -0.00069 0.00066 129 3PZ -0.01888 -0.02474 0.00117 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 2.05255 62 2S -0.05908 0.31572 63 2PX 0.00989 -0.01631 0.39267 64 2PY -0.00989 0.01631 0.04565 0.39267 65 2PZ 0.00989 -0.01631 -0.04565 0.04565 0.39267 66 3S -0.17760 0.28731 -0.04310 0.04310 -0.04310 67 3PX 0.00098 -0.00416 0.16216 0.03886 -0.03886 68 3PY -0.00098 0.00416 0.03886 0.16216 0.03886 69 3PZ 0.00098 -0.00416 -0.03886 0.03886 0.16216 70 4XX -0.01403 -0.00796 0.00397 0.00053 -0.00053 71 4YY -0.01403 -0.00796 -0.00053 -0.00397 -0.00053 72 4ZZ -0.01403 -0.00796 -0.00053 0.00053 0.00397 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 0.16924 0.15090 -0.15090 77 2S -0.01082 0.03058 0.12495 0.10990 -0.10990 78 3PX 0.00368 -0.00660 0.00196 -0.00326 0.00326 79 3PY 0.00309 -0.00580 -0.00473 0.00120 0.00636 80 3PZ -0.00309 0.00580 0.00473 0.00636 0.00120 81 11 H 1S -0.05842 0.11410 -0.15090 -0.16924 -0.15090 82 2S -0.01082 0.03058 -0.10990 -0.12495 -0.10990 83 3PX -0.00309 0.00580 0.00120 -0.00473 -0.00636 84 3PY -0.00368 0.00660 -0.00326 0.00196 -0.00326 85 3PZ -0.00309 0.00580 -0.00636 -0.00473 0.00120 86 12 H 1S -0.05842 0.11410 -0.15090 0.15090 0.16924 87 2S -0.01082 0.03058 -0.10990 0.10990 0.12495 88 3PX -0.00309 0.00580 0.00120 0.00636 0.00473 89 3PY 0.00309 -0.00580 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 -0.01313 -0.01909 0.01909 0.00787 93 2PX -0.00827 0.01909 0.01545 -0.03940 0.00396 94 2PY 0.00827 -0.01909 -0.03940 0.01545 -0.00396 95 2PZ -0.00334 0.00787 -0.00396 0.00396 -0.00851 96 3S 0.01192 -0.01697 -0.04000 0.04000 0.03427 97 3PX -0.00626 0.00953 0.00401 -0.02794 0.00333 98 3PY 0.00626 -0.00953 -0.02794 0.00401 -0.00333 99 3PZ -0.00593 0.00970 -0.00312 0.00312 0.00654 100 4XX -0.00065 0.00106 0.00240 -0.00298 0.00146 101 4YY -0.00065 0.00106 0.00298 -0.00240 0.00146 102 4ZZ 0.00002 -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 0.00377 -0.00864 -0.01607 0.00448 0.00229 107 2S 0.00094 -0.00413 -0.00218 0.00949 -0.00570 108 3PX -0.00007 0.00047 0.00042 -0.00098 0.00038 109 3PY -0.00016 0.00014 0.00041 0.00075 -0.00074 110 3PZ 0.00024 -0.00031 -0.00054 -0.00009 0.00025 111 15 H 1S -0.00758 0.01738 0.02491 -0.02491 0.00649 112 2S -0.00749 0.01902 0.03833 -0.03833 0.00081 113 3PX 0.00008 -0.00022 -0.00011 -0.00024 -0.00025 114 3PY -0.00008 0.00022 -0.00024 -0.00011 0.00025 115 3PZ -0.00015 0.00021 -0.00026 0.00026 -0.00007 116 16 H 1S 0.00377 -0.00864 -0.00448 0.01607 0.00229 117 2S 0.00094 -0.00413 -0.00949 0.00218 -0.00570 118 3PX 0.00016 -0.00014 0.00075 0.00041 0.00074 119 3PY 0.00007 -0.00047 -0.00098 0.00042 -0.00038 120 3PZ 0.00024 -0.00031 0.00009 0.00054 0.00025 121 17 N 1S 0.00668 -0.01105 -0.03003 0.03003 -0.03003 122 2S -0.00964 0.01515 0.06608 -0.06608 0.06608 123 2PX 0.03323 -0.06747 -0.11265 0.11479 -0.11479 124 2PY -0.03323 0.06747 0.11479 -0.11265 0.11479 125 2PZ 0.03323 -0.06747 -0.11479 0.11479 -0.11265 126 3S 0.00460 -0.01274 0.08958 -0.08958 0.08958 127 3PX 0.01284 -0.02772 -0.05808 0.07259 -0.07259 128 3PY -0.01284 0.02772 0.07259 -0.05808 0.07259 129 3PZ 0.01284 -0.02772 -0.07259 0.07259 -0.05808 130 4XX -0.00055 0.00066 -0.00954 -0.00282 0.00282 131 4YY -0.00055 0.00066 0.00282 0.00954 0.00282 132 4ZZ -0.00055 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 0.29847 67 3PX -0.00740 0.07120 68 3PY 0.00740 0.02228 0.07120 69 3PZ -0.00740 -0.02228 0.02228 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 0.11620 0.08594 0.06141 -0.06141 -0.00115 77 2S 0.03284 0.06247 0.04544 -0.04544 -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 0.11620 -0.06141 -0.08594 -0.06141 -0.00366 82 2S 0.03284 -0.04544 -0.06247 -0.04544 -0.00128 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 0.11620 -0.06141 0.06141 0.08594 -0.00366 87 2S 0.03284 -0.04544 0.04544 0.06247 -0.00128 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 0.01192 0.00626 -0.00626 -0.00593 -0.00065 92 2S -0.01697 -0.00953 0.00953 0.00970 0.00106 93 2PX 0.04000 0.00401 -0.02794 0.00312 -0.00240 94 2PY -0.04000 -0.02794 0.00401 -0.00312 0.00298 95 2PZ 0.03427 -0.00333 0.00333 0.00654 0.00146 96 3S -0.01410 -0.01465 0.01465 0.02243 0.00004 97 3PX 0.01465 -0.00162 -0.01497 0.00141 -0.00091 98 3PY -0.01465 -0.01497 -0.00162 -0.00141 0.00064 99 3PZ 0.02243 -0.00141 0.00141 0.00811 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 -0.01851 -0.01051 -0.00307 0.00009 -0.00036 107 2S -0.01052 -0.00247 0.00087 -0.00376 -0.00069 108 3PX 0.00122 0.00027 -0.00042 0.00020 -0.00004 109 3PY 0.00017 0.00019 0.00037 -0.00033 0.00004 110 3PZ -0.00030 -0.00046 -0.00016 0.00026 0.00003 111 15 H 1S 0.03877 0.01166 -0.01166 0.00845 -0.00107 112 2S 0.03447 0.01656 -0.01656 0.00178 -0.00091 113 3PX -0.00068 -0.00016 -0.00024 -0.00036 -0.00001 114 3PY 0.00068 -0.00024 -0.00016 0.00036 0.00001 115 3PZ 0.00028 -0.00012 0.00012 -0.00008 0.00003 116 16 H 1S -0.01851 0.00307 0.01051 0.00009 -0.00010 117 2S -0.01052 -0.00087 0.00247 -0.00376 -0.00006 118 3PX -0.00017 0.00037 0.00019 0.00033 -0.00003 119 3PY -0.00122 -0.00042 0.00027 -0.00020 0.00003 120 3PZ -0.00030 0.00016 0.00046 0.00026 0.00002 121 17 N 1S 0.02245 -0.00114 0.00114 -0.00114 -0.00055 122 2S -0.05582 0.00268 -0.00268 0.00268 0.00176 123 2PX -0.03413 -0.04485 0.02966 -0.02966 0.00955 124 2PY 0.03413 0.02966 -0.04485 0.02966 0.00298 125 2PZ -0.03413 -0.02966 0.02966 -0.04485 -0.00298 126 3S -0.09905 0.00502 -0.00502 0.00502 0.00289 127 3PX -0.00659 -0.02228 0.01932 -0.01932 0.00544 128 3PY 0.00659 0.01932 -0.02228 0.01932 0.00209 129 3PZ -0.00659 -0.01932 0.01932 -0.02228 -0.00209 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 -0.00128 -0.00128 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 -0.00128 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 -0.00128 -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 0.00002 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 0.00146 -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 -0.00029 0.00029 104 4XZ -0.00031 0.00016 0.00029 0.00036 -0.00006 105 4YZ 0.00011 -0.00016 -0.00029 -0.00006 0.00036 106 14 H 1S -0.00010 0.00101 0.00025 -0.00161 0.00025 107 2S -0.00006 0.00097 0.00100 -0.00140 -0.00075 108 3PX -0.00003 0.00003 0.00005 0.00010 -0.00006 109 3PY 0.00003 -0.00007 -0.00001 -0.00005 -0.00001 110 3PZ 0.00002 -0.00002 -0.00004 -0.00004 0.00001 111 15 H 1S -0.00107 0.00075 0.00157 0.00217 -0.00217 112 2S -0.00091 0.00040 0.00114 0.00298 -0.00298 113 3PX -0.00001 0.00002 0.00002 -0.00001 -0.00002 114 3PY 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 115 3PZ 0.00003 -0.00008 -0.00007 -0.00003 0.00003 116 16 H 1S -0.00036 0.00101 0.00025 -0.00025 0.00161 117 2S -0.00069 0.00097 0.00100 0.00075 0.00140 118 3PX -0.00004 0.00007 0.00001 -0.00001 -0.00005 119 3PY 0.00004 -0.00003 -0.00005 -0.00006 0.00010 120 3PZ 0.00003 -0.00002 -0.00004 -0.00001 0.00004 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 -0.00955 0.00298 -0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00955 0.01560 -0.00490 0.00490 126 3S 0.00289 0.00289 -0.01226 0.01226 -0.01226 127 3PX -0.00209 -0.00209 0.00316 -0.00316 0.00870 128 3PY -0.00544 0.00209 -0.00316 0.00870 -0.00316 129 3PZ -0.00209 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 0.13969 0.10133 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 -0.03572 -0.00307 -0.00306 -0.00248 82 2S -0.03572 -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 -0.03572 -0.00307 0.00248 0.00306 87 2S -0.03572 -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 0.00377 0.00094 -0.00016 -0.00007 0.00024 92 2S -0.00864 -0.00413 0.00014 0.00047 -0.00031 93 2PX 0.00448 0.00949 0.00075 -0.00098 -0.00009 94 2PY -0.01607 -0.00218 0.00041 0.00042 -0.00054 95 2PZ 0.00229 -0.00570 -0.00074 0.00038 0.00025 96 3S -0.01851 -0.01052 0.00017 0.00122 -0.00030 97 3PX -0.00307 0.00087 0.00037 -0.00042 -0.00016 98 3PY -0.01051 -0.00247 0.00019 0.00027 -0.00046 99 3PZ 0.00009 -0.00376 -0.00033 0.00020 0.00026 100 4XX -0.00010 -0.00006 0.00003 -0.00003 0.00002 101 4YY -0.00036 -0.00069 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 -0.00384 0.00768 0.00066 -0.00016 -0.00036 107 2S 0.00768 0.01404 0.00039 -0.00033 0.00000 108 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 109 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 110 3PZ -0.00036 0.00000 0.00002 0.00000 -0.00001 111 15 H 1S 0.00529 -0.00071 0.00005 -0.00045 0.00023 112 2S 0.00727 0.00009 0.00017 -0.00078 0.00024 113 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 114 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 116 16 H 1S -0.00145 -0.00345 -0.00019 0.00030 -0.00008 117 2S -0.00345 -0.00454 -0.00022 0.00014 -0.00024 118 3PX 0.00019 0.00022 0.00002 0.00000 0.00001 119 3PY -0.00030 -0.00014 0.00000 0.00001 -0.00002 120 3PZ -0.00008 -0.00024 -0.00001 0.00002 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 -0.00014 -0.00420 -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 -0.02080 0.00187 -0.00001 0.00001 127 3PX 0.01091 0.00353 -0.00132 0.00057 -0.00057 128 3PY -0.01888 -0.02474 0.00117 -0.00069 0.00066 129 3PZ 0.01888 0.02474 -0.00117 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 0.13969 0.10133 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 -0.03572 -0.00248 0.00307 0.00306 87 2S -0.03572 -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 0.00377 0.00094 0.00007 0.00016 0.00024 92 2S -0.00864 -0.00413 -0.00047 -0.00014 -0.00031 93 2PX 0.01607 0.00218 0.00042 0.00041 0.00054 94 2PY -0.00448 -0.00949 -0.00098 0.00075 0.00009 95 2PZ 0.00229 -0.00570 -0.00038 0.00074 0.00025 96 3S -0.01851 -0.01052 -0.00122 -0.00017 -0.00030 97 3PX 0.01051 0.00247 0.00027 0.00019 0.00046 98 3PY 0.00307 -0.00087 -0.00042 0.00037 0.00016 99 3PZ 0.00009 -0.00376 -0.00020 0.00033 0.00026 100 4XX -0.00036 -0.00069 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 -0.00145 -0.00345 -0.00030 0.00019 -0.00008 107 2S -0.00345 -0.00454 -0.00014 0.00022 -0.00024 108 3PX 0.00030 0.00014 0.00001 0.00000 0.00002 109 3PY -0.00019 -0.00022 0.00000 0.00002 -0.00001 110 3PZ -0.00008 -0.00024 -0.00002 0.00001 0.00000 111 15 H 1S 0.00529 -0.00071 0.00045 -0.00005 0.00023 112 2S 0.00727 0.00009 0.00078 -0.00017 0.00024 113 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 115 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 116 16 H 1S -0.00384 0.00768 0.00016 -0.00066 -0.00036 117 2S 0.00768 0.01404 0.00033 -0.00039 0.00000 118 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 119 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 120 3PZ -0.00036 0.00000 0.00000 -0.00002 -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 0.00014 0.00420 0.00161 -0.00181 0.00161 125 2PZ 0.03041 0.04534 -0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02080 0.00001 -0.00187 0.00001 127 3PX 0.01888 0.02474 -0.00069 0.00117 -0.00066 128 3PY -0.01091 -0.00353 0.00057 -0.00132 0.00057 129 3PZ 0.01888 0.02474 -0.00066 0.00117 -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 0.13969 0.10133 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 -0.00758 -0.00749 -0.00008 0.00008 -0.00015 92 2S 0.01738 0.01902 0.00022 -0.00022 0.00021 93 2PX -0.02491 -0.03833 -0.00011 -0.00024 0.00026 94 2PY 0.02491 0.03833 -0.00024 -0.00011 -0.00026 95 2PZ 0.00649 0.00081 0.00025 -0.00025 -0.00007 96 3S 0.03877 0.03447 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 0.00845 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 0.00529 0.00727 -0.00009 -0.00002 -0.00002 107 2S -0.00071 0.00009 -0.00001 0.00026 -0.00017 108 3PX -0.00045 -0.00078 0.00000 -0.00001 0.00001 109 3PY 0.00005 0.00017 0.00000 0.00002 -0.00001 110 3PZ 0.00023 0.00024 0.00000 -0.00001 0.00001 111 15 H 1S -0.01585 -0.02633 0.00023 -0.00023 0.00042 112 2S -0.02633 -0.03199 0.00000 0.00000 0.00049 113 3PX -0.00023 0.00000 -0.00001 0.00001 0.00000 114 3PY 0.00023 0.00000 0.00001 -0.00001 0.00000 115 3PZ 0.00042 0.00049 0.00000 0.00000 -0.00001 116 16 H 1S 0.00529 0.00727 0.00002 0.00009 -0.00002 117 2S -0.00071 0.00009 -0.00026 0.00001 -0.00017 118 3PX -0.00005 -0.00017 0.00002 0.00000 0.00001 119 3PY 0.00045 0.00078 -0.00001 0.00000 -0.00001 120 3PZ 0.00023 0.00024 0.00001 0.00000 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 -0.00014 -0.00420 -0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02080 0.00001 -0.00001 0.00187 127 3PX 0.01888 0.02474 -0.00069 0.00066 -0.00117 128 3PY -0.01888 -0.02474 0.00066 -0.00069 0.00117 129 3PZ 0.01091 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 2.05255 92 2S -0.05908 0.31572 93 2PX -0.00989 0.01631 0.39267 94 2PY 0.00989 -0.01631 0.04565 0.39267 95 2PZ 0.00989 -0.01631 0.04565 -0.04565 0.39267 96 3S -0.17760 0.28731 0.04310 -0.04310 -0.04310 97 3PX -0.00098 0.00416 0.16216 0.03886 0.03886 98 3PY 0.00098 -0.00416 0.03886 0.16216 -0.03886 99 3PZ 0.00098 -0.00416 0.03886 -0.03886 0.16216 100 4XX -0.01403 -0.00796 -0.00397 -0.00053 -0.00053 101 4YY -0.01403 -0.00796 0.00053 0.00397 -0.00053 102 4ZZ -0.01403 -0.00796 0.00053 -0.00053 0.00397 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 0.16924 -0.15090 107 2S -0.01082 0.03058 0.10990 0.12495 -0.10990 108 3PX 0.00309 -0.00580 0.00120 -0.00473 0.00636 109 3PY 0.00368 -0.00660 -0.00326 0.00196 0.00326 110 3PZ -0.00309 0.00580 0.00636 0.00473 0.00120 111 15 H 1S -0.05842 0.11410 0.15090 -0.15090 0.16924 112 2S -0.01082 0.03058 0.10990 -0.10990 0.12495 113 3PX 0.00309 -0.00580 0.00120 0.00636 -0.00473 114 3PY -0.00309 0.00580 0.00636 0.00120 0.00473 115 3PZ 0.00368 -0.00660 -0.00326 0.00326 0.00196 116 16 H 1S -0.05842 0.11410 -0.16924 -0.15090 -0.15090 117 2S -0.01082 0.03058 -0.12495 -0.10990 -0.10990 118 3PX -0.00368 0.00660 0.00196 -0.00326 -0.00326 119 3PY -0.00309 0.00580 -0.00473 0.00120 -0.00636 120 3PZ -0.00309 0.00580 -0.00473 -0.00636 0.00120 121 17 N 1S 0.00668 -0.01105 0.03003 -0.03003 -0.03003 122 2S -0.00964 0.01515 -0.06608 0.06608 0.06608 123 2PX -0.03323 0.06747 -0.11265 0.11479 0.11479 124 2PY 0.03323 -0.06747 0.11479 -0.11265 -0.11479 125 2PZ 0.03323 -0.06747 0.11479 -0.11479 -0.11265 126 3S 0.00460 -0.01274 -0.08958 0.08958 0.08958 127 3PX -0.01284 0.02772 -0.05808 0.07259 0.07259 128 3PY 0.01284 -0.02772 0.07259 -0.05808 -0.07259 129 3PZ 0.01284 -0.02772 0.07259 -0.07259 -0.05808 130 4XX -0.00055 0.00066 0.00954 0.00282 0.00282 131 4YY -0.00055 0.00066 -0.00282 -0.00954 0.00282 132 4ZZ -0.00055 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 0.29847 97 3PX 0.00740 0.07120 98 3PY -0.00740 0.02228 0.07120 99 3PZ -0.00740 0.02228 -0.02228 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 0.11620 0.06141 0.08594 -0.06141 -0.00366 107 2S 0.03284 0.04544 0.06247 -0.04544 -0.00128 108 3PX -0.00530 0.00059 -0.00219 0.00290 0.00012 109 3PY -0.00683 -0.00101 0.00038 0.00101 0.00017 110 3PZ 0.00530 0.00290 0.00219 0.00059 -0.00019 111 15 H 1S 0.11620 0.06141 -0.06141 0.08594 -0.00366 112 2S 0.03284 0.04544 -0.04544 0.06247 -0.00128 113 3PX -0.00530 0.00059 0.00290 -0.00219 0.00012 114 3PY 0.00530 0.00290 0.00059 0.00219 -0.00019 115 3PZ -0.00683 -0.00101 0.00101 0.00038 0.00017 116 16 H 1S 0.11620 -0.08594 -0.06141 -0.06141 -0.00115 117 2S 0.03284 -0.06247 -0.04544 -0.04544 -0.00008 118 3PX 0.00683 0.00038 -0.00101 -0.00101 -0.00015 119 3PY 0.00530 -0.00219 0.00059 -0.00290 -0.00008 120 3PZ 0.00530 -0.00219 -0.00290 0.00059 -0.00008 121 17 N 1S 0.02245 0.00114 -0.00114 -0.00114 -0.00055 122 2S -0.05582 -0.00268 0.00268 0.00268 0.00176 123 2PX 0.03413 -0.04485 0.02966 0.02966 -0.00955 124 2PY -0.03413 0.02966 -0.04485 -0.02966 -0.00298 125 2PZ -0.03413 0.02966 -0.02966 -0.04485 -0.00298 126 3S -0.09905 -0.00502 0.00502 0.00502 0.00289 127 3PX 0.00659 -0.02228 0.01932 0.01932 -0.00544 128 3PY -0.00659 0.01932 -0.02228 -0.01932 -0.00209 129 3PZ -0.00659 0.01932 -0.01932 -0.02228 -0.00209 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 -0.00115 -0.00366 0.00840 -0.00735 -0.00840 107 2S -0.00008 -0.00128 0.00645 -0.00586 -0.00645 108 3PX 0.00008 0.00019 -0.00029 0.00024 -0.00007 109 3PY 0.00015 0.00017 -0.00022 -0.00016 0.00022 110 3PZ -0.00008 -0.00012 -0.00007 -0.00024 -0.00029 111 15 H 1S -0.00366 -0.00115 -0.00735 0.00840 -0.00840 112 2S -0.00128 -0.00008 -0.00586 0.00645 -0.00645 113 3PX 0.00019 0.00008 0.00024 -0.00029 -0.00007 114 3PY -0.00012 -0.00008 -0.00024 -0.00007 -0.00029 115 3PZ 0.00017 0.00015 -0.00016 -0.00022 0.00022 116 16 H 1S -0.00366 -0.00366 0.00840 0.00840 0.00735 117 2S -0.00128 -0.00128 0.00645 0.00645 0.00586 118 3PX -0.00017 -0.00017 0.00022 0.00022 -0.00016 119 3PY -0.00012 -0.00019 0.00029 -0.00007 0.00024 120 3PZ -0.00019 -0.00012 -0.00007 0.00029 0.00024 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 0.00955 -0.00298 0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00955 0.01560 0.00490 -0.00490 126 3S 0.00289 0.00289 -0.01226 -0.01226 0.01226 127 3PX 0.00209 0.00209 -0.00316 -0.00316 0.00870 128 3PY 0.00544 -0.00209 0.00316 0.00870 -0.00316 129 3PZ -0.00209 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 0.13969 0.10133 108 3PX -0.00564 -0.00316 0.00026 109 3PY -0.00399 -0.00180 0.00013 0.00021 110 3PZ 0.00564 0.00316 -0.00012 -0.00013 0.00026 111 15 H 1S -0.02213 -0.03572 0.00248 -0.00307 0.00306 112 2S -0.03572 -0.03165 0.00282 -0.00119 0.00124 113 3PX 0.00248 0.00282 -0.00003 0.00010 -0.00004 114 3PY 0.00306 0.00124 -0.00004 -0.00012 0.00023 115 3PZ -0.00307 -0.00119 0.00010 0.00020 -0.00012 116 16 H 1S -0.02213 -0.03572 -0.00306 -0.00307 -0.00248 117 2S -0.03572 -0.03165 -0.00124 -0.00119 -0.00282 118 3PX 0.00307 0.00119 -0.00012 -0.00020 0.00010 119 3PY 0.00306 0.00124 -0.00023 -0.00012 0.00004 120 3PZ -0.00248 -0.00282 -0.00004 -0.00010 -0.00003 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 -0.00014 -0.00420 0.00161 -0.00181 -0.00161 125 2PZ 0.03041 0.04534 0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02080 -0.00001 0.00187 0.00001 127 3PX -0.01888 -0.02474 -0.00069 0.00117 0.00066 128 3PY 0.01091 0.00353 0.00057 -0.00132 -0.00057 129 3PZ 0.01888 0.02474 0.00066 -0.00117 -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 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.13969 0.10133 113 3PX -0.00564 -0.00316 0.00026 114 3PY 0.00564 0.00316 -0.00012 0.00026 115 3PZ -0.00399 -0.00180 0.00013 -0.00013 0.00021 116 16 H 1S -0.02213 -0.03572 -0.00306 -0.00248 -0.00307 117 2S -0.03572 -0.03165 -0.00124 -0.00282 -0.00119 118 3PX 0.00307 0.00119 -0.00012 0.00010 -0.00020 119 3PY -0.00248 -0.00282 -0.00004 -0.00003 -0.00010 120 3PZ 0.00306 0.00124 -0.00023 0.00004 -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 -0.00014 -0.00420 0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02080 -0.00001 0.00001 0.00187 127 3PX -0.01888 -0.02474 -0.00069 0.00066 0.00117 128 3PY 0.01888 0.02474 0.00066 -0.00069 -0.00117 129 3PZ 0.01091 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 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.13969 0.10133 118 3PX 0.00399 0.00180 0.00021 119 3PY 0.00564 0.00316 0.00013 0.00026 120 3PZ 0.00564 0.00316 0.00013 0.00012 0.00026 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 0.00014 0.00420 -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 -0.02080 -0.00187 0.00001 0.00001 127 3PX -0.01091 -0.00353 -0.00132 0.00057 0.00057 128 3PY 0.01888 0.02474 0.00117 -0.00069 -0.00066 129 3PZ 0.01888 0.02474 0.00117 -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 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.11907 0.40081 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53109 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.22669 0.50010 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.30744 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.30744 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.30744 130 4XX -0.01350 -0.00722 0.00000 0.00000 0.00000 131 4YY -0.01350 -0.00722 0.00000 0.00000 0.00000 132 4ZZ -0.01350 -0.00722 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.01606 134 4XZ 0.00000 0.00000 0.00000 0.01606 0.00000 135 4YZ 0.00000 0.00000 0.01606 0.00000 0.00000 126 127 128 129 130 126 3S 0.64214 127 3PX 0.00000 0.18061 128 3PY 0.00000 0.00000 0.18061 129 3PZ 0.00000 0.00000 0.00000 0.18061 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 2.05255 2 2S -0.01294 0.31572 3 2PX 0.00000 0.00000 0.39267 4 2PY 0.00000 0.00000 0.00000 0.39267 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 6 3S -0.03272 0.23338 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 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 0.03121 0.03193 0.03660 0.03193 17 2S -0.00100 0.01456 0.01674 0.01945 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 0.03121 0.03193 0.03193 0.03660 22 2S -0.00100 0.01456 0.01674 0.01674 0.01945 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 0.03121 0.03660 0.03193 0.03193 27 2S -0.00100 0.01456 0.01945 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 0.00021 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 0.00021 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 0.00021 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 0.00000 -0.00002 107 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 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 0.00006 -0.00008 -0.00017 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 0.00000 0.00020 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 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00945 0.00945 124 2PY -0.00014 0.00516 0.00945 0.00425 0.00945 125 2PZ -0.00014 0.00516 0.00945 0.00945 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 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 0.29847 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 0.04380 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 0.04380 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 0.04380 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 0.00021 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 0.00112 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 0.00021 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 0.00112 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 0.00021 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 0.00009 -0.00063 0.00000 107 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 108 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 111 15 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 112 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 113 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 114 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 117 2S 0.00112 0.00003 0.00097 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 -0.04566 0.00174 0.00174 0.00174 0.00062 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 0.00000 -0.00003 0.00000 0.00001 -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 -0.00003 0.00000 0.00001 0.00000 -0.00002 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 0.00000 -0.00001 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 0.00062 0.00062 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 0.09196 0.10133 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 0.00112 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 -0.00003 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 0.00000 0.00001 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 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 0.00000 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 0.09196 0.10133 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 0.00112 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 0.00031 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 -0.00003 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 -0.00015 -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 0.09196 0.10133 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 0.00112 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 0.00001 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 0.00000 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 2.05255 32 2S -0.01294 0.31572 33 2PX 0.00000 0.00000 0.39267 34 2PY 0.00000 0.00000 0.00000 0.39267 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 36 3S -0.03272 0.23338 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 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 0.03121 0.03193 0.03660 0.03193 47 2S -0.00100 0.01456 0.01674 0.01945 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 0.03121 0.03193 0.03193 0.03660 52 2S -0.00100 0.01456 0.01674 0.01674 0.01945 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 0.03121 0.03660 0.03193 0.03193 57 2S -0.00100 0.01456 0.01945 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 0.00021 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 0.00021 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 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00020 0.00000 0.00020 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 -0.00002 0.00000 0.00000 112 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 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 -0.00017 0.00006 -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 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00945 0.00945 124 2PY -0.00014 0.00516 0.00945 0.00425 0.00945 125 2PZ -0.00014 0.00516 0.00945 0.00945 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 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 0.29847 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 0.04380 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 0.04380 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 0.04380 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 0.00021 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 0.00112 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 0.00021 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 0.00009 0.00008 0.00002 0.00008 0.00000 107 2S 0.00112 0.00097 0.00003 0.00097 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 -0.00063 0.00000 0.00009 0.00000 112 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 113 3PX -0.00002 -0.00001 0.00000 -0.00001 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 -0.00038 0.00009 0.00000 -0.00063 0.00000 117 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 3PZ -0.00002 -0.00001 0.00000 -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 -0.04566 0.00174 0.00174 0.00174 0.00062 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 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 -0.00002 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 0.00002 -0.00003 0.00000 -0.00002 0.00001 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 0.00062 0.00062 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 0.09196 0.10133 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 0.00112 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 0.00000 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 0.00000 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 0.09196 0.10133 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 0.00000 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 0.00000 0.00001 118 3PX 0.00000 0.00001 0.00000 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 0.00000 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 0.09196 0.10133 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 0.00112 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 0.00000 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 0.00000 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 -0.00003 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 0.00000 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 2.05255 62 2S -0.01294 0.31572 63 2PX 0.00000 0.00000 0.39267 64 2PY 0.00000 0.00000 0.00000 0.39267 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 66 3S -0.03272 0.23338 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 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 0.03121 0.03660 0.03193 0.03193 77 2S -0.00100 0.01456 0.01945 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 0.03121 0.03193 0.03660 0.03193 82 2S -0.00100 0.01456 0.01674 0.01945 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 0.03121 0.03193 0.03193 0.03660 87 2S -0.00100 0.01456 0.01674 0.01674 0.01945 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 0.00021 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 -0.00002 0.00000 0.00000 107 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 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 0.00020 0.00020 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 -0.00002 0.00000 117 2S 0.00000 -0.00014 -0.00017 -0.00008 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 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00945 0.00945 124 2PY -0.00014 0.00516 0.00945 0.00425 0.00945 125 2PZ -0.00014 0.00516 0.00945 0.00945 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 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 0.29847 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 0.04380 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 0.04380 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 0.04380 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 0.00021 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 -0.00038 -0.00063 0.00009 0.00000 0.00000 107 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 108 3PX -0.00002 -0.00001 -0.00001 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 0.00009 0.00008 0.00008 0.00002 0.00000 112 2S 0.00112 0.00097 0.00097 0.00003 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 0.00009 -0.00063 0.00000 0.00000 117 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 -0.00001 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 -0.04566 0.00174 0.00174 0.00174 0.00062 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 0.00002 -0.00002 0.00001 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 0.00000 -0.00001 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 -0.00003 0.00002 -0.00002 0.00000 0.00001 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 0.00062 0.00062 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 0.09196 0.10133 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 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00001 0.00001 0.00000 108 3PX 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.09196 0.10133 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 -0.00003 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 0.00001 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 -0.00015 -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 0.09196 0.10133 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 0.00112 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 0.00001 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 -0.00015 -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 2.05255 92 2S -0.01294 0.31572 93 2PX 0.00000 0.00000 0.39267 94 2PY 0.00000 0.00000 0.00000 0.39267 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 96 3S -0.03272 0.23338 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.09239 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09239 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.09239 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 0.03121 0.03193 0.03660 0.03193 107 2S -0.00100 0.01456 0.01674 0.01945 0.01674 108 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 109 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 110 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 111 15 H 1S -0.00191 0.03121 0.03193 0.03193 0.03660 112 2S -0.00100 0.01456 0.01674 0.01674 0.01945 113 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 114 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 115 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 116 16 H 1S -0.00191 0.03121 0.03660 0.03193 0.03193 117 2S -0.00100 0.01456 0.01945 0.01674 0.01674 118 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 119 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 120 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00584 0.00584 0.00584 123 2PX -0.00014 0.00516 0.00425 0.00945 0.00945 124 2PY -0.00014 0.00516 0.00945 0.00425 0.00945 125 2PZ -0.00014 0.00516 0.00945 0.00945 0.00425 126 3S 0.00019 -0.00333 0.01251 0.01251 0.01251 127 3PX -0.00077 0.00774 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00774 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00774 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 0.29847 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 0.04380 0.01813 0.02592 0.01813 -0.00084 107 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 108 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 109 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 110 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 111 15 H 1S 0.04380 0.01813 0.01813 0.02592 -0.00084 112 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 113 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 114 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 115 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 116 16 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 117 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 118 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 119 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 120 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 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 -0.04566 0.00174 0.00174 0.00174 0.00062 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 -0.00027 -0.00084 0.00165 0.00142 0.00165 107 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 108 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 110 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 112 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 113 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 115 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 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 0.00062 0.00062 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 0.09196 0.10133 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 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 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10133 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 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 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10133 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 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 0.00000 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 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53109 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.03896 0.38783 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15965 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 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 0.64214 127 3PX 0.00000 0.18061 128 3PY 0.00000 0.00000 0.18061 129 3PZ 0.00000 0.00000 0.00000 0.18061 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 0.69692 4 2PY 0.69692 5 2PZ 0.69692 6 3S 0.60782 7 3PX 0.27017 8 3PY 0.27017 9 3PZ 0.27017 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28075 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69692 34 2PY 0.69692 35 2PZ 0.69692 36 3S 0.60782 37 3PX 0.27017 38 3PY 0.27017 39 3PZ 0.27017 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69692 64 2PY 0.69692 65 2PZ 0.69692 66 3S 0.60782 67 3PX 0.27017 68 3PY 0.27017 69 3PZ 0.27017 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69692 94 2PY 0.69692 95 2PZ 0.69692 96 3S 0.60782 97 3PX 0.27017 98 3PY 0.27017 99 3PZ 0.27017 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82466 124 2PY 0.82466 125 2PZ 0.82466 126 3S 0.88683 127 3PX 0.41433 128 3PY 0.41433 129 3PZ 0.41433 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 4.928650 0.390115 0.390115 0.390115 -0.045903 -0.002988 2 H 0.390115 0.499900 -0.023035 -0.023035 -0.002988 -0.000389 3 H 0.390115 -0.023035 0.499900 -0.023035 0.003860 0.000010 4 H 0.390115 -0.023035 -0.023035 0.499900 -0.002988 0.003155 5 C -0.045903 -0.002988 0.003860 -0.002988 4.928650 0.390115 6 H -0.002988 -0.000389 0.000010 0.003155 0.390115 0.499900 7 H 0.003860 0.000010 -0.000192 0.000010 0.390115 -0.023035 8 H -0.002988 0.003155 0.000010 -0.000389 0.390115 -0.023035 9 C -0.045903 0.003860 -0.002988 -0.002988 -0.045903 -0.002988 10 H -0.002988 0.000010 0.003155 -0.000389 0.003860 0.000010 11 H 0.003860 -0.000192 0.000010 0.000010 -0.002988 -0.000389 12 H -0.002988 0.000010 -0.000389 0.003155 -0.002988 0.003155 13 C -0.045903 -0.002988 -0.002988 0.003860 -0.045903 0.003860 14 H -0.002988 -0.000389 0.003155 0.000010 0.003860 -0.000192 15 H -0.002988 0.003155 -0.000389 0.000010 -0.002988 0.000010 16 H 0.003860 0.000010 0.000010 -0.000192 -0.002988 0.000010 17 N 0.240644 -0.028837 -0.028837 -0.028837 0.240644 -0.028837 7 8 9 10 11 12 1 C 0.003860 -0.002988 -0.045903 -0.002988 0.003860 -0.002988 2 H 0.000010 0.003155 0.003860 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002988 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002988 -0.000389 0.000010 0.003155 5 C 0.390115 0.390115 -0.045903 0.003860 -0.002988 -0.002988 6 H -0.023035 -0.023035 -0.002988 0.000010 -0.000389 0.003155 7 H 0.499900 -0.023035 -0.002988 0.000010 0.003155 -0.000389 8 H -0.023035 0.499900 0.003860 -0.000192 0.000010 0.000010 9 C -0.002988 0.003860 4.928650 0.390115 0.390115 0.390115 10 H 0.000010 -0.000192 0.390115 0.499900 -0.023035 -0.023035 11 H 0.003155 0.000010 0.390115 -0.023035 0.499900 -0.023035 12 H -0.000389 0.000010 0.390115 -0.023035 -0.023035 0.499900 13 C -0.002988 -0.002988 -0.045903 -0.002988 -0.002988 0.003860 14 H 0.000010 0.000010 -0.002988 0.003155 -0.000389 0.000010 15 H -0.000389 0.003155 0.003860 0.000010 0.000010 -0.000192 16 H 0.003155 -0.000389 -0.002988 -0.000389 0.003155 0.000010 17 N -0.028837 -0.028837 0.240644 -0.028837 -0.028837 -0.028837 13 14 15 16 17 1 C -0.045903 -0.002988 -0.002988 0.003860 0.240644 2 H -0.002988 -0.000389 0.003155 0.000010 -0.028837 3 H -0.002988 0.003155 -0.000389 0.000010 -0.028837 4 H 0.003860 0.000010 0.000010 -0.000192 -0.028837 5 C -0.045903 0.003860 -0.002988 -0.002988 0.240644 6 H 0.003860 -0.000192 0.000010 0.000010 -0.028837 7 H -0.002988 0.000010 -0.000389 0.003155 -0.028837 8 H -0.002988 0.000010 0.003155 -0.000389 -0.028837 9 C -0.045903 -0.002988 0.003860 -0.002988 0.240644 10 H -0.002988 0.003155 0.000010 -0.000389 -0.028837 11 H -0.002988 -0.000389 0.000010 0.003155 -0.028837 12 H 0.003860 0.000010 -0.000192 0.000010 -0.028837 13 C 4.928650 0.390115 0.390115 0.390115 0.240644 14 H 0.390115 0.499900 -0.023035 -0.023035 -0.028837 15 H 0.390115 -0.023035 0.499900 -0.023035 -0.028837 16 H 0.390115 -0.023035 -0.023035 0.499900 -0.028837 17 N 0.240644 -0.028837 -0.028837 -0.028837 6.780663 Mulliken charges: 1 1 C -0.195581 2 H 0.181627 3 H 0.181627 4 H 0.181627 5 C -0.195581 6 H 0.181627 7 H 0.181627 8 H 0.181627 9 C -0.195581 10 H 0.181627 11 H 0.181627 12 H 0.181627 13 C -0.195581 14 H 0.181627 15 H 0.181627 16 H 0.181627 17 N -0.397194 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349299 5 C 0.349299 9 C 0.349299 13 C 0.349299 17 N -0.397194 APT charges: 1 1 C 0.190842 2 H 0.049941 3 H 0.049941 4 H 0.049941 5 C 0.190842 6 H 0.049941 7 H 0.049941 8 H 0.049941 9 C 0.190842 10 H 0.049941 11 H 0.049941 12 H 0.049941 13 C 0.190842 14 H 0.049941 15 H 0.049941 16 H 0.049941 17 N -0.362664 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340666 5 C 0.340666 9 C 0.340666 13 C 0.340666 17 N -0.362664 Electronic spatial extent (au): = 447.1686 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= -25.8373 YY= -25.8373 ZZ= -25.8373 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= 0.9854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1129 YYYY= -181.1129 ZZZZ= -181.1129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9892 XXZZ= -53.9892 YYZZ= -53.9892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130766888525D+02 E-N=-9.116137192107D+02 KE= 2.120107836478D+02 Symmetry A KE= 8.621752794052D+01 Symmetry B1 KE= 4.193108523577D+01 Symmetry B2 KE= 4.193108523577D+01 Symmetry B3 KE= 4.193108523577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648790 21.960540 2 (T2)--O -10.414355 15.884883 3 (T2)--O -10.414355 15.884883 4 (T2)--O -10.414355 15.884883 5 (A1)--O -10.414336 15.880952 6 (A1)--O -1.196366 1.779363 7 (T2)--O -0.925518 1.425031 8 (T2)--O -0.925518 1.425031 9 (T2)--O -0.925518 1.425031 10 (A1)--O -0.807442 1.477555 11 (T2)--O -0.698920 1.209718 12 (T2)--O -0.698920 1.209718 13 (T2)--O -0.698920 1.209718 14 (E)--O -0.622454 1.005177 15 (E)--O -0.622454 1.005177 16 (T1)--O -0.580345 1.123458 17 (T1)--O -0.580345 1.123458 18 (T1)--O -0.580345 1.123458 19 (T2)--O -0.579321 1.322452 20 (T2)--O -0.579321 1.322452 21 (T2)--O -0.579321 1.322452 22 (A1)--V -0.133038 1.098018 23 (A1)--V -0.068666 1.893984 24 (T2)--V -0.066639 1.237580 25 (T2)--V -0.066639 1.237580 26 (T2)--V -0.066639 1.237580 27 (T2)--V -0.026329 1.422763 28 (T2)--V -0.026329 1.422763 29 (T2)--V -0.026329 1.422763 30 (E)--V -0.011616 0.925556 31 (E)--V -0.011616 0.925556 32 (T2)--V -0.004282 1.250541 33 (T2)--V -0.004282 1.250541 34 (T2)--V -0.004282 1.250541 35 (T1)--V 0.038858 1.082418 36 (T1)--V 0.038858 1.082418 37 (T1)--V 0.038858 1.082418 38 (T2)--V 0.291636 1.860489 39 (T2)--V 0.291636 1.860489 40 (T2)--V 0.291636 1.860489 41 (E)--V 0.296797 1.612247 42 (E)--V 0.296797 1.612247 43 (A1)--V 0.371252 2.561456 44 (T2)--V 0.448424 1.799534 45 (T2)--V 0.448424 1.799534 46 (T2)--V 0.448424 1.799534 47 (T2)--V 0.548225 2.690069 48 (T2)--V 0.548225 2.690069 49 (T2)--V 0.548225 2.690069 50 (T1)--V 0.624795 2.184453 51 (T1)--V 0.624795 2.184453 52 (T1)--V 0.624795 2.184453 53 (T1)--V 0.678509 2.039085 54 (T1)--V 0.678509 2.039085 55 (T1)--V 0.678509 2.039085 56 (A1)--V 0.679601 2.465200 57 (A1)--V 0.730001 2.008353 58 (T2)--V 0.731177 2.542692 59 (T2)--V 0.731177 2.542692 60 (T2)--V 0.731177 2.542692 61 (E)--V 0.738266 2.409711 62 (E)--V 0.738266 2.409711 63 (T2)--V 0.779143 2.514948 64 (T2)--V 0.779143 2.514948 65 (T2)--V 0.779143 2.514948 66 (E)--V 1.035911 2.366741 67 (E)--V 1.035911 2.366741 68 (T2)--V 1.274882 2.475800 69 (T2)--V 1.274882 2.475800 70 (T2)--V 1.274882 2.475800 71 (T1)--V 1.302824 2.559888 72 (T1)--V 1.302824 2.559888 73 (T1)--V 1.302824 2.559888 74 (A1)--V 1.588091 3.270665 75 (T2)--V 1.618698 3.118641 76 (T2)--V 1.618698 3.118641 77 (T2)--V 1.618698 3.118641 78 (E)--V 1.639036 2.948446 79 (E)--V 1.639036 2.948446 80 (T2)--V 1.692687 3.372150 81 (T2)--V 1.692687 3.372150 82 (T2)--V 1.692687 3.372150 83 (T1)--V 1.822241 2.892484 84 (T1)--V 1.822241 2.892484 85 (T1)--V 1.822241 2.892484 86 (A2)--V 1.836579 2.834224 87 (T2)--V 1.868478 3.234586 88 (T2)--V 1.868478 3.234586 89 (T2)--V 1.868478 3.234586 90 (A1)--V 1.905960 3.698368 91 (T1)--V 1.913140 3.202412 92 (T1)--V 1.913140 3.202412 93 (T1)--V 1.913140 3.202412 94 (E)--V 1.923542 3.138709 95 (E)--V 1.923542 3.138709 96 (T2)--V 2.104999 3.465421 97 (T2)--V 2.104999 3.465421 98 (T2)--V 2.104999 3.465421 99 (T1)--V 2.218192 3.347287 100 (T1)--V 2.218192 3.347287 101 (T1)--V 2.218192 3.347287 102 (E)--V 2.407157 3.679563 103 (E)--V 2.407157 3.679563 104 (T2)--V 2.441371 3.627546 105 (T2)--V 2.441371 3.627546 106 (T2)--V 2.441371 3.627546 107 (A1)--V 2.472245 3.568491 108 (T2)--V 2.478324 3.769367 109 (T2)--V 2.478324 3.769367 110 (T2)--V 2.478324 3.769367 111 (T1)--V 2.664018 3.788367 112 (T1)--V 2.664018 3.788367 113 (T1)--V 2.664018 3.788367 114 (E)--V 2.712538 4.020367 115 (E)--V 2.712538 4.020367 116 (T2)--V 2.752602 4.201473 117 (T2)--V 2.752602 4.201473 118 (T2)--V 2.752602 4.201473 119 (A1)--V 2.959752 4.909448 120 (T2)--V 3.037555 4.951193 121 (T2)--V 3.037555 4.951193 122 (T2)--V 3.037555 4.951193 123 (T1)--V 3.205190 5.056471 124 (T1)--V 3.205190 5.056471 125 (T1)--V 3.205190 5.056471 126 (T2)--V 3.233206 5.098860 127 (T2)--V 3.233206 5.098860 128 (T2)--V 3.233206 5.098860 129 (E)--V 3.324381 5.146948 130 (E)--V 3.324381 5.146948 131 (A1)--V 3.963041 10.540521 132 (A1)--V 4.311207 10.095497 133 (T2)--V 4.331707 10.115321 134 (T2)--V 4.331707 10.115321 135 (T2)--V 4.331707 10.115321 Total kinetic energy from orbitals= 2.120107836478D+02 Exact polarizability: 47.619 0.000 47.619 0.000 0.000 47.619 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 ******************************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 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 -10.29168 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13153 5 C 1 px Val( 2p) 1.11807 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11807 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11807 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85418 15 C 1 dz2 Ryd( 3d) 0.00017 1.85418 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00019 2.37452 19 H 2 py Ryd( 2p) 0.00012 2.35337 20 H 2 pz Ryd( 2p) 0.00019 2.37452 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37452 24 H 3 py Ryd( 2p) 0.00019 2.37452 25 H 3 pz Ryd( 2p) 0.00012 2.35337 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00012 2.35337 29 H 4 py Ryd( 2p) 0.00019 2.37452 30 H 4 pz Ryd( 2p) 0.00019 2.37452 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 1.11807 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11807 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11807 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85418 45 C 5 dz2 Ryd( 3d) 0.00017 1.85418 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35337 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35337 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35337 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10843 64 C 9 S Ryd( 4S) 0.00001 4.13153 65 C 9 px Val( 2p) 1.11807 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11807 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11807 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85418 75 C 9 dz2 Ryd( 3d) 0.00017 1.85418 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35337 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35337 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35337 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13153 95 C 13 px Val( 2p) 1.11807 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11807 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11807 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85418 105 C 13 dz2 Ryd( 3d) 0.00017 1.85418 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37452 109 H 14 py Ryd( 2p) 0.00012 2.35337 110 H 14 pz Ryd( 2p) 0.00019 2.37452 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37452 114 H 15 py Ryd( 2p) 0.00019 2.37452 115 H 15 pz Ryd( 2p) 0.00012 2.35337 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.35337 119 H 16 py Ryd( 2p) 0.00019 2.37452 120 H 16 pz Ryd( 2p) 0.00019 2.37452 121 N 17 S Cor( 1S) 1.99950 -14.47977 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57271 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34527 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34527 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34527 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77524 131 N 17 dxy Ryd( 3d) 0.00106 2.14119 132 N 17 dxz Ryd( 3d) 0.00106 2.14119 133 N 17 dyz Ryd( 3d) 0.00106 2.14119 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71270 135 N 17 dz2 Ryd( 3d) 0.00070 1.71270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29512 1.99950 5.28972 0.00591 7.29512 ======================================================================= * 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 0.4843 0.0069 -0.5152 0.0245 0.4843 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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0245 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 0.0245 0.4843 0.0069 0.4843 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. (1.98453) 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 0.4551 -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 0.4843 0.0069 -0.5152 0.0245 -0.4843 -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 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0245 -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 0.0245 0.4843 0.0069 -0.4843 -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. (1.98453) 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 0.4551 -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 -0.0245 0.4843 0.0069 -0.4843 -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 0.4843 0.0069 0.5152 -0.0245 0.4843 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 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0245 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. (1.98453) 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 0.4551 -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 0.4843 0.0069 0.5152 -0.0245 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0245 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.98453) 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 0.4551 -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 0.1956 -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 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 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 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 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 0.1910 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%)d50.48( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0293 -0.0203 0.0293 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 0.0293 0.0293 -0.0203 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 -0.0203 0.0293 0.0293 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 -0.1956 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 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 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 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 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 0.1910 -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%)d50.48( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0203 0.0293 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 -0.0293 -0.0293 -0.0203 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 0.0203 -0.0293 0.0293 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 0.1956 -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 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 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 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 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 0.1910 -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%)d50.48( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0203 0.0293 -0.0293 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 -0.0293 -0.0203 -0.0293 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 -0.0293 0.0293 0.0203 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 -0.1956 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 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 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 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 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 0.1910 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%)d50.48( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.59( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0293 0.0203 -0.0293 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 0.0293 -0.0293 0.0203 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 -0.0203 -0.0293 -0.0293 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( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.9708 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2392 0.0000 0.0000 0.0000 0.9708 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.2392 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0245 -0.4843 -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. (0.00458) 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 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0245 -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. (0.00458) 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 -0.0245 -0.4843 -0.0069 -0.4843 -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. (0.01803) 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 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0245 0.4843 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. (0.00458) 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 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0245 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. (0.00458) 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 -0.0245 -0.4843 -0.0069 0.4843 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. (0.01803) 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 0.4551 -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. (0.00458) 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 0.0245 -0.4843 -0.0069 0.4843 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. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0245 -0.4843 -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. (0.00458) 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 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0245 -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. (0.01803) 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 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0245 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 133. (0.00458) 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 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00458) 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 -0.5152 0.0245 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.01803) 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 0.4551 -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 /134. BD*( 1) C 13 - H 16 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 /132. BD*( 1) C 13 - H 14 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 /133. BD*( 1) C 13 - H 15 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - 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 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90679 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 23(v),121(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90679 89(v),120(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90679 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 -10.29154 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29154 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29154 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29154 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47991 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91447 25. RY*( 4) C 1 0.00027 0.83219 26. RY*( 5) C 1 0.00001 2.16124 27. RY*( 6) C 1 0.00001 2.16114 28. RY*( 7) C 1 0.00001 2.15986 29. RY*( 8) C 1 0.00001 1.83148 30. RY*( 9) C 1 0.00001 1.83146 31. RY*( 10) C 1 0.00000 3.88483 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15980 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15980 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15980 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91447 47. RY*( 4) C 5 0.00027 0.83219 48. RY*( 5) C 5 0.00001 2.16124 49. RY*( 6) C 5 0.00001 2.16114 50. RY*( 7) C 5 0.00001 2.15986 51. RY*( 8) C 5 0.00001 1.83148 52. RY*( 9) C 5 0.00001 1.83146 53. RY*( 10) C 5 0.00000 3.88483 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15980 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15980 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15980 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91447 69. RY*( 4) C 9 0.00027 0.83219 70. RY*( 5) C 9 0.00001 2.16124 71. RY*( 6) C 9 0.00001 2.16114 72. RY*( 7) C 9 0.00001 2.15986 73. RY*( 8) C 9 0.00001 1.83148 74. RY*( 9) C 9 0.00001 1.83146 75. RY*( 10) C 9 0.00000 3.88483 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15980 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15980 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15980 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91447 91. RY*( 4) C 13 0.00027 0.83219 92. RY*( 5) C 13 0.00001 2.16124 93. RY*( 6) C 13 0.00001 2.16114 94. RY*( 7) C 13 0.00001 2.15986 95. RY*( 8) C 13 0.00001 1.83148 96. RY*( 9) C 13 0.00001 1.83146 97. RY*( 10) C 13 0.00000 3.88483 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15980 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15980 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57241 113. RY*( 4) N 17 0.00058 2.12411 114. RY*( 5) N 17 0.00058 2.12411 115. RY*( 6) N 17 0.00058 2.12411 116. RY*( 7) N 17 0.00022 0.79006 117. RY*( 8) N 17 0.00022 0.79006 118. RY*( 9) N 17 0.00022 0.79006 119. RY*( 10) N 17 0.00000 3.84403 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3027%) Rydberg non-Lewis 0.04322 ( 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 --- -0.0011 0.0008 0.0009 22.8070 22.8070 22.8070 Low frequencies --- 189.0756 292.9198 292.9198 Diagonal vibrational polarizability: 1.3985012 1.3985012 1.3985012 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 -- 189.0756 292.9187 292.9187 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0212 0.0522 0.0522 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 -0.02 0.00 0.02 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 0.18 0.00 -0.18 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.22 0.21 0.03 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 -0.03 -0.21 0.22 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 0.21 -0.03 0.21 0.18 0.00 0.18 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.22 0.21 -0.03 8 1 0.00 0.20 0.20 0.03 -0.21 -0.21 -0.03 -0.21 -0.22 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.03 -0.21 -0.21 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 -0.18 0.00 0.18 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.21 0.21 -0.03 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.02 14 1 0.20 0.00 0.20 0.21 0.03 0.21 -0.18 0.00 -0.18 15 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.21 0.21 0.03 16 1 0.00 0.20 -0.20 0.03 0.21 -0.21 0.03 -0.21 0.21 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 -- 292.9187 361.8834 361.8834 Red. masses -- 1.0331 2.3481 2.3481 Frc consts -- 0.0522 0.1812 0.1812 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 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.21 -0.03 0.21 -0.17 0.01 0.17 0.02 0.30 0.00 3 1 0.21 -0.21 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.00 0.18 -0.18 -0.26 -0.08 0.07 -0.14 0.15 -0.16 5 6 0.00 -0.02 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.21 -0.03 -0.21 0.17 -0.01 0.17 -0.02 -0.30 0.00 7 1 0.21 -0.21 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.00 0.18 0.18 0.26 0.08 0.07 0.14 -0.15 -0.16 9 6 0.00 0.02 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.00 -0.18 -0.18 0.26 -0.08 -0.07 0.14 0.15 0.16 11 1 -0.21 0.03 0.22 0.17 0.01 -0.17 -0.02 0.30 0.00 12 1 0.21 0.22 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.00 0.02 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 -0.21 0.03 -0.22 -0.17 -0.01 -0.17 0.02 -0.30 0.00 15 1 0.21 0.22 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 16 1 0.00 -0.18 0.18 -0.26 0.08 -0.07 -0.14 -0.15 0.16 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 -- 456.2824 456.2824 456.2824 Red. masses -- 2.3675 2.3675 2.3675 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2523 0.2523 0.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 0.08 -0.02 0.13 0.12 -0.01 -0.06 2 1 0.13 0.28 0.12 -0.04 -0.21 0.06 0.16 -0.08 -0.16 3 1 -0.01 0.15 -0.02 0.19 0.02 0.28 0.09 -0.15 -0.22 4 1 0.00 0.16 -0.01 0.10 -0.07 0.21 0.34 0.12 0.04 5 6 -0.09 0.00 -0.09 0.12 0.03 -0.12 -0.02 -0.15 0.03 6 1 -0.17 -0.01 -0.17 0.05 -0.13 -0.05 -0.12 -0.34 0.13 7 1 -0.02 0.14 -0.30 0.20 0.02 -0.18 0.08 -0.16 -0.07 8 1 -0.30 -0.15 -0.03 0.19 0.02 -0.20 0.08 -0.15 -0.08 9 6 0.06 -0.16 0.06 -0.13 -0.02 -0.08 0.05 0.00 -0.12 10 1 -0.01 -0.16 -0.02 -0.28 0.02 -0.19 0.22 -0.14 -0.09 11 1 0.13 -0.29 0.12 -0.06 -0.21 0.04 0.16 -0.06 -0.17 12 1 -0.02 -0.15 -0.03 -0.21 -0.07 -0.10 -0.04 0.13 -0.34 13 6 -0.09 0.00 -0.09 -0.08 -0.07 0.09 -0.09 0.14 0.10 14 1 -0.17 0.00 -0.17 0.03 -0.30 -0.03 -0.12 0.20 0.13 15 1 -0.03 -0.14 -0.30 -0.21 -0.07 0.20 -0.05 0.14 0.05 16 1 -0.30 0.15 -0.02 -0.19 -0.07 0.21 -0.04 0.13 0.05 17 7 0.10 0.00 0.11 0.03 0.14 -0.03 -0.10 0.04 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.6753 940.5774 940.5774 Red. masses -- 4.0044 2.6882 2.6882 Frc consts -- 1.2769 1.4012 1.4012 IR Inten -- 0.0000 21.7868 21.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 0.00 -0.05 0.12 0.14 0.14 2 1 -0.15 -0.14 -0.15 -0.18 -0.28 -0.24 0.07 0.00 0.03 3 1 -0.15 -0.15 -0.14 0.07 -0.09 0.01 0.11 0.06 0.04 4 1 -0.14 -0.15 -0.15 0.21 0.08 0.18 0.15 0.15 0.17 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.14 -0.15 -0.19 -0.29 0.24 0.15 0.08 0.00 7 1 0.15 0.15 -0.14 0.11 -0.05 -0.06 -0.12 -0.17 0.23 8 1 0.14 0.15 -0.15 0.20 0.07 -0.18 0.23 0.24 -0.13 9 6 0.15 -0.15 0.15 0.10 -0.07 0.13 0.04 -0.11 0.06 10 1 0.14 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.14 0.15 0.23 -0.22 0.16 -0.10 0.21 -0.13 12 1 0.15 -0.15 0.14 -0.08 0.03 -0.14 0.17 -0.03 0.10 13 6 -0.15 0.15 0.15 0.12 -0.09 -0.14 -0.05 -0.02 -0.02 14 1 -0.15 0.14 0.15 0.21 -0.20 -0.16 -0.01 0.13 0.17 15 1 -0.15 0.15 0.14 -0.04 -0.01 0.08 -0.05 0.19 0.17 16 1 -0.14 0.15 0.15 0.05 -0.13 -0.03 0.29 -0.21 -0.19 17 7 0.00 0.00 0.00 -0.11 0.21 0.02 -0.19 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 940.5774 1077.8613 1077.8613 Red. masses -- 2.6882 1.1940 1.1940 Frc consts -- 1.4012 0.8173 0.8173 IR Inten -- 21.7868 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 0.03 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 0.01 -0.02 -0.07 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.19 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.02 0.03 -0.10 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 -0.15 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.05 -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 -0.11 -0.04 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 15 1 0.24 -0.15 -0.24 0.22 -0.11 -0.23 0.11 0.11 0.00 16 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8613 1184.5558 1184.5558 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8173 1.0787 1.0787 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 -0.24 -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 0.24 -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 -0.24 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 0.00 -0.11 -0.21 0.24 0.18 -0.09 -0.03 -0.13 15 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 16 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 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 -- 1305.6195 1305.6195 1305.6195 Red. masses -- 2.0670 2.0670 2.0670 Frc consts -- 2.0760 2.0760 2.0760 IR Inten -- 1.0813 1.0813 1.0813 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 0.06 0.01 0.04 2 1 0.26 0.06 -0.14 -0.14 -0.23 -0.24 0.03 0.03 0.10 3 1 -0.15 -0.25 -0.23 0.23 -0.14 0.04 -0.09 0.07 -0.05 4 1 0.16 0.29 -0.01 0.14 0.00 0.27 -0.12 -0.03 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.05 0.03 -0.15 -0.23 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.04 -0.14 0.24 -0.13 -0.05 0.10 0.26 -0.19 8 1 0.04 -0.09 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.04 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.04 10 1 0.18 -0.26 0.08 0.01 -0.12 -0.16 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.19 0.09 0.12 -0.15 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.09 -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 -0.19 0.13 0.09 0.18 -0.19 -0.09 -0.13 -0.07 -0.26 15 1 0.22 -0.02 -0.16 -0.19 0.01 0.08 -0.02 -0.29 -0.16 16 1 0.07 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 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 -- 1455.5385 1455.5385 1455.5385 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4548 5.4548 5.4548 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 0.15 -0.04 -0.13 -0.08 0.09 0.20 0.09 3 1 0.15 0.16 0.32 -0.06 -0.08 -0.14 0.12 0.09 0.21 4 1 0.33 0.17 0.14 -0.12 -0.05 -0.06 0.22 0.09 0.12 5 6 0.02 0.01 -0.01 0.04 0.05 -0.04 -0.03 -0.02 0.03 6 1 -0.06 -0.10 0.03 -0.16 -0.35 0.17 0.09 0.19 -0.08 7 1 -0.04 -0.03 0.08 -0.15 -0.18 0.35 0.11 0.08 -0.20 8 1 -0.10 -0.06 0.04 -0.34 -0.16 0.16 0.20 0.08 -0.11 9 6 -0.04 0.04 -0.04 0.00 -0.01 0.01 0.03 -0.03 0.04 10 1 0.31 -0.16 0.13 -0.06 0.02 -0.03 -0.27 0.11 -0.14 11 1 0.16 -0.32 0.15 -0.02 0.07 -0.05 -0.11 0.25 -0.12 12 1 0.13 -0.15 0.31 -0.02 0.05 -0.08 -0.14 0.12 -0.27 13 6 0.02 -0.01 -0.01 0.03 -0.04 -0.04 0.04 -0.03 -0.04 14 1 -0.07 0.11 0.04 -0.14 0.29 0.15 -0.12 0.27 0.12 15 1 -0.05 0.04 0.10 -0.12 0.15 0.29 -0.14 0.12 0.28 16 1 -0.12 0.07 0.05 -0.28 0.14 0.12 -0.28 0.12 0.15 17 7 -0.02 0.00 -0.03 0.03 0.00 -0.02 0.00 -0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4847 1487.4847 1487.4847 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 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 0.25 -0.25 0.00 4 1 0.00 -0.26 0.26 0.14 -0.07 0.19 -0.14 -0.18 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 0.06 -0.18 0.14 -0.19 0.07 0.14 -0.25 0.26 0.00 8 1 0.00 -0.25 -0.25 0.14 -0.07 -0.19 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 0.26 0.25 -0.14 -0.07 -0.19 -0.14 0.18 0.07 11 1 -0.07 -0.14 0.19 0.25 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 -0.14 -0.19 0.25 0.00 0.25 -0.19 0.14 -0.07 15 1 0.07 0.18 0.14 0.19 0.07 -0.14 -0.26 -0.26 0.00 16 1 0.00 0.25 -0.25 -0.14 -0.07 0.19 0.14 -0.19 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 -- 1502.2062 1502.2062 1511.8131 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5851 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 0.23 0.03 0.26 -0.12 0.17 0.03 -0.11 0.24 0.11 15 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 -0.11 0.11 0.24 16 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 -0.24 0.11 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 -- 1532.3411 1532.3411 1532.3411 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3723 53.3723 53.3723 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 0.15 0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 -0.06 -0.15 -0.23 -0.23 0.21 -0.03 0.20 -0.17 0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.01 -0.13 -0.13 0.01 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 0.09 -0.01 0.11 -0.05 -0.23 0.16 0.29 0.05 0.25 7 1 0.07 -0.02 -0.06 -0.15 0.29 -0.15 0.26 -0.11 -0.16 8 1 -0.07 0.01 0.09 0.08 0.31 0.24 -0.21 -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 0.19 -0.04 0.14 0.01 0.27 0.28 -0.14 0.15 0.02 11 1 -0.25 0.05 0.20 -0.06 -0.18 0.23 0.18 -0.13 -0.05 12 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 0.21 0.19 0.02 13 6 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.00 0.21 0.20 0.09 -0.09 0.02 0.30 -0.06 0.24 15 1 -0.10 -0.25 -0.17 0.12 0.14 0.01 0.27 0.12 -0.16 16 1 0.03 -0.29 0.26 -0.09 0.12 -0.03 -0.21 0.02 0.17 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.03 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3087.2427 3087.2427 3087.2427 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7855 5.7855 5.7855 IR Inten -- 1.0652 1.0652 1.0652 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 -0.16 0.17 -0.16 -0.17 0.18 -0.17 3 1 0.16 0.16 -0.17 -0.17 -0.17 0.18 -0.16 -0.16 0.17 4 1 -0.18 0.17 0.17 0.17 -0.16 -0.16 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 0.16 -0.17 -0.16 0.16 -0.17 -0.16 -0.17 0.18 0.17 7 1 0.16 0.16 0.17 0.17 0.17 0.18 -0.16 -0.16 -0.17 8 1 -0.17 0.16 -0.16 -0.17 0.16 -0.16 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 -0.18 -0.17 0.17 0.17 0.16 -0.16 -0.17 -0.16 0.16 11 1 0.16 0.17 0.16 -0.16 -0.17 -0.16 0.17 0.18 0.17 12 1 0.16 -0.16 -0.17 -0.17 0.17 0.17 0.16 -0.16 -0.17 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 0.16 0.17 -0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 15 1 0.16 -0.16 0.17 0.17 -0.17 0.18 0.16 -0.16 0.17 16 1 -0.18 -0.17 -0.17 -0.17 -0.16 -0.16 -0.17 -0.16 -0.16 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 -- 3095.5292 3188.5028 3188.5028 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8291 6.6415 6.6415 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 -0.01 0.00 0.00 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 0.01 -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 0.00 0.00 -0.01 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 0.01 0.00 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 0.00 -0.01 -0.21 -0.20 0.20 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.20 0.00 0.00 -0.01 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 0.17 -0.16 0.20 0.21 -0.20 0.01 0.00 0.00 15 1 0.16 -0.16 0.17 -0.20 0.20 -0.21 -0.20 0.20 -0.21 16 1 -0.17 -0.16 -0.16 0.00 -0.01 0.01 -0.21 -0.20 -0.20 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 -- 3188.5028 3189.3963 3189.3963 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6415 6.6532 6.6532 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 0.00 0.01 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 0.01 0.00 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 -0.01 0.00 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 -0.20 -0.21 0.20 0.00 -0.01 0.01 0.23 0.24 -0.23 15 1 0.00 0.01 0.00 -0.19 0.20 -0.21 -0.13 0.12 -0.13 16 1 -0.21 -0.20 -0.20 -0.21 -0.21 -0.20 0.11 0.10 0.11 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 -- 3194.2636 3194.2636 3194.2636 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6656 6.6656 6.6656 IR Inten -- 0.7928 0.7928 0.7928 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 0.11 -0.11 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 -0.23 0.22 -0.22 0.13 -0.13 0.12 -0.13 0.12 -0.13 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 0.11 0.11 -0.12 11 1 -0.12 -0.13 -0.13 0.12 0.12 0.11 0.23 0.24 0.23 12 1 -0.11 0.12 0.12 -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 -0.12 -0.13 0.13 -0.12 -0.12 0.11 0.22 0.23 -0.22 15 1 -0.11 0.12 -0.11 0.23 -0.23 0.24 -0.12 0.12 -0.12 16 1 -0.24 -0.23 -0.23 0.13 0.13 0.12 0.12 0.11 0.12 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 -- 390.90800 390.90800 390.90800 X 0.67154 -0.22680 0.70541 Y 0.01428 0.95579 0.29370 Z 0.74083 0.18716 -0.64509 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61679 4.61679 4.61679 Zero-point vibrational energy 431038.9 (Joules/Mol) 103.02077 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.04 421.44 421.44 421.44 520.67 (Kelvin) 520.67 656.49 656.49 656.49 1058.47 1353.28 1353.28 1353.28 1550.80 1550.80 1550.80 1704.31 1704.31 1878.49 1878.49 1878.49 2094.19 2094.19 2094.19 2140.16 2140.16 2140.16 2161.34 2161.34 2175.16 2204.69 2204.69 2204.69 4441.85 4441.85 4441.85 4453.77 4587.54 4587.54 4587.54 4588.82 4588.82 4595.83 4595.83 4595.83 Zero-point correction= 0.164174 (Hartree/Particle) Thermal correction to Energy= 0.170793 Thermal correction to Enthalpy= 0.171737 Thermal correction to Gibbs Free Energy= 0.137628 Sum of electronic and zero-point Energies= -214.017110 Sum of electronic and thermal Energies= -214.010491 Sum of electronic and thermal Enthalpies= -214.009547 Sum of electronic and thermal Free Energies= -214.043656 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.174 24.807 71.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.397 18.846 12.308 Vibration 1 0.633 1.855 2.237 Vibration 2 0.688 1.687 1.457 Vibration 3 0.688 1.687 1.457 Vibration 4 0.688 1.687 1.457 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.496138D-63 -63.304397 -145.763762 Total V=0 0.162278D+13 12.210259 28.115161 Vib (Bot) 0.271437D-74 -74.566330 -171.695321 Vib (Bot) 1 0.105888D+01 0.024845 0.057208 Vib (Bot) 2 0.651812D+00 -0.185878 -0.427999 Vib (Bot) 3 0.651812D+00 -0.185878 -0.427999 Vib (Bot) 4 0.651812D+00 -0.185878 -0.427999 Vib (Bot) 5 0.505855D+00 -0.295974 -0.681506 Vib (Bot) 6 0.505855D+00 -0.295974 -0.681506 Vib (Bot) 7 0.373913D+00 -0.427229 -0.983732 Vib (Bot) 8 0.373913D+00 -0.427229 -0.983732 Vib (Bot) 9 0.373913D+00 -0.427229 -0.983732 Vib (V=0) 0.887823D+01 0.948326 2.183602 Vib (V=0) 1 0.167099D+01 0.222974 0.513416 Vib (V=0) 2 0.132150D+01 0.121066 0.278766 Vib (V=0) 3 0.132150D+01 0.121066 0.278766 Vib (V=0) 4 0.132150D+01 0.121066 0.278766 Vib (V=0) 5 0.121126D+01 0.083237 0.191660 Vib (V=0) 6 0.121126D+01 0.083237 0.191660 Vib (V=0) 7 0.112435D+01 0.050901 0.117204 Vib (V=0) 8 0.112435D+01 0.050901 0.117204 Vib (V=0) 9 0.112435D+01 0.050901 0.117204 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729083D+04 3.862777 8.894373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000036416 2 1 -0.000015093 0.000008714 -0.000012301 3 1 0.000000000 -0.000017428 -0.000012301 4 1 0.000015093 0.000008714 -0.000012301 5 6 0.000000000 0.000034334 0.000012139 6 1 0.000015093 0.000014502 -0.000004115 7 1 0.000000000 0.000005788 0.000020532 8 1 -0.000015093 0.000014502 -0.000004115 9 6 0.000029734 -0.000017167 0.000012139 10 1 0.000005013 -0.000020322 -0.000004115 11 1 0.000005013 -0.000002894 0.000020532 12 1 0.000020106 0.000005820 -0.000004115 13 6 -0.000029734 -0.000017167 0.000012139 14 1 -0.000005013 -0.000020322 -0.000004115 15 1 -0.000020106 0.000005820 -0.000004115 16 1 -0.000005013 -0.000002894 0.000020532 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036416 RMS 0.000014529 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 --- 0.00136 0.00347 0.00347 0.00347 0.01078 Eigenvalues --- 0.01078 0.01718 0.01718 0.01718 0.05294 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07910 0.07910 0.10825 0.10825 Eigenvalues --- 0.10825 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19574 0.19574 0.19574 0.23923 Eigenvalues --- 0.42162 0.42162 0.42162 0.61820 0.67042 Eigenvalues --- 0.67042 0.67042 0.77898 0.77898 0.77898 Eigenvalues --- 0.90615 0.90615 0.90615 0.94088 0.94088 Angle between quadratic step and forces= 39.54 degrees. ClnCor: largest displacement from symmetrization is 5.70D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.39D-15 for atom 7. 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 2.85264 -0.00004 0.00000 -0.00023 -0.00023 2.85241 X2 1.68810 -0.00002 0.00000 -0.00004 -0.00004 1.68806 Y2 -0.97462 0.00001 0.00000 0.00002 0.00002 -0.97460 Z2 3.51952 -0.00001 0.00000 -0.00026 -0.00026 3.51925 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94925 -0.00002 0.00000 -0.00005 -0.00005 1.94920 Z3 3.51952 -0.00001 0.00000 -0.00026 -0.00026 3.51925 X4 -1.68810 0.00002 0.00000 0.00004 0.00004 -1.68806 Y4 -0.97462 0.00001 0.00000 0.00002 0.00002 -0.97460 Z4 3.51952 -0.00001 0.00000 -0.00026 -0.00026 3.51925 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.68950 0.00003 0.00000 0.00022 0.00022 -2.68928 Z5 -0.95088 0.00001 0.00000 0.00008 0.00008 -0.95080 X6 -1.68810 0.00002 0.00000 0.00004 0.00004 -1.68806 Y6 -3.64311 0.00001 0.00000 0.00026 0.00026 -3.64285 Z6 -0.25429 0.00000 0.00000 0.00006 0.00006 -0.25422 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.66848 0.00001 0.00000 0.00023 0.00023 -2.66825 Z7 -3.01094 0.00002 0.00000 0.00013 0.00013 -3.01081 X8 1.68810 -0.00002 0.00000 -0.00004 -0.00004 1.68806 Y8 -3.64311 0.00001 0.00000 0.00026 0.00026 -3.64285 Z8 -0.25429 0.00000 0.00000 0.00006 0.00006 -0.25422 X9 -2.32917 0.00003 0.00000 0.00019 0.00019 -2.32898 Y9 1.34475 -0.00002 0.00000 -0.00011 -0.00011 1.34464 Z9 -0.95088 0.00001 0.00000 0.00008 0.00008 -0.95080 X10 -2.31098 0.00001 0.00000 0.00020 0.00020 -2.31077 Y10 3.28349 -0.00002 0.00000 -0.00017 -0.00017 3.28333 Z10 -0.25429 0.00000 0.00000 0.00006 0.00006 -0.25422 X11 -2.31098 0.00001 0.00000 0.00020 0.00020 -2.31077 Y11 1.33424 0.00000 0.00000 -0.00012 -0.00012 1.33413 Z11 -3.01094 0.00002 0.00000 0.00013 0.00013 -3.01081 X12 -3.99907 0.00002 0.00000 0.00024 0.00024 -3.99883 Y12 0.35962 0.00001 0.00000 -0.00009 -0.00009 0.35953 Z12 -0.25429 0.00000 0.00000 0.00006 0.00006 -0.25422 X13 2.32917 -0.00003 0.00000 -0.00019 -0.00019 2.32898 Y13 1.34475 -0.00002 0.00000 -0.00011 -0.00011 1.34464 Z13 -0.95088 0.00001 0.00000 0.00008 0.00008 -0.95080 X14 2.31098 -0.00001 0.00000 -0.00020 -0.00020 2.31077 Y14 3.28349 -0.00002 0.00000 -0.00017 -0.00017 3.28333 Z14 -0.25429 0.00000 0.00000 0.00006 0.00006 -0.25422 X15 3.99907 -0.00002 0.00000 -0.00024 -0.00024 3.99883 Y15 0.35962 0.00001 0.00000 -0.00009 -0.00009 0.35953 Z15 -0.25429 0.00000 0.00000 0.00006 0.00006 -0.25422 X16 2.31098 -0.00001 0.00000 -0.00020 -0.00020 2.31077 Y16 1.33424 0.00000 0.00000 -0.00012 -0.00012 1.33413 Z16 -3.01094 0.00002 0.00000 0.00013 0.00013 -3.01081 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 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.159953D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-045|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DY2917|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||N(CH3)4 Frequency||1,1|C,-0.00000000 03,-0.0000000017,1.50955308|H,0.8933032288,-0.5157488621,1.86244879|H, -0.0000000001,1.0314977176,1.8624487916|H,-0.8933032296,-0.5157488618, 1.8624487897|C,-0.0000000002,-1.4232202927,-0.5031843626|H,-0.89330322 96,-1.927849846,-0.1345635785|H,0.,-1.4121009847,-1.5933216425|H,0.893 3032288,-1.9278498464,-0.1345635782|C,-1.2325449289,0.7116101474,-0.50 31843603|H,-1.2229153267,1.7375482133,-0.1345635744|H,-1.2229153266,0. 7060504953,-1.5933216403|H,-2.1162185562,0.190301634,-0.1345635763|C,1 .2325449293,0.7116101469,-0.5031843599|H,1.2229153274,1.7375482129,-0. 134563574|H,2.1162185563,0.1903016332,-0.1345635756|H,1.2229153275,0.7 060504948,-1.5933216399|N,0.,0.,-0.0000000007||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-214.1812842|RMSD=7.765e-010|RMSF=1.453e-005|ZeroPoint =0.164174|Thermal=0.1707928|Dipole=0.,0.,0.|DipoleDeriv=0.0706884,0.,0 .,0.,0.0706884,0.,0.,0.,0.4311493,0.0136255,0.0550402,-0.0216839,0.055 0402,0.0771804,0.0125192,0.0259532,-0.0149841,0.0590181,0.1089578,0.,0 .,0.,-0.018152,-0.0250385,0.,0.0299682,0.0590181,0.0136255,-0.0550402, 0.021684,-0.0550402,0.0771804,0.0125192,-0.0259532,-0.0149841,0.059018 1,0.0706884,0.,0.,0.,0.3910981,0.1132819,0.,0.1132819,0.1107396,0.0136 255,-0.0387906,0.0446644,0.0061222,0.0618107,-0.0204181,0.0605434,0.00 70853,0.0743877,0.1089578,0.,0.,0.,0.0488944,0.0536726,0.,-0.001334,-0 .0080283,0.0136255,0.0387905,-0.0446644,-0.0061222,0.0618107,-0.020418 1,-0.0605434,0.0070853,0.0743877,0.3109957,-0.1387415,0.098105,-0.1387 415,0.1507908,-0.056641,0.0981051,-0.056641,0.1107396,0.0639102,-0.035 1541,-0.0400148,0.0097586,0.011526,-0.0284715,-0.0241357,-0.0559748,0. 0743877,0.0639102,0.0260082,0.0464819,0.0260082,0.093942,-0.0268363,-0 .0011553,0.000667,-0.0080283,0.0356186,-0.0065756,0.0046496,-0.0514883 ,0.0398176,0.0488895,0.0364077,0.0488895,0.0743877,0.3109957,0.1387415 ,-0.098105,0.1387415,0.1507908,-0.056641,-0.098105,-0.056641,0.1107396 ,0.0639102,0.0351541,0.0400148,-0.0097586,0.011526,-0.0284715,0.024135 7,-0.0559748,0.0743877,0.0356186,0.0065756,-0.0046496,0.0514883,0.0398 176,0.0488895,-0.0364077,0.0488895,0.0743877,0.0639102,-0.0260082,-0.0 464819,-0.0260082,0.0939419,-0.0268363,0.0011553,0.000667,-0.0080283,- 0.3626637,0.,0.,0.,-0.3626637,0.,0.,0.,-0.3626637|Polar=47.6186699,0., 47.6186699,0.,0.,47.6186699|PG=TD [O(N1),4C3(C1),6SGD(H2)]|NImag=0||0. 63906743,0.,0.63906743,0.,0.,0.42125935,-0.24340473,0.11120407,-0.0732 9099,0.25445211,0.11120407,-0.11499733,0.04231457,-0.11942299,0.116554 32,-0.06253169,0.03610269,-0.07390012,0.07606103,-0.04391386,0.0877695 3,-0.05079362,0.,0.,0.00218902,0.02466063,0.00951453,0.04760543,0.,-0. 30760843,-0.08462915,-0.00195447,-0.01092038,-0.00380196,0.,0.32340101 ,0.,-0.07220537,-0.07390012,0.00146467,0.01014081,0.00494081,0.,0.0878 2772,0.08776953,-0.24340473,-0.11120407,0.07329099,-0.01747508,-0.0133 0755,0.00804986,0.00218902,0.00195447,-0.00146467,0.25445211,-0.111204 07,-0.11499733,0.04231458,0.01330755,0.00874372,-0.00633885,-0.0246606 3,-0.01092038,0.01014081,0.11942299,0.11655432,0.06253169,0.03610269,- 0.07390012,-0.00804986,-0.00633885,0.00494081,-0.00951453,-0.00380196, 0.00494081,-0.07606103,-0.04391386,0.08776953,0.00116182,0.,0.,-0.0000 4584,-0.00094467,-0.00099393,-0.00024227,0.,0.,-0.00004584,0.00094467, 0.00099393,0.63906743,0.,-0.00262463,-0.01262017,0.00011842,0.00073446 ,0.00214716,0.,0.00085529,0.00240445,-0.00011842,0.00073447,0.00214716 ,0.,0.44546025,0.,-0.03713279,-0.02021496,0.00046396,-0.00082393,0.001 16465,0.,0.00048013,-0.00625376,-0.00046396,-0.00082393,0.00116465,0., -0.06845047,0.61486653,-0.00004584,0.00039795,0.00026631,-0.00021389,- 0.00012564,0.00006209,0.00019591,0.00018266,-0.00022377,0.00047038,-0. 00011535,-0.00033459,-0.24340473,-0.10616744,0.08041388,0.25445212,-0. 00062220,0.00070100,0.00213533,0.00010042,-0.00000776,-0.00024567,0.00 026935,0.00010642,0.00006709,0.00027701,0.00014723,-0.00072046,-0.0960 2346,-0.10311064,0.04030526,0.11151869,0.11856943,-0.00122195,-0.00083 576,0.00119812,-0.00009775,0.00000209,-0.00009388,0.00005051,0.0001739 7,-0.00001211,0.00022028,-0.00051872,-0.00029089,0.08400031,0.04651715 ,-0.08578680,-0.08723940,-0.04320141,0.08575442,-0.00024227,0.,0.,0.00 019591,-0.00004217,0.00027079,0.00066078,0.,0.,0.00019591,0.00004217,- 0.00027079,-0.05079362,0.,0.,0.00218902,0.00075018,0.02642177,0.047605 43,0.,-0.00637040,-0.00015021,-0.00027186,-0.00007470,0.00000306,0.,0. 00047663,-0.00215683,0.00027186,-0.00007470,0.00000306,0.,-0.05057937, 0.01866813,0.00203240,0.00118635,0.01442118,0.,0.05874763,0.,-0.002074 54,0.00097193,0.00009763,0.00010994,0.00016901,0.,0.00001246,-0.000281 52,-0.00009763,0.00010994,0.00016901,0.,0.00624435,-0.33092918,-0.0013 5447,0.00047841,-0.00716592,0.,-0.00574138,0.35242291,-0.00004584,-0.0 0039795,-0.00026631,0.00047038,0.00011535,0.00033459,0.00019591,-0.000 18266,0.00022377,-0.00021389,0.00012564,-0.00006209,-0.24340473,0.1061 6744,-0.08041388,-0.01747508,0.01202533,-0.00986319,0.00218902,-0.0020 3240,0.00135447,0.25445211,0.00062220,0.00070100,0.00213533,-0.0002770 1,0.00014723,-0.00072046,-0.00026935,0.00010642,0.00006709,-0.00010042 ,-0.00000776,-0.00024567,0.09602346,-0.10311064,0.04030526,-0.01202533 ,0.00934757,-0.00612536,-0.00075018,0.00118635,0.00047841,-0.11151869, 0.11856943,0.00122195,-0.00083576,0.00119812,-0.00022028,-0.00051872,- 0.00029089,-0.00005051,0.00017397,-0.00001211,0.00009775,0.00000209,-0 .00009388,-0.08400031,0.04651715,-0.08578680,0.00986319,-0.00612536,0. 00433696,-0.02642177,0.01442118,-0.00716592,0.08723940,-0.04320141,0.0 8575442,-0.00167802,0.00163958,-0.01092938,0.00058090,-0.00047525,0.00 208232,0.00018162,-0.00001290,0.00136253,0.00089716,-0.00066287,0.0023 5646,-0.00167802,0.01085085,0.00209731,0.00089716,-0.00244265,-0.00016 053,0.00018161,-0.00128891,-0.00044202,0.00058090,-0.00212165,-0.00024 603,0.49386204,0.00163958,0.00021521,0.00631008,-0.00047525,0.00003212 ,-0.00120223,-0.00107599,0.00050701,-0.00193435,0.00040022,-0.00020854 ,-0.00021281,0.03086533,-0.02576287,0.00938176,0.00102486,0.00107576,0 .00046423,0.00009536,0.00144375,0.00114495,-0.00055044,-0.00510206,-0. 00205527,0.08383437,0.59066563,-0.03215794,0.01856640,-0.02021496,0.00 041581,-0.00024007,-0.00625376,-0.00048156,0.00081377,0.00116465,-0.00 094552,0.00001016,0.00116465,0.00917350,-0.00287455,0.00576311,-0.0000 6216,0.00024126,-0.00011965,0.00117497,-0.00160316,0.00022792,0.000309 47,-0.00301743,-0.00111958,-0.05927985,0.03422524,0.61486653,0.0006113 9,0.00024274,0.00171610,-0.00006693,-0.00011760,0.00016999,0.00015801, -0.00009667,-0.00045664,-0.00004838,-0.00019598,-0.00024380,-0.0048383 7,0.00100717,-0.00245844,0.00012893,0.00022867,-0.00024853,-0.00014303 ,-0.00015554,0.00002581,0.00052267,0.00178762,0.00054745,-0.05063293,- 0.01527339,-0.00530155,0.05596208,-0.00077741,0.00004377,-0.00129829,- 0.00003091,0.00036927,0.00016025,0.00029569,0.00045959,0.00065000,0.00 003008,-0.00017327,0.00006906,0.00257837,0.00031721,0.00177673,-0.0000 1679,0.00026740,-0.00004225,-0.00008461,0.00009708,-0.00002952,0.00001 641,-0.00051889,-0.00040703,-0.00512941,-0.29588244,-0.08979309,0.0030 7958,0.31705947,-0.00011281,0.00147612,0.00119812,0.00012541,-0.000130 73,-0.00001211,-0.00055936,0.00006859,-0.00029089,0.00005069,0.0000836 1,-0.00009388,-0.00190293,0.00081457,-0.00111958,-0.00009168,-0.000138 77,-0.00010611,-0.00019275,0.00017388,0.00033617,-0.00007877,0.0006776 2,0.00085211,-0.00171512,-0.09600498,-0.08578680,0.00620618,0.09715224 ,0.08575442,-0.00483837,0.00265356,-0.00013009,0.00052267,0.00007974,- 0.00186787,-0.00014303,-0.00007618,0.00013804,0.00012893,0.00031054,-0 .00013275,0.00061139,-0.00153704,-0.00080089,-0.00004838,0.00016453,0. 00026604,0.00015801,0.00039831,0.00024335,-0.00006693,-0.00019947,0.00 005421,-0.05063294,-0.00009277,0.01616707,0.00023212,-0.00090258,-0.00 072178,0.05596208,0.00265356,-0.00177430,0.00007511,0.00007974,0.00061 474,0.00107842,0.00015352,0.00026424,0.00023298,0.00008084,-0.00000772 ,-0.00023604,-0.00015277,0.00101397,0.00181914,-0.00003776,-0.00015068 ,0.00009160,0.00062594,-0.00043333,-0.00024711,-0.00012854,0.00002099, -0.00025387,-0.00009277,-0.05074006,-0.00933406,0.00037964,0.00314324, -0.03009252,-0.00482472,0.05039098,-0.00179660,0.00103727,0.00097193,0 .00001079,-0.00000623,-0.00028152,0.00014402,0.00002958,0.00016901,0.0 0004639,-0.00013951,0.00016901,0.00077055,-0.00095528,0.00022792,-0.00 004526,0.00007705,-0.00011647,-0.00009233,0.00033430,0.00060203,-0.000 01266,0.00003711,0.00033617,0.00540776,-0.00312217,-0.33092918,0.00109 155,0.00093380,-0.00716592,-0.00497218,0.00287069,0.35242291,0.0004171 9,-0.00088953,0.00198240,0.00032453,0.00019510,-0.00005378,-0.00007021 ,0.00001747,-0.00018171,0.00029801,0.00037652,-0.00079124,0.00041719,- 0.00216554,0.00017785,0.00029801,0.00087149,-0.00009124,-0.00007021,0. 00017714,0.00004410,0.00032453,0.00011574,-0.00016602,-0.22573539,-0.1 0622486,0.07511232,0.00264190,0.00041078,-0.00037312,0.00264191,0.0004 8871,-0.00026292,0.24911812,0.00013062,0.00023797,-0.00083704,0.000108 41,-0.00002219,-0.00022734,-0.00020859,-0.00015144,0.00017661,-0.00001 584,0.00031959,0.00007047,0.00130197,0.00155573,-0.00017446,0.00031441 ,-0.00038667,0.00020043,-0.00002516,-0.00012885,-0.00007772,-0.0001297 2,0.00007180,-0.00001001,-0.11636884,-0.12077998,0.04948783,-0.0236398 8,-0.01076942,0.01160445,0.00177092,0.00073346,-0.00141221,0.11459828, 0.12390342,-0.00133476,-0.00064036,0.00119812,0.00017592,-0.00004324,- 0.00001211,-0.00004706,-0.00008570,-0.00009388,-0.00033908,0.00045013, -0.00029089,0.00032177,-0.00037114,-0.00011965,0.00012796,-0.00017923, 0.00041536,0.00021235,0.00018460,-0.00011647,-0.00016085,-0.00019411,- 0.00010611,0.08228519,0.04948783,-0.08578680,-0.01023631,-0.00547910,0 .00433696,0.02570000,0.01567133,-0.00716592,-0.08103322,-0.05395083,0. 08575442,-0.00167802,-0.00163958,0.01092939,0.00089716,0.00066287,-0.0 0235646,0.00018161,0.00001290,-0.00136253,0.00058090,0.00047525,-0.002 08232,-0.00167802,-0.01085085,-0.00209731,0.00058090,0.00212165,0.0002 4603,0.00018162,0.00128891,0.00044202,0.00089716,0.00244265,0.00016053 ,-0.03780529,-0.01000724,0.00707619,0.00164503,-0.00145664,0.00048230, 0.00164503,-0.00094026,0.00121257,-0.00252427,0.00234321,-0.00165690,0 .49386204,-0.00163958,0.00021521,0.00631008,-0.00040022,-0.00020854,-0 .00021281,0.00107599,0.00050701,-0.00193435,0.00047525,0.00003212,-0.0 0120223,-0.03086533,-0.02576287,0.00938176,0.00055044,-0.00510206,-0.0 0205527,-0.00009536,0.00144375,0.00114496,-0.00102486,0.00107576,0.000 46423,0.01000724,0.01036440,-0.00650721,0.00201086,0.00032789,-0.00009 309,0.00044400,-0.00001967,-0.00018968,0.00391442,-0.00199689,0.001240 71,-0.08383437,0.59066563,0.03215794,0.01856640,-0.02021496,0.00094552 ,0.00001016,0.00116465,0.00048156,0.00081377,0.00116465,-0.00041581,-0 .00024006,-0.00625376,-0.00917350,-0.00287455,0.00576311,-0.00030947,- 0.00301743,-0.00111958,-0.00117497,-0.00160316,0.00022792,0.00006216,0 .00024126,-0.00011965,-0.00707619,-0.00650721,0.00576311,0.00024001,-0 .00006680,-0.00011965,-0.00197587,-0.00021597,0.00022792,-0.00276791,0 .00124071,-0.00111958,0.05927985,0.03422524,0.61486653,0.00061139,-0.0 0024274,-0.00171610,-0.00004838,0.00019598,0.00024380,0.00015801,0.000 09667,0.00045664,-0.00006693,0.00011760,-0.00016999,-0.00483837,-0.001 00717,0.00245844,0.00052267,-0.00178762,-0.00054745,-0.00014303,0.0001 5554,-0.00002581,0.00012893,-0.00022867,0.00024853,0.00164503,-0.00201 086,-0.00024002,-0.00072901,0.00027854,0.00021920,-0.00018000,0.000088 54,-0.00008935,0.00014104,0.00023566,0.00007434,-0.05063294,0.01527338 ,0.00530155,0.05596208,0.00077741,0.00004377,-0.00129829,-0.00003008,- 0.00017327,0.00006906,-0.00029569,0.00045959,0.00065000,0.00003091,0.0 0036927,0.00016025,-0.00257837,0.00031721,0.00177673,-0.00001641,-0.00 051889,-0.00040703,0.00008461,0.00009708,-0.00002952,0.00001679,0.0002 6740,-0.00004225,0.00145664,0.00032789,-0.00006680,-0.00027854,0.00064 035,-0.00002120,-0.00011376,-0.00001906,0.00000067,-0.00000980,0.00025 529,0.00014878,0.00512941,-0.29588244,-0.08979309,-0.00307958,0.317059 47,0.00011281,0.00147612,0.00119812,-0.00005069,0.00008361,-0.00009388 ,0.00055936,0.00006859,-0.00029089,-0.00012541,-0.00013073,-0.00001211 ,0.00190293,0.00081457,-0.00111958,0.00007877,0.00067762,0.00085211,0. 00019275,0.00017388,0.00033617,0.00009168,-0.00013877,-0.00010611,-0.0 0048230,-0.00009309,-0.00011965,-0.00021920,-0.00002120,0.00041536,0.0 0005369,-0.00027619,-0.00011647,-0.00008768,0.00023635,-0.00010611,0.0 0171512,-0.09600498,-0.08578680,-0.00620618,0.09715224,0.08575442,0.00 041719,0.00088953,-0.00198240,0.00029801,-0.00037652,0.00079124,-0.000 07021,-0.00001747,0.00018171,0.00032453,-0.00019510,0.00005378,0.00041 719,0.00216554,-0.00017786,0.00032453,-0.00011574,0.00016602,-0.000070 21,-0.00017714,-0.00004410,0.00029801,-0.00087149,0.00009124,-0.002524 27,-0.00391442,0.00276791,0.00014104,0.00000980,0.00008768,0.00014104, -0.00007940,-0.00003847,-0.00103967,0.00088561,-0.00062622,-0.22573539 ,0.10622486,-0.07511232,0.00264191,-0.00041078,0.00037312,0.24911812,- 0.00013062,0.00023797,-0.00083704,0.00001584,0.00031959,0.00007047,0.0 0020859,-0.00015144,0.00017661,-0.00010841,-0.00002219,-0.00022734,-0. 00130197,0.00155573,-0.00017446,0.00012972,0.00007180,-0.00001001,0.00 002516,-0.00012885,-0.00007772,-0.00031441,-0.00038667,0.00020043,-0.0 0234321,-0.00199689,0.00124071,-0.00023566,0.00025529,0.00023635,-0.00 000847,-0.00018699,-0.00000759,-0.00088561,0.00104345,-0.00027059,0.11 636884,-0.12077998,0.04948783,0.02363988,-0.01076942,0.01160445,-0.114 59828,0.12390342,0.00133476,-0.00064036,0.00119812,0.00033908,0.000450 13,-0.00029089,0.00004706,-0.00008570,-0.00009388,-0.00017592,-0.00004 324,-0.00001211,-0.00032177,-0.00037114,-0.00011965,0.00016085,-0.0001 9411,-0.00010611,-0.00021235,0.00018460,-0.00011647,-0.00012796,-0.000 17923,0.00041536,0.00165690,0.00124071,-0.00111958,-0.00007434,0.00014 878,-0.00010611,0.00024696,0.00007999,0.00033617,0.00062622,-0.0002705 9,0.00085211,-0.08228519,0.04948783,-0.08578680,0.01023631,-0.00547910 ,0.00433696,0.08103322,-0.05395083,0.08575442,-0.00483837,-0.00265356, 0.00013009,0.00012893,-0.00031054,0.00013275,-0.00014303,0.00007618,-0 .00013804,0.00052267,-0.00007974,0.00186787,0.00061139,0.00153704,0.00 080089,-0.00006693,0.00019947,-0.00005421,0.00015801,-0.00039831,-0.00 024335,-0.00004838,-0.00016453,-0.00026604,0.00164503,-0.00044400,0.00 197587,-0.00018000,0.00011376,-0.00005369,-0.00072901,-0.00011382,-0.0 0033568,0.00014104,0.00000847,-0.00024696,-0.05063293,0.00009277,-0.01 616707,0.00023212,0.00090258,0.00072178,0.00264190,-0.00177092,-0.0257 0000,0.05596208,-0.00265356,-0.00177430,0.00007511,-0.00008084,-0.0000 0772,-0.00023604,-0.00015352,0.00026424,0.00023298,-0.00007974,0.00061 474,0.00107842,0.00015278,0.00101397,0.00181914,0.00012854,0.00002099, -0.00025387,-0.00062594,-0.00043333,-0.00024711,0.00003776,-0.00015068 ,0.00009160,0.00094026,-0.00001967,-0.00021597,-0.00008854,-0.00001906 ,-0.00027619,0.00011382,0.00045369,-0.00008719,0.00007940,-0.00018699, 0.00007999,0.00009277,-0.05074006,-0.00933406,-0.00037964,0.00314324,- 0.03009252,-0.00048871,0.00073346,0.01567133,0.00482472,0.05039098,0.0 0179660,0.00103727,0.00097193,-0.00004639,-0.00013951,0.00016901,-0.00 014402,0.00002958,0.00016901,-0.00001079,-0.00000623,-0.00028152,-0.00 077055,-0.00095528,0.00022792,0.00001266,0.00003711,0.00033617,0.00009 233,0.00033430,0.00060203,0.00004525,0.00007705,-0.00011647,-0.0012125 7,-0.00018968,0.00022792,0.00008935,0.00000067,-0.00011647,0.00033568, -0.00008719,0.00060203,0.00003847,-0.00000759,0.00033617,-0.00540776,- 0.00312217,-0.33092918,-0.00109155,0.00093380,-0.00716592,0.00026292,- 0.00141221,-0.00716592,0.00497218,0.00287069,0.35242291,-0.09131660,0. ,0.,0.00119523,-0.00199081,-0.02990927,-0.00225296,0.,0.,0.00119523,0. 00199081,0.02990927,-0.09131660,0.,0.,0.00119523,-0.02753512,-0.011846 71,-0.00225296,0.,0.,0.00119523,0.02753512,0.01184671,-0.12978461,0.02 220951,-0.01570450,-0.00540454,0.00158534,-0.00136944,-0.00540454,0.00 181957,-0.00103819,-0.02732372,0.01869046,-0.01321615,-0.12978460,-0.0 2220951,0.01570450,-0.00540454,-0.00158534,0.00136944,-0.02732372,-0.0 1869046,0.01321615,-0.00540454,-0.00181957,0.00103819,0.51819303,0.,-0 .09131660,0.,-0.00199081,-0.00110357,0.01726812,0.,0.00234462,-0.03453 625,0.00199081,-0.00110357,0.01726812,0.,-0.14260727,-0.01813399,0.002 22504,-0.02221725,-0.00842100,0.,-0.00645507,-0.00119880,-0.00222504,- 0.02221725,-0.00842100,0.02220951,-0.10413927,0.00906699,0.03134550,-0 .01561748,0.01447005,0.00181957,-0.00330349,0.00059940,-0.01106971,0.0 0630169,-0.00604906,-0.02220951,-0.10413927,0.00906700,-0.03134550,-0. 01561748,0.01447005,0.01106970,0.00630169,-0.00604906,-0.00181957,-0.0 0330349,0.00059940,0.,0.51819303,0.,0.,-0.14901861,0.00165616,-0.00095 618,-0.01908932,0.,0.00191236,-0.01908932,-0.00165616,-0.00095618,-0.0 1908932,0.,-0.01813399,-0.09772794,-0.00132490,0.00980331,0.00202437,0 .,-0.03764741,-0.01028962,0.00132490,0.00980331,0.00202437,-0.01570450 ,0.00906699,-0.09772794,0.00915237,-0.00375425,0.00202437,-0.03260361, 0.01882370,-0.01028962,0.00782746,-0.00604906,0.00202437,0.01570450,0. 00906700,-0.09772794,-0.00915237,-0.00375425,0.00202437,-0.00782746,-0 .00604906,0.00202437,0.03260361,0.01882371,-0.01028962,0.,0.,0.5181930 4||0.,0.,0.00003642,0.00001509,-0.00000871,0.00001230,0.,0.00001743,0. 00001230,-0.00001509,-0.00000871,0.00001230,0.,-0.00003433,-0.00001214 ,-0.00001509,-0.00001450,0.00000412,0.,-0.00000579,-0.00002053,0.00001 509,-0.00001450,0.00000412,-0.00002973,0.00001717,-0.00001214,-0.00000 501,0.00002032,0.00000412,-0.00000501,0.00000289,-0.00002053,-0.000020 11,-0.00000582,0.00000412,0.00002973,0.00001717,-0.00001214,0.00000501 ,0.00002032,0.00000412,0.00002011,-0.00000582,0.00000412,0.00000501,0. 00000289,-0.00002053,0.,0.,0.|||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 13:13:19 2019.