Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10420. 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 20-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\abr17\Inorganic Year 2 Gaussian\Final versions\ABR_NCH 34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.87143 0.87143 0.87143 H 1.49636 1.49636 0.233 H 0.233 1.49636 1.49636 H 1.49636 0.233 1.49636 C -0.87143 -0.87143 0.87143 H -1.49636 -0.233 1.49636 H -1.49636 -1.49636 0.233 H -0.233 -1.49636 1.49636 C -0.87143 0.87143 -0.87143 H -0.233 1.49636 -1.49636 H -1.49636 0.233 -1.49636 H -1.49636 1.49636 -0.233 C 0.87143 -0.87143 -0.87143 H 1.49636 -1.49636 -0.233 H 0.233 -1.49636 -1.49636 H 1.49636 -0.233 -1.49636 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871429 0.871429 0.871429 3 1 0 1.496355 1.496355 0.232995 4 1 0 0.232995 1.496355 1.496355 5 1 0 1.496355 0.232995 1.496355 6 6 0 -0.871429 -0.871429 0.871429 7 1 0 -1.496355 -0.232995 1.496355 8 1 0 -1.496355 -1.496355 0.232995 9 1 0 -0.232995 -1.496355 1.496355 10 6 0 -0.871429 0.871429 -0.871429 11 1 0 -0.232995 1.496355 -1.496355 12 1 0 -1.496355 0.232995 -1.496355 13 1 0 -1.496355 1.496355 -0.232995 14 6 0 0.871429 -0.871429 -0.871429 15 1 0 1.496355 -1.496355 -0.232995 16 1 0 0.232995 -1.496355 -1.496355 17 1 0 1.496355 -0.232995 -1.496355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509359 0.000000 3 H 2.128954 1.090258 0.000000 4 H 2.128954 1.090258 1.786661 0.000000 5 H 2.128954 1.090258 1.786661 1.786661 0.000000 6 C 1.509359 2.464773 3.408871 2.686389 2.686389 7 H 2.128954 2.686389 3.680087 2.445670 3.028772 8 H 2.128954 3.408871 4.232331 3.680087 3.680087 9 H 2.128954 2.686389 3.680087 3.028772 2.445670 10 C 1.509359 2.464773 2.686389 2.686389 3.408871 11 H 2.128954 2.686389 2.445670 3.028772 3.680087 12 H 2.128954 3.408871 3.680087 3.680087 4.232331 13 H 2.128954 2.686389 3.028772 2.445670 3.680087 14 C 1.509359 2.464773 2.686389 3.408871 2.686389 15 H 2.128954 2.686389 3.028772 3.680087 2.445670 16 H 2.128954 3.408871 3.680087 4.232331 3.680087 17 H 2.128954 2.686389 2.445670 3.680087 3.028772 6 7 8 9 10 6 C 0.000000 7 H 1.090258 0.000000 8 H 1.090258 1.786661 0.000000 9 H 1.090258 1.786661 1.786661 0.000000 10 C 2.464773 2.686389 2.686389 3.408871 0.000000 11 H 3.408871 3.680087 3.680087 4.232331 1.090258 12 H 2.686389 3.028772 2.445670 3.680087 1.090258 13 H 2.686389 2.445670 3.028772 3.680087 1.090258 14 C 2.464773 3.408871 2.686389 2.686389 2.464773 15 H 2.686389 3.680087 3.028772 2.445670 3.408871 16 H 2.686389 3.680087 2.445670 3.028772 2.686389 17 H 3.408871 4.232331 3.680087 3.680087 2.686389 11 12 13 14 15 11 H 0.000000 12 H 1.786661 0.000000 13 H 1.786661 1.786661 0.000000 14 C 2.686389 2.686389 3.408871 0.000000 15 H 3.680087 3.680087 4.232331 1.090258 0.000000 16 H 3.028772 2.445670 3.680087 1.090258 1.786661 17 H 2.445670 3.028772 3.680087 1.090258 1.786661 16 17 16 H 0.000000 17 H 1.786661 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871429 0.871429 0.871429 3 1 0 1.496355 1.496355 0.232995 4 1 0 0.232995 1.496355 1.496355 5 1 0 1.496355 0.232995 1.496355 6 6 0 -0.871429 -0.871429 0.871429 7 1 0 -1.496355 -0.232995 1.496355 8 1 0 -1.496355 -1.496355 0.232995 9 1 0 -0.232995 -1.496355 1.496355 10 6 0 -0.871429 0.871429 -0.871429 11 1 0 -0.232995 1.496355 -1.496355 12 1 0 -1.496355 0.232995 -1.496355 13 1 0 -1.496355 1.496355 -0.232995 14 6 0 0.871429 -0.871429 -0.871429 15 1 0 1.496355 -1.496355 -0.232995 16 1 0 0.232995 -1.496355 -1.496355 17 1 0 1.496355 -0.232995 -1.496355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176707 4.6176707 4.6176707 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 213.0917103330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326508 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.22D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.10D-11 1.06D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.29D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 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 -- -14.64881 -10.41438 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19650 -0.92556 -0.92556 -0.92556 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06862 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29162 0.29162 0.29162 0.29678 Alpha virt. eigenvalues -- 0.29678 0.37130 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54819 0.54819 0.54819 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67957 Alpha virt. eigenvalues -- 0.72994 0.73111 0.73111 0.73111 0.73818 Alpha virt. eigenvalues -- 0.73818 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27497 1.27497 1.30289 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58815 1.61884 1.61884 Alpha virt. eigenvalues -- 1.61884 1.63899 1.63899 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82221 1.82221 1.82221 1.83657 Alpha virt. eigenvalues -- 1.86844 1.86844 1.86844 1.90599 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92356 1.92356 2.10490 Alpha virt. eigenvalues -- 2.10490 2.10490 2.21814 2.21814 2.21814 Alpha virt. eigenvalues -- 2.40710 2.40710 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47231 2.47830 2.47830 2.47830 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71254 2.71254 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95957 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20507 3.20507 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32438 3.32438 3.96322 Alpha virt. eigenvalues -- 4.31132 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 -- -14.64881 -10.41438 -10.41438 -10.41438 -10.41436 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 14 4XZ 0.00000 0.00000 -0.00035 0.00000 0.00000 15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 24 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 28 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 29 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 30 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 31 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 32 2S -0.00004 0.00096 0.00096 0.00196 0.00107 33 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 34 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 35 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 36 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 37 2S -0.00004 0.00196 0.00096 0.00096 0.00107 38 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 39 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 40 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 41 5 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 42 2S -0.00004 0.00096 0.00196 0.00096 0.00107 43 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 44 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 45 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 47 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 48 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 49 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 50 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 51 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 52 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 53 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 54 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 55 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 56 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 57 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 58 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 59 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 60 4YZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 61 7 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 62 2S -0.00004 -0.00096 -0.00196 0.00096 0.00107 63 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 64 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 65 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 66 8 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 67 2S -0.00004 -0.00096 -0.00096 0.00196 0.00107 68 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 69 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 70 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 71 9 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 72 2S -0.00004 -0.00196 -0.00096 0.00096 0.00107 73 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 74 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 75 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 76 10 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 77 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 78 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 79 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 80 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 81 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 82 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 83 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 84 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 85 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 86 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 87 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 88 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 89 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 90 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 91 11 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 92 2S -0.00004 -0.00196 0.00096 -0.00096 0.00107 93 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 94 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 95 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 96 12 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 97 2S -0.00004 -0.00096 0.00196 -0.00096 0.00107 98 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 99 3PY 0.00002 0.00008 -0.00011 0.00008 -0.00003 100 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 101 13 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 102 2S -0.00004 -0.00096 0.00096 -0.00196 0.00107 103 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 104 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 105 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 106 14 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 107 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 108 2PX -0.00016 -0.00037 0.00021 0.00021 -0.00021 109 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 110 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 111 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 112 3PX 0.00004 0.00160 -0.00002 -0.00002 -0.00018 113 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 114 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 115 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 116 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 117 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 118 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 119 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 120 4YZ 0.00010 0.00003 0.00008 0.00008 0.00001 121 15 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 122 2S -0.00004 0.00096 -0.00096 -0.00196 0.00107 123 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 124 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 125 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 126 16 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 127 2S -0.00004 0.00196 -0.00096 -0.00096 0.00107 128 3PX 0.00002 -0.00011 0.00008 0.00008 -0.00003 129 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 130 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 131 17 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 132 2S -0.00004 0.00096 -0.00196 -0.00096 0.00107 133 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 134 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 135 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19650 -0.92556 -0.92556 -0.92556 -0.80744 1 1 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10170 2 2S 0.37966 0.00000 0.00000 0.00000 0.23464 3 2PX 0.00000 0.23767 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.23767 0.00000 5 2PZ 0.00000 0.00000 0.23767 0.00000 0.00000 6 3S 0.43072 0.00000 0.00000 0.00000 0.36807 7 3PX 0.00000 0.11800 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11800 0.00000 9 3PZ 0.00000 0.00000 0.11800 0.00000 0.00000 10 4XX -0.00501 0.00000 0.00000 0.00000 -0.00606 11 4YY -0.00501 0.00000 0.00000 0.00000 -0.00606 12 4ZZ -0.00501 0.00000 0.00000 0.00000 -0.00606 13 4XY 0.00000 0.00000 0.01367 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01367 0.00000 15 4YZ 0.00000 0.01367 0.00000 0.00000 0.00000 16 2 C 1S -0.05892 -0.09721 -0.09721 -0.09721 0.07372 17 2S 0.11088 0.19077 0.19077 0.19077 -0.14713 18 2PX -0.04265 0.01933 -0.02473 -0.02473 -0.07179 19 2PY -0.04265 -0.02473 -0.02473 0.01933 -0.07179 20 2PZ -0.04265 -0.02473 0.01933 -0.02473 -0.07179 21 3S 0.03493 0.16338 0.16338 0.16338 -0.17544 22 3PX 0.00244 0.00263 -0.00393 -0.00393 -0.00967 23 3PY 0.00244 -0.00393 -0.00393 0.00263 -0.00967 24 3PZ 0.00244 -0.00393 0.00263 -0.00393 -0.00967 25 4XX -0.00045 -0.00773 -0.00268 -0.00268 0.00446 26 4YY -0.00045 -0.00268 -0.00268 -0.00773 0.00446 27 4ZZ -0.00045 -0.00268 -0.00773 -0.00268 0.00446 28 4XY 0.00747 0.00059 0.00301 0.00059 0.00792 29 4XZ 0.00747 0.00059 0.00059 0.00301 0.00792 30 4YZ 0.00747 0.00301 0.00059 0.00059 0.00792 31 3 H 1S 0.02341 0.06939 0.04838 0.06939 -0.07938 32 2S 0.00347 0.01770 0.00743 0.01770 -0.03232 33 3PX -0.00232 -0.00329 -0.00317 -0.00433 0.00271 34 3PY -0.00232 -0.00433 -0.00317 -0.00329 0.00271 35 3PZ 0.00138 0.00360 0.00361 0.00360 -0.00416 36 4 H 1S 0.02341 0.04838 0.06939 0.06939 -0.07938 37 2S 0.00347 0.00743 0.01770 0.01770 -0.03232 38 3PX 0.00138 0.00361 0.00360 0.00360 -0.00416 39 3PY -0.00232 -0.00317 -0.00433 -0.00329 0.00271 40 3PZ -0.00232 -0.00317 -0.00329 -0.00433 0.00271 41 5 H 1S 0.02341 0.06939 0.06939 0.04838 -0.07938 42 2S 0.00347 0.01770 0.01770 0.00743 -0.03232 43 3PX -0.00232 -0.00329 -0.00433 -0.00317 0.00271 44 3PY 0.00138 0.00360 0.00360 0.00361 -0.00416 45 3PZ -0.00232 -0.00433 -0.00329 -0.00317 0.00271 46 6 C 1S -0.05892 0.09721 -0.09721 0.09721 0.07372 47 2S 0.11088 -0.19077 0.19077 -0.19077 -0.14713 48 2PX 0.04265 0.01933 0.02473 -0.02473 0.07179 49 2PY 0.04265 -0.02473 0.02473 0.01933 0.07179 50 2PZ -0.04265 0.02473 0.01933 0.02473 -0.07179 51 3S 0.03493 -0.16338 0.16338 -0.16338 -0.17544 52 3PX -0.00244 0.00263 0.00393 -0.00393 0.00967 53 3PY -0.00244 -0.00393 0.00393 0.00263 0.00967 54 3PZ 0.00244 0.00393 0.00263 0.00393 -0.00967 55 4XX -0.00045 0.00773 -0.00268 0.00268 0.00446 56 4YY -0.00045 0.00268 -0.00268 0.00773 0.00446 57 4ZZ -0.00045 0.00268 -0.00773 0.00268 0.00446 58 4XY 0.00747 -0.00059 0.00301 -0.00059 0.00792 59 4XZ -0.00747 0.00059 -0.00059 0.00301 -0.00792 60 4YZ -0.00747 0.00301 -0.00059 0.00059 -0.00792 61 7 H 1S 0.02341 -0.06939 0.06939 -0.04838 -0.07938 62 2S 0.00347 -0.01770 0.01770 -0.00743 -0.03232 63 3PX 0.00232 -0.00329 0.00433 -0.00317 -0.00271 64 3PY -0.00138 0.00360 -0.00360 0.00361 0.00416 65 3PZ -0.00232 0.00433 -0.00329 0.00317 0.00271 66 8 H 1S 0.02341 -0.06939 0.04838 -0.06939 -0.07938 67 2S 0.00347 -0.01770 0.00743 -0.01770 -0.03232 68 3PX 0.00232 -0.00329 0.00317 -0.00433 -0.00271 69 3PY 0.00232 -0.00433 0.00317 -0.00329 -0.00271 70 3PZ 0.00138 -0.00360 0.00361 -0.00360 -0.00416 71 9 H 1S 0.02341 -0.04838 0.06939 -0.06939 -0.07938 72 2S 0.00347 -0.00743 0.01770 -0.01770 -0.03232 73 3PX -0.00138 0.00361 -0.00360 0.00360 0.00416 74 3PY 0.00232 -0.00317 0.00433 -0.00329 -0.00271 75 3PZ -0.00232 0.00317 -0.00329 0.00433 0.00271 76 10 C 1S -0.05892 0.09721 0.09721 -0.09721 0.07372 77 2S 0.11088 -0.19077 -0.19077 0.19077 -0.14713 78 2PX 0.04265 0.01933 -0.02473 0.02473 0.07179 79 2PY -0.04265 0.02473 0.02473 0.01933 -0.07179 80 2PZ 0.04265 -0.02473 0.01933 0.02473 0.07179 81 3S 0.03493 -0.16338 -0.16338 0.16338 -0.17544 82 3PX -0.00244 0.00263 -0.00393 0.00393 0.00967 83 3PY 0.00244 0.00393 0.00393 0.00263 -0.00967 84 3PZ -0.00244 -0.00393 0.00263 0.00393 0.00967 85 4XX -0.00045 0.00773 0.00268 -0.00268 0.00446 86 4YY -0.00045 0.00268 0.00268 -0.00773 0.00446 87 4ZZ -0.00045 0.00268 0.00773 -0.00268 0.00446 88 4XY -0.00747 0.00059 0.00301 -0.00059 -0.00792 89 4XZ 0.00747 -0.00059 -0.00059 0.00301 0.00792 90 4YZ -0.00747 0.00301 0.00059 -0.00059 -0.00792 91 11 H 1S 0.02341 -0.04838 -0.06939 0.06939 -0.07938 92 2S 0.00347 -0.00743 -0.01770 0.01770 -0.03232 93 3PX -0.00138 0.00361 0.00360 -0.00360 0.00416 94 3PY -0.00232 0.00317 0.00433 -0.00329 0.00271 95 3PZ 0.00232 -0.00317 -0.00329 0.00433 -0.00271 96 12 H 1S 0.02341 -0.06939 -0.06939 0.04838 -0.07938 97 2S 0.00347 -0.01770 -0.01770 0.00743 -0.03232 98 3PX 0.00232 -0.00329 -0.00433 0.00317 -0.00271 99 3PY 0.00138 -0.00360 -0.00360 0.00361 -0.00416 100 3PZ 0.00232 -0.00433 -0.00329 0.00317 -0.00271 101 13 H 1S 0.02341 -0.06939 -0.04838 0.06939 -0.07938 102 2S 0.00347 -0.01770 -0.00743 0.01770 -0.03232 103 3PX 0.00232 -0.00329 -0.00317 0.00433 -0.00271 104 3PY -0.00232 0.00433 0.00317 -0.00329 0.00271 105 3PZ -0.00138 0.00360 0.00361 -0.00360 0.00416 106 14 C 1S -0.05892 -0.09721 0.09721 0.09721 0.07372 107 2S 0.11088 0.19077 -0.19077 -0.19077 -0.14713 108 2PX -0.04265 0.01933 0.02473 0.02473 -0.07179 109 2PY 0.04265 0.02473 -0.02473 0.01933 0.07179 110 2PZ 0.04265 0.02473 0.01933 -0.02473 0.07179 111 3S 0.03493 0.16338 -0.16338 -0.16338 -0.17544 112 3PX 0.00244 0.00263 0.00393 0.00393 -0.00967 113 3PY -0.00244 0.00393 -0.00393 0.00263 0.00967 114 3PZ -0.00244 0.00393 0.00263 -0.00393 0.00967 115 4XX -0.00045 -0.00773 0.00268 0.00268 0.00446 116 4YY -0.00045 -0.00268 0.00268 0.00773 0.00446 117 4ZZ -0.00045 -0.00268 0.00773 0.00268 0.00446 118 4XY -0.00747 -0.00059 0.00301 0.00059 -0.00792 119 4XZ -0.00747 -0.00059 0.00059 0.00301 -0.00792 120 4YZ 0.00747 0.00301 -0.00059 -0.00059 0.00792 121 15 H 1S 0.02341 0.06939 -0.04838 -0.06939 -0.07938 122 2S 0.00347 0.01770 -0.00743 -0.01770 -0.03232 123 3PX -0.00232 -0.00329 0.00317 0.00433 0.00271 124 3PY 0.00232 0.00433 -0.00317 -0.00329 -0.00271 125 3PZ -0.00138 -0.00360 0.00361 0.00360 0.00416 126 16 H 1S 0.02341 0.04838 -0.06939 -0.06939 -0.07938 127 2S 0.00347 0.00743 -0.01770 -0.01770 -0.03232 128 3PX 0.00138 0.00361 -0.00360 -0.00360 -0.00416 129 3PY 0.00232 0.00317 -0.00433 -0.00329 -0.00271 130 3PZ 0.00232 0.00317 -0.00329 -0.00433 -0.00271 131 17 H 1S 0.02341 0.06939 -0.06939 -0.04838 -0.07938 132 2S 0.00347 0.01770 -0.01770 -0.00743 -0.03232 133 3PX -0.00232 -0.00329 0.00433 0.00317 0.00271 134 3PY -0.00138 -0.00360 0.00360 0.00361 0.00416 135 3PZ 0.00232 0.00433 -0.00329 -0.00317 -0.00271 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62245 -0.62245 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31993 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.31993 0.00000 0.00000 5 2PZ 0.31993 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.21298 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.21298 0.00000 0.00000 9 3PZ 0.21298 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.02021 -0.00694 11 4YY 0.00000 0.00000 0.00000 -0.00409 0.02097 12 4ZZ 0.00000 0.00000 0.00000 -0.01611 -0.01403 13 4XY -0.00670 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00670 0.00000 0.00000 15 4YZ 0.00000 -0.00670 0.00000 0.00000 0.00000 16 2 C 1S 0.03011 0.03011 0.03011 0.00000 0.00000 17 2S -0.05964 -0.05964 -0.05964 0.00000 0.00000 18 2PX -0.13838 0.03803 -0.13838 0.18239 -0.06263 19 2PY -0.13838 -0.13838 0.03803 -0.03696 0.18926 20 2PZ 0.03803 -0.13838 -0.13838 -0.14543 -0.12664 21 3S -0.10492 -0.10492 -0.10492 0.00000 0.00000 22 3PX -0.04212 0.02435 -0.04212 0.09564 -0.03284 23 3PY -0.04212 -0.04212 0.02435 -0.01938 0.09925 24 3PZ 0.02435 -0.04212 -0.04212 -0.07626 -0.06641 25 4XX 0.00530 -0.00541 0.00530 -0.00207 0.00071 26 4YY 0.00530 0.00530 -0.00541 0.00042 -0.00215 27 4ZZ -0.00541 0.00530 0.00530 0.00165 0.00144 28 4XY 0.00428 0.00650 0.00650 0.00441 0.00384 29 4XZ 0.00650 0.00650 0.00428 0.00112 -0.00573 30 4YZ 0.00650 0.00428 0.00650 -0.00553 0.00190 31 3 H 1S -0.12382 -0.01312 -0.01312 0.09989 0.08698 32 2S -0.06999 0.00086 0.00086 0.06067 0.05283 33 3PX 0.00295 0.00109 -0.00140 -0.00024 -0.00451 34 3PY 0.00295 -0.00140 0.00109 -0.00450 0.00038 35 3PZ -0.00331 -0.00341 -0.00341 0.00074 0.00065 36 4 H 1S -0.01312 -0.12382 -0.01312 -0.12528 0.04302 37 2S 0.00086 -0.06999 0.00086 -0.07609 0.02613 38 3PX -0.00341 -0.00331 -0.00341 -0.00093 0.00032 39 3PY -0.00140 0.00295 0.00109 0.00403 0.00204 40 3PZ 0.00109 0.00295 -0.00140 0.00192 -0.00409 41 5 H 1S -0.01312 -0.01312 -0.12382 0.02538 -0.13000 42 2S 0.00086 0.00086 -0.06999 0.01542 -0.07896 43 3PX -0.00140 0.00109 0.00295 0.00258 0.00371 44 3PY -0.00341 -0.00341 -0.00331 0.00019 -0.00097 45 3PZ 0.00109 -0.00140 0.00295 -0.00378 0.00247 46 6 C 1S 0.03011 -0.03011 -0.03011 0.00000 0.00000 47 2S -0.05964 0.05964 0.05964 0.00000 0.00000 48 2PX 0.13838 0.03803 -0.13838 -0.18239 0.06263 49 2PY 0.13838 -0.13838 0.03803 0.03696 -0.18926 50 2PZ 0.03803 0.13838 0.13838 -0.14543 -0.12664 51 3S -0.10492 0.10492 0.10492 0.00000 0.00000 52 3PX 0.04212 0.02435 -0.04212 -0.09564 0.03284 53 3PY 0.04212 -0.04212 0.02435 0.01938 -0.09925 54 3PZ 0.02435 0.04212 0.04212 -0.07626 -0.06641 55 4XX 0.00530 0.00541 -0.00530 -0.00207 0.00071 56 4YY 0.00530 -0.00530 0.00541 0.00042 -0.00215 57 4ZZ -0.00541 -0.00530 -0.00530 0.00165 0.00144 58 4XY 0.00428 -0.00650 -0.00650 0.00441 0.00384 59 4XZ -0.00650 0.00650 0.00428 -0.00112 0.00573 60 4YZ -0.00650 0.00428 0.00650 0.00553 -0.00190 61 7 H 1S -0.01312 0.01312 0.12382 0.02538 -0.13000 62 2S 0.00086 -0.00086 0.06999 0.01542 -0.07896 63 3PX 0.00140 0.00109 0.00295 -0.00258 -0.00371 64 3PY 0.00341 -0.00341 -0.00331 -0.00019 0.00097 65 3PZ 0.00109 0.00140 -0.00295 -0.00378 0.00247 66 8 H 1S -0.12382 0.01312 0.01312 0.09989 0.08698 67 2S -0.06999 -0.00086 -0.00086 0.06067 0.05283 68 3PX -0.00295 0.00109 -0.00140 0.00024 0.00451 69 3PY -0.00295 -0.00140 0.00109 0.00450 -0.00038 70 3PZ -0.00331 0.00341 0.00341 0.00074 0.00065 71 9 H 1S -0.01312 0.12382 0.01312 -0.12528 0.04302 72 2S 0.00086 0.06999 -0.00086 -0.07609 0.02613 73 3PX 0.00341 -0.00331 -0.00341 0.00093 -0.00032 74 3PY 0.00140 0.00295 0.00109 -0.00403 -0.00204 75 3PZ 0.00109 -0.00295 0.00140 0.00192 -0.00409 76 10 C 1S -0.03011 -0.03011 0.03011 0.00000 0.00000 77 2S 0.05964 0.05964 -0.05964 0.00000 0.00000 78 2PX -0.13838 0.03803 0.13838 -0.18239 0.06263 79 2PY 0.13838 0.13838 0.03803 -0.03696 0.18926 80 2PZ 0.03803 -0.13838 0.13838 0.14543 0.12664 81 3S 0.10492 0.10492 -0.10492 0.00000 0.00000 82 3PX -0.04212 0.02435 0.04212 -0.09564 0.03284 83 3PY 0.04212 0.04212 0.02435 -0.01938 0.09925 84 3PZ 0.02435 -0.04212 0.04212 0.07626 0.06641 85 4XX -0.00530 0.00541 0.00530 -0.00207 0.00071 86 4YY -0.00530 -0.00530 -0.00541 0.00042 -0.00215 87 4ZZ 0.00541 -0.00530 0.00530 0.00165 0.00144 88 4XY 0.00428 0.00650 -0.00650 -0.00441 -0.00384 89 4XZ -0.00650 -0.00650 0.00428 0.00112 -0.00573 90 4YZ 0.00650 0.00428 -0.00650 0.00553 -0.00190 91 11 H 1S 0.01312 0.12382 -0.01312 -0.12528 0.04302 92 2S -0.00086 0.06999 0.00086 -0.07609 0.02613 93 3PX -0.00341 -0.00331 0.00341 0.00093 -0.00032 94 3PY 0.00140 -0.00295 0.00109 0.00403 0.00204 95 3PZ 0.00109 0.00295 0.00140 -0.00192 0.00409 96 12 H 1S 0.01312 0.01312 -0.12382 0.02538 -0.13000 97 2S -0.00086 -0.00086 -0.06999 0.01542 -0.07896 98 3PX -0.00140 0.00109 -0.00295 -0.00258 -0.00371 99 3PY 0.00341 0.00341 -0.00331 0.00019 -0.00097 100 3PZ 0.00109 -0.00140 -0.00295 0.00378 -0.00247 101 13 H 1S 0.12382 0.01312 -0.01312 0.09989 0.08698 102 2S 0.06999 -0.00086 0.00086 0.06067 0.05283 103 3PX 0.00295 0.00109 0.00140 0.00024 0.00451 104 3PY -0.00295 0.00140 0.00109 -0.00450 0.00038 105 3PZ -0.00331 -0.00341 0.00341 -0.00074 -0.00065 106 14 C 1S -0.03011 0.03011 -0.03011 0.00000 0.00000 107 2S 0.05964 -0.05964 0.05964 0.00000 0.00000 108 2PX 0.13838 0.03803 0.13838 0.18239 -0.06263 109 2PY -0.13838 0.13838 0.03803 0.03696 -0.18926 110 2PZ 0.03803 0.13838 -0.13838 0.14543 0.12664 111 3S 0.10492 -0.10492 0.10492 0.00000 0.00000 112 3PX 0.04212 0.02435 0.04212 0.09564 -0.03284 113 3PY -0.04212 0.04212 0.02435 0.01938 -0.09925 114 3PZ 0.02435 0.04212 -0.04212 0.07626 0.06641 115 4XX -0.00530 -0.00541 -0.00530 -0.00207 0.00071 116 4YY -0.00530 0.00530 0.00541 0.00042 -0.00215 117 4ZZ 0.00541 0.00530 -0.00530 0.00165 0.00144 118 4XY 0.00428 -0.00650 0.00650 -0.00441 -0.00384 119 4XZ 0.00650 -0.00650 0.00428 -0.00112 0.00573 120 4YZ -0.00650 0.00428 -0.00650 -0.00553 0.00190 121 15 H 1S 0.12382 -0.01312 0.01312 0.09989 0.08698 122 2S 0.06999 0.00086 -0.00086 0.06067 0.05283 123 3PX -0.00295 0.00109 0.00140 -0.00024 -0.00451 124 3PY 0.00295 0.00140 0.00109 0.00450 -0.00038 125 3PZ -0.00331 0.00341 -0.00341 -0.00074 -0.00065 126 16 H 1S 0.01312 -0.12382 0.01312 -0.12528 0.04302 127 2S -0.00086 -0.06999 -0.00086 -0.07609 0.02613 128 3PX 0.00341 -0.00331 0.00341 -0.00093 0.00032 129 3PY -0.00140 -0.00295 0.00109 -0.00403 -0.00204 130 3PZ 0.00109 -0.00295 -0.00140 -0.00192 0.00409 131 17 H 1S 0.01312 -0.01312 0.12382 0.02538 -0.13000 132 2S -0.00086 0.00086 0.06999 0.01542 -0.07896 133 3PX 0.00140 0.00109 -0.00295 0.00258 0.00371 134 3PY -0.00341 0.00341 -0.00331 -0.00019 0.00097 135 3PZ 0.00109 0.00140 0.00295 0.00378 -0.00247 16 17 18 19 20 (T1)--O (T1)--O (T1)--O (T2)--O (T2)--O Eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.32668 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32668 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.17615 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17615 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02120 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02120 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00968 -0.00968 17 2S 0.00000 0.00000 0.00000 0.02295 0.02295 18 2PX 0.17290 0.17290 0.00000 -0.22374 -0.02218 19 2PY 0.00000 -0.17290 0.17290 -0.02218 -0.02218 20 2PZ -0.17290 0.00000 -0.17290 -0.02218 -0.22374 21 3S 0.00000 0.00000 0.00000 0.03606 0.03606 22 3PX 0.07807 0.07807 0.00000 -0.09437 -0.00126 23 3PY 0.00000 -0.07807 0.07807 -0.00126 -0.00126 24 3PZ -0.07807 0.00000 -0.07807 -0.00126 -0.09437 25 4XX -0.00100 -0.00100 0.00000 -0.00371 0.00132 26 4YY 0.00000 0.00100 -0.00100 0.00132 0.00132 27 4ZZ 0.00100 0.00000 0.00100 0.00132 -0.00371 28 4XY 0.00945 0.00000 0.00945 0.00071 0.01750 29 4XZ 0.00000 0.00945 -0.00945 0.00071 0.00071 30 4YZ -0.00945 -0.00945 0.00000 0.01750 0.00071 31 3 H 1S 0.12902 0.00000 0.12902 -0.08419 0.08630 32 2S 0.09719 0.00000 0.09719 -0.08311 0.06960 33 3PX -0.00108 0.00259 -0.00427 -0.00108 -0.00305 34 3PY -0.00427 -0.00259 -0.00108 0.00271 -0.00305 35 3PZ 0.00096 0.00000 0.00096 -0.00159 -0.00215 36 4 H 1S -0.12902 -0.12902 0.00000 0.08630 -0.08419 37 2S -0.09719 -0.09719 0.00000 0.06960 -0.08311 38 3PX -0.00096 -0.00096 0.00000 -0.00215 -0.00159 39 3PY 0.00427 0.00108 0.00259 -0.00305 0.00271 40 3PZ 0.00108 0.00427 -0.00259 -0.00305 -0.00108 41 5 H 1S 0.00000 0.12902 -0.12902 -0.08419 -0.08419 42 2S 0.00000 0.09719 -0.09719 -0.08311 -0.08311 43 3PX 0.00259 -0.00108 0.00427 -0.00108 0.00271 44 3PY 0.00000 0.00096 -0.00096 -0.00159 -0.00159 45 3PZ -0.00259 -0.00427 0.00108 0.00271 -0.00108 46 6 C 1S 0.00000 0.00000 0.00000 0.00968 -0.00968 47 2S 0.00000 0.00000 0.00000 -0.02295 0.02295 48 2PX 0.17290 -0.17290 0.00000 -0.22374 0.02218 49 2PY 0.00000 0.17290 0.17290 -0.02218 0.02218 50 2PZ 0.17290 0.00000 0.17290 0.02218 -0.22374 51 3S 0.00000 0.00000 0.00000 -0.03606 0.03606 52 3PX 0.07807 -0.07807 0.00000 -0.09437 0.00126 53 3PY 0.00000 0.07807 0.07807 -0.00126 0.00126 54 3PZ 0.07807 0.00000 0.07807 0.00126 -0.09437 55 4XX 0.00100 -0.00100 0.00000 0.00371 0.00132 56 4YY 0.00000 0.00100 0.00100 -0.00132 0.00132 57 4ZZ -0.00100 0.00000 -0.00100 -0.00132 -0.00371 58 4XY -0.00945 0.00000 -0.00945 -0.00071 0.01750 59 4XZ 0.00000 -0.00945 -0.00945 0.00071 -0.00071 60 4YZ -0.00945 0.00945 0.00000 0.01750 -0.00071 61 7 H 1S 0.00000 0.12902 0.12902 0.08419 -0.08419 62 2S 0.00000 0.09719 0.09719 0.08311 -0.08311 63 3PX 0.00259 0.00108 0.00427 -0.00108 -0.00271 64 3PY 0.00000 -0.00096 -0.00096 -0.00159 0.00159 65 3PZ 0.00259 -0.00427 -0.00108 -0.00271 -0.00108 66 8 H 1S -0.12902 0.00000 -0.12902 0.08419 0.08630 67 2S -0.09719 0.00000 -0.09719 0.08311 0.06960 68 3PX -0.00108 -0.00259 -0.00427 -0.00108 0.00305 69 3PY -0.00427 0.00259 -0.00108 0.00271 0.00305 70 3PZ -0.00096 0.00000 -0.00096 0.00159 -0.00215 71 9 H 1S 0.12902 -0.12902 0.00000 -0.08630 -0.08419 72 2S 0.09719 -0.09719 0.00000 -0.06960 -0.08311 73 3PX -0.00096 0.00096 0.00000 -0.00215 0.00159 74 3PY 0.00427 -0.00108 0.00259 -0.00305 -0.00271 75 3PZ -0.00108 0.00427 0.00259 0.00305 -0.00108 76 10 C 1S 0.00000 0.00000 0.00000 0.00968 0.00968 77 2S 0.00000 0.00000 0.00000 -0.02295 -0.02295 78 2PX -0.17290 0.17290 0.00000 -0.22374 -0.02218 79 2PY 0.00000 0.17290 -0.17290 0.02218 0.02218 80 2PZ 0.17290 0.00000 -0.17290 -0.02218 -0.22374 81 3S 0.00000 0.00000 0.00000 -0.03606 -0.03606 82 3PX -0.07807 0.07807 0.00000 -0.09437 -0.00126 83 3PY 0.00000 0.07807 -0.07807 0.00126 0.00126 84 3PZ 0.07807 0.00000 -0.07807 -0.00126 -0.09437 85 4XX -0.00100 0.00100 0.00000 0.00371 -0.00132 86 4YY 0.00000 -0.00100 0.00100 -0.00132 -0.00132 87 4ZZ 0.00100 0.00000 -0.00100 -0.00132 0.00371 88 4XY -0.00945 0.00000 0.00945 0.00071 0.01750 89 4XZ 0.00000 -0.00945 0.00945 -0.00071 -0.00071 90 4YZ 0.00945 -0.00945 0.00000 0.01750 0.00071 91 11 H 1S -0.12902 0.12902 0.00000 -0.08630 0.08419 92 2S -0.09719 0.09719 0.00000 -0.06960 0.08311 93 3PX 0.00096 -0.00096 0.00000 -0.00215 -0.00159 94 3PY 0.00427 -0.00108 -0.00259 0.00305 -0.00271 95 3PZ -0.00108 0.00427 -0.00259 -0.00305 -0.00108 96 12 H 1S 0.00000 -0.12902 0.12902 0.08419 0.08419 97 2S 0.00000 -0.09719 0.09719 0.08311 0.08311 98 3PX -0.00259 -0.00108 0.00427 -0.00108 0.00271 99 3PY 0.00000 -0.00096 0.00096 0.00159 0.00159 100 3PZ 0.00259 -0.00427 0.00108 0.00271 -0.00108 101 13 H 1S 0.12902 0.00000 -0.12902 0.08419 -0.08630 102 2S 0.09719 0.00000 -0.09719 0.08311 -0.06960 103 3PX 0.00108 0.00259 -0.00427 -0.00108 -0.00305 104 3PY -0.00427 0.00259 0.00108 -0.00271 0.00305 105 3PZ -0.00096 0.00000 0.00096 -0.00159 -0.00215 106 14 C 1S 0.00000 0.00000 0.00000 -0.00968 0.00968 107 2S 0.00000 0.00000 0.00000 0.02295 -0.02295 108 2PX -0.17290 -0.17290 0.00000 -0.22374 0.02218 109 2PY 0.00000 -0.17290 -0.17290 0.02218 -0.02218 110 2PZ -0.17290 0.00000 0.17290 0.02218 -0.22374 111 3S 0.00000 0.00000 0.00000 0.03606 -0.03606 112 3PX -0.07807 -0.07807 0.00000 -0.09437 0.00126 113 3PY 0.00000 -0.07807 -0.07807 0.00126 -0.00126 114 3PZ -0.07807 0.00000 0.07807 0.00126 -0.09437 115 4XX 0.00100 0.00100 0.00000 -0.00371 -0.00132 116 4YY 0.00000 -0.00100 -0.00100 0.00132 -0.00132 117 4ZZ -0.00100 0.00000 0.00100 0.00132 0.00371 118 4XY 0.00945 0.00000 -0.00945 -0.00071 0.01750 119 4XZ 0.00000 0.00945 0.00945 -0.00071 0.00071 120 4YZ 0.00945 0.00945 0.00000 0.01750 -0.00071 121 15 H 1S -0.12902 0.00000 0.12902 -0.08419 -0.08630 122 2S -0.09719 0.00000 0.09719 -0.08311 -0.06960 123 3PX 0.00108 -0.00259 -0.00427 -0.00108 0.00305 124 3PY -0.00427 -0.00259 0.00108 -0.00271 -0.00305 125 3PZ 0.00096 0.00000 -0.00096 0.00159 -0.00215 126 16 H 1S 0.12902 0.12902 0.00000 0.08630 0.08419 127 2S 0.09719 0.09719 0.00000 0.06960 0.08311 128 3PX 0.00096 0.00096 0.00000 -0.00215 0.00159 129 3PY 0.00427 0.00108 -0.00259 0.00305 0.00271 130 3PZ 0.00108 0.00427 0.00259 0.00305 -0.00108 131 17 H 1S 0.00000 -0.12902 -0.12902 -0.08419 0.08419 132 2S 0.00000 -0.09719 -0.09719 -0.08311 0.08311 133 3PX -0.00259 0.00108 0.00427 -0.00108 -0.00271 134 3PY 0.00000 0.00096 0.00096 0.00159 -0.00159 135 3PZ -0.00259 -0.00427 -0.00108 -0.00271 -0.00108 21 22 23 24 25 (T2)--O (A1)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.57934 -0.13305 -0.06862 -0.06664 -0.06664 1 1 N 1S 0.00000 -0.08538 -0.14354 0.00000 0.00000 2 2S 0.00000 0.14994 0.23253 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.32668 0.00000 0.00000 0.00000 0.22540 5 2PZ 0.00000 0.00000 0.00000 0.22540 0.00000 6 3S 0.00000 1.13161 1.99430 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.17615 0.00000 0.00000 0.00000 0.39829 9 3PZ 0.00000 0.00000 0.00000 0.39829 0.00000 10 4XX 0.00000 -0.01315 -0.02845 0.00000 0.00000 11 4YY 0.00000 -0.01315 -0.02845 0.00000 0.00000 12 4ZZ 0.00000 -0.01315 -0.02845 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.03170 0.00000 14 4XZ 0.02120 0.00000 0.00000 0.00000 -0.03170 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00968 -0.03760 0.07780 0.03510 0.03510 17 2S 0.02295 0.06598 -0.10851 -0.06645 -0.06645 18 2PX -0.02218 0.10159 0.07262 0.01291 0.01291 19 2PY -0.22374 0.10159 0.07262 0.01291 0.22631 20 2PZ -0.02218 0.10159 0.07262 0.22631 0.01291 21 3S 0.03606 0.52359 -1.10004 -0.33804 -0.33804 22 3PX -0.00126 0.27881 0.20166 -0.00022 -0.00022 23 3PY -0.09437 0.27881 0.20166 -0.00022 0.56409 24 3PZ -0.00126 0.27881 0.20166 0.56409 -0.00022 25 4XX 0.00132 -0.00531 0.00502 0.00601 0.00601 26 4YY -0.00371 -0.00531 0.00502 0.00601 -0.00301 27 4ZZ 0.00132 -0.00531 0.00502 -0.00301 0.00601 28 4XY 0.00071 0.00797 0.00876 0.01308 -0.00096 29 4XZ 0.01750 0.00797 0.00876 -0.00096 0.01308 30 4YZ 0.00071 0.00797 0.00876 -0.00096 -0.00096 31 3 H 1S -0.08419 -0.01285 0.00756 0.04569 -0.03091 32 2S -0.08311 -0.35542 0.34951 0.66438 -0.30176 33 3PX 0.00271 0.00157 0.00339 0.00389 -0.00072 34 3PY -0.00108 0.00157 0.00339 0.00389 0.00446 35 3PZ -0.00159 0.00923 0.00268 0.00034 0.00400 36 4 H 1S -0.08419 -0.01285 0.00756 -0.03091 -0.03091 37 2S -0.08311 -0.35542 0.34951 -0.30176 -0.30176 38 3PX -0.00159 0.00923 0.00268 0.00400 0.00400 39 3PY -0.00108 0.00157 0.00339 -0.00072 0.00446 40 3PZ 0.00271 0.00157 0.00339 0.00446 -0.00072 41 5 H 1S 0.08630 -0.01285 0.00756 -0.03091 0.04569 42 2S 0.06960 -0.35542 0.34951 -0.30176 0.66438 43 3PX -0.00305 0.00157 0.00339 -0.00072 0.00389 44 3PY -0.00215 0.00923 0.00268 0.00400 0.00034 45 3PZ -0.00305 0.00157 0.00339 0.00446 0.00389 46 6 C 1S 0.00968 -0.03760 0.07780 0.03510 -0.03510 47 2S -0.02295 0.06598 -0.10851 -0.06645 0.06645 48 2PX -0.02218 -0.10159 -0.07262 -0.01291 0.01291 49 2PY -0.22374 -0.10159 -0.07262 -0.01291 0.22631 50 2PZ 0.02218 0.10159 0.07262 0.22631 -0.01291 51 3S -0.03606 0.52359 -1.10004 -0.33804 0.33804 52 3PX -0.00126 -0.27881 -0.20166 0.00022 -0.00022 53 3PY -0.09437 -0.27881 -0.20166 0.00022 0.56409 54 3PZ 0.00126 0.27881 0.20166 0.56409 0.00022 55 4XX -0.00132 -0.00531 0.00502 0.00601 -0.00601 56 4YY 0.00371 -0.00531 0.00502 0.00601 0.00301 57 4ZZ -0.00132 -0.00531 0.00502 -0.00301 -0.00601 58 4XY -0.00071 0.00797 0.00876 0.01308 0.00096 59 4XZ 0.01750 -0.00797 -0.00876 0.00096 0.01308 60 4YZ 0.00071 -0.00797 -0.00876 0.00096 -0.00096 61 7 H 1S -0.08630 -0.01285 0.00756 -0.03091 -0.04569 62 2S -0.06960 -0.35542 0.34951 -0.30176 -0.66438 63 3PX -0.00305 -0.00157 -0.00339 0.00072 0.00389 64 3PY -0.00215 -0.00923 -0.00268 -0.00400 0.00034 65 3PZ 0.00305 0.00157 0.00339 0.00446 -0.00389 66 8 H 1S 0.08419 -0.01285 0.00756 0.04569 0.03091 67 2S 0.08311 -0.35542 0.34951 0.66438 0.30176 68 3PX 0.00271 -0.00157 -0.00339 -0.00389 -0.00072 69 3PY -0.00108 -0.00157 -0.00339 -0.00389 0.00446 70 3PZ 0.00159 0.00923 0.00268 0.00034 -0.00400 71 9 H 1S 0.08419 -0.01285 0.00756 -0.03091 0.03091 72 2S 0.08311 -0.35542 0.34951 -0.30176 0.30176 73 3PX -0.00159 -0.00923 -0.00268 -0.00400 0.00400 74 3PY -0.00108 -0.00157 -0.00339 0.00072 0.00446 75 3PZ -0.00271 0.00157 0.00339 0.00446 0.00072 76 10 C 1S -0.00968 -0.03760 0.07780 -0.03510 0.03510 77 2S 0.02295 0.06598 -0.10851 0.06645 -0.06645 78 2PX 0.02218 -0.10159 -0.07262 0.01291 -0.01291 79 2PY -0.22374 0.10159 0.07262 -0.01291 0.22631 80 2PZ 0.02218 -0.10159 -0.07262 0.22631 -0.01291 81 3S 0.03606 0.52359 -1.10004 0.33804 -0.33804 82 3PX 0.00126 -0.27881 -0.20166 -0.00022 0.00022 83 3PY -0.09437 0.27881 0.20166 0.00022 0.56409 84 3PZ 0.00126 -0.27881 -0.20166 0.56409 0.00022 85 4XX 0.00132 -0.00531 0.00502 -0.00601 0.00601 86 4YY -0.00371 -0.00531 0.00502 -0.00601 -0.00301 87 4ZZ 0.00132 -0.00531 0.00502 0.00301 0.00601 88 4XY -0.00071 -0.00797 -0.00876 0.01308 0.00096 89 4XZ 0.01750 0.00797 0.00876 0.00096 0.01308 90 4YZ -0.00071 -0.00797 -0.00876 -0.00096 0.00096 91 11 H 1S -0.08419 -0.01285 0.00756 0.03091 -0.03091 92 2S -0.08311 -0.35542 0.34951 0.30176 -0.30176 93 3PX 0.00159 -0.00923 -0.00268 0.00400 -0.00400 94 3PY -0.00108 0.00157 0.00339 0.00072 0.00446 95 3PZ -0.00271 -0.00157 -0.00339 0.00446 0.00072 96 12 H 1S 0.08630 -0.01285 0.00756 0.03091 0.04569 97 2S 0.06960 -0.35542 0.34951 0.30176 0.66438 98 3PX 0.00305 -0.00157 -0.00339 -0.00072 -0.00389 99 3PY -0.00215 0.00923 0.00268 -0.00400 0.00034 100 3PZ 0.00305 -0.00157 -0.00339 0.00446 -0.00389 101 13 H 1S -0.08419 -0.01285 0.00756 -0.04569 -0.03091 102 2S -0.08311 -0.35542 0.34951 -0.66438 -0.30176 103 3PX -0.00271 -0.00157 -0.00339 0.00389 0.00072 104 3PY -0.00108 0.00157 0.00339 -0.00389 0.00446 105 3PZ 0.00159 -0.00923 -0.00268 0.00034 -0.00400 106 14 C 1S 0.00968 -0.03760 0.07780 -0.03510 -0.03510 107 2S -0.02295 0.06598 -0.10851 0.06645 0.06645 108 2PX 0.02218 0.10159 0.07262 -0.01291 -0.01291 109 2PY -0.22374 -0.10159 -0.07262 0.01291 0.22631 110 2PZ -0.02218 -0.10159 -0.07262 0.22631 0.01291 111 3S -0.03606 0.52359 -1.10004 0.33804 0.33804 112 3PX 0.00126 0.27881 0.20166 0.00022 0.00022 113 3PY -0.09437 -0.27881 -0.20166 -0.00022 0.56409 114 3PZ -0.00126 -0.27881 -0.20166 0.56409 -0.00022 115 4XX -0.00132 -0.00531 0.00502 -0.00601 -0.00601 116 4YY 0.00371 -0.00531 0.00502 -0.00601 0.00301 117 4ZZ -0.00132 -0.00531 0.00502 0.00301 -0.00601 118 4XY 0.00071 -0.00797 -0.00876 0.01308 -0.00096 119 4XZ 0.01750 -0.00797 -0.00876 -0.00096 0.01308 120 4YZ -0.00071 0.00797 0.00876 0.00096 0.00096 121 15 H 1S 0.08419 -0.01285 0.00756 -0.04569 0.03091 122 2S 0.08311 -0.35542 0.34951 -0.66438 0.30176 123 3PX -0.00271 0.00157 0.00339 -0.00389 0.00072 124 3PY -0.00108 -0.00157 -0.00339 0.00389 0.00446 125 3PZ -0.00159 -0.00923 -0.00268 0.00034 0.00400 126 16 H 1S 0.08419 -0.01285 0.00756 0.03091 0.03091 127 2S 0.08311 -0.35542 0.34951 0.30176 0.30176 128 3PX 0.00159 0.00923 0.00268 -0.00400 -0.00400 129 3PY -0.00108 -0.00157 -0.00339 -0.00072 0.00446 130 3PZ 0.00271 -0.00157 -0.00339 0.00446 -0.00072 131 17 H 1S -0.08630 -0.01285 0.00756 0.03091 -0.04569 132 2S -0.06960 -0.35542 0.34951 0.30176 -0.66438 133 3PX 0.00305 0.00157 0.00339 0.00072 -0.00389 134 3PY -0.00215 -0.00923 -0.00268 0.00400 0.00034 135 3PZ -0.00305 -0.00157 -0.00339 0.00446 0.00389 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- -0.06664 -0.02632 -0.02632 -0.02632 -0.01167 1 1 N 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 0.22540 0.00000 -0.30979 0.00000 0.00000 4 2PY 0.00000 -0.30979 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.30979 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.39829 0.00000 -0.90121 0.00000 0.00000 8 3PY 0.00000 -0.90121 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.90121 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01177 11 4YY 0.00000 0.00000 0.00000 0.00000 0.04417 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03240 13 4XY 0.00000 0.00000 0.00000 0.01643 0.00000 14 4XZ 0.00000 0.01643 0.00000 0.00000 0.00000 15 4YZ -0.03170 0.00000 0.01643 0.00000 0.00000 16 2 C 1S 0.03510 -0.07445 -0.07445 -0.07445 0.00000 17 2S -0.06645 0.10056 0.10056 0.10056 0.00000 18 2PX 0.22631 -0.06442 0.08288 -0.06442 -0.03543 19 2PY 0.01291 0.08288 -0.06442 -0.06442 0.13293 20 2PZ 0.01291 -0.06442 -0.06442 0.08288 -0.09750 21 3S -0.33804 1.24219 1.24219 1.24219 0.00000 22 3PX 0.56409 -0.24047 0.14788 -0.24047 -0.13074 23 3PY -0.00022 0.14788 -0.24047 -0.24047 0.49051 24 3PZ -0.00022 -0.24047 -0.24047 0.14788 -0.35977 25 4XX -0.00301 -0.01085 0.00693 -0.01085 0.00166 26 4YY 0.00601 0.00693 -0.01085 -0.01085 -0.00623 27 4ZZ 0.00601 -0.01085 -0.01085 0.00693 0.00457 28 4XY -0.00096 -0.00218 -0.00218 -0.00689 -0.01755 29 4XZ -0.00096 -0.00689 -0.00218 -0.00218 0.02393 30 4YZ 0.01308 -0.00218 -0.00689 -0.00218 -0.00638 31 3 H 1S -0.03091 0.00103 0.00103 -0.03720 -0.08272 32 2S -0.30176 -0.60455 -0.60455 -0.11400 -0.60331 33 3PX 0.00446 -0.00399 0.00046 -0.00434 -0.00651 34 3PY -0.00072 0.00046 -0.00399 -0.00434 -0.00019 35 3PZ 0.00400 0.00336 0.00336 -0.00701 -0.00133 36 4 H 1S 0.04569 0.00103 -0.03720 0.00103 -0.03006 37 2S 0.66438 -0.60455 -0.11400 -0.60455 -0.21925 38 3PX 0.00034 0.00336 -0.00701 0.00336 -0.00048 39 3PY 0.00389 0.00046 -0.00434 -0.00399 0.00311 40 3PZ 0.00389 -0.00399 -0.00434 0.00046 -0.00555 41 5 H 1S -0.03091 -0.03720 0.00103 0.00103 0.11279 42 2S -0.30176 -0.11400 -0.60455 -0.60455 0.82256 43 3PX 0.00446 -0.00434 0.00046 -0.00399 0.00573 44 3PY 0.00400 -0.00701 0.00336 0.00336 0.00181 45 3PZ -0.00072 -0.00434 -0.00399 0.00046 0.00340 46 6 C 1S -0.03510 0.07445 0.07445 -0.07445 0.00000 47 2S 0.06645 -0.10056 -0.10056 0.10056 0.00000 48 2PX 0.22631 -0.06442 0.08288 0.06442 0.03543 49 2PY 0.01291 0.08288 -0.06442 0.06442 -0.13293 50 2PZ -0.01291 0.06442 0.06442 0.08288 -0.09750 51 3S 0.33804 -1.24219 -1.24219 1.24219 0.00000 52 3PX 0.56409 -0.24047 0.14788 0.24047 0.13074 53 3PY -0.00022 0.14788 -0.24047 0.24047 -0.49051 54 3PZ 0.00022 0.24047 0.24047 0.14788 -0.35977 55 4XX 0.00301 0.01085 -0.00693 -0.01085 0.00166 56 4YY -0.00601 -0.00693 0.01085 -0.01085 -0.00623 57 4ZZ -0.00601 0.01085 0.01085 0.00693 0.00457 58 4XY 0.00096 0.00218 0.00218 -0.00689 -0.01755 59 4XZ -0.00096 -0.00689 -0.00218 0.00218 -0.02393 60 4YZ 0.01308 -0.00218 -0.00689 0.00218 0.00638 61 7 H 1S 0.03091 0.03720 -0.00103 0.00103 0.11279 62 2S 0.30176 0.11400 0.60455 -0.60455 0.82256 63 3PX 0.00446 -0.00434 0.00046 0.00399 -0.00573 64 3PY 0.00400 -0.00701 0.00336 -0.00336 -0.00181 65 3PZ 0.00072 0.00434 0.00399 0.00046 0.00340 66 8 H 1S 0.03091 -0.00103 -0.00103 -0.03720 -0.08272 67 2S 0.30176 0.60455 0.60455 -0.11400 -0.60331 68 3PX 0.00446 -0.00399 0.00046 0.00434 0.00651 69 3PY -0.00072 0.00046 -0.00399 0.00434 0.00019 70 3PZ -0.00400 -0.00336 -0.00336 -0.00701 -0.00133 71 9 H 1S -0.04569 -0.00103 0.03720 0.00103 -0.03006 72 2S -0.66438 0.60455 0.11400 -0.60455 -0.21925 73 3PX 0.00034 0.00336 -0.00701 -0.00336 0.00048 74 3PY 0.00389 0.00046 -0.00434 0.00399 -0.00311 75 3PZ -0.00389 0.00399 0.00434 0.00046 -0.00555 76 10 C 1S -0.03510 -0.07445 0.07445 0.07445 0.00000 77 2S 0.06645 0.10056 -0.10056 -0.10056 0.00000 78 2PX 0.22631 0.06442 0.08288 -0.06442 0.03543 79 2PY -0.01291 0.08288 0.06442 0.06442 0.13293 80 2PZ 0.01291 0.06442 -0.06442 0.08288 0.09750 81 3S 0.33804 1.24219 -1.24219 -1.24219 0.00000 82 3PX 0.56409 0.24047 0.14788 -0.24047 0.13074 83 3PY 0.00022 0.14788 0.24047 0.24047 0.49051 84 3PZ -0.00022 0.24047 -0.24047 0.14788 0.35977 85 4XX 0.00301 -0.01085 -0.00693 0.01085 0.00166 86 4YY -0.00601 0.00693 0.01085 0.01085 -0.00623 87 4ZZ -0.00601 -0.01085 0.01085 -0.00693 0.00457 88 4XY -0.00096 0.00218 -0.00218 -0.00689 0.01755 89 4XZ 0.00096 -0.00689 0.00218 0.00218 0.02393 90 4YZ 0.01308 0.00218 -0.00689 -0.00218 0.00638 91 11 H 1S -0.04569 0.00103 0.03720 -0.00103 -0.03006 92 2S -0.66438 -0.60455 0.11400 0.60455 -0.21925 93 3PX 0.00034 -0.00336 -0.00701 0.00336 0.00048 94 3PY -0.00389 0.00046 0.00434 0.00399 0.00311 95 3PZ 0.00389 0.00399 -0.00434 0.00046 0.00555 96 12 H 1S 0.03091 -0.03720 -0.00103 -0.00103 0.11279 97 2S 0.30176 -0.11400 0.60455 0.60455 0.82256 98 3PX 0.00446 0.00434 0.00046 -0.00399 -0.00573 99 3PY -0.00400 -0.00701 -0.00336 -0.00336 0.00181 100 3PZ -0.00072 0.00434 -0.00399 0.00046 -0.00340 101 13 H 1S 0.03091 0.00103 -0.00103 0.03720 -0.08272 102 2S 0.30176 -0.60455 0.60455 0.11400 -0.60331 103 3PX 0.00446 0.00399 0.00046 -0.00434 0.00651 104 3PY 0.00072 0.00046 0.00399 0.00434 -0.00019 105 3PZ 0.00400 -0.00336 0.00336 -0.00701 0.00133 106 14 C 1S 0.03510 0.07445 -0.07445 0.07445 0.00000 107 2S -0.06645 -0.10056 0.10056 -0.10056 0.00000 108 2PX 0.22631 0.06442 0.08288 0.06442 -0.03543 109 2PY -0.01291 0.08288 0.06442 -0.06442 -0.13293 110 2PZ -0.01291 -0.06442 0.06442 0.08288 0.09750 111 3S -0.33804 -1.24219 1.24219 -1.24219 0.00000 112 3PX 0.56409 0.24047 0.14788 0.24047 -0.13074 113 3PY 0.00022 0.14788 0.24047 -0.24047 -0.49051 114 3PZ 0.00022 -0.24047 0.24047 0.14788 0.35977 115 4XX -0.00301 0.01085 0.00693 0.01085 0.00166 116 4YY 0.00601 -0.00693 -0.01085 0.01085 -0.00623 117 4ZZ 0.00601 0.01085 -0.01085 -0.00693 0.00457 118 4XY 0.00096 -0.00218 0.00218 -0.00689 0.01755 119 4XZ 0.00096 -0.00689 0.00218 -0.00218 -0.02393 120 4YZ 0.01308 0.00218 -0.00689 0.00218 -0.00638 121 15 H 1S -0.03091 -0.00103 0.00103 0.03720 -0.08272 122 2S -0.30176 0.60455 -0.60455 0.11400 -0.60331 123 3PX 0.00446 0.00399 0.00046 0.00434 -0.00651 124 3PY 0.00072 0.00046 0.00399 -0.00434 0.00019 125 3PZ -0.00400 0.00336 -0.00336 -0.00701 0.00133 126 16 H 1S 0.04569 -0.00103 -0.03720 -0.00103 -0.03006 127 2S 0.66438 0.60455 -0.11400 0.60455 -0.21925 128 3PX 0.00034 -0.00336 -0.00701 -0.00336 -0.00048 129 3PY -0.00389 0.00046 0.00434 -0.00399 -0.00311 130 3PZ -0.00389 -0.00399 0.00434 0.00046 0.00555 131 17 H 1S -0.03091 0.03720 0.00103 -0.00103 0.11279 132 2S -0.30176 0.11400 -0.60455 0.60455 0.82256 133 3PX 0.00446 0.00434 0.00046 0.00399 0.00573 134 3PY -0.00400 -0.00701 -0.00336 0.00336 -0.00181 135 3PZ 0.00072 -0.00434 0.00399 0.00046 -0.00340 31 32 33 34 35 (E)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- -0.01167 -0.00427 -0.00427 -0.00427 0.03884 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29609 0.00000 0.00000 4 2PY 0.00000 0.29609 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.29609 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.93308 0.00000 0.00000 8 3PY 0.00000 0.93308 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.93308 0.00000 10 4XX 0.04421 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01191 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.03230 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00864 0.00000 14 4XZ 0.00000 -0.00864 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00864 0.00000 0.00000 16 2 C 1S 0.00000 -0.02407 -0.02407 -0.02407 0.00000 17 2S 0.00000 0.05115 0.05115 0.05115 0.00000 18 2PX 0.13304 0.12756 0.08597 0.12756 0.17778 19 2PY -0.03584 0.08597 0.12756 0.12756 -0.17778 20 2PZ -0.09721 0.12756 0.12756 0.08597 0.00000 21 3S 0.00000 0.35016 0.35016 0.35016 0.00000 22 3PX 0.49091 0.51429 0.04012 0.51429 0.51874 23 3PY -0.13223 0.04012 0.51429 0.51429 -0.51874 24 3PZ -0.35868 0.51429 0.51429 0.04012 0.00000 25 4XX -0.00623 0.00015 -0.01427 0.00015 0.00110 26 4YY 0.00168 -0.01427 0.00015 0.00015 -0.00110 27 4ZZ 0.00456 0.00015 0.00015 -0.01427 0.00000 28 4XY -0.01750 0.01139 0.01139 -0.00141 0.00000 29 4XZ -0.00645 -0.00141 0.01139 0.01139 -0.00672 30 4YZ 0.02394 0.01139 -0.00141 0.01139 0.00672 31 3 H 1S -0.08247 -0.00581 -0.00581 -0.07197 0.00000 32 2S -0.60149 -0.21371 -0.21371 -0.77684 0.00000 33 3PX -0.00017 0.00534 -0.00505 0.00157 0.00636 34 3PY -0.00651 -0.00505 0.00534 0.00157 -0.00636 35 3PZ -0.00132 0.00614 0.00614 0.00779 0.00000 36 4 H 1S 0.11288 -0.00581 -0.07197 -0.00581 0.05279 37 2S 0.82323 -0.21371 -0.77684 -0.21371 0.83727 38 3PX 0.00181 0.00614 0.00779 0.00614 -0.00086 39 3PY 0.00572 -0.00505 0.00157 0.00534 0.00261 40 3PZ 0.00342 0.00534 0.00157 -0.00505 0.00400 41 5 H 1S -0.03040 -0.07197 -0.00581 -0.00581 -0.05279 42 2S -0.22174 -0.77684 -0.21371 -0.21371 -0.83727 43 3PX 0.00309 0.00157 -0.00505 0.00534 -0.00261 44 3PY -0.00049 0.00779 0.00614 0.00614 0.00086 45 3PZ -0.00556 0.00157 0.00534 -0.00505 -0.00400 46 6 C 1S 0.00000 0.02407 0.02407 -0.02407 0.00000 47 2S 0.00000 -0.05115 -0.05115 0.05115 0.00000 48 2PX -0.13304 0.12756 0.08597 -0.12756 -0.17778 49 2PY 0.03584 0.08597 0.12756 -0.12756 0.17778 50 2PZ -0.09721 -0.12756 -0.12756 0.08597 0.00000 51 3S 0.00000 -0.35016 -0.35016 0.35016 0.00000 52 3PX -0.49091 0.51429 0.04012 -0.51429 -0.51874 53 3PY 0.13223 0.04012 0.51429 -0.51429 0.51874 54 3PZ -0.35868 -0.51429 -0.51429 0.04012 0.00000 55 4XX -0.00623 -0.00015 0.01427 0.00015 0.00110 56 4YY 0.00168 0.01427 -0.00015 0.00015 -0.00110 57 4ZZ 0.00456 -0.00015 -0.00015 -0.01427 0.00000 58 4XY -0.01750 -0.01139 -0.01139 -0.00141 0.00000 59 4XZ 0.00645 -0.00141 0.01139 -0.01139 0.00672 60 4YZ -0.02394 0.01139 -0.00141 -0.01139 -0.00672 61 7 H 1S -0.03040 0.07197 0.00581 -0.00581 -0.05279 62 2S -0.22174 0.77684 0.21371 -0.21371 -0.83727 63 3PX -0.00309 0.00157 -0.00505 -0.00534 0.00261 64 3PY 0.00049 0.00779 0.00614 -0.00614 -0.00086 65 3PZ -0.00556 -0.00157 -0.00534 -0.00505 -0.00400 66 8 H 1S -0.08247 0.00581 0.00581 -0.07197 0.00000 67 2S -0.60149 0.21371 0.21371 -0.77684 0.00000 68 3PX 0.00017 0.00534 -0.00505 -0.00157 -0.00636 69 3PY 0.00651 -0.00505 0.00534 -0.00157 0.00636 70 3PZ -0.00132 -0.00614 -0.00614 0.00779 0.00000 71 9 H 1S 0.11288 0.00581 0.07197 -0.00581 0.05279 72 2S 0.82323 0.21371 0.77684 -0.21371 0.83727 73 3PX -0.00181 0.00614 0.00779 -0.00614 0.00086 74 3PY -0.00572 -0.00505 0.00157 -0.00534 -0.00261 75 3PZ 0.00342 -0.00534 -0.00157 -0.00505 0.00400 76 10 C 1S 0.00000 -0.02407 0.02407 0.02407 0.00000 77 2S 0.00000 0.05115 -0.05115 -0.05115 0.00000 78 2PX -0.13304 -0.12756 0.08597 0.12756 0.17778 79 2PY -0.03584 0.08597 -0.12756 -0.12756 0.17778 80 2PZ 0.09721 -0.12756 0.12756 0.08597 0.00000 81 3S 0.00000 0.35016 -0.35016 -0.35016 0.00000 82 3PX -0.49091 -0.51429 0.04012 0.51429 0.51874 83 3PY -0.13223 0.04012 -0.51429 -0.51429 0.51874 84 3PZ 0.35868 -0.51429 0.51429 0.04012 0.00000 85 4XX -0.00623 0.00015 0.01427 -0.00015 -0.00110 86 4YY 0.00168 -0.01427 -0.00015 -0.00015 0.00110 87 4ZZ 0.00456 0.00015 -0.00015 0.01427 0.00000 88 4XY 0.01750 -0.01139 0.01139 -0.00141 0.00000 89 4XZ -0.00645 -0.00141 -0.01139 -0.01139 0.00672 90 4YZ -0.02394 -0.01139 -0.00141 0.01139 0.00672 91 11 H 1S 0.11288 -0.00581 0.07197 0.00581 -0.05279 92 2S 0.82323 -0.21371 0.77684 0.21371 -0.83727 93 3PX -0.00181 -0.00614 0.00779 0.00614 -0.00086 94 3PY 0.00572 -0.00505 -0.00157 -0.00534 -0.00261 95 3PZ -0.00342 -0.00534 0.00157 -0.00505 0.00400 96 12 H 1S -0.03040 -0.07197 0.00581 0.00581 0.05279 97 2S -0.22174 -0.77684 0.21371 0.21371 0.83727 98 3PX -0.00309 -0.00157 -0.00505 0.00534 -0.00261 99 3PY -0.00049 0.00779 -0.00614 -0.00614 -0.00086 100 3PZ 0.00556 -0.00157 0.00534 -0.00505 -0.00400 101 13 H 1S -0.08247 -0.00581 0.00581 0.07197 0.00000 102 2S -0.60149 -0.21371 0.21371 0.77684 0.00000 103 3PX 0.00017 -0.00534 -0.00505 0.00157 0.00636 104 3PY -0.00651 -0.00505 -0.00534 -0.00157 0.00636 105 3PZ 0.00132 -0.00614 0.00614 0.00779 0.00000 106 14 C 1S 0.00000 0.02407 -0.02407 0.02407 0.00000 107 2S 0.00000 -0.05115 0.05115 -0.05115 0.00000 108 2PX 0.13304 -0.12756 0.08597 -0.12756 -0.17778 109 2PY 0.03584 0.08597 -0.12756 0.12756 -0.17778 110 2PZ 0.09721 0.12756 -0.12756 0.08597 0.00000 111 3S 0.00000 -0.35016 0.35016 -0.35016 0.00000 112 3PX 0.49091 -0.51429 0.04012 -0.51429 -0.51874 113 3PY 0.13223 0.04012 -0.51429 0.51429 -0.51874 114 3PZ 0.35868 0.51429 -0.51429 0.04012 0.00000 115 4XX -0.00623 -0.00015 -0.01427 -0.00015 -0.00110 116 4YY 0.00168 0.01427 0.00015 -0.00015 0.00110 117 4ZZ 0.00456 -0.00015 0.00015 0.01427 0.00000 118 4XY 0.01750 0.01139 -0.01139 -0.00141 0.00000 119 4XZ 0.00645 -0.00141 -0.01139 0.01139 -0.00672 120 4YZ 0.02394 -0.01139 -0.00141 -0.01139 -0.00672 121 15 H 1S -0.08247 0.00581 -0.00581 0.07197 0.00000 122 2S -0.60149 0.21371 -0.21371 0.77684 0.00000 123 3PX -0.00017 -0.00534 -0.00505 -0.00157 -0.00636 124 3PY 0.00651 -0.00505 -0.00534 0.00157 -0.00636 125 3PZ 0.00132 0.00614 -0.00614 0.00779 0.00000 126 16 H 1S 0.11288 0.00581 -0.07197 0.00581 -0.05279 127 2S 0.82323 0.21371 -0.77684 0.21371 -0.83727 128 3PX 0.00181 -0.00614 0.00779 -0.00614 0.00086 129 3PY -0.00572 -0.00505 -0.00157 0.00534 0.00261 130 3PZ -0.00342 0.00534 -0.00157 -0.00505 0.00400 131 17 H 1S -0.03040 0.07197 -0.00581 0.00581 0.05279 132 2S -0.22174 0.77684 -0.21371 0.21371 0.83727 133 3PX 0.00309 -0.00157 -0.00505 -0.00534 0.00261 134 3PY 0.00049 0.00779 -0.00614 0.00614 0.00086 135 3PZ 0.00556 0.00157 -0.00534 -0.00505 -0.00400 36 37 38 39 40 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03884 0.03884 0.29162 0.29162 0.29162 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17093 4 2PY 0.00000 0.00000 -0.17093 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.17093 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.83709 8 3PY 0.00000 0.00000 0.83709 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.83709 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.12500 0.00000 14 4XZ 0.00000 0.00000 0.12500 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.12500 16 2 C 1S 0.00000 0.00000 0.00227 0.00227 0.00227 17 2S 0.00000 0.00000 0.15450 0.15450 0.15450 18 2PX -0.17778 0.00000 -0.28448 -0.28448 -0.04932 19 2PY 0.00000 -0.17778 -0.04932 -0.28448 -0.28448 20 2PZ 0.17778 0.17778 -0.28448 -0.04932 -0.28448 21 3S 0.00000 0.00000 -0.60068 -0.60068 -0.60068 22 3PX -0.51874 0.00000 0.51473 0.51473 0.11460 23 3PY 0.00000 -0.51874 0.11460 0.51473 0.51473 24 3PZ 0.51874 0.51874 0.51473 0.11460 0.51473 25 4XX -0.00110 0.00000 -0.00666 -0.00666 0.02939 26 4YY 0.00000 -0.00110 0.02939 -0.00666 -0.00666 27 4ZZ 0.00110 0.00110 -0.00666 0.02939 -0.00666 28 4XY 0.00672 0.00672 0.01826 -0.04253 0.01826 29 4XZ 0.00000 -0.00672 -0.04253 0.01826 0.01826 30 4YZ -0.00672 0.00000 0.01826 0.01826 -0.04253 31 3 H 1S 0.05279 0.05279 0.06770 -0.20770 0.06770 32 2S 0.83727 0.83727 0.05420 0.08716 0.05420 33 3PX 0.00261 0.00400 0.00787 -0.00070 -0.00411 34 3PY 0.00400 0.00261 -0.00411 -0.00070 0.00787 35 3PZ -0.00086 -0.00086 0.00135 -0.01602 0.00135 36 4 H 1S -0.05279 0.00000 0.06770 0.06770 -0.20770 37 2S -0.83727 0.00000 0.05420 0.05420 0.08716 38 3PX 0.00086 0.00000 0.00135 0.00135 -0.01602 39 3PY -0.00400 -0.00636 -0.00411 0.00787 -0.00070 40 3PZ -0.00261 0.00636 0.00787 -0.00411 -0.00070 41 5 H 1S 0.00000 -0.05279 -0.20770 0.06770 0.06770 42 2S 0.00000 -0.83727 0.08716 0.05420 0.05420 43 3PX -0.00636 -0.00400 -0.00070 0.00787 -0.00411 44 3PY 0.00000 0.00086 -0.01602 0.00135 0.00135 45 3PZ 0.00636 -0.00261 -0.00070 -0.00411 0.00787 46 6 C 1S 0.00000 0.00000 -0.00227 0.00227 -0.00227 47 2S 0.00000 0.00000 -0.15450 0.15450 -0.15450 48 2PX -0.17778 0.00000 -0.28448 0.28448 -0.04932 49 2PY 0.00000 -0.17778 -0.04932 0.28448 -0.28448 50 2PZ -0.17778 -0.17778 0.28448 -0.04932 0.28448 51 3S 0.00000 0.00000 0.60068 -0.60068 0.60068 52 3PX -0.51874 0.00000 0.51473 -0.51473 0.11460 53 3PY 0.00000 -0.51874 0.11460 -0.51473 0.51473 54 3PZ -0.51874 -0.51874 -0.51473 0.11460 -0.51473 55 4XX 0.00110 0.00000 0.00666 -0.00666 -0.02939 56 4YY 0.00000 0.00110 -0.02939 -0.00666 0.00666 57 4ZZ -0.00110 -0.00110 0.00666 0.02939 0.00666 58 4XY -0.00672 -0.00672 -0.01826 -0.04253 -0.01826 59 4XZ 0.00000 -0.00672 -0.04253 -0.01826 0.01826 60 4YZ -0.00672 0.00000 0.01826 -0.01826 -0.04253 61 7 H 1S 0.00000 0.05279 0.20770 0.06770 -0.06770 62 2S 0.00000 0.83727 -0.08716 0.05420 -0.05420 63 3PX -0.00636 -0.00400 -0.00070 -0.00787 -0.00411 64 3PY 0.00000 0.00086 -0.01602 -0.00135 0.00135 65 3PZ -0.00636 0.00261 0.00070 -0.00411 -0.00787 66 8 H 1S -0.05279 -0.05279 -0.06770 -0.20770 -0.06770 67 2S -0.83727 -0.83727 -0.05420 0.08716 -0.05420 68 3PX 0.00261 0.00400 0.00787 0.00070 -0.00411 69 3PY 0.00400 0.00261 -0.00411 0.00070 0.00787 70 3PZ 0.00086 0.00086 -0.00135 -0.01602 -0.00135 71 9 H 1S 0.05279 0.00000 -0.06770 0.06770 0.20770 72 2S 0.83727 0.00000 -0.05420 0.05420 -0.08716 73 3PX 0.00086 0.00000 0.00135 -0.00135 -0.01602 74 3PY -0.00400 -0.00636 -0.00411 -0.00787 -0.00070 75 3PZ 0.00261 -0.00636 -0.00787 -0.00411 0.00070 76 10 C 1S 0.00000 0.00000 0.00227 -0.00227 -0.00227 77 2S 0.00000 0.00000 0.15450 -0.15450 -0.15450 78 2PX 0.17778 0.00000 0.28448 -0.28448 -0.04932 79 2PY 0.00000 0.17778 -0.04932 0.28448 0.28448 80 2PZ -0.17778 0.17778 0.28448 -0.04932 -0.28448 81 3S 0.00000 0.00000 -0.60068 0.60068 0.60068 82 3PX 0.51874 0.00000 -0.51473 0.51473 0.11460 83 3PY 0.00000 0.51874 0.11460 -0.51473 -0.51473 84 3PZ -0.51874 0.51874 -0.51473 0.11460 0.51473 85 4XX -0.00110 0.00000 -0.00666 0.00666 -0.02939 86 4YY 0.00000 0.00110 0.02939 0.00666 0.00666 87 4ZZ 0.00110 -0.00110 -0.00666 -0.02939 0.00666 88 4XY -0.00672 0.00672 -0.01826 -0.04253 0.01826 89 4XZ 0.00000 0.00672 -0.04253 -0.01826 -0.01826 90 4YZ 0.00672 0.00000 -0.01826 0.01826 -0.04253 91 11 H 1S -0.05279 0.00000 0.06770 -0.06770 0.20770 92 2S -0.83727 0.00000 0.05420 -0.05420 -0.08716 93 3PX -0.00086 0.00000 -0.00135 0.00135 -0.01602 94 3PY -0.00400 0.00636 -0.00411 -0.00787 0.00070 95 3PZ 0.00261 0.00636 -0.00787 -0.00411 -0.00070 96 12 H 1S 0.00000 0.05279 -0.20770 -0.06770 -0.06770 97 2S 0.00000 0.83727 0.08716 -0.05420 -0.05420 98 3PX 0.00636 -0.00400 0.00070 0.00787 -0.00411 99 3PY 0.00000 -0.00086 -0.01602 -0.00135 -0.00135 100 3PZ -0.00636 -0.00261 0.00070 -0.00411 0.00787 101 13 H 1S 0.05279 -0.05279 0.06770 0.20770 -0.06770 102 2S 0.83727 -0.83727 0.05420 -0.08716 -0.05420 103 3PX -0.00261 0.00400 -0.00787 -0.00070 -0.00411 104 3PY 0.00400 -0.00261 -0.00411 0.00070 -0.00787 105 3PZ 0.00086 -0.00086 -0.00135 -0.01602 0.00135 106 14 C 1S 0.00000 0.00000 -0.00227 -0.00227 0.00227 107 2S 0.00000 0.00000 -0.15450 -0.15450 0.15450 108 2PX 0.17778 0.00000 0.28448 0.28448 -0.04932 109 2PY 0.00000 0.17778 -0.04932 -0.28448 0.28448 110 2PZ 0.17778 -0.17778 -0.28448 -0.04932 0.28448 111 3S 0.00000 0.00000 0.60068 0.60068 -0.60068 112 3PX 0.51874 0.00000 -0.51473 -0.51473 0.11460 113 3PY 0.00000 0.51874 0.11460 0.51473 -0.51473 114 3PZ 0.51874 -0.51874 0.51473 0.11460 -0.51473 115 4XX 0.00110 0.00000 0.00666 0.00666 0.02939 116 4YY 0.00000 -0.00110 -0.02939 0.00666 -0.00666 117 4ZZ -0.00110 0.00110 0.00666 -0.02939 -0.00666 118 4XY 0.00672 -0.00672 0.01826 -0.04253 -0.01826 119 4XZ 0.00000 0.00672 -0.04253 0.01826 -0.01826 120 4YZ 0.00672 0.00000 -0.01826 -0.01826 -0.04253 121 15 H 1S -0.05279 0.05279 -0.06770 0.20770 0.06770 122 2S -0.83727 0.83727 -0.05420 -0.08716 0.05420 123 3PX -0.00261 0.00400 -0.00787 0.00070 -0.00411 124 3PY 0.00400 -0.00261 -0.00411 -0.00070 -0.00787 125 3PZ -0.00086 0.00086 0.00135 -0.01602 -0.00135 126 16 H 1S 0.05279 0.00000 -0.06770 -0.06770 -0.20770 127 2S 0.83727 0.00000 -0.05420 -0.05420 0.08716 128 3PX -0.00086 0.00000 -0.00135 -0.00135 -0.01602 129 3PY -0.00400 0.00636 -0.00411 0.00787 0.00070 130 3PZ -0.00261 -0.00636 0.00787 -0.00411 0.00070 131 17 H 1S 0.00000 -0.05279 0.20770 -0.06770 0.06770 132 2S 0.00000 -0.83727 -0.08716 -0.05420 0.05420 133 3PX 0.00636 -0.00400 0.00070 -0.00787 -0.00411 134 3PY 0.00000 -0.00086 -0.01602 0.00135 -0.00135 135 3PZ 0.00636 0.00261 -0.00070 -0.00411 -0.00787 41 42 43 44 45 (E)--V (E)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.29678 0.29678 0.37130 0.44841 0.44841 1 1 N 1S 0.00000 0.00000 0.03679 0.00000 0.00000 2 2S 0.00000 0.00000 -0.56939 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03127 5 2PZ 0.00000 0.00000 0.00000 -0.03127 0.00000 6 3S 0.00000 0.00000 2.11938 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.51210 9 3PZ 0.00000 0.00000 0.00000 -0.51210 0.00000 10 4XX -0.00116 0.00268 -0.04313 0.00000 0.00000 11 4YY -0.00175 -0.00235 -0.04313 0.00000 0.00000 12 4ZZ 0.00290 -0.00034 -0.04313 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.09443 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.09443 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.02625 -0.01494 -0.01494 17 2S 0.00000 0.00000 0.15345 0.02059 0.02059 18 2PX 0.12119 -0.28079 -0.28643 0.00838 0.00838 19 2PY 0.18257 0.24535 -0.28643 0.00838 -0.39663 20 2PZ -0.30376 0.03544 -0.28643 -0.39663 0.00838 21 3S 0.00000 0.00000 -0.27186 0.43419 0.43419 22 3PX -0.16737 0.38777 0.42119 -0.02927 -0.02927 23 3PY -0.25214 -0.33883 0.42119 -0.02927 1.09849 24 3PZ 0.41950 -0.04894 0.42119 1.09849 -0.02927 25 4XX -0.00649 0.01504 -0.00837 -0.01663 -0.01663 26 4YY -0.00978 -0.01314 -0.00837 -0.01663 0.03264 27 4ZZ 0.01627 -0.00190 -0.00837 0.03264 -0.01663 28 4XY 0.04305 -0.00502 -0.01163 0.02624 0.01887 29 4XZ -0.02588 -0.03477 -0.01163 0.01887 0.02624 30 4YZ -0.01718 0.03980 -0.01163 0.01887 0.01887 31 3 H 1S 0.22545 -0.02630 -0.06146 -0.07885 -0.19979 32 2S -0.08731 0.01019 0.01069 0.22783 -0.40191 33 3PX -0.00906 0.01667 -0.00017 -0.01991 -0.00275 34 3PY -0.01265 -0.01414 -0.00017 -0.01991 0.01763 35 3PZ 0.00684 -0.00080 -0.00193 0.01584 0.00213 36 4 H 1S -0.08995 0.20840 -0.06146 -0.19979 -0.19979 37 2S 0.03483 -0.08071 0.01069 -0.40191 -0.40191 38 3PX -0.00273 0.00632 -0.00193 0.00213 0.00213 39 3PY -0.00991 -0.01618 -0.00017 -0.00275 0.01763 40 3PZ 0.01857 -0.00389 -0.00017 0.01763 -0.00275 41 5 H 1S -0.13551 -0.18210 -0.06146 -0.19979 -0.07885 42 2S 0.05248 0.07052 0.01069 -0.40191 0.22783 43 3PX -0.00592 0.01802 -0.00017 -0.00275 -0.01991 44 3PY -0.00411 -0.00552 -0.00193 0.00213 0.01584 45 3PZ 0.01896 -0.00049 -0.00017 0.01763 -0.01991 46 6 C 1S 0.00000 0.00000 -0.02625 -0.01494 0.01494 47 2S 0.00000 0.00000 0.15345 0.02059 -0.02059 48 2PX -0.12119 0.28079 0.28643 -0.00838 0.00838 49 2PY -0.18257 -0.24535 0.28643 -0.00838 -0.39663 50 2PZ -0.30376 0.03544 -0.28643 -0.39663 -0.00838 51 3S 0.00000 0.00000 -0.27186 0.43419 -0.43419 52 3PX 0.16737 -0.38777 -0.42119 0.02927 -0.02927 53 3PY 0.25214 0.33883 -0.42119 0.02927 1.09849 54 3PZ 0.41950 -0.04894 0.42119 1.09849 0.02927 55 4XX -0.00649 0.01504 -0.00837 -0.01663 0.01663 56 4YY -0.00978 -0.01314 -0.00837 -0.01663 -0.03264 57 4ZZ 0.01627 -0.00190 -0.00837 0.03264 0.01663 58 4XY 0.04305 -0.00502 -0.01163 0.02624 -0.01887 59 4XZ 0.02588 0.03477 0.01163 -0.01887 0.02624 60 4YZ 0.01718 -0.03980 0.01163 -0.01887 0.01887 61 7 H 1S -0.13551 -0.18210 -0.06146 -0.19979 0.07885 62 2S 0.05248 0.07052 0.01069 -0.40191 -0.22783 63 3PX 0.00592 -0.01802 0.00017 0.00275 -0.01991 64 3PY 0.00411 0.00552 0.00193 -0.00213 0.01584 65 3PZ 0.01896 -0.00049 -0.00017 0.01763 0.01991 66 8 H 1S 0.22545 -0.02630 -0.06146 -0.07885 0.19979 67 2S -0.08731 0.01019 0.01069 0.22783 0.40191 68 3PX 0.00906 -0.01667 0.00017 0.01991 -0.00275 69 3PY 0.01265 0.01414 0.00017 0.01991 0.01763 70 3PZ 0.00684 -0.00080 -0.00193 0.01584 -0.00213 71 9 H 1S -0.08995 0.20840 -0.06146 -0.19979 0.19979 72 2S 0.03483 -0.08071 0.01069 -0.40191 0.40191 73 3PX 0.00273 -0.00632 0.00193 -0.00213 0.00213 74 3PY 0.00991 0.01618 0.00017 0.00275 0.01763 75 3PZ 0.01857 -0.00389 -0.00017 0.01763 0.00275 76 10 C 1S 0.00000 0.00000 -0.02625 0.01494 -0.01494 77 2S 0.00000 0.00000 0.15345 -0.02059 0.02059 78 2PX -0.12119 0.28079 0.28643 0.00838 -0.00838 79 2PY 0.18257 0.24535 -0.28643 -0.00838 -0.39663 80 2PZ 0.30376 -0.03544 0.28643 -0.39663 -0.00838 81 3S 0.00000 0.00000 -0.27186 -0.43419 0.43419 82 3PX 0.16737 -0.38777 -0.42119 -0.02927 0.02927 83 3PY -0.25214 -0.33883 0.42119 0.02927 1.09849 84 3PZ -0.41950 0.04894 -0.42119 1.09849 0.02927 85 4XX -0.00649 0.01504 -0.00837 0.01663 -0.01663 86 4YY -0.00978 -0.01314 -0.00837 0.01663 0.03264 87 4ZZ 0.01627 -0.00190 -0.00837 -0.03264 -0.01663 88 4XY -0.04305 0.00502 0.01163 0.02624 -0.01887 89 4XZ -0.02588 -0.03477 -0.01163 -0.01887 0.02624 90 4YZ 0.01718 -0.03980 0.01163 0.01887 -0.01887 91 11 H 1S -0.08995 0.20840 -0.06146 0.19979 -0.19979 92 2S 0.03483 -0.08071 0.01069 0.40191 -0.40191 93 3PX 0.00273 -0.00632 0.00193 0.00213 -0.00213 94 3PY -0.00991 -0.01618 -0.00017 0.00275 0.01763 95 3PZ -0.01857 0.00389 0.00017 0.01763 0.00275 96 12 H 1S -0.13551 -0.18210 -0.06146 0.19979 -0.07885 97 2S 0.05248 0.07052 0.01069 0.40191 0.22783 98 3PX 0.00592 -0.01802 0.00017 -0.00275 0.01991 99 3PY -0.00411 -0.00552 -0.00193 -0.00213 0.01584 100 3PZ -0.01896 0.00049 0.00017 0.01763 0.01991 101 13 H 1S 0.22545 -0.02630 -0.06146 0.07885 -0.19979 102 2S -0.08731 0.01019 0.01069 -0.22783 -0.40191 103 3PX 0.00906 -0.01667 0.00017 -0.01991 0.00275 104 3PY -0.01265 -0.01414 -0.00017 0.01991 0.01763 105 3PZ -0.00684 0.00080 0.00193 0.01584 -0.00213 106 14 C 1S 0.00000 0.00000 -0.02625 0.01494 0.01494 107 2S 0.00000 0.00000 0.15345 -0.02059 -0.02059 108 2PX 0.12119 -0.28079 -0.28643 -0.00838 -0.00838 109 2PY -0.18257 -0.24535 0.28643 0.00838 -0.39663 110 2PZ 0.30376 -0.03544 0.28643 -0.39663 0.00838 111 3S 0.00000 0.00000 -0.27186 -0.43419 -0.43419 112 3PX -0.16737 0.38777 0.42119 0.02927 0.02927 113 3PY 0.25214 0.33883 -0.42119 -0.02927 1.09849 114 3PZ -0.41950 0.04894 -0.42119 1.09849 -0.02927 115 4XX -0.00649 0.01504 -0.00837 0.01663 0.01663 116 4YY -0.00978 -0.01314 -0.00837 0.01663 -0.03264 117 4ZZ 0.01627 -0.00190 -0.00837 -0.03264 0.01663 118 4XY -0.04305 0.00502 0.01163 0.02624 0.01887 119 4XZ 0.02588 0.03477 0.01163 0.01887 0.02624 120 4YZ -0.01718 0.03980 -0.01163 -0.01887 -0.01887 121 15 H 1S 0.22545 -0.02630 -0.06146 0.07885 0.19979 122 2S -0.08731 0.01019 0.01069 -0.22783 0.40191 123 3PX -0.00906 0.01667 -0.00017 0.01991 0.00275 124 3PY 0.01265 0.01414 0.00017 -0.01991 0.01763 125 3PZ -0.00684 0.00080 0.00193 0.01584 0.00213 126 16 H 1S -0.08995 0.20840 -0.06146 0.19979 0.19979 127 2S 0.03483 -0.08071 0.01069 0.40191 0.40191 128 3PX -0.00273 0.00632 -0.00193 -0.00213 -0.00213 129 3PY 0.00991 0.01618 0.00017 -0.00275 0.01763 130 3PZ -0.01857 0.00389 0.00017 0.01763 -0.00275 131 17 H 1S -0.13551 -0.18210 -0.06146 0.19979 0.07885 132 2S 0.05248 0.07052 0.01069 0.40191 -0.22783 133 3PX -0.00592 0.01802 -0.00017 0.00275 0.01991 134 3PY 0.00411 0.00552 0.00193 0.00213 0.01584 135 3PZ -0.01896 0.00049 0.00017 0.01763 -0.01991 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- 0.44841 0.54819 0.54819 0.54819 0.62479 1 1 N 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 -0.03127 0.00000 0.00000 -0.78313 0.00000 4 2PY 0.00000 -0.78313 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.78313 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.51210 0.00000 0.00000 1.89581 0.00000 8 3PY 0.00000 1.89581 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.89581 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.05183 0.00000 0.00000 14 4XZ 0.00000 -0.05183 0.00000 0.00000 0.00000 15 4YZ 0.09443 0.00000 0.00000 -0.05183 0.00000 16 2 C 1S -0.01494 -0.02220 -0.02220 -0.02220 0.00000 17 2S 0.02059 0.06824 0.06824 0.06824 0.00000 18 2PX -0.39663 -0.08286 -0.08286 0.10529 -0.37318 19 2PY 0.00838 0.10529 -0.08286 -0.08286 0.37318 20 2PZ 0.00838 -0.08286 0.10529 -0.08286 0.00000 21 3S 0.43419 -0.49862 -0.49862 -0.49862 0.00000 22 3PX 1.09849 0.47613 0.47613 -0.13179 1.18616 23 3PY -0.02927 -0.13179 0.47613 0.47613 -1.18616 24 3PZ -0.02927 0.47613 -0.13179 0.47613 0.00000 25 4XX 0.03264 -0.00035 -0.00035 -0.06494 0.06119 26 4YY -0.01663 -0.06494 -0.00035 -0.00035 -0.06119 27 4ZZ -0.01663 -0.00035 -0.06494 -0.00035 0.00000 28 4XY 0.01887 -0.05260 0.02260 -0.05260 0.00000 29 4XZ 0.01887 0.02260 -0.05260 -0.05260 0.02488 30 4YZ 0.02624 -0.05260 -0.05260 0.02260 -0.02488 31 3 H 1S -0.19979 -0.18515 0.17306 -0.18515 0.00000 32 2S -0.40191 0.21416 -0.46843 0.21416 0.00000 33 3PX 0.01763 -0.02404 0.02564 -0.03006 0.02104 34 3PY -0.00275 -0.03006 0.02564 -0.02404 -0.02104 35 3PZ 0.00213 -0.01092 0.02099 -0.01092 0.00000 36 4 H 1S -0.07885 -0.18515 -0.18515 0.17306 0.01585 37 2S 0.22783 0.21416 0.21416 -0.46843 0.87354 38 3PX 0.01584 -0.01092 -0.01092 0.02099 0.00990 39 3PY -0.01991 -0.03006 -0.02404 0.02564 -0.04503 40 3PZ -0.01991 -0.02404 -0.03006 0.02564 -0.02297 41 5 H 1S -0.19979 0.17306 -0.18515 -0.18515 -0.01585 42 2S -0.40191 -0.46843 0.21416 0.21416 -0.87354 43 3PX 0.01763 0.02564 -0.02404 -0.03006 0.04503 44 3PY 0.00213 0.02099 -0.01092 -0.01092 -0.00990 45 3PZ -0.00275 0.02564 -0.03006 -0.02404 0.02297 46 6 C 1S 0.01494 0.02220 -0.02220 0.02220 0.00000 47 2S -0.02059 -0.06824 0.06824 -0.06824 0.00000 48 2PX -0.39663 -0.08286 0.08286 0.10529 0.37318 49 2PY 0.00838 0.10529 0.08286 -0.08286 -0.37318 50 2PZ -0.00838 0.08286 0.10529 0.08286 0.00000 51 3S -0.43419 0.49862 -0.49862 0.49862 0.00000 52 3PX 1.09849 0.47613 -0.47613 -0.13179 -1.18616 53 3PY -0.02927 -0.13179 -0.47613 0.47613 1.18616 54 3PZ 0.02927 -0.47613 -0.13179 -0.47613 0.00000 55 4XX -0.03264 0.00035 -0.00035 0.06494 0.06119 56 4YY 0.01663 0.06494 -0.00035 0.00035 -0.06119 57 4ZZ 0.01663 0.00035 -0.06494 0.00035 0.00000 58 4XY -0.01887 0.05260 0.02260 0.05260 0.00000 59 4XZ 0.01887 0.02260 0.05260 -0.05260 -0.02488 60 4YZ 0.02624 -0.05260 0.05260 0.02260 0.02488 61 7 H 1S 0.19979 -0.17306 -0.18515 0.18515 -0.01585 62 2S 0.40191 0.46843 0.21416 -0.21416 -0.87354 63 3PX 0.01763 0.02564 0.02404 -0.03006 -0.04503 64 3PY 0.00213 0.02099 0.01092 -0.01092 0.00990 65 3PZ 0.00275 -0.02564 -0.03006 0.02404 0.02297 66 8 H 1S 0.19979 0.18515 0.17306 0.18515 0.00000 67 2S 0.40191 -0.21416 -0.46843 -0.21416 0.00000 68 3PX 0.01763 -0.02404 -0.02564 -0.03006 -0.02104 69 3PY -0.00275 -0.03006 -0.02564 -0.02404 0.02104 70 3PZ -0.00213 0.01092 0.02099 0.01092 0.00000 71 9 H 1S 0.07885 0.18515 -0.18515 -0.17306 0.01585 72 2S -0.22783 -0.21416 0.21416 0.46843 0.87354 73 3PX 0.01584 -0.01092 0.01092 0.02099 -0.00990 74 3PY -0.01991 -0.03006 0.02404 0.02564 0.04503 75 3PZ 0.01991 0.02404 -0.03006 -0.02564 -0.02297 76 10 C 1S 0.01494 -0.02220 0.02220 0.02220 0.00000 77 2S -0.02059 0.06824 -0.06824 -0.06824 0.00000 78 2PX -0.39663 0.08286 -0.08286 0.10529 -0.37318 79 2PY -0.00838 0.10529 0.08286 0.08286 -0.37318 80 2PZ 0.00838 0.08286 0.10529 -0.08286 0.00000 81 3S -0.43419 -0.49862 0.49862 0.49862 0.00000 82 3PX 1.09849 -0.47613 0.47613 -0.13179 1.18616 83 3PY 0.02927 -0.13179 -0.47613 -0.47613 1.18616 84 3PZ -0.02927 -0.47613 -0.13179 0.47613 0.00000 85 4XX -0.03264 -0.00035 0.00035 0.06494 -0.06119 86 4YY 0.01663 -0.06494 0.00035 0.00035 0.06119 87 4ZZ 0.01663 -0.00035 0.06494 0.00035 0.00000 88 4XY 0.01887 0.05260 0.02260 -0.05260 0.00000 89 4XZ -0.01887 0.02260 0.05260 0.05260 -0.02488 90 4YZ 0.02624 0.05260 -0.05260 0.02260 -0.02488 91 11 H 1S 0.07885 -0.18515 0.18515 -0.17306 -0.01585 92 2S -0.22783 0.21416 -0.21416 0.46843 -0.87354 93 3PX 0.01584 0.01092 -0.01092 0.02099 0.00990 94 3PY 0.01991 -0.03006 0.02404 -0.02564 0.04503 95 3PZ -0.01991 0.02404 -0.03006 0.02564 -0.02297 96 12 H 1S 0.19979 0.17306 0.18515 0.18515 0.01585 97 2S 0.40191 -0.46843 -0.21416 -0.21416 0.87354 98 3PX 0.01763 -0.02564 -0.02404 -0.03006 0.04503 99 3PY -0.00213 0.02099 0.01092 0.01092 0.00990 100 3PZ -0.00275 -0.02564 -0.03006 -0.02404 0.02297 101 13 H 1S 0.19979 -0.18515 -0.17306 0.18515 0.00000 102 2S 0.40191 0.21416 0.46843 -0.21416 0.00000 103 3PX 0.01763 0.02404 0.02564 -0.03006 0.02104 104 3PY 0.00275 -0.03006 -0.02564 0.02404 0.02104 105 3PZ 0.00213 0.01092 0.02099 -0.01092 0.00000 106 14 C 1S -0.01494 0.02220 0.02220 -0.02220 0.00000 107 2S 0.02059 -0.06824 -0.06824 0.06824 0.00000 108 2PX -0.39663 0.08286 0.08286 0.10529 0.37318 109 2PY -0.00838 0.10529 -0.08286 0.08286 0.37318 110 2PZ -0.00838 -0.08286 0.10529 0.08286 0.00000 111 3S 0.43419 0.49862 0.49862 -0.49862 0.00000 112 3PX 1.09849 -0.47613 -0.47613 -0.13179 -1.18616 113 3PY 0.02927 -0.13179 0.47613 -0.47613 -1.18616 114 3PZ 0.02927 0.47613 -0.13179 -0.47613 0.00000 115 4XX 0.03264 0.00035 0.00035 -0.06494 -0.06119 116 4YY -0.01663 0.06494 0.00035 -0.00035 0.06119 117 4ZZ -0.01663 0.00035 0.06494 -0.00035 0.00000 118 4XY -0.01887 -0.05260 0.02260 0.05260 0.00000 119 4XZ -0.01887 0.02260 -0.05260 0.05260 0.02488 120 4YZ 0.02624 0.05260 0.05260 0.02260 0.02488 121 15 H 1S -0.19979 0.18515 -0.17306 -0.18515 0.00000 122 2S -0.40191 -0.21416 0.46843 0.21416 0.00000 123 3PX 0.01763 0.02404 -0.02564 -0.03006 -0.02104 124 3PY 0.00275 -0.03006 0.02564 0.02404 -0.02104 125 3PZ -0.00213 -0.01092 0.02099 0.01092 0.00000 126 16 H 1S -0.07885 0.18515 0.18515 0.17306 -0.01585 127 2S 0.22783 -0.21416 -0.21416 -0.46843 -0.87354 128 3PX 0.01584 0.01092 0.01092 0.02099 -0.00990 129 3PY 0.01991 -0.03006 -0.02404 -0.02564 -0.04503 130 3PZ 0.01991 -0.02404 -0.03006 -0.02564 -0.02297 131 17 H 1S -0.19979 -0.17306 0.18515 -0.18515 0.01585 132 2S -0.40191 0.46843 -0.21416 0.21416 0.87354 133 3PX 0.01763 -0.02564 0.02404 -0.03006 -0.04503 134 3PY -0.00213 0.02099 -0.01092 0.01092 -0.00990 135 3PZ 0.00275 0.02564 -0.03006 0.02404 0.02297 51 52 53 54 55 (T1)--V (T1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.62479 0.62479 0.67851 0.67851 0.67851 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.37318 0.00000 0.08070 -0.08070 0.00000 19 2PY 0.00000 -0.37318 0.00000 0.08070 0.08070 20 2PZ 0.37318 0.37318 -0.08070 0.00000 -0.08070 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 1.18616 0.00000 -0.02541 0.02541 0.00000 23 3PY 0.00000 1.18616 0.00000 -0.02541 -0.02541 24 3PZ -1.18616 -1.18616 0.02541 0.00000 0.02541 25 4XX 0.06119 0.00000 0.03857 -0.03857 0.00000 26 4YY 0.00000 0.06119 0.00000 0.03857 0.03857 27 4ZZ -0.06119 -0.06119 -0.03857 0.00000 -0.03857 28 4XY 0.02488 0.02488 -0.10073 0.00000 -0.10073 29 4XZ 0.00000 -0.02488 0.00000 0.10073 0.10073 30 4YZ -0.02488 0.00000 0.10073 -0.10073 0.00000 31 3 H 1S -0.01585 -0.01585 -0.39902 0.00000 -0.39902 32 2S -0.87354 -0.87354 0.54583 0.00000 0.54583 33 3PX 0.04503 0.02297 0.01527 -0.03386 -0.03627 34 3PY 0.02297 0.04503 -0.03627 0.03386 0.01527 35 3PZ -0.00990 -0.00990 0.01750 0.00000 0.01750 36 4 H 1S 0.01585 0.00000 0.39902 -0.39902 0.00000 37 2S 0.87354 0.00000 -0.54583 0.54583 0.00000 38 3PX 0.00990 0.00000 -0.01750 0.01750 0.00000 39 3PY -0.02297 0.02104 0.03627 0.01527 0.03386 40 3PZ -0.04503 -0.02104 -0.01527 -0.03627 -0.03386 41 5 H 1S 0.00000 0.01585 0.00000 0.39902 0.39902 42 2S 0.00000 0.87354 0.00000 -0.54583 -0.54583 43 3PX 0.02104 -0.02297 0.03386 -0.01527 0.03627 44 3PY 0.00000 0.00990 0.00000 -0.01750 -0.01750 45 3PZ -0.02104 -0.04503 -0.03386 0.03627 -0.01527 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.37318 0.00000 0.08070 0.08070 0.00000 49 2PY 0.00000 -0.37318 0.00000 -0.08070 0.08070 50 2PZ -0.37318 -0.37318 0.08070 0.00000 0.08070 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 1.18616 0.00000 -0.02541 -0.02541 0.00000 53 3PY 0.00000 1.18616 0.00000 0.02541 -0.02541 54 3PZ 1.18616 1.18616 -0.02541 0.00000 -0.02541 55 4XX -0.06119 0.00000 -0.03857 -0.03857 0.00000 56 4YY 0.00000 -0.06119 0.00000 0.03857 -0.03857 57 4ZZ 0.06119 0.06119 0.03857 0.00000 0.03857 58 4XY -0.02488 -0.02488 0.10073 0.00000 0.10073 59 4XZ 0.00000 -0.02488 0.00000 -0.10073 0.10073 60 4YZ -0.02488 0.00000 0.10073 0.10073 0.00000 61 7 H 1S 0.00000 -0.01585 0.00000 0.39902 -0.39902 62 2S 0.00000 -0.87354 0.00000 -0.54583 0.54583 63 3PX 0.02104 -0.02297 0.03386 0.01527 0.03627 64 3PY 0.00000 0.00990 0.00000 0.01750 -0.01750 65 3PZ 0.02104 0.04503 0.03386 0.03627 0.01527 66 8 H 1S 0.01585 0.01585 0.39902 0.00000 0.39902 67 2S 0.87354 0.87354 -0.54583 0.00000 -0.54583 68 3PX 0.04503 0.02297 0.01527 0.03386 -0.03627 69 3PY 0.02297 0.04503 -0.03627 -0.03386 0.01527 70 3PZ 0.00990 0.00990 -0.01750 0.00000 -0.01750 71 9 H 1S -0.01585 0.00000 -0.39902 -0.39902 0.00000 72 2S -0.87354 0.00000 0.54583 0.54583 0.00000 73 3PX 0.00990 0.00000 -0.01750 -0.01750 0.00000 74 3PY -0.02297 0.02104 0.03627 -0.01527 0.03386 75 3PZ 0.04503 0.02104 0.01527 -0.03627 0.03386 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.37318 0.00000 -0.08070 -0.08070 0.00000 79 2PY 0.00000 0.37318 0.00000 -0.08070 -0.08070 80 2PZ -0.37318 0.37318 0.08070 0.00000 -0.08070 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX -1.18616 0.00000 0.02541 0.02541 0.00000 83 3PY 0.00000 -1.18616 0.00000 0.02541 0.02541 84 3PZ 1.18616 -1.18616 -0.02541 0.00000 0.02541 85 4XX 0.06119 0.00000 0.03857 0.03857 0.00000 86 4YY 0.00000 -0.06119 0.00000 -0.03857 -0.03857 87 4ZZ -0.06119 0.06119 -0.03857 0.00000 0.03857 88 4XY -0.02488 0.02488 0.10073 0.00000 -0.10073 89 4XZ 0.00000 0.02488 0.00000 -0.10073 -0.10073 90 4YZ 0.02488 0.00000 -0.10073 -0.10073 0.00000 91 11 H 1S 0.01585 0.00000 0.39902 0.39902 0.00000 92 2S 0.87354 0.00000 -0.54583 -0.54583 0.00000 93 3PX -0.00990 0.00000 0.01750 0.01750 0.00000 94 3PY -0.02297 -0.02104 0.03627 -0.01527 -0.03386 95 3PZ 0.04503 -0.02104 0.01527 -0.03627 -0.03386 96 12 H 1S 0.00000 -0.01585 0.00000 -0.39902 -0.39902 97 2S 0.00000 -0.87354 0.00000 0.54583 0.54583 98 3PX -0.02104 -0.02297 -0.03386 -0.01527 0.03627 99 3PY 0.00000 -0.00990 0.00000 0.01750 0.01750 100 3PZ 0.02104 -0.04503 0.03386 0.03627 -0.01527 101 13 H 1S -0.01585 0.01585 -0.39902 0.00000 0.39902 102 2S -0.87354 0.87354 0.54583 0.00000 -0.54583 103 3PX -0.04503 0.02297 -0.01527 -0.03386 -0.03627 104 3PY 0.02297 -0.04503 -0.03627 -0.03386 -0.01527 105 3PZ 0.00990 -0.00990 -0.01750 0.00000 0.01750 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.37318 0.00000 -0.08070 0.08070 0.00000 109 2PY 0.00000 0.37318 0.00000 0.08070 -0.08070 110 2PZ 0.37318 -0.37318 -0.08070 0.00000 0.08070 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -1.18616 0.00000 0.02541 -0.02541 0.00000 113 3PY 0.00000 -1.18616 0.00000 -0.02541 0.02541 114 3PZ -1.18616 1.18616 0.02541 0.00000 -0.02541 115 4XX -0.06119 0.00000 -0.03857 0.03857 0.00000 116 4YY 0.00000 0.06119 0.00000 -0.03857 0.03857 117 4ZZ 0.06119 -0.06119 0.03857 0.00000 -0.03857 118 4XY 0.02488 -0.02488 -0.10073 0.00000 0.10073 119 4XZ 0.00000 0.02488 0.00000 0.10073 -0.10073 120 4YZ 0.02488 0.00000 -0.10073 0.10073 0.00000 121 15 H 1S 0.01585 -0.01585 0.39902 0.00000 -0.39902 122 2S 0.87354 -0.87354 -0.54583 0.00000 0.54583 123 3PX -0.04503 0.02297 -0.01527 0.03386 -0.03627 124 3PY 0.02297 -0.04503 -0.03627 0.03386 -0.01527 125 3PZ -0.00990 0.00990 0.01750 0.00000 -0.01750 126 16 H 1S -0.01585 0.00000 -0.39902 0.39902 0.00000 127 2S -0.87354 0.00000 0.54583 -0.54583 0.00000 128 3PX -0.00990 0.00000 0.01750 -0.01750 0.00000 129 3PY -0.02297 -0.02104 0.03627 0.01527 -0.03386 130 3PZ -0.04503 0.02104 -0.01527 -0.03627 0.03386 131 17 H 1S 0.00000 0.01585 0.00000 -0.39902 0.39902 132 2S 0.00000 0.87354 0.00000 0.54583 -0.54583 133 3PX -0.02104 -0.02297 -0.03386 0.01527 0.03627 134 3PY 0.00000 -0.00990 0.00000 -0.01750 0.01750 135 3PZ -0.02104 0.04503 -0.03386 0.03627 0.01527 56 57 58 59 60 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.67957 0.72994 0.73111 0.73111 0.73111 1 1 N 1S -0.01335 0.01115 0.00000 0.00000 0.00000 2 2S 0.32565 -0.07935 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.45327 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.45327 5 2PZ 0.00000 0.00000 -0.45327 0.00000 0.00000 6 3S -0.16301 -1.04232 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.41683 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.41683 9 3PZ 0.00000 0.00000 1.41683 0.00000 0.00000 10 4XX 0.04099 -0.02145 0.00000 0.00000 0.00000 11 4YY 0.04099 -0.02145 0.00000 0.00000 0.00000 12 4ZZ 0.04099 -0.02145 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.09249 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.09249 15 4YZ 0.00000 0.00000 0.00000 -0.09249 0.00000 16 2 C 1S 0.04459 -0.01430 0.01335 0.01335 0.01335 17 2S -0.04833 -1.00172 -0.13591 -0.13591 -0.13591 18 2PX -0.11422 -0.04484 0.14738 -0.26713 0.14738 19 2PY -0.11422 -0.04484 0.14738 0.14738 -0.26713 20 2PZ -0.11422 -0.04484 -0.26713 0.14738 0.14738 21 3S -0.07672 2.36582 -0.24512 -0.24512 -0.24512 22 3PX 0.02937 0.12400 0.09549 0.46525 0.09549 23 3PY 0.02937 0.12400 0.09549 0.09549 0.46525 24 3PZ 0.02937 0.12400 0.46525 0.09549 0.09549 25 4XX 0.02690 -0.03291 0.04124 -0.09624 0.04124 26 4YY 0.02690 -0.03291 0.04124 0.04124 -0.09624 27 4ZZ 0.02690 -0.03291 -0.09624 0.04124 0.04124 28 4XY -0.02734 -0.00940 -0.12117 -0.00306 -0.00306 29 4XZ -0.02734 -0.00940 -0.00306 -0.00306 -0.12117 30 4YZ -0.02734 -0.00940 -0.00306 -0.12117 -0.00306 31 3 H 1S 0.35333 -0.02515 -0.18499 0.23176 0.23176 32 2S -0.15378 -0.56315 0.36384 -0.39187 -0.39187 33 3PX 0.01913 0.01250 -0.00810 -0.03021 0.02978 34 3PY 0.01913 0.01250 -0.00810 0.02978 -0.03021 35 3PZ -0.02345 -0.01479 0.03014 -0.04261 -0.04261 36 4 H 1S 0.35333 -0.02515 0.23176 -0.18499 0.23176 37 2S -0.15378 -0.56315 -0.39187 0.36384 -0.39187 38 3PX -0.02345 -0.01479 -0.04261 0.03014 -0.04261 39 3PY 0.01913 0.01250 0.02978 -0.00810 -0.03021 40 3PZ 0.01913 0.01250 -0.03021 -0.00810 0.02978 41 5 H 1S 0.35333 -0.02515 0.23176 0.23176 -0.18499 42 2S -0.15378 -0.56315 -0.39187 -0.39187 0.36384 43 3PX 0.01913 0.01250 0.02978 -0.03021 -0.00810 44 3PY -0.02345 -0.01479 -0.04261 -0.04261 0.03014 45 3PZ 0.01913 0.01250 -0.03021 0.02978 -0.00810 46 6 C 1S 0.04459 -0.01430 0.01335 -0.01335 -0.01335 47 2S -0.04833 -1.00172 -0.13591 0.13591 0.13591 48 2PX 0.11422 0.04484 -0.14738 -0.26713 0.14738 49 2PY 0.11422 0.04484 -0.14738 0.14738 -0.26713 50 2PZ -0.11422 -0.04484 -0.26713 -0.14738 -0.14738 51 3S -0.07672 2.36582 -0.24512 0.24512 0.24512 52 3PX -0.02937 -0.12400 -0.09549 0.46525 0.09549 53 3PY -0.02937 -0.12400 -0.09549 0.09549 0.46525 54 3PZ 0.02937 0.12400 0.46525 -0.09549 -0.09549 55 4XX 0.02690 -0.03291 0.04124 0.09624 -0.04124 56 4YY 0.02690 -0.03291 0.04124 -0.04124 0.09624 57 4ZZ 0.02690 -0.03291 -0.09624 -0.04124 -0.04124 58 4XY -0.02734 -0.00940 -0.12117 0.00306 0.00306 59 4XZ 0.02734 0.00940 0.00306 -0.00306 -0.12117 60 4YZ 0.02734 0.00940 0.00306 -0.12117 -0.00306 61 7 H 1S 0.35333 -0.02515 0.23176 -0.23176 0.18499 62 2S -0.15378 -0.56315 -0.39187 0.39187 -0.36384 63 3PX -0.01913 -0.01250 -0.02978 -0.03021 -0.00810 64 3PY 0.02345 0.01479 0.04261 -0.04261 0.03014 65 3PZ 0.01913 0.01250 -0.03021 -0.02978 0.00810 66 8 H 1S 0.35333 -0.02515 -0.18499 -0.23176 -0.23176 67 2S -0.15378 -0.56315 0.36384 0.39187 0.39187 68 3PX -0.01913 -0.01250 0.00810 -0.03021 0.02978 69 3PY -0.01913 -0.01250 0.00810 0.02978 -0.03021 70 3PZ -0.02345 -0.01479 0.03014 0.04261 0.04261 71 9 H 1S 0.35333 -0.02515 0.23176 0.18499 -0.23176 72 2S -0.15378 -0.56315 -0.39187 -0.36384 0.39187 73 3PX 0.02345 0.01479 0.04261 0.03014 -0.04261 74 3PY -0.01913 -0.01250 -0.02978 -0.00810 -0.03021 75 3PZ 0.01913 0.01250 -0.03021 0.00810 -0.02978 76 10 C 1S 0.04459 -0.01430 -0.01335 -0.01335 0.01335 77 2S -0.04833 -1.00172 0.13591 0.13591 -0.13591 78 2PX 0.11422 0.04484 0.14738 -0.26713 -0.14738 79 2PY -0.11422 -0.04484 -0.14738 -0.14738 -0.26713 80 2PZ 0.11422 0.04484 -0.26713 0.14738 -0.14738 81 3S -0.07672 2.36582 0.24512 0.24512 -0.24512 82 3PX -0.02937 -0.12400 0.09549 0.46525 -0.09549 83 3PY 0.02937 0.12400 -0.09549 -0.09549 0.46525 84 3PZ -0.02937 -0.12400 0.46525 0.09549 -0.09549 85 4XX 0.02690 -0.03291 -0.04124 0.09624 0.04124 86 4YY 0.02690 -0.03291 -0.04124 -0.04124 -0.09624 87 4ZZ 0.02690 -0.03291 0.09624 -0.04124 0.04124 88 4XY 0.02734 0.00940 -0.12117 -0.00306 0.00306 89 4XZ -0.02734 -0.00940 0.00306 0.00306 -0.12117 90 4YZ 0.02734 0.00940 -0.00306 -0.12117 0.00306 91 11 H 1S 0.35333 -0.02515 -0.23176 0.18499 0.23176 92 2S -0.15378 -0.56315 0.39187 -0.36384 -0.39187 93 3PX 0.02345 0.01479 -0.04261 0.03014 0.04261 94 3PY 0.01913 0.01250 -0.02978 0.00810 -0.03021 95 3PZ -0.01913 -0.01250 -0.03021 -0.00810 -0.02978 96 12 H 1S 0.35333 -0.02515 -0.23176 -0.23176 -0.18499 97 2S -0.15378 -0.56315 0.39187 0.39187 0.36384 98 3PX -0.01913 -0.01250 0.02978 -0.03021 0.00810 99 3PY -0.02345 -0.01479 0.04261 0.04261 0.03014 100 3PZ -0.01913 -0.01250 -0.03021 0.02978 0.00810 101 13 H 1S 0.35333 -0.02515 0.18499 -0.23176 0.23176 102 2S -0.15378 -0.56315 -0.36384 0.39187 -0.39187 103 3PX -0.01913 -0.01250 -0.00810 -0.03021 -0.02978 104 3PY 0.01913 0.01250 0.00810 -0.02978 -0.03021 105 3PZ 0.02345 0.01479 0.03014 -0.04261 0.04261 106 14 C 1S 0.04459 -0.01430 -0.01335 0.01335 -0.01335 107 2S -0.04833 -1.00172 0.13591 -0.13591 0.13591 108 2PX -0.11422 -0.04484 -0.14738 -0.26713 -0.14738 109 2PY 0.11422 0.04484 0.14738 -0.14738 -0.26713 110 2PZ 0.11422 0.04484 -0.26713 -0.14738 0.14738 111 3S -0.07672 2.36582 0.24512 -0.24512 0.24512 112 3PX 0.02937 0.12400 -0.09549 0.46525 -0.09549 113 3PY -0.02937 -0.12400 0.09549 -0.09549 0.46525 114 3PZ -0.02937 -0.12400 0.46525 -0.09549 0.09549 115 4XX 0.02690 -0.03291 -0.04124 -0.09624 -0.04124 116 4YY 0.02690 -0.03291 -0.04124 0.04124 0.09624 117 4ZZ 0.02690 -0.03291 0.09624 0.04124 -0.04124 118 4XY 0.02734 0.00940 -0.12117 0.00306 -0.00306 119 4XZ 0.02734 0.00940 -0.00306 0.00306 -0.12117 120 4YZ -0.02734 -0.00940 0.00306 -0.12117 0.00306 121 15 H 1S 0.35333 -0.02515 0.18499 0.23176 -0.23176 122 2S -0.15378 -0.56315 -0.36384 -0.39187 0.39187 123 3PX 0.01913 0.01250 0.00810 -0.03021 -0.02978 124 3PY -0.01913 -0.01250 -0.00810 -0.02978 -0.03021 125 3PZ 0.02345 0.01479 0.03014 0.04261 -0.04261 126 16 H 1S 0.35333 -0.02515 -0.23176 -0.18499 -0.23176 127 2S -0.15378 -0.56315 0.39187 0.36384 0.39187 128 3PX -0.02345 -0.01479 0.04261 0.03014 0.04261 129 3PY -0.01913 -0.01250 0.02978 0.00810 -0.03021 130 3PZ -0.01913 -0.01250 -0.03021 0.00810 0.02978 131 17 H 1S 0.35333 -0.02515 -0.23176 0.23176 0.18499 132 2S -0.15378 -0.56315 0.39187 -0.39187 -0.36384 133 3PX 0.01913 0.01250 -0.02978 -0.03021 0.00810 134 3PY 0.02345 0.01479 -0.04261 0.04261 0.03014 135 3PZ -0.01913 -0.01250 -0.03021 -0.02978 -0.00810 61 62 63 64 65 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.73818 0.73818 0.77908 0.77908 0.77908 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.08699 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.08699 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08699 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.37535 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.37535 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37535 10 4XX 0.01695 -0.14449 0.00000 0.00000 0.00000 11 4YY -0.13361 0.05756 0.00000 0.00000 0.00000 12 4ZZ 0.11665 0.08693 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02303 14 4XZ 0.00000 0.00000 0.00000 -0.02303 0.00000 15 4YZ 0.00000 0.00000 -0.02303 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00996 0.00996 0.00996 17 2S 0.00000 0.00000 -0.65087 -0.65087 -0.65087 18 2PX 0.03748 -0.31939 -0.13215 -0.17738 -0.17738 19 2PY -0.29534 0.12724 -0.17738 -0.13215 -0.17738 20 2PZ 0.25786 0.19215 -0.17738 -0.17738 -0.13215 21 3S 0.00000 0.00000 1.80824 1.80824 1.80824 22 3PX -0.07585 0.64642 0.35724 0.26371 0.26371 23 3PY 0.59774 -0.25752 0.26371 0.35724 0.26371 24 3PZ -0.52189 -0.38890 0.26371 0.26371 0.35724 25 4XX -0.00115 0.00979 0.01597 -0.01477 -0.01477 26 4YY 0.00906 -0.00390 -0.01477 0.01597 -0.01477 27 4ZZ -0.00791 -0.00589 -0.01477 -0.01477 0.01597 28 4XY 0.08221 0.06126 -0.04383 -0.04383 0.01831 29 4XZ -0.09416 0.04056 -0.04383 0.01831 -0.04383 30 4YZ 0.01195 -0.10182 0.01831 -0.04383 -0.04383 31 3 H 1S 0.31196 0.23246 0.14962 0.14962 0.36987 32 2S -0.85060 -0.63384 -0.61524 -0.61524 -0.89275 33 3PX 0.02366 0.00445 0.02839 0.01158 0.01741 34 3PY 0.01103 0.02140 0.01158 0.02839 0.01741 35 3PZ -0.02804 -0.02089 -0.02053 -0.02053 -0.04315 36 4 H 1S 0.04534 -0.38639 0.36987 0.14962 0.14962 37 2S -0.12363 1.05356 -0.89275 -0.61524 -0.61524 38 3PX -0.00408 0.03473 -0.04315 -0.02053 -0.02053 39 3PY -0.00797 -0.02272 0.01741 0.02839 0.01158 40 3PZ 0.01302 -0.02025 0.01741 0.01158 0.02839 41 5 H 1S -0.35730 0.15393 0.14962 0.36987 0.14962 42 2S 0.97422 -0.41972 -0.61524 -0.89275 -0.61524 43 3PX -0.02405 -0.00115 0.02839 0.01741 0.01158 44 3PY 0.03211 -0.01384 -0.02053 -0.04315 -0.02053 45 3PZ -0.01569 0.01826 0.01158 0.01741 0.02839 46 6 C 1S 0.00000 0.00000 -0.00996 -0.00996 0.00996 47 2S 0.00000 0.00000 0.65087 0.65087 -0.65087 48 2PX -0.03748 0.31939 -0.13215 -0.17738 0.17738 49 2PY 0.29534 -0.12724 -0.17738 -0.13215 0.17738 50 2PZ 0.25786 0.19215 0.17738 0.17738 -0.13215 51 3S 0.00000 0.00000 -1.80824 -1.80824 1.80824 52 3PX 0.07585 -0.64642 0.35724 0.26371 -0.26371 53 3PY -0.59774 0.25752 0.26371 0.35724 -0.26371 54 3PZ -0.52189 -0.38890 -0.26371 -0.26371 0.35724 55 4XX -0.00115 0.00979 -0.01597 0.01477 -0.01477 56 4YY 0.00906 -0.00390 0.01477 -0.01597 -0.01477 57 4ZZ -0.00791 -0.00589 0.01477 0.01477 0.01597 58 4XY 0.08221 0.06126 0.04383 0.04383 0.01831 59 4XZ 0.09416 -0.04056 -0.04383 0.01831 0.04383 60 4YZ -0.01195 0.10182 0.01831 -0.04383 0.04383 61 7 H 1S -0.35730 0.15393 -0.14962 -0.36987 0.14962 62 2S 0.97422 -0.41972 0.61524 0.89275 -0.61524 63 3PX 0.02405 0.00115 0.02839 0.01741 -0.01158 64 3PY -0.03211 0.01384 -0.02053 -0.04315 0.02053 65 3PZ -0.01569 0.01826 -0.01158 -0.01741 0.02839 66 8 H 1S 0.31196 0.23246 -0.14962 -0.14962 0.36987 67 2S -0.85060 -0.63384 0.61524 0.61524 -0.89275 68 3PX -0.02366 -0.00445 0.02839 0.01158 -0.01741 69 3PY -0.01103 -0.02140 0.01158 0.02839 -0.01741 70 3PZ -0.02804 -0.02089 0.02053 0.02053 -0.04315 71 9 H 1S 0.04534 -0.38639 -0.36987 -0.14962 0.14962 72 2S -0.12363 1.05356 0.89275 0.61524 -0.61524 73 3PX 0.00408 -0.03473 -0.04315 -0.02053 0.02053 74 3PY 0.00797 0.02272 0.01741 0.02839 -0.01158 75 3PZ 0.01302 -0.02025 -0.01741 -0.01158 0.02839 76 10 C 1S 0.00000 0.00000 -0.00996 0.00996 -0.00996 77 2S 0.00000 0.00000 0.65087 -0.65087 0.65087 78 2PX -0.03748 0.31939 -0.13215 0.17738 -0.17738 79 2PY -0.29534 0.12724 0.17738 -0.13215 0.17738 80 2PZ -0.25786 -0.19215 -0.17738 0.17738 -0.13215 81 3S 0.00000 0.00000 -1.80824 1.80824 -1.80824 82 3PX 0.07585 -0.64642 0.35724 -0.26371 0.26371 83 3PY 0.59774 -0.25752 -0.26371 0.35724 -0.26371 84 3PZ 0.52189 0.38890 0.26371 -0.26371 0.35724 85 4XX -0.00115 0.00979 -0.01597 -0.01477 0.01477 86 4YY 0.00906 -0.00390 0.01477 0.01597 0.01477 87 4ZZ -0.00791 -0.00589 0.01477 -0.01477 -0.01597 88 4XY -0.08221 -0.06126 -0.04383 0.04383 0.01831 89 4XZ -0.09416 0.04056 0.04383 0.01831 0.04383 90 4YZ -0.01195 0.10182 0.01831 0.04383 -0.04383 91 11 H 1S 0.04534 -0.38639 -0.36987 0.14962 -0.14962 92 2S -0.12363 1.05356 0.89275 -0.61524 0.61524 93 3PX 0.00408 -0.03473 -0.04315 0.02053 -0.02053 94 3PY -0.00797 -0.02272 -0.01741 0.02839 -0.01158 95 3PZ -0.01302 0.02025 0.01741 -0.01158 0.02839 96 12 H 1S -0.35730 0.15393 -0.14962 0.36987 -0.14962 97 2S 0.97422 -0.41972 0.61524 -0.89275 0.61524 98 3PX 0.02405 0.00115 0.02839 -0.01741 0.01158 99 3PY 0.03211 -0.01384 0.02053 -0.04315 0.02053 100 3PZ 0.01569 -0.01826 0.01158 -0.01741 0.02839 101 13 H 1S 0.31196 0.23246 -0.14962 0.14962 -0.36987 102 2S -0.85060 -0.63384 0.61524 -0.61524 0.89275 103 3PX -0.02366 -0.00445 0.02839 -0.01158 0.01741 104 3PY 0.01103 0.02140 -0.01158 0.02839 -0.01741 105 3PZ 0.02804 0.02089 -0.02053 0.02053 -0.04315 106 14 C 1S 0.00000 0.00000 0.00996 -0.00996 -0.00996 107 2S 0.00000 0.00000 -0.65087 0.65087 0.65087 108 2PX 0.03748 -0.31939 -0.13215 0.17738 0.17738 109 2PY 0.29534 -0.12724 0.17738 -0.13215 -0.17738 110 2PZ -0.25786 -0.19215 0.17738 -0.17738 -0.13215 111 3S 0.00000 0.00000 1.80824 -1.80824 -1.80824 112 3PX -0.07585 0.64642 0.35724 -0.26371 -0.26371 113 3PY -0.59774 0.25752 -0.26371 0.35724 0.26371 114 3PZ 0.52189 0.38890 -0.26371 0.26371 0.35724 115 4XX -0.00115 0.00979 0.01597 0.01477 0.01477 116 4YY 0.00906 -0.00390 -0.01477 -0.01597 0.01477 117 4ZZ -0.00791 -0.00589 -0.01477 0.01477 -0.01597 118 4XY -0.08221 -0.06126 0.04383 -0.04383 0.01831 119 4XZ 0.09416 -0.04056 0.04383 0.01831 -0.04383 120 4YZ 0.01195 -0.10182 0.01831 0.04383 0.04383 121 15 H 1S 0.31196 0.23246 0.14962 -0.14962 -0.36987 122 2S -0.85060 -0.63384 -0.61524 0.61524 0.89275 123 3PX 0.02366 0.00445 0.02839 -0.01158 -0.01741 124 3PY -0.01103 -0.02140 -0.01158 0.02839 0.01741 125 3PZ 0.02804 0.02089 0.02053 -0.02053 -0.04315 126 16 H 1S 0.04534 -0.38639 0.36987 -0.14962 -0.14962 127 2S -0.12363 1.05356 -0.89275 0.61524 0.61524 128 3PX -0.00408 0.03473 -0.04315 0.02053 0.02053 129 3PY 0.00797 0.02272 -0.01741 0.02839 0.01158 130 3PZ -0.01302 0.02025 -0.01741 0.01158 0.02839 131 17 H 1S -0.35730 0.15393 0.14962 -0.36987 -0.14962 132 2S 0.97422 -0.41972 -0.61524 0.89275 0.61524 133 3PX -0.02405 -0.00115 0.02839 -0.01741 -0.01158 134 3PY -0.03211 0.01384 0.02053 -0.04315 -0.02053 135 3PZ 0.01569 -0.01826 -0.01158 0.01741 0.02839 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.03589 1.03589 1.27497 1.27497 1.27497 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.03453 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.03453 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.03453 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.25284 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.25284 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.25284 10 4XX 0.46442 -0.00412 0.00000 0.00000 0.00000 11 4YY -0.23578 -0.40014 0.00000 0.00000 0.00000 12 4ZZ -0.22864 0.40426 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.06858 14 4XZ 0.00000 0.00000 0.00000 -0.06858 0.00000 15 4YZ 0.00000 0.00000 -0.06858 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.08005 -0.08005 -0.08005 17 2S 0.00000 0.00000 -1.03907 -1.03907 -1.03907 18 2PX -0.06332 0.00056 0.18922 0.00587 0.00587 19 2PY 0.03215 0.05455 0.00587 0.18922 0.00587 20 2PZ 0.03117 -0.05512 0.00587 0.00587 0.18922 21 3S 0.00000 0.00000 2.88936 2.88936 2.88936 22 3PX -0.02760 0.00024 -0.81863 -0.15198 -0.15198 23 3PY 0.01401 0.02378 -0.15198 -0.81863 -0.15198 24 3PZ 0.01359 -0.02402 -0.15198 -0.15198 -0.81863 25 4XX -0.29551 0.00262 -0.06396 -0.02213 -0.02213 26 4YY 0.15003 0.25461 -0.02213 -0.06396 -0.02213 27 4ZZ 0.14548 -0.25723 -0.02213 -0.02213 -0.06396 28 4XY -0.02348 0.04151 -0.01188 -0.01188 0.00457 29 4XZ -0.02421 -0.04109 -0.01188 0.00457 -0.01188 30 4YZ 0.04769 -0.00042 0.00457 -0.01188 -0.01188 31 3 H 1S 0.03639 -0.06434 -0.23749 -0.23749 -0.40181 32 2S 0.00794 -0.01404 -0.13229 -0.13229 -0.53841 33 3PX -0.07212 -0.01073 -0.03810 0.02729 -0.02401 34 3PY 0.04635 0.05628 0.02729 -0.03810 -0.02401 35 3PZ -0.03855 0.06816 0.00613 0.00613 -0.05278 36 4 H 1S -0.07391 0.00066 -0.40181 -0.23749 -0.23749 37 2S -0.01613 0.00014 -0.53841 -0.13229 -0.13229 38 3PX 0.07830 -0.00070 -0.05278 0.00613 0.00613 39 3PY 0.02677 0.06782 -0.02401 -0.03810 0.02729 40 3PZ 0.02556 -0.06828 -0.02401 0.02729 -0.03810 41 5 H 1S 0.03752 0.06368 -0.23749 -0.40181 -0.23749 42 2S 0.00819 0.01389 -0.13229 -0.53841 -0.13229 43 3PX -0.07192 0.01200 -0.03810 -0.02401 0.02729 44 3PY -0.03975 -0.06746 0.00613 -0.05278 0.00613 45 3PZ 0.04535 -0.05709 0.02729 -0.02401 -0.03810 46 6 C 1S 0.00000 0.00000 0.08005 0.08005 -0.08005 47 2S 0.00000 0.00000 1.03907 1.03907 -1.03907 48 2PX 0.06332 -0.00056 0.18922 0.00587 -0.00587 49 2PY -0.03215 -0.05455 0.00587 0.18922 -0.00587 50 2PZ 0.03117 -0.05512 -0.00587 -0.00587 0.18922 51 3S 0.00000 0.00000 -2.88936 -2.88936 2.88936 52 3PX 0.02760 -0.00024 -0.81863 -0.15198 0.15198 53 3PY -0.01401 -0.02378 -0.15198 -0.81863 0.15198 54 3PZ 0.01359 -0.02402 0.15198 0.15198 -0.81863 55 4XX -0.29551 0.00262 0.06396 0.02213 -0.02213 56 4YY 0.15003 0.25461 0.02213 0.06396 -0.02213 57 4ZZ 0.14548 -0.25723 0.02213 0.02213 -0.06396 58 4XY -0.02348 0.04151 0.01188 0.01188 0.00457 59 4XZ 0.02421 0.04109 -0.01188 0.00457 0.01188 60 4YZ -0.04769 0.00042 0.00457 -0.01188 0.01188 61 7 H 1S 0.03752 0.06368 0.23749 0.40181 -0.23749 62 2S 0.00819 0.01389 0.13229 0.53841 -0.13229 63 3PX 0.07192 -0.01200 -0.03810 -0.02401 -0.02729 64 3PY 0.03975 0.06746 0.00613 -0.05278 -0.00613 65 3PZ 0.04535 -0.05709 -0.02729 0.02401 -0.03810 66 8 H 1S 0.03639 -0.06434 0.23749 0.23749 -0.40181 67 2S 0.00794 -0.01404 0.13229 0.13229 -0.53841 68 3PX 0.07212 0.01073 -0.03810 0.02729 0.02401 69 3PY -0.04635 -0.05628 0.02729 -0.03810 0.02401 70 3PZ -0.03855 0.06816 -0.00613 -0.00613 -0.05278 71 9 H 1S -0.07391 0.00066 0.40181 0.23749 -0.23749 72 2S -0.01613 0.00014 0.53841 0.13229 -0.13229 73 3PX -0.07830 0.00070 -0.05278 0.00613 -0.00613 74 3PY -0.02677 -0.06782 -0.02401 -0.03810 -0.02729 75 3PZ 0.02556 -0.06828 0.02401 -0.02729 -0.03810 76 10 C 1S 0.00000 0.00000 0.08005 -0.08005 0.08005 77 2S 0.00000 0.00000 1.03907 -1.03907 1.03907 78 2PX 0.06332 -0.00056 0.18922 -0.00587 0.00587 79 2PY 0.03215 0.05455 -0.00587 0.18922 -0.00587 80 2PZ -0.03117 0.05512 0.00587 -0.00587 0.18922 81 3S 0.00000 0.00000 -2.88936 2.88936 -2.88936 82 3PX 0.02760 -0.00024 -0.81863 0.15198 -0.15198 83 3PY 0.01401 0.02378 0.15198 -0.81863 0.15198 84 3PZ -0.01359 0.02402 -0.15198 0.15198 -0.81863 85 4XX -0.29551 0.00262 0.06396 -0.02213 0.02213 86 4YY 0.15003 0.25461 0.02213 -0.06396 0.02213 87 4ZZ 0.14548 -0.25723 0.02213 -0.02213 0.06396 88 4XY 0.02348 -0.04151 -0.01188 0.01188 0.00457 89 4XZ -0.02421 -0.04109 0.01188 0.00457 0.01188 90 4YZ -0.04769 0.00042 0.00457 0.01188 -0.01188 91 11 H 1S -0.07391 0.00066 0.40181 -0.23749 0.23749 92 2S -0.01613 0.00014 0.53841 -0.13229 0.13229 93 3PX -0.07830 0.00070 -0.05278 -0.00613 0.00613 94 3PY 0.02677 0.06782 0.02401 -0.03810 -0.02729 95 3PZ -0.02556 0.06828 -0.02401 -0.02729 -0.03810 96 12 H 1S 0.03752 0.06368 0.23749 -0.40181 0.23749 97 2S 0.00819 0.01389 0.13229 -0.53841 0.13229 98 3PX 0.07192 -0.01200 -0.03810 0.02401 0.02729 99 3PY -0.03975 -0.06746 -0.00613 -0.05278 -0.00613 100 3PZ -0.04535 0.05709 0.02729 0.02401 -0.03810 101 13 H 1S 0.03639 -0.06434 0.23749 -0.23749 0.40181 102 2S 0.00794 -0.01404 0.13229 -0.13229 0.53841 103 3PX 0.07212 0.01073 -0.03810 -0.02729 -0.02401 104 3PY 0.04635 0.05628 -0.02729 -0.03810 0.02401 105 3PZ 0.03855 -0.06816 0.00613 -0.00613 -0.05278 106 14 C 1S 0.00000 0.00000 -0.08005 0.08005 0.08005 107 2S 0.00000 0.00000 -1.03907 1.03907 1.03907 108 2PX -0.06332 0.00056 0.18922 -0.00587 -0.00587 109 2PY -0.03215 -0.05455 -0.00587 0.18922 0.00587 110 2PZ -0.03117 0.05512 -0.00587 0.00587 0.18922 111 3S 0.00000 0.00000 2.88936 -2.88936 -2.88936 112 3PX -0.02760 0.00024 -0.81863 0.15198 0.15198 113 3PY -0.01401 -0.02378 0.15198 -0.81863 -0.15198 114 3PZ -0.01359 0.02402 0.15198 -0.15198 -0.81863 115 4XX -0.29551 0.00262 -0.06396 0.02213 0.02213 116 4YY 0.15003 0.25461 -0.02213 0.06396 0.02213 117 4ZZ 0.14548 -0.25723 -0.02213 0.02213 0.06396 118 4XY 0.02348 -0.04151 0.01188 -0.01188 0.00457 119 4XZ 0.02421 0.04109 0.01188 0.00457 -0.01188 120 4YZ 0.04769 -0.00042 0.00457 0.01188 0.01188 121 15 H 1S 0.03639 -0.06434 -0.23749 0.23749 0.40181 122 2S 0.00794 -0.01404 -0.13229 0.13229 0.53841 123 3PX -0.07212 -0.01073 -0.03810 -0.02729 0.02401 124 3PY -0.04635 -0.05628 -0.02729 -0.03810 -0.02401 125 3PZ 0.03855 -0.06816 -0.00613 0.00613 -0.05278 126 16 H 1S -0.07391 0.00066 -0.40181 0.23749 0.23749 127 2S -0.01613 0.00014 -0.53841 0.13229 0.13229 128 3PX 0.07830 -0.00070 -0.05278 -0.00613 -0.00613 129 3PY -0.02677 -0.06782 0.02401 -0.03810 0.02729 130 3PZ -0.02556 0.06828 0.02401 0.02729 -0.03810 131 17 H 1S 0.03752 0.06368 -0.23749 0.40181 0.23749 132 2S 0.00819 0.01389 -0.13229 0.53841 0.13229 133 3PX -0.07192 0.01200 -0.03810 0.02401 -0.02729 134 3PY 0.03975 0.06746 -0.00613 -0.05278 0.00613 135 3PZ -0.04535 0.05709 -0.02729 -0.02401 -0.03810 71 72 73 74 75 (T1)--V (T1)--V (T1)--V (A1)--V (T2)--V Eigenvalues -- 1.30289 1.30289 1.30289 1.58815 1.61884 1 1 N 1S 0.00000 0.00000 0.00000 -0.15029 0.00000 2 2S 0.00000 0.00000 0.00000 -2.38192 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19217 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 7.08184 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.43580 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.22783 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.22783 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.22783 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.53529 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.04713 -0.00025 17 2S 0.00000 0.00000 0.00000 0.11292 -0.28464 18 2PX -0.09827 -0.09827 0.00000 0.20276 0.06876 19 2PY 0.09827 0.00000 -0.09827 0.20276 0.09782 20 2PZ 0.00000 0.09827 0.09827 0.20276 0.06876 21 3S 0.00000 0.00000 0.00000 -1.98628 0.59436 22 3PX 0.38964 0.38964 0.00000 0.32081 -0.22412 23 3PY -0.38964 0.00000 0.38964 0.32081 -0.23501 24 3PZ 0.00000 -0.38964 -0.38964 0.32081 -0.22412 25 4XX -0.30080 -0.30080 0.00000 0.00798 0.06159 26 4YY 0.30080 0.00000 -0.30080 0.00798 -0.09629 27 4ZZ 0.00000 0.30080 0.30080 0.00798 0.06159 28 4XY 0.00000 -0.04587 -0.04587 -0.01673 0.14789 29 4XZ -0.04587 0.00000 0.04587 -0.01673 0.17728 30 4YZ 0.04587 0.04587 0.00000 -0.01673 0.14789 31 3 H 1S 0.00000 -0.05045 -0.05045 0.15674 0.05614 32 2S 0.00000 -0.21787 -0.21787 0.19172 -0.06497 33 3PX -0.04303 -0.07459 -0.04307 0.01232 0.04008 34 3PY 0.04303 -0.04307 -0.07459 0.01232 -0.01947 35 3PZ 0.00000 -0.14039 -0.14039 -0.00762 -0.03030 36 4 H 1S 0.05045 0.05045 0.00000 0.15674 0.05614 37 2S 0.21787 0.21787 0.00000 0.19172 -0.06497 38 3PX 0.14039 0.14039 0.00000 -0.00762 -0.03030 39 3PY 0.07459 0.04307 -0.04303 0.01232 -0.01947 40 3PZ 0.04307 0.07459 0.04303 0.01232 0.04008 41 5 H 1S -0.05045 0.00000 0.05045 0.15674 0.04357 42 2S -0.21787 0.00000 0.21787 0.19172 -0.06277 43 3PX -0.07459 -0.04303 0.04307 0.01232 0.11436 44 3PY -0.14039 0.00000 0.14039 -0.00762 0.13027 45 3PZ -0.04307 0.04303 0.07459 0.01232 0.11436 46 6 C 1S 0.00000 0.00000 0.00000 0.04713 0.00025 47 2S 0.00000 0.00000 0.00000 0.11292 0.28464 48 2PX 0.09827 -0.09827 0.00000 -0.20276 0.06876 49 2PY -0.09827 0.00000 -0.09827 -0.20276 0.09782 50 2PZ 0.00000 -0.09827 -0.09827 0.20276 -0.06876 51 3S 0.00000 0.00000 0.00000 -1.98628 -0.59436 52 3PX -0.38964 0.38964 0.00000 -0.32081 -0.22412 53 3PY 0.38964 0.00000 0.38964 -0.32081 -0.23501 54 3PZ 0.00000 0.38964 0.38964 0.32081 0.22412 55 4XX -0.30080 0.30080 0.00000 0.00798 -0.06159 56 4YY 0.30080 0.00000 0.30080 0.00798 0.09629 57 4ZZ 0.00000 -0.30080 -0.30080 0.00798 -0.06159 58 4XY 0.00000 0.04587 0.04587 -0.01673 -0.14789 59 4XZ 0.04587 0.00000 0.04587 0.01673 0.17728 60 4YZ -0.04587 0.04587 0.00000 0.01673 0.14789 61 7 H 1S -0.05045 0.00000 -0.05045 0.15674 -0.04357 62 2S -0.21787 0.00000 -0.21787 0.19172 0.06277 63 3PX 0.07459 -0.04303 0.04307 -0.01232 0.11436 64 3PY 0.14039 0.00000 0.14039 0.00762 0.13027 65 3PZ -0.04307 -0.04303 -0.07459 0.01232 -0.11436 66 8 H 1S 0.00000 0.05045 0.05045 0.15674 -0.05614 67 2S 0.00000 0.21787 0.21787 0.19172 0.06497 68 3PX 0.04303 -0.07459 -0.04307 -0.01232 0.04008 69 3PY -0.04303 -0.04307 -0.07459 -0.01232 -0.01947 70 3PZ 0.00000 0.14039 0.14039 -0.00762 0.03030 71 9 H 1S 0.05045 -0.05045 0.00000 0.15674 -0.05614 72 2S 0.21787 -0.21787 0.00000 0.19172 0.06497 73 3PX -0.14039 0.14039 0.00000 0.00762 -0.03030 74 3PY -0.07459 0.04307 -0.04303 -0.01232 -0.01947 75 3PZ 0.04307 -0.07459 -0.04303 0.01232 -0.04008 76 10 C 1S 0.00000 0.00000 0.00000 0.04713 -0.00025 77 2S 0.00000 0.00000 0.00000 0.11292 -0.28464 78 2PX -0.09827 0.09827 0.00000 -0.20276 -0.06876 79 2PY -0.09827 0.00000 0.09827 0.20276 0.09782 80 2PZ 0.00000 -0.09827 0.09827 -0.20276 -0.06876 81 3S 0.00000 0.00000 0.00000 -1.98628 0.59436 82 3PX 0.38964 -0.38964 0.00000 -0.32081 0.22412 83 3PY 0.38964 0.00000 -0.38964 0.32081 -0.23501 84 3PZ 0.00000 0.38964 -0.38964 -0.32081 0.22412 85 4XX 0.30080 -0.30080 0.00000 0.00798 0.06159 86 4YY -0.30080 0.00000 0.30080 0.00798 -0.09629 87 4ZZ 0.00000 0.30080 -0.30080 0.00798 0.06159 88 4XY 0.00000 0.04587 -0.04587 0.01673 -0.14789 89 4XZ 0.04587 0.00000 -0.04587 -0.01673 0.17728 90 4YZ 0.04587 -0.04587 0.00000 0.01673 -0.14789 91 11 H 1S -0.05045 0.05045 0.00000 0.15674 0.05614 92 2S -0.21787 0.21787 0.00000 0.19172 -0.06497 93 3PX 0.14039 -0.14039 0.00000 0.00762 0.03030 94 3PY -0.07459 0.04307 0.04303 0.01232 -0.01947 95 3PZ 0.04307 -0.07459 0.04303 -0.01232 -0.04008 96 12 H 1S 0.05045 0.00000 -0.05045 0.15674 0.04357 97 2S 0.21787 0.00000 -0.21787 0.19172 -0.06277 98 3PX -0.07459 0.04303 0.04307 -0.01232 -0.11436 99 3PY 0.14039 0.00000 -0.14039 -0.00762 0.13027 100 3PZ -0.04307 -0.04303 0.07459 -0.01232 -0.11436 101 13 H 1S 0.00000 -0.05045 0.05045 0.15674 0.05614 102 2S 0.00000 -0.21787 0.21787 0.19172 -0.06497 103 3PX -0.04303 0.07459 -0.04307 -0.01232 -0.04008 104 3PY -0.04303 -0.04307 0.07459 0.01232 -0.01947 105 3PZ 0.00000 0.14039 -0.14039 0.00762 0.03030 106 14 C 1S 0.00000 0.00000 0.00000 0.04713 0.00025 107 2S 0.00000 0.00000 0.00000 0.11292 0.28464 108 2PX 0.09827 0.09827 0.00000 0.20276 -0.06876 109 2PY 0.09827 0.00000 0.09827 -0.20276 0.09782 110 2PZ 0.00000 0.09827 -0.09827 -0.20276 0.06876 111 3S 0.00000 0.00000 0.00000 -1.98628 -0.59436 112 3PX -0.38964 -0.38964 0.00000 0.32081 0.22412 113 3PY -0.38964 0.00000 -0.38964 -0.32081 -0.23501 114 3PZ 0.00000 -0.38964 0.38964 -0.32081 -0.22412 115 4XX 0.30080 0.30080 0.00000 0.00798 -0.06159 116 4YY -0.30080 0.00000 -0.30080 0.00798 0.09629 117 4ZZ 0.00000 -0.30080 0.30080 0.00798 -0.06159 118 4XY 0.00000 -0.04587 0.04587 0.01673 0.14789 119 4XZ -0.04587 0.00000 -0.04587 0.01673 0.17728 120 4YZ -0.04587 -0.04587 0.00000 -0.01673 -0.14789 121 15 H 1S 0.00000 0.05045 -0.05045 0.15674 -0.05614 122 2S 0.00000 0.21787 -0.21787 0.19172 0.06497 123 3PX 0.04303 0.07459 -0.04307 0.01232 -0.04008 124 3PY 0.04303 -0.04307 0.07459 -0.01232 -0.01947 125 3PZ 0.00000 -0.14039 0.14039 0.00762 -0.03030 126 16 H 1S -0.05045 -0.05045 0.00000 0.15674 -0.05614 127 2S -0.21787 -0.21787 0.00000 0.19172 0.06497 128 3PX -0.14039 -0.14039 0.00000 -0.00762 0.03030 129 3PY 0.07459 0.04307 0.04303 -0.01232 -0.01947 130 3PZ 0.04307 0.07459 -0.04303 -0.01232 0.04008 131 17 H 1S 0.05045 0.00000 0.05045 0.15674 -0.04357 132 2S 0.21787 0.00000 0.21787 0.19172 0.06277 133 3PX 0.07459 0.04303 0.04307 0.01232 -0.11436 134 3PY -0.14039 0.00000 -0.14039 0.00762 0.13027 135 3PZ -0.04307 0.04303 -0.07459 -0.01232 0.11436 76 77 78 79 80 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.61884 1.61884 1.63899 1.63899 1.69273 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.19217 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.58755 5 2PZ -0.19217 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.43580 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 2.28034 9 3PZ -0.43580 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.47759 -0.46462 0.00000 11 4YY 0.00000 0.00000 0.64117 -0.18130 0.00000 12 4ZZ 0.00000 0.00000 -0.16358 0.64591 0.00000 13 4XY 0.53529 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.13431 15 4YZ 0.00000 0.53529 0.00000 0.00000 0.00000 16 2 C 1S -0.00025 -0.00025 0.00000 0.00000 0.01079 17 2S -0.28464 -0.28464 0.00000 0.00000 -0.12554 18 2PX 0.06876 0.09782 0.02632 0.02560 0.14892 19 2PY 0.06876 0.06876 -0.03533 0.00999 0.09145 20 2PZ 0.09782 0.06876 0.00901 -0.03559 0.14892 21 3S 0.59436 0.59436 0.00000 0.00000 -0.76399 22 3PX -0.22412 -0.23501 0.06863 0.06676 0.30028 23 3PY -0.22412 -0.22412 -0.09213 0.02605 -0.38850 24 3PZ -0.23501 -0.22412 0.02351 -0.09282 0.30028 25 4XX 0.06159 -0.09629 -0.10203 -0.09926 -0.14260 26 4YY 0.06159 0.06159 0.13698 -0.03873 0.31991 27 4ZZ -0.09629 0.06159 -0.03495 0.13800 -0.14260 28 4XY 0.17728 0.14789 -0.02838 0.11205 0.00933 29 4XZ 0.14789 0.14789 0.11122 -0.03145 0.14850 30 4YZ 0.14789 0.17728 -0.08285 -0.08060 0.00933 31 3 H 1S 0.04357 0.05614 0.05041 -0.19905 0.14475 32 2S -0.06277 -0.06497 -0.02506 0.09896 0.15908 33 3PX 0.11436 -0.01947 0.00995 -0.12362 -0.00141 34 3PY 0.11436 0.04008 0.05009 -0.11345 0.11769 35 3PZ 0.13027 -0.03030 0.03960 -0.15635 0.03455 36 4 H 1S 0.05614 0.04357 0.14718 0.14318 0.14475 37 2S -0.06497 -0.06277 -0.07317 -0.07119 0.15908 38 3PX -0.03030 0.13027 0.11561 0.11247 0.03455 39 3PY 0.04008 0.11436 0.10208 0.07042 0.11769 40 3PZ -0.01947 0.11436 0.07321 0.10010 -0.00141 41 5 H 1S 0.05614 0.05614 -0.19759 0.05587 -0.14389 42 2S -0.06497 -0.06497 0.09823 -0.02778 -0.05473 43 3PX 0.04008 -0.01947 -0.12329 0.01335 -0.07000 44 3PY -0.03030 -0.03030 -0.15520 0.04388 -0.09986 45 3PZ -0.01947 0.04008 -0.11203 0.05319 -0.07000 46 6 C 1S -0.00025 0.00025 0.00000 0.00000 -0.01079 47 2S -0.28464 0.28464 0.00000 0.00000 0.12554 48 2PX -0.06876 0.09782 -0.02632 -0.02560 0.14892 49 2PY -0.06876 0.06876 0.03533 -0.00999 0.09145 50 2PZ 0.09782 -0.06876 0.00901 -0.03559 -0.14892 51 3S 0.59436 -0.59436 0.00000 0.00000 0.76399 52 3PX 0.22412 -0.23501 -0.06863 -0.06676 0.30028 53 3PY 0.22412 -0.22412 0.09213 -0.02605 -0.38850 54 3PZ -0.23501 0.22412 0.02351 -0.09282 -0.30028 55 4XX 0.06159 0.09629 -0.10203 -0.09926 0.14260 56 4YY 0.06159 -0.06159 0.13698 -0.03873 -0.31991 57 4ZZ -0.09629 -0.06159 -0.03495 0.13800 0.14260 58 4XY 0.17728 -0.14789 -0.02838 0.11205 -0.00933 59 4XZ -0.14789 0.14789 -0.11122 0.03145 0.14850 60 4YZ -0.14789 0.17728 0.08285 0.08060 0.00933 61 7 H 1S 0.05614 -0.05614 -0.19759 0.05587 0.14389 62 2S -0.06497 0.06497 0.09823 -0.02778 0.05473 63 3PX -0.04008 -0.01947 0.12329 -0.01335 -0.07000 64 3PY 0.03030 -0.03030 0.15520 -0.04388 -0.09986 65 3PZ -0.01947 -0.04008 -0.11203 0.05319 0.07000 66 8 H 1S 0.04357 -0.05614 0.05041 -0.19905 -0.14475 67 2S -0.06277 0.06497 -0.02506 0.09896 -0.15908 68 3PX -0.11436 -0.01947 -0.00995 0.12362 -0.00141 69 3PY -0.11436 0.04008 -0.05009 0.11345 0.11769 70 3PZ 0.13027 0.03030 0.03960 -0.15635 -0.03455 71 9 H 1S 0.05614 -0.04357 0.14718 0.14318 -0.14475 72 2S -0.06497 0.06277 -0.07317 -0.07119 -0.15908 73 3PX 0.03030 0.13027 -0.11561 -0.11247 0.03455 74 3PY -0.04008 0.11436 -0.10208 -0.07042 0.11769 75 3PZ -0.01947 -0.11436 0.07321 0.10010 0.00141 76 10 C 1S 0.00025 0.00025 0.00000 0.00000 0.01079 77 2S 0.28464 0.28464 0.00000 0.00000 -0.12554 78 2PX 0.06876 0.09782 -0.02632 -0.02560 -0.14892 79 2PY -0.06876 -0.06876 -0.03533 0.00999 0.09145 80 2PZ 0.09782 0.06876 -0.00901 0.03559 -0.14892 81 3S -0.59436 -0.59436 0.00000 0.00000 -0.76399 82 3PX -0.22412 -0.23501 -0.06863 -0.06676 -0.30028 83 3PY 0.22412 0.22412 -0.09213 0.02605 -0.38850 84 3PZ -0.23501 -0.22412 -0.02351 0.09282 -0.30028 85 4XX -0.06159 0.09629 -0.10203 -0.09926 -0.14260 86 4YY -0.06159 -0.06159 0.13698 -0.03873 0.31991 87 4ZZ 0.09629 -0.06159 -0.03495 0.13800 -0.14260 88 4XY 0.17728 0.14789 0.02838 -0.11205 -0.00933 89 4XZ -0.14789 -0.14789 0.11122 -0.03145 0.14850 90 4YZ 0.14789 0.17728 0.08285 0.08060 -0.00933 91 11 H 1S -0.05614 -0.04357 0.14718 0.14318 0.14475 92 2S 0.06497 0.06277 -0.07317 -0.07119 0.15908 93 3PX -0.03030 0.13027 -0.11561 -0.11247 -0.03455 94 3PY -0.04008 -0.11436 0.10208 0.07042 0.11769 95 3PZ -0.01947 0.11436 -0.07321 -0.10010 0.00141 96 12 H 1S -0.05614 -0.05614 -0.19759 0.05587 -0.14389 97 2S 0.06497 0.06497 0.09823 -0.02778 -0.05473 98 3PX 0.04008 -0.01947 0.12329 -0.01335 0.07000 99 3PY 0.03030 0.03030 -0.15520 0.04388 -0.09986 100 3PZ -0.01947 0.04008 0.11203 -0.05319 0.07000 101 13 H 1S -0.04357 -0.05614 0.05041 -0.19905 0.14475 102 2S 0.06277 0.06497 -0.02506 0.09896 0.15908 103 3PX 0.11436 -0.01947 -0.00995 0.12362 0.00141 104 3PY -0.11436 -0.04008 0.05009 -0.11345 0.11769 105 3PZ 0.13027 -0.03030 -0.03960 0.15635 -0.03455 106 14 C 1S 0.00025 -0.00025 0.00000 0.00000 -0.01079 107 2S 0.28464 -0.28464 0.00000 0.00000 0.12554 108 2PX -0.06876 0.09782 0.02632 0.02560 -0.14892 109 2PY 0.06876 -0.06876 0.03533 -0.00999 0.09145 110 2PZ 0.09782 -0.06876 -0.00901 0.03559 0.14892 111 3S -0.59436 0.59436 0.00000 0.00000 0.76399 112 3PX 0.22412 -0.23501 0.06863 0.06676 -0.30028 113 3PY -0.22412 0.22412 0.09213 -0.02605 -0.38850 114 3PZ -0.23501 0.22412 -0.02351 0.09282 0.30028 115 4XX -0.06159 -0.09629 -0.10203 -0.09926 0.14260 116 4YY -0.06159 0.06159 0.13698 -0.03873 -0.31991 117 4ZZ 0.09629 0.06159 -0.03495 0.13800 0.14260 118 4XY 0.17728 -0.14789 0.02838 -0.11205 0.00933 119 4XZ 0.14789 -0.14789 -0.11122 0.03145 0.14850 120 4YZ -0.14789 0.17728 -0.08285 -0.08060 -0.00933 121 15 H 1S -0.04357 0.05614 0.05041 -0.19905 -0.14475 122 2S 0.06277 -0.06497 -0.02506 0.09896 -0.15908 123 3PX -0.11436 -0.01947 0.00995 -0.12362 0.00141 124 3PY 0.11436 -0.04008 -0.05009 0.11345 0.11769 125 3PZ 0.13027 0.03030 -0.03960 0.15635 0.03455 126 16 H 1S -0.05614 0.04357 0.14718 0.14318 -0.14475 127 2S 0.06497 -0.06277 -0.07317 -0.07119 -0.15908 128 3PX 0.03030 0.13027 0.11561 0.11247 -0.03455 129 3PY 0.04008 -0.11436 -0.10208 -0.07042 0.11769 130 3PZ -0.01947 -0.11436 -0.07321 -0.10010 -0.00141 131 17 H 1S -0.05614 0.05614 -0.19759 0.05587 0.14389 132 2S 0.06497 -0.06497 0.09823 -0.02778 0.05473 133 3PX -0.04008 -0.01947 -0.12329 0.01335 0.07000 134 3PY -0.03030 0.03030 0.15520 -0.04388 -0.09986 135 3PZ -0.01947 -0.04008 0.11203 -0.05319 -0.07000 81 82 83 84 85 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69273 1.69273 1.82221 1.82221 1.82221 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.58755 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.58755 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 2.28034 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 2.28034 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.13431 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.13431 0.00000 0.00000 0.00000 16 2 C 1S 0.01079 0.01079 0.00000 0.00000 0.00000 17 2S -0.12554 -0.12554 0.00000 0.00000 0.00000 18 2PX 0.14892 0.09145 0.03940 0.00000 0.03940 19 2PY 0.14892 0.14892 0.00000 0.03940 -0.03940 20 2PZ 0.09145 0.14892 -0.03940 -0.03940 0.00000 21 3S -0.76399 -0.76399 0.00000 0.00000 0.00000 22 3PX 0.30028 -0.38850 -0.20903 0.00000 -0.20903 23 3PY 0.30028 0.30028 0.00000 -0.20903 0.20903 24 3PZ -0.38850 0.30028 0.20903 0.20903 0.00000 25 4XX -0.14260 0.31991 0.02546 0.00000 0.02546 26 4YY -0.14260 -0.14260 0.00000 0.02546 -0.02546 27 4ZZ 0.31991 -0.14260 -0.02546 -0.02546 0.00000 28 4XY 0.14850 0.00933 -0.11345 -0.11345 0.00000 29 4XZ 0.00933 0.00933 0.00000 0.11345 -0.11345 30 4YZ 0.00933 0.14850 0.11345 0.00000 0.11345 31 3 H 1S -0.14389 0.14475 0.12270 0.12270 0.00000 32 2S -0.05473 0.15908 0.06858 0.06858 0.00000 33 3PX -0.07000 0.11769 -0.13554 0.18758 0.22334 34 3PY -0.07000 -0.00141 0.18758 -0.13554 -0.22334 35 3PZ -0.09986 0.03455 -0.06284 -0.06284 0.00000 36 4 H 1S 0.14475 -0.14389 -0.12270 0.00000 -0.12270 37 2S 0.15908 -0.05473 -0.06858 0.00000 -0.06858 38 3PX 0.03455 -0.09986 0.06284 0.00000 0.06284 39 3PY -0.00141 -0.07000 -0.18758 0.22334 0.13554 40 3PZ 0.11769 -0.07000 0.13554 -0.22334 -0.18758 41 5 H 1S 0.14475 0.14475 0.00000 -0.12270 0.12270 42 2S 0.15908 0.15908 0.00000 -0.06858 0.06858 43 3PX -0.00141 0.11769 0.22334 -0.18758 -0.13554 44 3PY 0.03455 0.03455 0.00000 0.06284 -0.06284 45 3PZ 0.11769 -0.00141 -0.22334 0.13554 0.18758 46 6 C 1S 0.01079 -0.01079 0.00000 0.00000 0.00000 47 2S -0.12554 0.12554 0.00000 0.00000 0.00000 48 2PX -0.14892 0.09145 0.03940 0.00000 -0.03940 49 2PY -0.14892 0.14892 0.00000 0.03940 0.03940 50 2PZ 0.09145 -0.14892 0.03940 0.03940 0.00000 51 3S -0.76399 0.76399 0.00000 0.00000 0.00000 52 3PX -0.30028 -0.38850 -0.20903 0.00000 0.20903 53 3PY -0.30028 0.30028 0.00000 -0.20903 -0.20903 54 3PZ -0.38850 -0.30028 -0.20903 -0.20903 0.00000 55 4XX -0.14260 -0.31991 -0.02546 0.00000 0.02546 56 4YY -0.14260 0.14260 0.00000 -0.02546 -0.02546 57 4ZZ 0.31991 0.14260 0.02546 0.02546 0.00000 58 4XY 0.14850 -0.00933 0.11345 0.11345 0.00000 59 4XZ -0.00933 0.00933 0.00000 0.11345 0.11345 60 4YZ -0.00933 0.14850 0.11345 0.00000 -0.11345 61 7 H 1S 0.14475 -0.14475 0.00000 0.12270 0.12270 62 2S 0.15908 -0.15908 0.00000 0.06858 0.06858 63 3PX 0.00141 0.11769 0.22334 -0.18758 0.13554 64 3PY -0.03455 0.03455 0.00000 0.06284 0.06284 65 3PZ 0.11769 0.00141 0.22334 -0.13554 0.18758 66 8 H 1S -0.14389 -0.14475 -0.12270 -0.12270 0.00000 67 2S -0.05473 -0.15908 -0.06858 -0.06858 0.00000 68 3PX 0.07000 0.11769 -0.13554 0.18758 -0.22334 69 3PY 0.07000 -0.00141 0.18758 -0.13554 0.22334 70 3PZ -0.09986 -0.03455 0.06284 0.06284 0.00000 71 9 H 1S 0.14475 0.14389 0.12270 0.00000 -0.12270 72 2S 0.15908 0.05473 0.06858 0.00000 -0.06858 73 3PX -0.03455 -0.09986 0.06284 0.00000 -0.06284 74 3PY 0.00141 -0.07000 -0.18758 0.22334 -0.13554 75 3PZ 0.11769 0.07000 -0.13554 0.22334 -0.18758 76 10 C 1S -0.01079 -0.01079 0.00000 0.00000 0.00000 77 2S 0.12554 0.12554 0.00000 0.00000 0.00000 78 2PX 0.14892 0.09145 -0.03940 0.00000 0.03940 79 2PY -0.14892 -0.14892 0.00000 -0.03940 0.03940 80 2PZ 0.09145 0.14892 0.03940 -0.03940 0.00000 81 3S 0.76399 0.76399 0.00000 0.00000 0.00000 82 3PX 0.30028 -0.38850 0.20903 0.00000 -0.20903 83 3PY -0.30028 -0.30028 0.00000 0.20903 -0.20903 84 3PZ -0.38850 0.30028 -0.20903 0.20903 0.00000 85 4XX 0.14260 -0.31991 0.02546 0.00000 -0.02546 86 4YY 0.14260 0.14260 0.00000 -0.02546 0.02546 87 4ZZ -0.31991 0.14260 -0.02546 0.02546 0.00000 88 4XY 0.14850 0.00933 0.11345 -0.11345 0.00000 89 4XZ -0.00933 -0.00933 0.00000 -0.11345 0.11345 90 4YZ 0.00933 0.14850 -0.11345 0.00000 0.11345 91 11 H 1S -0.14475 0.14389 -0.12270 0.00000 0.12270 92 2S -0.15908 0.05473 -0.06858 0.00000 0.06858 93 3PX 0.03455 -0.09986 -0.06284 0.00000 0.06284 94 3PY 0.00141 0.07000 -0.18758 -0.22334 -0.13554 95 3PZ 0.11769 -0.07000 -0.13554 -0.22334 -0.18758 96 12 H 1S -0.14475 -0.14475 0.00000 0.12270 -0.12270 97 2S -0.15908 -0.15908 0.00000 0.06858 -0.06858 98 3PX -0.00141 0.11769 -0.22334 -0.18758 -0.13554 99 3PY -0.03455 -0.03455 0.00000 -0.06284 0.06284 100 3PZ 0.11769 -0.00141 0.22334 0.13554 0.18758 101 13 H 1S 0.14389 -0.14475 0.12270 -0.12270 0.00000 102 2S 0.05473 -0.15908 0.06858 -0.06858 0.00000 103 3PX -0.07000 0.11769 0.13554 0.18758 0.22334 104 3PY 0.07000 0.00141 0.18758 0.13554 0.22334 105 3PZ -0.09986 0.03455 0.06284 -0.06284 0.00000 106 14 C 1S -0.01079 0.01079 0.00000 0.00000 0.00000 107 2S 0.12554 -0.12554 0.00000 0.00000 0.00000 108 2PX -0.14892 0.09145 -0.03940 0.00000 -0.03940 109 2PY 0.14892 -0.14892 0.00000 -0.03940 -0.03940 110 2PZ 0.09145 -0.14892 -0.03940 0.03940 0.00000 111 3S 0.76399 -0.76399 0.00000 0.00000 0.00000 112 3PX -0.30028 -0.38850 0.20903 0.00000 0.20903 113 3PY 0.30028 -0.30028 0.00000 0.20903 0.20903 114 3PZ -0.38850 -0.30028 0.20903 -0.20903 0.00000 115 4XX 0.14260 0.31991 -0.02546 0.00000 -0.02546 116 4YY 0.14260 -0.14260 0.00000 0.02546 0.02546 117 4ZZ -0.31991 -0.14260 0.02546 -0.02546 0.00000 118 4XY 0.14850 -0.00933 -0.11345 0.11345 0.00000 119 4XZ 0.00933 -0.00933 0.00000 -0.11345 -0.11345 120 4YZ -0.00933 0.14850 -0.11345 0.00000 -0.11345 121 15 H 1S 0.14389 0.14475 -0.12270 0.12270 0.00000 122 2S 0.05473 0.15908 -0.06858 0.06858 0.00000 123 3PX 0.07000 0.11769 0.13554 0.18758 -0.22334 124 3PY -0.07000 0.00141 0.18758 0.13554 -0.22334 125 3PZ -0.09986 -0.03455 -0.06284 0.06284 0.00000 126 16 H 1S -0.14475 -0.14389 0.12270 0.00000 0.12270 127 2S -0.15908 -0.05473 0.06858 0.00000 0.06858 128 3PX -0.03455 -0.09986 -0.06284 0.00000 -0.06284 129 3PY -0.00141 0.07000 -0.18758 -0.22334 0.13554 130 3PZ 0.11769 0.07000 0.13554 0.22334 -0.18758 131 17 H 1S -0.14475 0.14475 0.00000 -0.12270 -0.12270 132 2S -0.15908 0.15908 0.00000 -0.06858 -0.06858 133 3PX 0.00141 0.11769 -0.22334 -0.18758 0.13554 134 3PY 0.03455 -0.03455 0.00000 -0.06284 -0.06284 135 3PZ 0.11769 0.00141 -0.22334 -0.13554 0.18758 86 87 88 89 90 (A2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.83657 1.86844 1.86844 1.86844 1.90599 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.20262 2 2S 0.00000 0.00000 0.00000 0.00000 -0.43594 3 2PX 0.00000 0.00000 0.00000 -0.16992 0.00000 4 2PY 0.00000 -0.16992 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.16992 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 4.27719 7 3PX 0.00000 0.00000 0.00000 0.51287 0.00000 8 3PY 0.00000 0.51287 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.51287 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.23382 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.23382 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.23382 13 4XY 0.00000 0.00000 0.01271 0.00000 0.00000 14 4XZ 0.00000 0.01271 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01271 0.00000 16 2 C 1S 0.00000 0.01500 0.01500 0.01500 0.01772 17 2S 0.00000 -0.01703 -0.01703 -0.01703 0.04358 18 2PX 0.00000 0.07108 0.07108 -0.05168 0.07740 19 2PY 0.00000 -0.05168 0.07108 0.07108 0.07740 20 2PZ 0.00000 0.07108 -0.05168 0.07108 0.07740 21 3S 0.00000 -0.28315 -0.28315 -0.28315 -0.97642 22 3PX 0.00000 -0.02929 -0.02929 0.24691 0.37583 23 3PY 0.00000 0.24691 -0.02929 -0.02929 0.37583 24 3PZ 0.00000 -0.02929 0.24691 -0.02929 0.37583 25 4XX 0.00000 -0.02149 -0.02149 0.11311 -0.01855 26 4YY 0.00000 0.11311 -0.02149 -0.02149 -0.01855 27 4ZZ 0.00000 -0.02149 0.11311 -0.02149 -0.01855 28 4XY 0.00000 0.18683 -0.22284 0.18683 -0.27732 29 4XZ 0.00000 -0.22284 0.18683 0.18683 -0.27732 30 4YZ 0.00000 0.18683 0.18683 -0.22284 -0.27732 31 3 H 1S 0.00000 -0.08557 0.29820 -0.08557 -0.04243 32 2S 0.00000 -0.01627 -0.03136 -0.01627 0.09719 33 3PX 0.20555 0.04257 0.03658 -0.07149 -0.08700 34 3PY -0.20555 -0.07149 0.03658 0.04257 -0.08700 35 3PZ 0.00000 0.08940 -0.22254 0.08940 -0.05746 36 4 H 1S 0.00000 -0.08557 -0.08557 0.29820 -0.04243 37 2S 0.00000 -0.01627 -0.01627 -0.03136 0.09719 38 3PX 0.00000 0.08940 0.08940 -0.22254 -0.05746 39 3PY 0.20555 -0.07149 0.04257 0.03658 -0.08700 40 3PZ -0.20555 0.04257 -0.07149 0.03658 -0.08700 41 5 H 1S 0.00000 0.29820 -0.08557 -0.08557 -0.04243 42 2S 0.00000 -0.03136 -0.01627 -0.01627 0.09719 43 3PX -0.20555 0.03658 0.04257 -0.07149 -0.08700 44 3PY 0.00000 -0.22254 0.08940 0.08940 -0.05746 45 3PZ 0.20555 0.03658 -0.07149 0.04257 -0.08700 46 6 C 1S 0.00000 -0.01500 0.01500 -0.01500 0.01772 47 2S 0.00000 0.01703 -0.01703 0.01703 0.04358 48 2PX 0.00000 0.07108 -0.07108 -0.05168 -0.07740 49 2PY 0.00000 -0.05168 -0.07108 0.07108 -0.07740 50 2PZ 0.00000 -0.07108 -0.05168 -0.07108 0.07740 51 3S 0.00000 0.28315 -0.28315 0.28315 -0.97642 52 3PX 0.00000 -0.02929 0.02929 0.24691 -0.37583 53 3PY 0.00000 0.24691 0.02929 -0.02929 -0.37583 54 3PZ 0.00000 0.02929 0.24691 0.02929 0.37583 55 4XX 0.00000 0.02149 -0.02149 -0.11311 -0.01855 56 4YY 0.00000 -0.11311 -0.02149 0.02149 -0.01855 57 4ZZ 0.00000 0.02149 0.11311 0.02149 -0.01855 58 4XY 0.00000 -0.18683 -0.22284 -0.18683 -0.27732 59 4XZ 0.00000 -0.22284 -0.18683 0.18683 0.27732 60 4YZ 0.00000 0.18683 -0.18683 -0.22284 0.27732 61 7 H 1S 0.00000 -0.29820 -0.08557 0.08557 -0.04243 62 2S 0.00000 0.03136 -0.01627 0.01627 0.09719 63 3PX 0.20555 0.03658 -0.04257 -0.07149 0.08700 64 3PY 0.00000 -0.22254 -0.08940 0.08940 0.05746 65 3PZ 0.20555 -0.03658 -0.07149 -0.04257 -0.08700 66 8 H 1S 0.00000 0.08557 0.29820 0.08557 -0.04243 67 2S 0.00000 0.01627 -0.03136 0.01627 0.09719 68 3PX -0.20555 0.04257 -0.03658 -0.07149 0.08700 69 3PY 0.20555 -0.07149 -0.03658 0.04257 0.08700 70 3PZ 0.00000 -0.08940 -0.22254 -0.08940 -0.05746 71 9 H 1S 0.00000 0.08557 -0.08557 -0.29820 -0.04243 72 2S 0.00000 0.01627 -0.01627 0.03136 0.09719 73 3PX 0.00000 0.08940 -0.08940 -0.22254 0.05746 74 3PY -0.20555 -0.07149 -0.04257 0.03658 0.08700 75 3PZ -0.20555 -0.04257 -0.07149 -0.03658 -0.08700 76 10 C 1S 0.00000 0.01500 -0.01500 -0.01500 0.01772 77 2S 0.00000 -0.01703 0.01703 0.01703 0.04358 78 2PX 0.00000 -0.07108 0.07108 -0.05168 -0.07740 79 2PY 0.00000 -0.05168 -0.07108 -0.07108 0.07740 80 2PZ 0.00000 -0.07108 -0.05168 0.07108 -0.07740 81 3S 0.00000 -0.28315 0.28315 0.28315 -0.97642 82 3PX 0.00000 0.02929 -0.02929 0.24691 -0.37583 83 3PY 0.00000 0.24691 0.02929 0.02929 0.37583 84 3PZ 0.00000 0.02929 0.24691 -0.02929 -0.37583 85 4XX 0.00000 -0.02149 0.02149 -0.11311 -0.01855 86 4YY 0.00000 0.11311 0.02149 0.02149 -0.01855 87 4ZZ 0.00000 -0.02149 -0.11311 0.02149 -0.01855 88 4XY 0.00000 -0.18683 -0.22284 0.18683 0.27732 89 4XZ 0.00000 -0.22284 -0.18683 -0.18683 -0.27732 90 4YZ 0.00000 -0.18683 0.18683 -0.22284 0.27732 91 11 H 1S 0.00000 -0.08557 0.08557 -0.29820 -0.04243 92 2S 0.00000 -0.01627 0.01627 0.03136 0.09719 93 3PX 0.00000 -0.08940 0.08940 -0.22254 0.05746 94 3PY 0.20555 -0.07149 -0.04257 -0.03658 -0.08700 95 3PZ 0.20555 -0.04257 -0.07149 0.03658 0.08700 96 12 H 1S 0.00000 0.29820 0.08557 0.08557 -0.04243 97 2S 0.00000 -0.03136 0.01627 0.01627 0.09719 98 3PX 0.20555 -0.03658 0.04257 -0.07149 0.08700 99 3PY 0.00000 -0.22254 -0.08940 -0.08940 -0.05746 100 3PZ -0.20555 -0.03658 -0.07149 0.04257 0.08700 101 13 H 1S 0.00000 -0.08557 -0.29820 0.08557 -0.04243 102 2S 0.00000 -0.01627 0.03136 0.01627 0.09719 103 3PX -0.20555 -0.04257 0.03658 -0.07149 0.08700 104 3PY -0.20555 -0.07149 -0.03658 -0.04257 -0.08700 105 3PZ 0.00000 -0.08940 -0.22254 0.08940 0.05746 106 14 C 1S 0.00000 -0.01500 -0.01500 0.01500 0.01772 107 2S 0.00000 0.01703 0.01703 -0.01703 0.04358 108 2PX 0.00000 -0.07108 -0.07108 -0.05168 0.07740 109 2PY 0.00000 -0.05168 0.07108 -0.07108 -0.07740 110 2PZ 0.00000 0.07108 -0.05168 -0.07108 -0.07740 111 3S 0.00000 0.28315 0.28315 -0.28315 -0.97642 112 3PX 0.00000 0.02929 0.02929 0.24691 0.37583 113 3PY 0.00000 0.24691 -0.02929 0.02929 -0.37583 114 3PZ 0.00000 -0.02929 0.24691 0.02929 -0.37583 115 4XX 0.00000 0.02149 0.02149 0.11311 -0.01855 116 4YY 0.00000 -0.11311 0.02149 -0.02149 -0.01855 117 4ZZ 0.00000 0.02149 -0.11311 -0.02149 -0.01855 118 4XY 0.00000 0.18683 -0.22284 -0.18683 0.27732 119 4XZ 0.00000 -0.22284 0.18683 -0.18683 0.27732 120 4YZ 0.00000 -0.18683 -0.18683 -0.22284 -0.27732 121 15 H 1S 0.00000 0.08557 -0.29820 -0.08557 -0.04243 122 2S 0.00000 0.01627 0.03136 -0.01627 0.09719 123 3PX 0.20555 -0.04257 -0.03658 -0.07149 -0.08700 124 3PY 0.20555 -0.07149 0.03658 -0.04257 0.08700 125 3PZ 0.00000 0.08940 -0.22254 -0.08940 0.05746 126 16 H 1S 0.00000 0.08557 0.08557 0.29820 -0.04243 127 2S 0.00000 0.01627 0.01627 -0.03136 0.09719 128 3PX 0.00000 -0.08940 -0.08940 -0.22254 -0.05746 129 3PY -0.20555 -0.07149 0.04257 -0.03658 0.08700 130 3PZ 0.20555 0.04257 -0.07149 -0.03658 0.08700 131 17 H 1S 0.00000 -0.29820 0.08557 -0.08557 -0.04243 132 2S 0.00000 0.03136 0.01627 -0.01627 0.09719 133 3PX -0.20555 -0.03658 -0.04257 -0.07149 -0.08700 134 3PY 0.00000 -0.22254 0.08940 -0.08940 0.05746 135 3PZ -0.20555 0.03658 -0.07149 -0.04257 0.08700 91 92 93 94 95 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 1.91309 1.91309 1.91309 1.92356 1.92356 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.07500 0.04560 11 4YY 0.00000 0.00000 0.00000 0.00199 -0.08775 12 4ZZ 0.00000 0.00000 0.00000 -0.07699 0.04215 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.08107 -0.08107 0.00000 -0.07203 -0.04379 19 2PY 0.00000 0.08107 -0.08107 -0.00191 0.08428 20 2PZ 0.08107 0.00000 0.08107 0.07394 -0.04048 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.41556 0.41556 0.00000 0.20816 0.12655 23 3PY 0.00000 -0.41556 0.41556 0.00552 -0.24355 24 3PZ -0.41556 0.00000 -0.41556 -0.21368 0.11699 25 4XX -0.06984 -0.06984 0.00000 -0.05539 -0.03368 26 4YY 0.00000 0.06984 -0.06984 -0.00147 0.06481 27 4ZZ 0.06984 0.00000 0.06984 0.05686 -0.03113 28 4XY 0.21438 0.00000 0.21438 0.18839 -0.10315 29 4XZ 0.00000 0.21438 -0.21438 -0.00487 0.21473 30 4YZ -0.21438 -0.21438 0.00000 -0.18352 -0.11158 31 3 H 1S -0.29288 0.00000 -0.29288 -0.19491 0.10672 32 2S -0.03564 0.00000 -0.03564 -0.00508 0.00278 33 3PX -0.18187 0.01737 0.08644 -0.06201 -0.10081 34 3PY 0.08644 -0.01737 -0.18187 0.05152 0.10655 35 3PZ 0.12248 0.00000 0.12248 0.23204 -0.12705 36 4 H 1S 0.29288 0.29288 0.00000 0.18988 0.11544 37 2S 0.03564 0.03564 0.00000 0.00495 0.00301 38 3PX -0.12248 -0.12248 0.00000 -0.22604 -0.13743 39 3PY -0.08644 0.18187 0.01737 -0.05630 0.10411 40 3PZ 0.18187 -0.08644 -0.01737 0.06651 -0.09790 41 5 H 1S 0.00000 -0.29288 0.29288 0.00503 -0.22216 42 2S 0.00000 -0.03564 0.03564 0.00013 -0.00579 43 3PX 0.01737 -0.18187 -0.08644 -0.11804 -0.00866 44 3PY 0.00000 0.12248 -0.12248 -0.00599 0.26447 45 3PZ -0.01737 0.08644 0.18187 0.11831 -0.00330 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.08107 0.08107 0.00000 0.07203 0.04379 49 2PY 0.00000 -0.08107 -0.08107 0.00191 -0.08428 50 2PZ -0.08107 0.00000 -0.08107 0.07394 -0.04048 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.41556 -0.41556 0.00000 -0.20816 -0.12655 53 3PY 0.00000 0.41556 0.41556 -0.00552 0.24355 54 3PZ 0.41556 0.00000 0.41556 -0.21368 0.11699 55 4XX 0.06984 -0.06984 0.00000 -0.05539 -0.03368 56 4YY 0.00000 0.06984 0.06984 -0.00147 0.06481 57 4ZZ -0.06984 0.00000 -0.06984 0.05686 -0.03113 58 4XY -0.21438 0.00000 -0.21438 0.18839 -0.10315 59 4XZ 0.00000 -0.21438 -0.21438 0.00487 -0.21473 60 4YZ -0.21438 0.21438 0.00000 0.18352 0.11158 61 7 H 1S 0.00000 -0.29288 -0.29288 0.00503 -0.22216 62 2S 0.00000 -0.03564 -0.03564 0.00013 -0.00579 63 3PX 0.01737 0.18187 -0.08644 0.11804 0.00866 64 3PY 0.00000 -0.12248 -0.12248 0.00599 -0.26447 65 3PZ 0.01737 0.08644 -0.18187 0.11831 -0.00330 66 8 H 1S 0.29288 0.00000 0.29288 -0.19491 0.10672 67 2S 0.03564 0.00000 0.03564 -0.00508 0.00278 68 3PX -0.18187 -0.01737 0.08644 0.06201 0.10081 69 3PY 0.08644 0.01737 -0.18187 -0.05152 -0.10655 70 3PZ -0.12248 0.00000 -0.12248 0.23204 -0.12705 71 9 H 1S -0.29288 0.29288 0.00000 0.18988 0.11544 72 2S -0.03564 0.03564 0.00000 0.00495 0.00301 73 3PX -0.12248 0.12248 0.00000 0.22604 0.13743 74 3PY -0.08644 -0.18187 0.01737 0.05630 -0.10411 75 3PZ -0.18187 -0.08644 0.01737 0.06651 -0.09790 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.08107 -0.08107 0.00000 0.07203 0.04379 79 2PY 0.00000 -0.08107 0.08107 -0.00191 0.08428 80 2PZ -0.08107 0.00000 0.08107 -0.07394 0.04048 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX -0.41556 0.41556 0.00000 -0.20816 -0.12655 83 3PY 0.00000 0.41556 -0.41556 0.00552 -0.24355 84 3PZ 0.41556 0.00000 -0.41556 0.21368 -0.11699 85 4XX -0.06984 0.06984 0.00000 -0.05539 -0.03368 86 4YY 0.00000 -0.06984 0.06984 -0.00147 0.06481 87 4ZZ 0.06984 0.00000 -0.06984 0.05686 -0.03113 88 4XY -0.21438 0.00000 0.21438 -0.18839 0.10315 89 4XZ 0.00000 -0.21438 0.21438 -0.00487 0.21473 90 4YZ 0.21438 -0.21438 0.00000 0.18352 0.11158 91 11 H 1S 0.29288 -0.29288 0.00000 0.18988 0.11544 92 2S 0.03564 -0.03564 0.00000 0.00495 0.00301 93 3PX 0.12248 -0.12248 0.00000 0.22604 0.13743 94 3PY -0.08644 -0.18187 -0.01737 -0.05630 0.10411 95 3PZ -0.18187 -0.08644 -0.01737 -0.06651 0.09790 96 12 H 1S 0.00000 0.29288 -0.29288 0.00503 -0.22216 97 2S 0.00000 0.03564 -0.03564 0.00013 -0.00579 98 3PX -0.01737 -0.18187 -0.08644 0.11804 0.00866 99 3PY 0.00000 -0.12248 0.12248 -0.00599 0.26447 100 3PZ 0.01737 0.08644 0.18187 -0.11831 0.00330 101 13 H 1S -0.29288 0.00000 0.29288 -0.19491 0.10672 102 2S -0.03564 0.00000 0.03564 -0.00508 0.00278 103 3PX 0.18187 0.01737 0.08644 0.06201 0.10081 104 3PY 0.08644 0.01737 0.18187 0.05152 0.10655 105 3PZ -0.12248 0.00000 0.12248 -0.23204 0.12705 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.08107 0.08107 0.00000 -0.07203 -0.04379 109 2PY 0.00000 0.08107 0.08107 0.00191 -0.08428 110 2PZ 0.08107 0.00000 -0.08107 -0.07394 0.04048 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -0.41556 -0.41556 0.00000 0.20816 0.12655 113 3PY 0.00000 -0.41556 -0.41556 -0.00552 0.24355 114 3PZ -0.41556 0.00000 0.41556 0.21368 -0.11699 115 4XX 0.06984 0.06984 0.00000 -0.05539 -0.03368 116 4YY 0.00000 -0.06984 -0.06984 -0.00147 0.06481 117 4ZZ -0.06984 0.00000 0.06984 0.05686 -0.03113 118 4XY 0.21438 0.00000 -0.21438 -0.18839 0.10315 119 4XZ 0.00000 0.21438 0.21438 0.00487 -0.21473 120 4YZ 0.21438 0.21438 0.00000 -0.18352 -0.11158 121 15 H 1S 0.29288 0.00000 -0.29288 -0.19491 0.10672 122 2S 0.03564 0.00000 -0.03564 -0.00508 0.00278 123 3PX 0.18187 -0.01737 0.08644 -0.06201 -0.10081 124 3PY 0.08644 -0.01737 0.18187 -0.05152 -0.10655 125 3PZ 0.12248 0.00000 -0.12248 -0.23204 0.12705 126 16 H 1S -0.29288 -0.29288 0.00000 0.18988 0.11544 127 2S -0.03564 -0.03564 0.00000 0.00495 0.00301 128 3PX 0.12248 0.12248 0.00000 -0.22604 -0.13743 129 3PY -0.08644 0.18187 -0.01737 0.05630 -0.10411 130 3PZ 0.18187 -0.08644 0.01737 -0.06651 0.09790 131 17 H 1S 0.00000 0.29288 0.29288 0.00503 -0.22216 132 2S 0.00000 0.03564 0.03564 0.00013 -0.00579 133 3PX -0.01737 0.18187 -0.08644 -0.11804 -0.00866 134 3PY 0.00000 0.12248 0.12248 0.00599 -0.26447 135 3PZ -0.01737 0.08644 -0.18187 -0.11831 0.00330 96 97 98 99 100 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 2.10490 2.10490 2.10490 2.21814 2.21814 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.03738 0.00000 0.00000 4 2PY 0.00000 0.03738 0.00000 0.00000 0.00000 5 2PZ 0.03738 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.48616 0.00000 0.00000 8 3PY 0.00000 1.48616 0.00000 0.00000 0.00000 9 3PZ 1.48616 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.45560 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.45560 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.45560 0.00000 0.00000 16 2 C 1S 0.02153 0.02153 0.02153 0.00000 0.00000 17 2S -0.15427 -0.15427 -0.15427 0.00000 0.00000 18 2PX 0.12193 0.12193 0.04290 -0.02479 -0.02479 19 2PY 0.12193 0.04290 0.12193 0.02479 0.00000 20 2PZ 0.04290 0.12193 0.12193 0.00000 0.02479 21 3S -0.46430 -0.46430 -0.46430 0.00000 0.00000 22 3PX 0.38666 0.38666 0.04470 0.36659 0.36659 23 3PY 0.38666 0.04470 0.38666 -0.36659 0.00000 24 3PZ 0.04470 0.38666 0.38666 0.00000 -0.36659 25 4XX -0.11208 -0.11208 0.24773 -0.20752 -0.20752 26 4YY -0.11208 0.24773 -0.11208 0.20752 0.00000 27 4ZZ 0.24773 -0.11208 -0.11208 0.00000 0.20752 28 4XY -0.21906 -0.06267 -0.06267 0.00000 -0.14443 29 4XZ -0.06267 -0.21906 -0.06267 -0.14443 0.00000 30 4YZ -0.06267 -0.06267 -0.21906 0.14443 0.14443 31 3 H 1S -0.01203 -0.01156 -0.01156 0.00000 0.03237 32 2S -0.16276 0.04344 0.04344 0.00000 -0.31589 33 3PX 0.05823 -0.22428 -0.06528 -0.11903 0.09610 34 3PY 0.05823 -0.06528 -0.22428 0.11903 0.20769 35 3PZ 0.07216 -0.16428 -0.16428 0.00000 0.22243 36 4 H 1S -0.01156 -0.01156 -0.01203 -0.03237 -0.03237 37 2S 0.04344 0.04344 -0.16276 0.31589 0.31589 38 3PX -0.16428 -0.16428 0.07216 -0.22243 -0.22243 39 3PY -0.22428 -0.06528 0.05823 -0.09610 -0.20769 40 3PZ -0.06528 -0.22428 0.05823 -0.20769 -0.09610 41 5 H 1S -0.01156 -0.01203 -0.01156 0.03237 0.00000 42 2S 0.04344 -0.16276 0.04344 -0.31589 0.00000 43 3PX -0.22428 0.05823 -0.06528 0.09610 -0.11903 44 3PY -0.16428 0.07216 -0.16428 0.22243 0.00000 45 3PZ -0.06528 0.05823 -0.22428 0.20769 0.11903 46 6 C 1S 0.02153 -0.02153 -0.02153 0.00000 0.00000 47 2S -0.15427 0.15427 0.15427 0.00000 0.00000 48 2PX -0.12193 0.12193 0.04290 0.02479 -0.02479 49 2PY -0.12193 0.04290 0.12193 -0.02479 0.00000 50 2PZ 0.04290 -0.12193 -0.12193 0.00000 -0.02479 51 3S -0.46430 0.46430 0.46430 0.00000 0.00000 52 3PX -0.38666 0.38666 0.04470 -0.36659 0.36659 53 3PY -0.38666 0.04470 0.38666 0.36659 0.00000 54 3PZ 0.04470 -0.38666 -0.38666 0.00000 0.36659 55 4XX -0.11208 0.11208 -0.24773 -0.20752 0.20752 56 4YY -0.11208 -0.24773 0.11208 0.20752 0.00000 57 4ZZ 0.24773 0.11208 0.11208 0.00000 -0.20752 58 4XY -0.21906 0.06267 0.06267 0.00000 0.14443 59 4XZ 0.06267 -0.21906 -0.06267 0.14443 0.00000 60 4YZ 0.06267 -0.06267 -0.21906 -0.14443 0.14443 61 7 H 1S -0.01156 0.01203 0.01156 0.03237 0.00000 62 2S 0.04344 0.16276 -0.04344 -0.31589 0.00000 63 3PX 0.22428 0.05823 -0.06528 -0.09610 -0.11903 64 3PY 0.16428 0.07216 -0.16428 -0.22243 0.00000 65 3PZ -0.06528 -0.05823 0.22428 0.20769 -0.11903 66 8 H 1S -0.01203 0.01156 0.01156 0.00000 -0.03237 67 2S -0.16276 -0.04344 -0.04344 0.00000 0.31589 68 3PX -0.05823 -0.22428 -0.06528 0.11903 0.09610 69 3PY -0.05823 -0.06528 -0.22428 -0.11903 0.20769 70 3PZ 0.07216 0.16428 0.16428 0.00000 -0.22243 71 9 H 1S -0.01156 0.01156 0.01203 -0.03237 0.03237 72 2S 0.04344 -0.04344 0.16276 0.31589 -0.31589 73 3PX 0.16428 -0.16428 0.07216 0.22243 -0.22243 74 3PY 0.22428 -0.06528 0.05823 0.09610 -0.20769 75 3PZ -0.06528 0.22428 -0.05823 -0.20769 0.09610 76 10 C 1S -0.02153 0.02153 -0.02153 0.00000 0.00000 77 2S 0.15427 -0.15427 0.15427 0.00000 0.00000 78 2PX 0.12193 -0.12193 0.04290 -0.02479 0.02479 79 2PY -0.12193 0.04290 -0.12193 -0.02479 0.00000 80 2PZ 0.04290 -0.12193 0.12193 0.00000 -0.02479 81 3S 0.46430 -0.46430 0.46430 0.00000 0.00000 82 3PX 0.38666 -0.38666 0.04470 0.36659 -0.36659 83 3PY -0.38666 0.04470 -0.38666 0.36659 0.00000 84 3PZ 0.04470 -0.38666 0.38666 0.00000 0.36659 85 4XX 0.11208 -0.11208 -0.24773 0.20752 -0.20752 86 4YY 0.11208 0.24773 0.11208 -0.20752 0.00000 87 4ZZ -0.24773 -0.11208 0.11208 0.00000 0.20752 88 4XY -0.21906 0.06267 -0.06267 0.00000 0.14443 89 4XZ 0.06267 -0.21906 0.06267 0.14443 0.00000 90 4YZ -0.06267 0.06267 -0.21906 0.14443 -0.14443 91 11 H 1S 0.01156 -0.01156 0.01203 0.03237 -0.03237 92 2S -0.04344 0.04344 0.16276 -0.31589 0.31589 93 3PX -0.16428 0.16428 0.07216 -0.22243 0.22243 94 3PY 0.22428 -0.06528 -0.05823 0.09610 -0.20769 95 3PZ -0.06528 0.22428 0.05823 -0.20769 0.09610 96 12 H 1S 0.01156 -0.01203 0.01156 -0.03237 0.00000 97 2S -0.04344 -0.16276 -0.04344 0.31589 0.00000 98 3PX -0.22428 -0.05823 -0.06528 0.09610 0.11903 99 3PY 0.16428 0.07216 0.16428 -0.22243 0.00000 100 3PZ -0.06528 -0.05823 -0.22428 0.20769 -0.11903 101 13 H 1S 0.01203 -0.01156 0.01156 0.00000 0.03237 102 2S 0.16276 0.04344 -0.04344 0.00000 -0.31589 103 3PX 0.05823 0.22428 -0.06528 -0.11903 -0.09610 104 3PY -0.05823 -0.06528 0.22428 -0.11903 0.20769 105 3PZ 0.07216 0.16428 -0.16428 0.00000 -0.22243 106 14 C 1S -0.02153 -0.02153 0.02153 0.00000 0.00000 107 2S 0.15427 0.15427 -0.15427 0.00000 0.00000 108 2PX -0.12193 -0.12193 0.04290 0.02479 0.02479 109 2PY 0.12193 0.04290 -0.12193 0.02479 0.00000 110 2PZ 0.04290 0.12193 -0.12193 0.00000 0.02479 111 3S 0.46430 0.46430 -0.46430 0.00000 0.00000 112 3PX -0.38666 -0.38666 0.04470 -0.36659 -0.36659 113 3PY 0.38666 0.04470 -0.38666 -0.36659 0.00000 114 3PZ 0.04470 0.38666 -0.38666 0.00000 -0.36659 115 4XX 0.11208 0.11208 0.24773 0.20752 0.20752 116 4YY 0.11208 -0.24773 -0.11208 -0.20752 0.00000 117 4ZZ -0.24773 0.11208 -0.11208 0.00000 -0.20752 118 4XY -0.21906 -0.06267 0.06267 0.00000 -0.14443 119 4XZ -0.06267 -0.21906 0.06267 -0.14443 0.00000 120 4YZ 0.06267 0.06267 -0.21906 -0.14443 -0.14443 121 15 H 1S 0.01203 0.01156 -0.01156 0.00000 -0.03237 122 2S 0.16276 -0.04344 0.04344 0.00000 0.31589 123 3PX -0.05823 0.22428 -0.06528 0.11903 -0.09610 124 3PY 0.05823 -0.06528 0.22428 0.11903 0.20769 125 3PZ 0.07216 -0.16428 0.16428 0.00000 0.22243 126 16 H 1S 0.01156 0.01156 -0.01203 0.03237 0.03237 127 2S -0.04344 -0.04344 -0.16276 -0.31589 -0.31589 128 3PX 0.16428 0.16428 0.07216 0.22243 0.22243 129 3PY -0.22428 -0.06528 -0.05823 -0.09610 -0.20769 130 3PZ -0.06528 -0.22428 -0.05823 -0.20769 -0.09610 131 17 H 1S 0.01156 0.01203 -0.01156 -0.03237 0.00000 132 2S -0.04344 0.16276 0.04344 0.31589 0.00000 133 3PX 0.22428 -0.05823 -0.06528 -0.09610 0.11903 134 3PY -0.16428 0.07216 0.16428 0.22243 0.00000 135 3PZ -0.06528 0.05823 0.22428 0.20769 0.11903 101 102 103 104 105 (T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21814 2.40710 2.40710 2.44136 2.44136 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.08572 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08572 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.71791 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.71791 10 4XX 0.00000 -0.08614 0.54023 0.00000 0.00000 11 4YY 0.00000 0.51092 -0.19551 0.00000 0.00000 12 4ZZ 0.00000 -0.42478 -0.34471 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.60861 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.60861 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.03646 -0.03646 17 2S 0.00000 0.00000 0.00000 -0.36445 -0.36445 18 2PX 0.00000 0.01622 -0.10175 -0.01292 -0.04689 19 2PY -0.02479 -0.09623 0.03682 -0.04689 -0.04689 20 2PZ 0.02479 0.08001 0.06493 -0.04689 -0.01292 21 3S 0.00000 0.00000 0.00000 1.11469 1.11469 22 3PX 0.00000 0.03537 -0.22184 -0.78779 -0.18063 23 3PY 0.36659 -0.20980 0.08029 -0.18063 -0.18063 24 3PZ -0.36659 0.17443 0.14155 -0.18063 -0.78779 25 4XX 0.00000 0.00034 -0.00213 0.07419 0.02599 26 4YY -0.20752 -0.00201 0.00077 0.02599 0.02599 27 4ZZ 0.20752 0.00167 0.00136 0.02599 0.07419 28 4XY -0.14443 0.15561 0.12628 0.11819 -0.10526 29 4XZ 0.14443 -0.18716 0.07162 0.11819 0.11819 30 4YZ 0.00000 0.03156 -0.19790 -0.10526 0.11819 31 3 H 1S 0.03237 -0.03570 -0.02897 -0.06200 -0.10592 32 2S -0.31589 0.21388 0.17356 0.10720 -0.30677 33 3PX 0.20769 -0.24700 0.10228 0.22227 0.17843 34 3PY 0.09610 0.04924 -0.26276 -0.08764 0.17843 35 3PZ 0.22243 -0.01467 -0.01190 0.08917 0.23106 36 4 H 1S 0.00000 -0.00724 0.04541 -0.10592 -0.06200 37 2S 0.00000 0.04337 -0.27200 -0.30677 0.10720 38 3PX 0.00000 -0.00297 0.01865 0.23106 0.08917 39 3PY -0.11903 0.21207 0.16277 0.17843 -0.08764 40 3PZ 0.11903 -0.25218 0.08874 0.17843 0.22227 41 5 H 1S -0.03237 0.04295 -0.01643 -0.06200 -0.06200 42 2S 0.31589 -0.25725 0.09844 0.10720 0.10720 43 3PX -0.20769 0.20294 0.17402 0.22227 -0.08764 44 3PY -0.22243 0.01764 -0.00675 0.08917 0.08917 45 3PZ -0.09610 0.03492 -0.26504 -0.08764 0.22227 46 6 C 1S 0.00000 0.00000 0.00000 0.03646 -0.03646 47 2S 0.00000 0.00000 0.00000 0.36445 -0.36445 48 2PX 0.00000 -0.01622 0.10175 -0.01292 0.04689 49 2PY -0.02479 0.09623 -0.03682 -0.04689 0.04689 50 2PZ -0.02479 0.08001 0.06493 0.04689 -0.01292 51 3S 0.00000 0.00000 0.00000 -1.11469 1.11469 52 3PX 0.00000 -0.03537 0.22184 -0.78779 0.18063 53 3PY 0.36659 0.20980 -0.08029 -0.18063 0.18063 54 3PZ 0.36659 0.17443 0.14155 0.18063 -0.78779 55 4XX 0.00000 0.00034 -0.00213 -0.07419 0.02599 56 4YY 0.20752 -0.00201 0.00077 -0.02599 0.02599 57 4ZZ -0.20752 0.00167 0.00136 -0.02599 0.07419 58 4XY 0.14443 0.15561 0.12628 -0.11819 -0.10526 59 4XZ 0.14443 0.18716 -0.07162 0.11819 -0.11819 60 4YZ 0.00000 -0.03156 0.19790 -0.10526 -0.11819 61 7 H 1S 0.03237 0.04295 -0.01643 0.06200 -0.06200 62 2S -0.31589 -0.25725 0.09844 -0.10720 0.10720 63 3PX -0.20769 -0.20294 -0.17402 0.22227 0.08764 64 3PY -0.22243 -0.01764 0.00675 0.08917 -0.08917 65 3PZ 0.09610 0.03492 -0.26504 0.08764 0.22227 66 8 H 1S -0.03237 -0.03570 -0.02897 0.06200 -0.10592 67 2S 0.31589 0.21388 0.17356 -0.10720 -0.30677 68 3PX 0.20769 0.24700 -0.10228 0.22227 -0.17843 69 3PY 0.09610 -0.04924 0.26276 -0.08764 -0.17843 70 3PZ -0.22243 -0.01467 -0.01190 -0.08917 0.23106 71 9 H 1S 0.00000 -0.00724 0.04541 0.10592 -0.06200 72 2S 0.00000 0.04337 -0.27200 0.30677 0.10720 73 3PX 0.00000 0.00297 -0.01865 0.23106 -0.08917 74 3PY -0.11903 -0.21207 -0.16277 0.17843 0.08764 75 3PZ -0.11903 -0.25218 0.08874 -0.17843 0.22227 76 10 C 1S 0.00000 0.00000 0.00000 0.03646 0.03646 77 2S 0.00000 0.00000 0.00000 0.36445 0.36445 78 2PX 0.00000 -0.01622 0.10175 -0.01292 -0.04689 79 2PY 0.02479 -0.09623 0.03682 0.04689 0.04689 80 2PZ 0.02479 -0.08001 -0.06493 -0.04689 -0.01292 81 3S 0.00000 0.00000 0.00000 -1.11469 -1.11469 82 3PX 0.00000 -0.03537 0.22184 -0.78779 -0.18063 83 3PY -0.36659 -0.20980 0.08029 0.18063 0.18063 84 3PZ -0.36659 -0.17443 -0.14155 -0.18063 -0.78779 85 4XX 0.00000 0.00034 -0.00213 -0.07419 -0.02599 86 4YY 0.20752 -0.00201 0.00077 -0.02599 -0.02599 87 4ZZ -0.20752 0.00167 0.00136 -0.02599 -0.07419 88 4XY -0.14443 -0.15561 -0.12628 0.11819 -0.10526 89 4XZ -0.14443 -0.18716 0.07162 -0.11819 -0.11819 90 4YZ 0.00000 -0.03156 0.19790 -0.10526 0.11819 91 11 H 1S 0.00000 -0.00724 0.04541 0.10592 0.06200 92 2S 0.00000 0.04337 -0.27200 0.30677 -0.10720 93 3PX 0.00000 0.00297 -0.01865 0.23106 0.08917 94 3PY 0.11903 0.21207 0.16277 -0.17843 0.08764 95 3PZ 0.11903 0.25218 -0.08874 0.17843 0.22227 96 12 H 1S 0.03237 0.04295 -0.01643 0.06200 0.06200 97 2S -0.31589 -0.25725 0.09844 -0.10720 -0.10720 98 3PX -0.20769 -0.20294 -0.17402 0.22227 -0.08764 99 3PY 0.22243 0.01764 -0.00675 -0.08917 -0.08917 100 3PZ -0.09610 -0.03492 0.26504 -0.08764 0.22227 101 13 H 1S -0.03237 -0.03570 -0.02897 0.06200 0.10592 102 2S 0.31589 0.21388 0.17356 -0.10720 0.30677 103 3PX 0.20769 0.24700 -0.10228 0.22227 0.17843 104 3PY -0.09610 0.04924 -0.26276 0.08764 -0.17843 105 3PZ 0.22243 0.01467 0.01190 0.08917 0.23106 106 14 C 1S 0.00000 0.00000 0.00000 -0.03646 0.03646 107 2S 0.00000 0.00000 0.00000 -0.36445 0.36445 108 2PX 0.00000 0.01622 -0.10175 -0.01292 0.04689 109 2PY 0.02479 0.09623 -0.03682 0.04689 -0.04689 110 2PZ -0.02479 -0.08001 -0.06493 0.04689 -0.01292 111 3S 0.00000 0.00000 0.00000 1.11469 -1.11469 112 3PX 0.00000 0.03537 -0.22184 -0.78779 0.18063 113 3PY -0.36659 0.20980 -0.08029 0.18063 -0.18063 114 3PZ 0.36659 -0.17443 -0.14155 0.18063 -0.78779 115 4XX 0.00000 0.00034 -0.00213 0.07419 -0.02599 116 4YY -0.20752 -0.00201 0.00077 0.02599 -0.02599 117 4ZZ 0.20752 0.00167 0.00136 0.02599 -0.07419 118 4XY 0.14443 -0.15561 -0.12628 -0.11819 -0.10526 119 4XZ -0.14443 0.18716 -0.07162 -0.11819 0.11819 120 4YZ 0.00000 0.03156 -0.19790 -0.10526 -0.11819 121 15 H 1S 0.03237 -0.03570 -0.02897 -0.06200 0.10592 122 2S -0.31589 0.21388 0.17356 0.10720 0.30677 123 3PX 0.20769 -0.24700 0.10228 0.22227 -0.17843 124 3PY -0.09610 -0.04924 0.26276 0.08764 0.17843 125 3PZ -0.22243 0.01467 0.01190 -0.08917 0.23106 126 16 H 1S 0.00000 -0.00724 0.04541 -0.10592 0.06200 127 2S 0.00000 0.04337 -0.27200 -0.30677 -0.10720 128 3PX 0.00000 -0.00297 0.01865 0.23106 -0.08917 129 3PY 0.11903 -0.21207 -0.16277 -0.17843 -0.08764 130 3PZ -0.11903 0.25218 -0.08874 -0.17843 0.22227 131 17 H 1S -0.03237 0.04295 -0.01643 -0.06200 0.06200 132 2S 0.31589 -0.25725 0.09844 0.10720 -0.10720 133 3PX -0.20769 0.20294 0.17402 0.22227 0.08764 134 3PY 0.22243 -0.01764 0.00675 -0.08917 0.08917 135 3PZ 0.09610 -0.03492 0.26504 0.08764 0.22227 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44136 2.47231 2.47830 2.47830 2.47830 1 1 N 1S 0.00000 -0.01242 0.00000 0.00000 0.00000 2 2S 0.00000 -0.08215 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.04915 0.00000 0.00000 4 2PY -0.08572 0.00000 0.00000 0.00000 0.04915 5 2PZ 0.00000 0.00000 0.00000 0.04915 0.00000 6 3S 0.00000 0.72486 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.73137 0.00000 0.00000 8 3PY -0.71791 0.00000 0.00000 0.00000 0.73137 9 3PZ 0.00000 0.00000 0.00000 0.73137 0.00000 10 4XX 0.00000 -0.09010 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.09010 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.09010 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.46954 0.00000 14 4XZ -0.60861 0.00000 0.00000 0.00000 0.46954 15 4YZ 0.00000 0.00000 0.46954 0.00000 0.00000 16 2 C 1S -0.03646 -0.01237 0.02495 0.02495 0.02495 17 2S -0.36445 0.01412 -0.08737 -0.08737 -0.08737 18 2PX -0.04689 0.01471 0.00598 0.06451 0.06451 19 2PY -0.01292 0.01471 0.06451 0.06451 0.00598 20 2PZ -0.04689 0.01471 0.06451 0.00598 0.06451 21 3S 1.11469 0.13512 -0.52790 -0.52790 -0.52790 22 3PX -0.18063 0.17045 -0.00910 -0.01749 -0.01749 23 3PY -0.78779 0.17045 -0.01749 -0.01749 -0.00910 24 3PZ -0.18063 0.17045 -0.01749 -0.00910 -0.01749 25 4XX 0.02599 -0.01472 0.18747 -0.08171 -0.08171 26 4YY 0.07419 -0.01472 -0.08171 -0.08171 0.18747 27 4ZZ 0.02599 -0.01472 -0.08171 0.18747 -0.08171 28 4XY 0.11819 0.16344 -0.23929 -0.13849 -0.23929 29 4XZ -0.10526 0.16344 -0.23929 -0.23929 -0.13849 30 4YZ 0.11819 0.16344 -0.13849 -0.23929 -0.23929 31 3 H 1S -0.06200 0.02086 0.01533 -0.03172 0.01533 32 2S 0.10720 -0.08893 0.09136 0.14846 0.09136 33 3PX -0.08764 -0.11392 -0.06828 0.09157 0.15115 34 3PY 0.22227 -0.11392 0.15115 0.09157 -0.06828 35 3PZ 0.08917 -0.26791 0.22018 0.20738 0.22018 36 4 H 1S -0.06200 0.02086 -0.03172 0.01533 0.01533 37 2S 0.10720 -0.08893 0.14846 0.09136 0.09136 38 3PX 0.08917 -0.26791 0.20738 0.22018 0.22018 39 3PY 0.22227 -0.11392 0.09157 0.15115 -0.06828 40 3PZ -0.08764 -0.11392 0.09157 -0.06828 0.15115 41 5 H 1S -0.10592 0.02086 0.01533 0.01533 -0.03172 42 2S -0.30677 -0.08893 0.09136 0.09136 0.14846 43 3PX 0.17843 -0.11392 -0.06828 0.15115 0.09157 44 3PY 0.23106 -0.26791 0.22018 0.22018 0.20738 45 3PZ 0.17843 -0.11392 0.15115 -0.06828 0.09157 46 6 C 1S 0.03646 -0.01237 -0.02495 0.02495 -0.02495 47 2S 0.36445 0.01412 0.08737 -0.08737 0.08737 48 2PX -0.04689 -0.01471 0.00598 -0.06451 0.06451 49 2PY -0.01292 -0.01471 0.06451 -0.06451 0.00598 50 2PZ 0.04689 0.01471 -0.06451 0.00598 -0.06451 51 3S -1.11469 0.13512 0.52790 -0.52790 0.52790 52 3PX -0.18063 -0.17045 -0.00910 0.01749 -0.01749 53 3PY -0.78779 -0.17045 -0.01749 0.01749 -0.00910 54 3PZ 0.18063 0.17045 0.01749 -0.00910 0.01749 55 4XX -0.02599 -0.01472 -0.18747 -0.08171 0.08171 56 4YY -0.07419 -0.01472 0.08171 -0.08171 -0.18747 57 4ZZ -0.02599 -0.01472 0.08171 0.18747 0.08171 58 4XY -0.11819 0.16344 0.23929 -0.13849 0.23929 59 4XZ -0.10526 -0.16344 -0.23929 0.23929 -0.13849 60 4YZ 0.11819 -0.16344 -0.13849 0.23929 -0.23929 61 7 H 1S 0.10592 0.02086 -0.01533 0.01533 0.03172 62 2S 0.30677 -0.08893 -0.09136 0.09136 -0.14846 63 3PX 0.17843 0.11392 -0.06828 -0.15115 0.09157 64 3PY 0.23106 0.26791 0.22018 -0.22018 0.20738 65 3PZ -0.17843 -0.11392 -0.15115 -0.06828 -0.09157 66 8 H 1S 0.06200 0.02086 -0.01533 -0.03172 -0.01533 67 2S -0.10720 -0.08893 -0.09136 0.14846 -0.09136 68 3PX -0.08764 0.11392 -0.06828 -0.09157 0.15115 69 3PY 0.22227 0.11392 0.15115 -0.09157 -0.06828 70 3PZ -0.08917 -0.26791 -0.22018 0.20738 -0.22018 71 9 H 1S 0.06200 0.02086 0.03172 0.01533 -0.01533 72 2S -0.10720 -0.08893 -0.14846 0.09136 -0.09136 73 3PX 0.08917 0.26791 0.20738 -0.22018 0.22018 74 3PY 0.22227 0.11392 0.09157 -0.15115 -0.06828 75 3PZ 0.08764 -0.11392 -0.09157 -0.06828 -0.15115 76 10 C 1S -0.03646 -0.01237 -0.02495 -0.02495 0.02495 77 2S -0.36445 0.01412 0.08737 0.08737 -0.08737 78 2PX 0.04689 -0.01471 0.00598 0.06451 -0.06451 79 2PY -0.01292 0.01471 -0.06451 -0.06451 0.00598 80 2PZ 0.04689 -0.01471 0.06451 0.00598 -0.06451 81 3S 1.11469 0.13512 0.52790 0.52790 -0.52790 82 3PX 0.18063 -0.17045 -0.00910 -0.01749 0.01749 83 3PY -0.78779 0.17045 0.01749 0.01749 -0.00910 84 3PZ 0.18063 -0.17045 -0.01749 -0.00910 0.01749 85 4XX 0.02599 -0.01472 -0.18747 0.08171 -0.08171 86 4YY 0.07419 -0.01472 0.08171 0.08171 0.18747 87 4ZZ 0.02599 -0.01472 0.08171 -0.18747 -0.08171 88 4XY -0.11819 -0.16344 -0.23929 -0.13849 0.23929 89 4XZ -0.10526 0.16344 0.23929 0.23929 -0.13849 90 4YZ -0.11819 -0.16344 -0.13849 -0.23929 0.23929 91 11 H 1S -0.06200 0.02086 0.03172 -0.01533 0.01533 92 2S 0.10720 -0.08893 -0.14846 -0.09136 0.09136 93 3PX -0.08917 0.26791 0.20738 0.22018 -0.22018 94 3PY 0.22227 -0.11392 -0.09157 -0.15115 -0.06828 95 3PZ 0.08764 0.11392 0.09157 -0.06828 -0.15115 96 12 H 1S -0.10592 0.02086 -0.01533 -0.01533 -0.03172 97 2S -0.30677 -0.08893 -0.09136 -0.09136 0.14846 98 3PX -0.17843 0.11392 -0.06828 0.15115 -0.09157 99 3PY 0.23106 -0.26791 -0.22018 -0.22018 0.20738 100 3PZ -0.17843 0.11392 0.15115 -0.06828 -0.09157 101 13 H 1S -0.06200 0.02086 -0.01533 0.03172 0.01533 102 2S 0.10720 -0.08893 -0.09136 -0.14846 0.09136 103 3PX 0.08764 0.11392 -0.06828 0.09157 -0.15115 104 3PY 0.22227 -0.11392 -0.15115 -0.09157 -0.06828 105 3PZ -0.08917 0.26791 0.22018 0.20738 -0.22018 106 14 C 1S 0.03646 -0.01237 0.02495 -0.02495 -0.02495 107 2S 0.36445 0.01412 -0.08737 0.08737 0.08737 108 2PX 0.04689 0.01471 0.00598 -0.06451 -0.06451 109 2PY -0.01292 -0.01471 -0.06451 0.06451 0.00598 110 2PZ -0.04689 -0.01471 -0.06451 0.00598 0.06451 111 3S -1.11469 0.13512 -0.52790 0.52790 0.52790 112 3PX 0.18063 0.17045 -0.00910 0.01749 0.01749 113 3PY -0.78779 -0.17045 0.01749 -0.01749 -0.00910 114 3PZ -0.18063 -0.17045 0.01749 -0.00910 -0.01749 115 4XX -0.02599 -0.01472 0.18747 0.08171 0.08171 116 4YY -0.07419 -0.01472 -0.08171 0.08171 -0.18747 117 4ZZ -0.02599 -0.01472 -0.08171 -0.18747 0.08171 118 4XY 0.11819 -0.16344 0.23929 -0.13849 -0.23929 119 4XZ -0.10526 -0.16344 0.23929 -0.23929 -0.13849 120 4YZ -0.11819 0.16344 -0.13849 0.23929 0.23929 121 15 H 1S 0.06200 0.02086 0.01533 0.03172 -0.01533 122 2S -0.10720 -0.08893 0.09136 -0.14846 -0.09136 123 3PX 0.08764 -0.11392 -0.06828 -0.09157 -0.15115 124 3PY 0.22227 0.11392 -0.15115 0.09157 -0.06828 125 3PZ 0.08917 0.26791 -0.22018 0.20738 0.22018 126 16 H 1S 0.06200 0.02086 -0.03172 -0.01533 -0.01533 127 2S -0.10720 -0.08893 0.14846 -0.09136 -0.09136 128 3PX -0.08917 -0.26791 0.20738 -0.22018 -0.22018 129 3PY 0.22227 0.11392 -0.09157 0.15115 -0.06828 130 3PZ -0.08764 0.11392 -0.09157 -0.06828 0.15115 131 17 H 1S 0.10592 0.02086 0.01533 -0.01533 0.03172 132 2S 0.30677 -0.08893 0.09136 -0.09136 -0.14846 133 3PX -0.17843 -0.11392 -0.06828 -0.15115 -0.09157 134 3PY 0.23106 0.26791 -0.22018 0.22018 0.20738 135 3PZ 0.17843 0.11392 -0.15115 -0.06828 0.09157 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66390 2.66390 2.66390 2.71254 2.71254 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.46389 -0.04061 11 4YY 0.00000 0.00000 0.00000 -0.26711 -0.38144 12 4ZZ 0.00000 0.00000 0.00000 -0.19678 0.42205 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.01864 -0.01864 0.00000 -0.05798 0.00507 19 2PY 0.01864 0.00000 -0.01864 0.03338 0.04767 20 2PZ 0.00000 0.01864 0.01864 0.02459 -0.05275 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.40064 0.40064 0.00000 -0.00311 0.00027 23 3PY -0.40064 0.00000 0.40064 0.00179 0.00255 24 3PZ 0.00000 -0.40064 -0.40064 0.00132 -0.00283 25 4XX 0.28891 0.28891 0.00000 0.45787 -0.04008 26 4YY -0.28891 0.00000 0.28891 -0.26364 -0.37648 27 4ZZ 0.00000 -0.28891 -0.28891 -0.19422 0.41656 28 4XY 0.00000 -0.09505 -0.09505 -0.00161 0.00344 29 4XZ -0.09505 0.00000 0.09505 -0.00218 -0.00311 30 4YZ 0.09505 0.09505 0.00000 0.00379 -0.00033 31 3 H 1S 0.00000 -0.03605 -0.03605 -0.00224 0.00480 32 2S 0.00000 -0.26852 -0.26852 0.03005 -0.06445 33 3PX -0.29883 -0.19247 0.11133 -0.22792 0.06577 34 3PY 0.29883 0.11133 -0.19247 0.09614 0.21686 35 3PZ 0.00000 -0.11169 -0.11169 -0.06996 0.15005 36 4 H 1S 0.03605 0.03605 0.00000 0.00527 -0.00046 37 2S 0.26852 0.26852 0.00000 -0.07084 0.00620 38 3PX 0.11169 0.11169 0.00000 0.16493 -0.01444 39 3PY 0.19247 -0.11133 -0.29883 0.17092 0.16450 40 3PZ -0.11133 0.19247 0.29883 0.13974 -0.19169 41 5 H 1S -0.03605 0.00000 0.03605 -0.00304 -0.00434 42 2S -0.26852 0.00000 0.26852 0.04079 0.05825 43 3PX -0.19247 -0.29883 -0.11133 -0.23588 -0.02517 44 3PY -0.11169 0.00000 0.11169 -0.09497 -0.13561 45 3PZ 0.11133 0.29883 0.19247 0.05700 -0.23027 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.01864 -0.01864 0.00000 0.05798 -0.00507 49 2PY -0.01864 0.00000 -0.01864 -0.03338 -0.04767 50 2PZ 0.00000 -0.01864 -0.01864 0.02459 -0.05275 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.40064 0.40064 0.00000 0.00311 -0.00027 53 3PY 0.40064 0.00000 0.40064 -0.00179 -0.00255 54 3PZ 0.00000 0.40064 0.40064 0.00132 -0.00283 55 4XX 0.28891 -0.28891 0.00000 0.45787 -0.04008 56 4YY -0.28891 0.00000 -0.28891 -0.26364 -0.37648 57 4ZZ 0.00000 0.28891 0.28891 -0.19422 0.41656 58 4XY 0.00000 0.09505 0.09505 -0.00161 0.00344 59 4XZ 0.09505 0.00000 0.09505 0.00218 0.00311 60 4YZ -0.09505 0.09505 0.00000 -0.00379 0.00033 61 7 H 1S -0.03605 0.00000 -0.03605 -0.00304 -0.00434 62 2S -0.26852 0.00000 -0.26852 0.04079 0.05825 63 3PX 0.19247 -0.29883 -0.11133 0.23588 0.02517 64 3PY 0.11169 0.00000 0.11169 0.09497 0.13561 65 3PZ 0.11133 -0.29883 -0.19247 0.05700 -0.23027 66 8 H 1S 0.00000 0.03605 0.03605 -0.00224 0.00480 67 2S 0.00000 0.26852 0.26852 0.03005 -0.06445 68 3PX 0.29883 -0.19247 0.11133 0.22792 -0.06577 69 3PY -0.29883 0.11133 -0.19247 -0.09614 -0.21686 70 3PZ 0.00000 0.11169 0.11169 -0.06996 0.15005 71 9 H 1S 0.03605 -0.03605 0.00000 0.00527 -0.00046 72 2S 0.26852 -0.26852 0.00000 -0.07084 0.00620 73 3PX -0.11169 0.11169 0.00000 -0.16493 0.01444 74 3PY -0.19247 -0.11133 -0.29883 -0.17092 -0.16450 75 3PZ -0.11133 -0.19247 -0.29883 0.13974 -0.19169 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.01864 0.01864 0.00000 0.05798 -0.00507 79 2PY -0.01864 0.00000 0.01864 0.03338 0.04767 80 2PZ 0.00000 -0.01864 0.01864 -0.02459 0.05275 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.40064 -0.40064 0.00000 0.00311 -0.00027 83 3PY 0.40064 0.00000 -0.40064 0.00179 0.00255 84 3PZ 0.00000 0.40064 -0.40064 -0.00132 0.00283 85 4XX -0.28891 0.28891 0.00000 0.45787 -0.04008 86 4YY 0.28891 0.00000 -0.28891 -0.26364 -0.37648 87 4ZZ 0.00000 -0.28891 0.28891 -0.19422 0.41656 88 4XY 0.00000 0.09505 -0.09505 0.00161 -0.00344 89 4XZ 0.09505 0.00000 -0.09505 -0.00218 -0.00311 90 4YZ 0.09505 -0.09505 0.00000 -0.00379 0.00033 91 11 H 1S -0.03605 0.03605 0.00000 0.00527 -0.00046 92 2S -0.26852 0.26852 0.00000 -0.07084 0.00620 93 3PX 0.11169 -0.11169 0.00000 -0.16493 0.01444 94 3PY -0.19247 -0.11133 0.29883 0.17092 0.16450 95 3PZ -0.11133 -0.19247 0.29883 -0.13974 0.19169 96 12 H 1S 0.03605 0.00000 -0.03605 -0.00304 -0.00434 97 2S 0.26852 0.00000 -0.26852 0.04079 0.05825 98 3PX -0.19247 0.29883 -0.11133 0.23588 0.02517 99 3PY 0.11169 0.00000 -0.11169 -0.09497 -0.13561 100 3PZ 0.11133 -0.29883 0.19247 -0.05700 0.23027 101 13 H 1S 0.00000 -0.03605 0.03605 -0.00224 0.00480 102 2S 0.00000 -0.26852 0.26852 0.03005 -0.06445 103 3PX -0.29883 0.19247 0.11133 0.22792 -0.06577 104 3PY -0.29883 0.11133 0.19247 0.09614 0.21686 105 3PZ 0.00000 0.11169 -0.11169 0.06996 -0.15005 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.01864 0.01864 0.00000 -0.05798 0.00507 109 2PY 0.01864 0.00000 0.01864 -0.03338 -0.04767 110 2PZ 0.00000 0.01864 -0.01864 -0.02459 0.05275 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -0.40064 -0.40064 0.00000 -0.00311 0.00027 113 3PY -0.40064 0.00000 -0.40064 -0.00179 -0.00255 114 3PZ 0.00000 -0.40064 0.40064 -0.00132 0.00283 115 4XX -0.28891 -0.28891 0.00000 0.45787 -0.04008 116 4YY 0.28891 0.00000 0.28891 -0.26364 -0.37648 117 4ZZ 0.00000 0.28891 -0.28891 -0.19422 0.41656 118 4XY 0.00000 -0.09505 0.09505 0.00161 -0.00344 119 4XZ -0.09505 0.00000 -0.09505 0.00218 0.00311 120 4YZ -0.09505 -0.09505 0.00000 0.00379 -0.00033 121 15 H 1S 0.00000 0.03605 -0.03605 -0.00224 0.00480 122 2S 0.00000 0.26852 -0.26852 0.03005 -0.06445 123 3PX 0.29883 0.19247 0.11133 -0.22792 0.06577 124 3PY 0.29883 0.11133 0.19247 -0.09614 -0.21686 125 3PZ 0.00000 -0.11169 0.11169 0.06996 -0.15005 126 16 H 1S -0.03605 -0.03605 0.00000 0.00527 -0.00046 127 2S -0.26852 -0.26852 0.00000 -0.07084 0.00620 128 3PX -0.11169 -0.11169 0.00000 0.16493 -0.01444 129 3PY 0.19247 -0.11133 0.29883 -0.17092 -0.16450 130 3PZ -0.11133 0.19247 -0.29883 -0.13974 0.19169 131 17 H 1S 0.03605 0.00000 0.03605 -0.00304 -0.00434 132 2S 0.26852 0.00000 0.26852 0.04079 0.05825 133 3PX 0.19247 0.29883 -0.11133 -0.23588 -0.02517 134 3PY -0.11169 0.00000 -0.11169 0.09497 0.13561 135 3PZ 0.11133 0.29883 -0.19247 -0.05700 0.23027 116 117 118 119 120 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 2.75264 2.75264 2.75264 2.95957 3.03736 1 1 N 1S 0.00000 0.00000 0.00000 -0.03843 0.00000 2 2S 0.00000 0.00000 0.00000 0.19048 0.00000 3 2PX 0.00000 0.00000 -0.04189 0.00000 0.12563 4 2PY -0.04189 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.04189 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.06982 0.00000 7 3PX 0.00000 0.00000 0.62468 0.00000 0.35955 8 3PY 0.62468 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.62468 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.05003 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.05003 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.05003 0.00000 13 4XY 0.00000 0.60031 0.00000 0.00000 0.00000 14 4XZ 0.60031 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.60031 0.00000 0.35010 16 2 C 1S 0.03278 0.03278 0.03278 -0.06186 -0.05674 17 2S -0.21313 -0.21313 -0.21313 0.46574 0.44368 18 2PX 0.06604 0.06604 0.00299 0.11951 0.03562 19 2PY 0.00299 0.06604 0.06604 0.11951 0.18703 20 2PZ 0.06604 0.00299 0.06604 0.11951 0.18703 21 3S -0.40243 -0.40243 -0.40243 0.42250 0.38483 22 3PX 0.12580 0.12580 -0.12209 0.05533 0.13530 23 3PY -0.12209 0.12580 0.12580 0.05533 0.18545 24 3PZ 0.12580 -0.12209 0.12580 0.05533 0.18545 25 4XX 0.21325 0.21325 -0.33322 -0.04686 -0.12613 26 4YY -0.33322 0.21325 0.21325 -0.04686 -0.03515 27 4ZZ 0.21325 -0.33322 0.21325 -0.04686 -0.03515 28 4XY -0.07691 -0.09491 -0.07691 -0.16230 -0.25891 29 4XZ -0.09491 -0.07691 -0.07691 -0.16230 -0.25891 30 4YZ -0.07691 -0.07691 -0.09491 -0.16230 -0.11976 31 3 H 1S 0.03303 0.00284 0.03303 -0.17669 -0.12646 32 2S 0.14686 -0.05147 0.14686 -0.14794 -0.18778 33 3PX -0.19046 -0.09338 0.15486 0.21818 0.19967 34 3PY 0.15486 -0.09338 -0.19046 0.21818 0.14869 35 3PZ 0.18713 -0.12634 0.18713 -0.21593 -0.14961 36 4 H 1S 0.03303 0.03303 0.00284 -0.17669 -0.21848 37 2S 0.14686 0.14686 -0.05147 -0.14794 -0.30823 38 3PX 0.18713 0.18713 -0.12634 -0.21593 -0.31473 39 3PY 0.15486 -0.19046 -0.09338 0.21818 0.26903 40 3PZ -0.19046 0.15486 -0.09338 0.21818 0.26903 41 5 H 1S 0.00284 0.03303 0.03303 -0.17669 -0.12646 42 2S -0.05147 0.14686 0.14686 -0.14794 -0.18778 43 3PX -0.09338 -0.19046 0.15486 0.21818 0.19967 44 3PY -0.12634 0.18713 0.18713 -0.21593 -0.14961 45 3PZ -0.09338 0.15486 -0.19046 0.21818 0.14869 46 6 C 1S -0.03278 0.03278 -0.03278 -0.06186 0.05674 47 2S 0.21313 -0.21313 0.21313 0.46574 -0.44368 48 2PX 0.06604 -0.06604 0.00299 -0.11951 0.03562 49 2PY 0.00299 -0.06604 0.06604 -0.11951 0.18703 50 2PZ -0.06604 0.00299 -0.06604 0.11951 -0.18703 51 3S 0.40243 -0.40243 0.40243 0.42250 -0.38483 52 3PX 0.12580 -0.12580 -0.12209 -0.05533 0.13530 53 3PY -0.12209 -0.12580 0.12580 -0.05533 0.18545 54 3PZ -0.12580 -0.12209 -0.12580 0.05533 -0.18545 55 4XX -0.21325 0.21325 0.33322 -0.04686 0.12613 56 4YY 0.33322 0.21325 -0.21325 -0.04686 0.03515 57 4ZZ -0.21325 -0.33322 -0.21325 -0.04686 0.03515 58 4XY 0.07691 -0.09491 0.07691 -0.16230 0.25891 59 4XZ -0.09491 0.07691 -0.07691 0.16230 -0.25891 60 4YZ -0.07691 0.07691 -0.09491 0.16230 -0.11976 61 7 H 1S -0.00284 0.03303 -0.03303 -0.17669 0.12646 62 2S 0.05147 0.14686 -0.14686 -0.14794 0.18778 63 3PX -0.09338 0.19046 0.15486 -0.21818 0.19967 64 3PY -0.12634 -0.18713 0.18713 0.21593 -0.14961 65 3PZ 0.09338 0.15486 0.19046 0.21818 -0.14869 66 8 H 1S -0.03303 0.00284 -0.03303 -0.17669 0.12646 67 2S -0.14686 -0.05147 -0.14686 -0.14794 0.18778 68 3PX -0.19046 0.09338 0.15486 -0.21818 0.19967 69 3PY 0.15486 0.09338 -0.19046 -0.21818 0.14869 70 3PZ -0.18713 -0.12634 -0.18713 -0.21593 0.14961 71 9 H 1S -0.03303 0.03303 -0.00284 -0.17669 0.21848 72 2S -0.14686 0.14686 0.05147 -0.14794 0.30823 73 3PX 0.18713 -0.18713 -0.12634 0.21593 -0.31473 74 3PY 0.15486 0.19046 -0.09338 -0.21818 0.26903 75 3PZ 0.19046 0.15486 0.09338 0.21818 -0.26903 76 10 C 1S 0.03278 -0.03278 -0.03278 -0.06186 0.05674 77 2S -0.21313 0.21313 0.21313 0.46574 -0.44368 78 2PX -0.06604 0.06604 0.00299 -0.11951 0.03562 79 2PY 0.00299 -0.06604 -0.06604 0.11951 -0.18703 80 2PZ -0.06604 0.00299 0.06604 -0.11951 0.18703 81 3S -0.40243 0.40243 0.40243 0.42250 -0.38483 82 3PX -0.12580 0.12580 -0.12209 -0.05533 0.13530 83 3PY -0.12209 -0.12580 -0.12580 0.05533 -0.18545 84 3PZ -0.12580 -0.12209 0.12580 -0.05533 0.18545 85 4XX 0.21325 -0.21325 0.33322 -0.04686 0.12613 86 4YY -0.33322 -0.21325 -0.21325 -0.04686 0.03515 87 4ZZ 0.21325 0.33322 -0.21325 -0.04686 0.03515 88 4XY 0.07691 -0.09491 -0.07691 0.16230 -0.25891 89 4XZ -0.09491 0.07691 0.07691 -0.16230 0.25891 90 4YZ 0.07691 -0.07691 -0.09491 0.16230 -0.11976 91 11 H 1S 0.03303 -0.03303 -0.00284 -0.17669 0.21848 92 2S 0.14686 -0.14686 0.05147 -0.14794 0.30823 93 3PX -0.18713 0.18713 -0.12634 0.21593 -0.31473 94 3PY 0.15486 0.19046 0.09338 0.21818 -0.26903 95 3PZ 0.19046 0.15486 -0.09338 -0.21818 0.26903 96 12 H 1S 0.00284 -0.03303 -0.03303 -0.17669 0.12646 97 2S -0.05147 -0.14686 -0.14686 -0.14794 0.18778 98 3PX 0.09338 -0.19046 0.15486 -0.21818 0.19967 99 3PY -0.12634 -0.18713 -0.18713 -0.21593 0.14961 100 3PZ 0.09338 0.15486 -0.19046 -0.21818 0.14869 101 13 H 1S 0.03303 -0.00284 -0.03303 -0.17669 0.12646 102 2S 0.14686 0.05147 -0.14686 -0.14794 0.18778 103 3PX 0.19046 -0.09338 0.15486 -0.21818 0.19967 104 3PY 0.15486 0.09338 0.19046 0.21818 -0.14869 105 3PZ -0.18713 -0.12634 0.18713 0.21593 -0.14961 106 14 C 1S -0.03278 -0.03278 0.03278 -0.06186 -0.05674 107 2S 0.21313 0.21313 -0.21313 0.46574 0.44368 108 2PX -0.06604 -0.06604 0.00299 0.11951 0.03562 109 2PY 0.00299 0.06604 -0.06604 -0.11951 -0.18703 110 2PZ 0.06604 0.00299 -0.06604 -0.11951 -0.18703 111 3S 0.40243 0.40243 -0.40243 0.42250 0.38483 112 3PX -0.12580 -0.12580 -0.12209 0.05533 0.13530 113 3PY -0.12209 0.12580 -0.12580 -0.05533 -0.18545 114 3PZ 0.12580 -0.12209 -0.12580 -0.05533 -0.18545 115 4XX -0.21325 -0.21325 -0.33322 -0.04686 -0.12613 116 4YY 0.33322 -0.21325 0.21325 -0.04686 -0.03515 117 4ZZ -0.21325 0.33322 0.21325 -0.04686 -0.03515 118 4XY -0.07691 -0.09491 0.07691 0.16230 0.25891 119 4XZ -0.09491 -0.07691 0.07691 0.16230 0.25891 120 4YZ 0.07691 0.07691 -0.09491 -0.16230 -0.11976 121 15 H 1S -0.03303 -0.00284 0.03303 -0.17669 -0.12646 122 2S -0.14686 0.05147 0.14686 -0.14794 -0.18778 123 3PX 0.19046 0.09338 0.15486 0.21818 0.19967 124 3PY 0.15486 -0.09338 0.19046 -0.21818 -0.14869 125 3PZ 0.18713 -0.12634 -0.18713 0.21593 0.14961 126 16 H 1S -0.03303 -0.03303 0.00284 -0.17669 -0.21848 127 2S -0.14686 -0.14686 -0.05147 -0.14794 -0.30823 128 3PX -0.18713 -0.18713 -0.12634 -0.21593 -0.31473 129 3PY 0.15486 -0.19046 0.09338 -0.21818 -0.26903 130 3PZ -0.19046 0.15486 0.09338 -0.21818 -0.26903 131 17 H 1S -0.00284 -0.03303 0.03303 -0.17669 -0.12646 132 2S 0.05147 -0.14686 0.14686 -0.14794 -0.18778 133 3PX 0.09338 0.19046 0.15486 0.21818 0.19967 134 3PY -0.12634 0.18713 -0.18713 0.21593 0.14961 135 3PZ -0.09338 0.15486 0.19046 -0.21818 -0.14869 121 122 123 124 125 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 3.03736 3.03736 3.20507 3.20507 3.20507 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.12563 0.00000 0.00000 0.00000 5 2PZ 0.12563 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.35955 0.00000 0.00000 0.00000 9 3PZ 0.35955 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.35010 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.35010 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05674 -0.05674 0.00000 0.00000 0.00000 17 2S 0.44368 0.44368 0.00000 0.00000 0.00000 18 2PX 0.18703 0.18703 0.31272 0.31272 0.00000 19 2PY 0.18703 0.03562 -0.31272 0.00000 0.31272 20 2PZ 0.03562 0.18703 0.00000 -0.31272 -0.31272 21 3S 0.38483 0.38483 0.00000 0.00000 0.00000 22 3PX 0.18545 0.18545 0.36048 0.36048 0.00000 23 3PY 0.18545 0.13530 -0.36048 0.00000 0.36048 24 3PZ 0.13530 0.18545 0.00000 -0.36048 -0.36048 25 4XX -0.03515 -0.03515 -0.02434 -0.02434 0.00000 26 4YY -0.03515 -0.12613 0.02434 0.00000 -0.02434 27 4ZZ -0.12613 -0.03515 0.00000 0.02434 0.02434 28 4XY -0.11976 -0.25891 0.00000 0.40200 0.40200 29 4XZ -0.25891 -0.11976 0.40200 0.00000 -0.40200 30 4YZ -0.25891 -0.25891 -0.40200 -0.40200 0.00000 31 3 H 1S -0.21848 -0.12646 0.00000 -0.35479 -0.35479 32 2S -0.30823 -0.18778 0.00000 -0.34226 -0.34226 33 3PX 0.26903 0.14869 -0.01818 0.28612 0.29867 34 3PY 0.26903 0.19967 0.01818 0.29867 0.28612 35 3PZ -0.31473 -0.14961 0.00000 -0.29129 -0.29129 36 4 H 1S -0.12646 -0.12646 0.35479 0.35479 0.00000 37 2S -0.18778 -0.18778 0.34226 0.34226 0.00000 38 3PX -0.14961 -0.14961 0.29129 0.29129 0.00000 39 3PY 0.14869 0.19967 -0.28612 -0.29867 -0.01818 40 3PZ 0.19967 0.14869 -0.29867 -0.28612 0.01818 41 5 H 1S -0.12646 -0.21848 -0.35479 0.00000 0.35479 42 2S -0.18778 -0.30823 -0.34226 0.00000 0.34226 43 3PX 0.14869 0.26903 0.28612 -0.01818 -0.29867 44 3PY -0.14961 -0.31473 -0.29129 0.00000 0.29129 45 3PZ 0.19967 0.26903 0.29867 0.01818 -0.28612 46 6 C 1S -0.05674 0.05674 0.00000 0.00000 0.00000 47 2S 0.44368 -0.44368 0.00000 0.00000 0.00000 48 2PX -0.18703 0.18703 -0.31272 0.31272 0.00000 49 2PY -0.18703 0.03562 0.31272 0.00000 0.31272 50 2PZ 0.03562 -0.18703 0.00000 0.31272 0.31272 51 3S 0.38483 -0.38483 0.00000 0.00000 0.00000 52 3PX -0.18545 0.18545 -0.36048 0.36048 0.00000 53 3PY -0.18545 0.13530 0.36048 0.00000 0.36048 54 3PZ 0.13530 -0.18545 0.00000 0.36048 0.36048 55 4XX -0.03515 0.03515 -0.02434 0.02434 0.00000 56 4YY -0.03515 0.12613 0.02434 0.00000 0.02434 57 4ZZ -0.12613 0.03515 0.00000 -0.02434 -0.02434 58 4XY -0.11976 0.25891 0.00000 -0.40200 -0.40200 59 4XZ 0.25891 -0.11976 -0.40200 0.00000 -0.40200 60 4YZ 0.25891 -0.25891 0.40200 -0.40200 0.00000 61 7 H 1S -0.12646 0.21848 -0.35479 0.00000 -0.35479 62 2S -0.18778 0.30823 -0.34226 0.00000 -0.34226 63 3PX -0.14869 0.26903 -0.28612 -0.01818 -0.29867 64 3PY 0.14961 -0.31473 0.29129 0.00000 0.29129 65 3PZ 0.19967 -0.26903 0.29867 -0.01818 0.28612 66 8 H 1S -0.21848 0.12646 0.00000 0.35479 0.35479 67 2S -0.30823 0.18778 0.00000 0.34226 0.34226 68 3PX -0.26903 0.14869 0.01818 0.28612 0.29867 69 3PY -0.26903 0.19967 -0.01818 0.29867 0.28612 70 3PZ -0.31473 0.14961 0.00000 0.29129 0.29129 71 9 H 1S -0.12646 0.12646 0.35479 -0.35479 0.00000 72 2S -0.18778 0.18778 0.34226 -0.34226 0.00000 73 3PX 0.14961 -0.14961 -0.29129 0.29129 0.00000 74 3PY -0.14869 0.19967 0.28612 -0.29867 -0.01818 75 3PZ 0.19967 -0.14869 -0.29867 0.28612 -0.01818 76 10 C 1S 0.05674 -0.05674 0.00000 0.00000 0.00000 77 2S -0.44368 0.44368 0.00000 0.00000 0.00000 78 2PX 0.18703 -0.18703 0.31272 -0.31272 0.00000 79 2PY -0.18703 0.03562 0.31272 0.00000 -0.31272 80 2PZ 0.03562 -0.18703 0.00000 0.31272 -0.31272 81 3S -0.38483 0.38483 0.00000 0.00000 0.00000 82 3PX 0.18545 -0.18545 0.36048 -0.36048 0.00000 83 3PY -0.18545 0.13530 0.36048 0.00000 -0.36048 84 3PZ 0.13530 -0.18545 0.00000 0.36048 -0.36048 85 4XX 0.03515 -0.03515 0.02434 -0.02434 0.00000 86 4YY 0.03515 -0.12613 -0.02434 0.00000 0.02434 87 4ZZ 0.12613 -0.03515 0.00000 0.02434 -0.02434 88 4XY -0.11976 0.25891 0.00000 -0.40200 0.40200 89 4XZ 0.25891 -0.11976 -0.40200 0.00000 0.40200 90 4YZ -0.25891 0.25891 -0.40200 0.40200 0.00000 91 11 H 1S 0.12646 -0.12646 -0.35479 0.35479 0.00000 92 2S 0.18778 -0.18778 -0.34226 0.34226 0.00000 93 3PX -0.14961 0.14961 0.29129 -0.29129 0.00000 94 3PY -0.14869 0.19967 0.28612 -0.29867 0.01818 95 3PZ 0.19967 -0.14869 -0.29867 0.28612 0.01818 96 12 H 1S 0.12646 -0.21848 0.35479 0.00000 -0.35479 97 2S 0.18778 -0.30823 0.34226 0.00000 -0.34226 98 3PX 0.14869 -0.26903 0.28612 0.01818 -0.29867 99 3PY 0.14961 -0.31473 0.29129 0.00000 -0.29129 100 3PZ 0.19967 -0.26903 0.29867 -0.01818 -0.28612 101 13 H 1S 0.21848 -0.12646 0.00000 -0.35479 0.35479 102 2S 0.30823 -0.18778 0.00000 -0.34226 0.34226 103 3PX 0.26903 -0.14869 -0.01818 -0.28612 0.29867 104 3PY -0.26903 0.19967 -0.01818 0.29867 -0.28612 105 3PZ -0.31473 0.14961 0.00000 0.29129 -0.29129 106 14 C 1S 0.05674 0.05674 0.00000 0.00000 0.00000 107 2S -0.44368 -0.44368 0.00000 0.00000 0.00000 108 2PX -0.18703 -0.18703 -0.31272 -0.31272 0.00000 109 2PY 0.18703 0.03562 -0.31272 0.00000 -0.31272 110 2PZ 0.03562 0.18703 0.00000 -0.31272 0.31272 111 3S -0.38483 -0.38483 0.00000 0.00000 0.00000 112 3PX -0.18545 -0.18545 -0.36048 -0.36048 0.00000 113 3PY 0.18545 0.13530 -0.36048 0.00000 -0.36048 114 3PZ 0.13530 0.18545 0.00000 -0.36048 0.36048 115 4XX 0.03515 0.03515 0.02434 0.02434 0.00000 116 4YY 0.03515 0.12613 -0.02434 0.00000 -0.02434 117 4ZZ 0.12613 0.03515 0.00000 -0.02434 0.02434 118 4XY -0.11976 -0.25891 0.00000 0.40200 -0.40200 119 4XZ -0.25891 -0.11976 0.40200 0.00000 0.40200 120 4YZ 0.25891 0.25891 0.40200 0.40200 0.00000 121 15 H 1S 0.21848 0.12646 0.00000 0.35479 -0.35479 122 2S 0.30823 0.18778 0.00000 0.34226 -0.34226 123 3PX -0.26903 -0.14869 0.01818 -0.28612 0.29867 124 3PY 0.26903 0.19967 0.01818 0.29867 -0.28612 125 3PZ -0.31473 -0.14961 0.00000 -0.29129 0.29129 126 16 H 1S 0.12646 0.12646 -0.35479 -0.35479 0.00000 127 2S 0.18778 0.18778 -0.34226 -0.34226 0.00000 128 3PX 0.14961 0.14961 -0.29129 -0.29129 0.00000 129 3PY 0.14869 0.19967 -0.28612 -0.29867 0.01818 130 3PZ 0.19967 0.14869 -0.29867 -0.28612 -0.01818 131 17 H 1S 0.12646 0.21848 0.35479 0.00000 0.35479 132 2S 0.18778 0.30823 0.34226 0.00000 0.34226 133 3PX -0.14869 -0.26903 -0.28612 0.01818 -0.29867 134 3PY -0.14961 -0.31473 -0.29129 0.00000 -0.29129 135 3PZ 0.19967 0.26903 0.29867 0.01818 0.28612 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23308 3.23308 3.23308 3.32438 3.32438 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.02403 0.00000 0.00000 4 2PY 0.00000 0.02403 0.00000 0.00000 0.00000 5 2PZ 0.02403 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.51116 0.00000 0.00000 8 3PY 0.00000 -0.51116 0.00000 0.00000 0.00000 9 3PZ -0.51116 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.06795 -0.17219 11 4YY 0.00000 0.00000 0.00000 0.11514 0.14494 12 4ZZ 0.00000 0.00000 0.00000 -0.18309 0.02725 13 4XY -0.27775 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.27775 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.27775 0.00000 0.00000 16 2 C 1S -0.01843 -0.01843 -0.01843 0.00000 0.00000 17 2S -0.00371 -0.00371 -0.00371 0.00000 0.00000 18 2PX 0.10542 0.10542 -0.40988 0.12642 -0.32035 19 2PY 0.10542 -0.40988 0.10542 0.21422 0.26966 20 2PZ -0.40988 0.10542 0.10542 -0.34064 0.05069 21 3S 0.30686 0.30686 0.30686 0.00000 0.00000 22 3PX 0.00260 0.00260 -0.33720 0.09948 -0.25207 23 3PY 0.00260 -0.33720 0.00260 0.16856 0.21218 24 3PZ -0.33720 0.00260 0.00260 -0.26804 0.03989 25 4XX -0.06847 -0.06847 -0.04313 0.01469 -0.03722 26 4YY -0.06847 -0.04313 -0.06847 0.02489 0.03133 27 4ZZ -0.04313 -0.06847 -0.06847 -0.03958 0.00589 28 4XY 0.55091 -0.14477 -0.14477 0.51382 -0.07646 29 4XZ -0.14477 0.55091 -0.14477 -0.32313 -0.40675 30 4YZ -0.14477 -0.14477 0.55091 -0.19069 0.48321 31 3 H 1S -0.36242 0.22520 0.22520 -0.38651 0.05752 32 2S -0.22208 0.14619 0.14619 -0.33207 0.04941 33 3PX 0.27543 -0.20940 -0.22309 0.31769 -0.04039 34 3PY 0.27543 -0.22309 -0.20940 0.31568 -0.05386 35 3PZ -0.26635 0.19115 0.19115 -0.34170 0.05085 36 4 H 1S 0.22520 0.22520 -0.36242 0.14345 -0.36349 37 2S 0.14619 0.14619 -0.22208 0.12324 -0.31229 38 3PX 0.19115 0.19115 -0.26635 0.12682 -0.32135 39 3PY -0.20940 -0.22309 0.27543 -0.12386 0.29532 40 3PZ -0.22309 -0.20940 0.27543 -0.11120 0.30032 41 5 H 1S 0.22520 -0.36242 0.22520 0.24306 0.30597 42 2S 0.14619 -0.22208 0.14619 0.20883 0.26287 43 3PX -0.20940 0.27543 -0.22309 -0.20449 -0.24646 44 3PY 0.19115 -0.26635 0.19115 0.21489 0.27050 45 3PZ -0.22309 0.27543 -0.20940 -0.19382 -0.25493 46 6 C 1S -0.01843 0.01843 0.01843 0.00000 0.00000 47 2S -0.00371 0.00371 0.00371 0.00000 0.00000 48 2PX -0.10542 0.10542 -0.40988 -0.12642 0.32035 49 2PY -0.10542 -0.40988 0.10542 -0.21422 -0.26966 50 2PZ -0.40988 -0.10542 -0.10542 -0.34064 0.05069 51 3S 0.30686 -0.30686 -0.30686 0.00000 0.00000 52 3PX -0.00260 0.00260 -0.33720 -0.09948 0.25207 53 3PY -0.00260 -0.33720 0.00260 -0.16856 -0.21218 54 3PZ -0.33720 -0.00260 -0.00260 -0.26804 0.03989 55 4XX -0.06847 0.06847 0.04313 0.01469 -0.03722 56 4YY -0.06847 0.04313 0.06847 0.02489 0.03133 57 4ZZ -0.04313 0.06847 0.06847 -0.03958 0.00589 58 4XY 0.55091 0.14477 0.14477 0.51382 -0.07646 59 4XZ 0.14477 0.55091 -0.14477 0.32313 0.40675 60 4YZ 0.14477 -0.14477 0.55091 0.19069 -0.48321 61 7 H 1S 0.22520 0.36242 -0.22520 0.24306 0.30597 62 2S 0.14619 0.22208 -0.14619 0.20883 0.26287 63 3PX 0.20940 0.27543 -0.22309 0.20449 0.24646 64 3PY -0.19115 -0.26635 0.19115 -0.21489 -0.27050 65 3PZ -0.22309 -0.27543 0.20940 -0.19382 -0.25493 66 8 H 1S -0.36242 -0.22520 -0.22520 -0.38651 0.05752 67 2S -0.22208 -0.14619 -0.14619 -0.33207 0.04941 68 3PX -0.27543 -0.20940 -0.22309 -0.31769 0.04039 69 3PY -0.27543 -0.22309 -0.20940 -0.31568 0.05386 70 3PZ -0.26635 -0.19115 -0.19115 -0.34170 0.05085 71 9 H 1S 0.22520 -0.22520 0.36242 0.14345 -0.36349 72 2S 0.14619 -0.14619 0.22208 0.12324 -0.31229 73 3PX -0.19115 0.19115 -0.26635 -0.12682 0.32135 74 3PY 0.20940 -0.22309 0.27543 0.12386 -0.29532 75 3PZ -0.22309 0.20940 -0.27543 -0.11120 0.30032 76 10 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 77 2S 0.00371 -0.00371 0.00371 0.00000 0.00000 78 2PX 0.10542 -0.10542 -0.40988 -0.12642 0.32035 79 2PY -0.10542 -0.40988 -0.10542 0.21422 0.26966 80 2PZ -0.40988 -0.10542 0.10542 0.34064 -0.05069 81 3S -0.30686 0.30686 -0.30686 0.00000 0.00000 82 3PX 0.00260 -0.00260 -0.33720 -0.09948 0.25207 83 3PY -0.00260 -0.33720 -0.00260 0.16856 0.21218 84 3PZ -0.33720 -0.00260 0.00260 0.26804 -0.03989 85 4XX 0.06847 -0.06847 0.04313 0.01469 -0.03722 86 4YY 0.06847 -0.04313 0.06847 0.02489 0.03133 87 4ZZ 0.04313 -0.06847 0.06847 -0.03958 0.00589 88 4XY 0.55091 0.14477 -0.14477 -0.51382 0.07646 89 4XZ 0.14477 0.55091 0.14477 -0.32313 -0.40675 90 4YZ -0.14477 0.14477 0.55091 0.19069 -0.48321 91 11 H 1S -0.22520 0.22520 0.36242 0.14345 -0.36349 92 2S -0.14619 0.14619 0.22208 0.12324 -0.31229 93 3PX 0.19115 -0.19115 -0.26635 -0.12682 0.32135 94 3PY 0.20940 -0.22309 -0.27543 -0.12386 0.29532 95 3PZ -0.22309 0.20940 0.27543 0.11120 -0.30032 96 12 H 1S -0.22520 -0.36242 -0.22520 0.24306 0.30597 97 2S -0.14619 -0.22208 -0.14619 0.20883 0.26287 98 3PX -0.20940 -0.27543 -0.22309 0.20449 0.24646 99 3PY -0.19115 -0.26635 -0.19115 0.21489 0.27050 100 3PZ -0.22309 -0.27543 -0.20940 0.19382 0.25493 101 13 H 1S 0.36242 0.22520 -0.22520 -0.38651 0.05752 102 2S 0.22208 0.14619 -0.14619 -0.33207 0.04941 103 3PX 0.27543 0.20940 -0.22309 -0.31769 0.04039 104 3PY -0.27543 -0.22309 0.20940 0.31568 -0.05386 105 3PZ -0.26635 -0.19115 0.19115 0.34170 -0.05085 106 14 C 1S 0.01843 0.01843 -0.01843 0.00000 0.00000 107 2S 0.00371 0.00371 -0.00371 0.00000 0.00000 108 2PX -0.10542 -0.10542 -0.40988 0.12642 -0.32035 109 2PY 0.10542 -0.40988 -0.10542 -0.21422 -0.26966 110 2PZ -0.40988 0.10542 -0.10542 0.34064 -0.05069 111 3S -0.30686 -0.30686 0.30686 0.00000 0.00000 112 3PX -0.00260 -0.00260 -0.33720 0.09948 -0.25207 113 3PY 0.00260 -0.33720 -0.00260 -0.16856 -0.21218 114 3PZ -0.33720 0.00260 -0.00260 0.26804 -0.03989 115 4XX 0.06847 0.06847 -0.04313 0.01469 -0.03722 116 4YY 0.06847 0.04313 -0.06847 0.02489 0.03133 117 4ZZ 0.04313 0.06847 -0.06847 -0.03958 0.00589 118 4XY 0.55091 -0.14477 0.14477 -0.51382 0.07646 119 4XZ -0.14477 0.55091 0.14477 0.32313 0.40675 120 4YZ 0.14477 0.14477 0.55091 -0.19069 0.48321 121 15 H 1S 0.36242 -0.22520 0.22520 -0.38651 0.05752 122 2S 0.22208 -0.14619 0.14619 -0.33207 0.04941 123 3PX -0.27543 0.20940 -0.22309 0.31769 -0.04039 124 3PY 0.27543 -0.22309 0.20940 -0.31568 0.05386 125 3PZ -0.26635 0.19115 -0.19115 0.34170 -0.05085 126 16 H 1S -0.22520 -0.22520 -0.36242 0.14345 -0.36349 127 2S -0.14619 -0.14619 -0.22208 0.12324 -0.31229 128 3PX -0.19115 -0.19115 -0.26635 0.12682 -0.32135 129 3PY -0.20940 -0.22309 -0.27543 0.12386 -0.29532 130 3PZ -0.22309 -0.20940 -0.27543 0.11120 -0.30032 131 17 H 1S -0.22520 0.36242 0.22520 0.24306 0.30597 132 2S -0.14619 0.22208 0.14619 0.20883 0.26287 133 3PX 0.20940 -0.27543 -0.22309 -0.20449 -0.24646 134 3PY 0.19115 -0.26635 -0.19115 -0.21489 -0.27050 135 3PZ -0.22309 0.27543 0.20940 0.19382 0.25493 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96322 4.31132 4.33171 4.33171 4.33171 1 1 N 1S -0.52077 -0.23079 0.00000 0.00000 0.00000 2 2S 0.33883 0.44261 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01446 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.01446 5 2PZ 0.00000 0.00000 0.00000 -0.01446 0.00000 6 3S 5.35163 2.48664 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12505 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12505 9 3PZ 0.00000 0.00000 0.00000 0.12505 0.00000 10 4XX -1.58661 -0.86785 0.00000 0.00000 0.00000 11 4YY -1.58661 -0.86785 0.00000 0.00000 0.00000 12 4ZZ -1.58661 -0.86785 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.20342 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.20342 15 4YZ 0.00000 0.00000 0.20342 0.00000 0.00000 16 2 C 1S -0.09711 0.20465 -0.25707 -0.25707 -0.25707 17 2S 0.66392 -1.34376 1.26370 1.26370 1.26370 18 2PX -0.02253 0.02102 0.03760 -0.02658 -0.02658 19 2PY -0.02253 0.02102 -0.02658 -0.02658 0.03760 20 2PZ -0.02253 0.02102 -0.02658 0.03760 -0.02658 21 3S -0.80018 -1.16613 1.33800 1.33800 1.33800 22 3PX 0.20959 0.05597 -0.34693 0.00744 0.00744 23 3PY 0.20959 0.05597 0.00744 0.00744 -0.34693 24 3PZ 0.20959 0.05597 0.00744 -0.34693 0.00744 25 4XX -0.41101 0.92681 -1.01659 -1.04825 -1.04825 26 4YY -0.41101 0.92681 -1.04825 -1.04825 -1.01659 27 4ZZ -0.41101 0.92681 -1.04825 -1.01659 -1.04825 28 4XY 0.12992 0.01681 0.08012 -0.02704 0.08012 29 4XZ 0.12992 0.01681 0.08012 0.08012 -0.02704 30 4YZ 0.12992 0.01681 -0.02704 0.08012 0.08012 31 3 H 1S 0.15523 -0.09956 0.11229 0.10728 0.11229 32 2S 0.02941 0.18067 -0.12276 -0.31378 -0.12276 33 3PX -0.04839 0.08226 -0.05146 -0.10842 -0.10399 34 3PY -0.04839 0.08226 -0.10399 -0.10842 -0.05146 35 3PZ 0.08151 -0.07201 0.11069 0.14679 0.11069 36 4 H 1S 0.15523 -0.09956 0.10728 0.11229 0.11229 37 2S 0.02941 0.18067 -0.31378 -0.12276 -0.12276 38 3PX 0.08151 -0.07201 0.14679 0.11069 0.11069 39 3PY -0.04839 0.08226 -0.10842 -0.10399 -0.05146 40 3PZ -0.04839 0.08226 -0.10842 -0.05146 -0.10399 41 5 H 1S 0.15523 -0.09956 0.11229 0.11229 0.10728 42 2S 0.02941 0.18067 -0.12276 -0.12276 -0.31378 43 3PX -0.04839 0.08226 -0.05146 -0.10399 -0.10842 44 3PY 0.08151 -0.07201 0.11069 0.11069 0.14679 45 3PZ -0.04839 0.08226 -0.10399 -0.05146 -0.10842 46 6 C 1S -0.09711 0.20465 0.25707 -0.25707 0.25707 47 2S 0.66392 -1.34376 -1.26370 1.26370 -1.26370 48 2PX 0.02253 -0.02102 0.03760 0.02658 -0.02658 49 2PY 0.02253 -0.02102 -0.02658 0.02658 0.03760 50 2PZ -0.02253 0.02102 0.02658 0.03760 0.02658 51 3S -0.80018 -1.16613 -1.33800 1.33800 -1.33800 52 3PX -0.20959 -0.05597 -0.34693 -0.00744 0.00744 53 3PY -0.20959 -0.05597 0.00744 -0.00744 -0.34693 54 3PZ 0.20959 0.05597 -0.00744 -0.34693 -0.00744 55 4XX -0.41101 0.92681 1.01659 -1.04825 1.04825 56 4YY -0.41101 0.92681 1.04825 -1.04825 1.01659 57 4ZZ -0.41101 0.92681 1.04825 -1.01659 1.04825 58 4XY 0.12992 0.01681 -0.08012 -0.02704 -0.08012 59 4XZ -0.12992 -0.01681 0.08012 -0.08012 -0.02704 60 4YZ -0.12992 -0.01681 -0.02704 -0.08012 0.08012 61 7 H 1S 0.15523 -0.09956 -0.11229 0.11229 -0.10728 62 2S 0.02941 0.18067 0.12276 -0.12276 0.31378 63 3PX 0.04839 -0.08226 -0.05146 0.10399 -0.10842 64 3PY -0.08151 0.07201 0.11069 -0.11069 0.14679 65 3PZ -0.04839 0.08226 0.10399 -0.05146 0.10842 66 8 H 1S 0.15523 -0.09956 -0.11229 0.10728 -0.11229 67 2S 0.02941 0.18067 0.12276 -0.31378 0.12276 68 3PX 0.04839 -0.08226 -0.05146 0.10842 -0.10399 69 3PY 0.04839 -0.08226 -0.10399 0.10842 -0.05146 70 3PZ 0.08151 -0.07201 -0.11069 0.14679 -0.11069 71 9 H 1S 0.15523 -0.09956 -0.10728 0.11229 -0.11229 72 2S 0.02941 0.18067 0.31378 -0.12276 0.12276 73 3PX -0.08151 0.07201 0.14679 -0.11069 0.11069 74 3PY 0.04839 -0.08226 -0.10842 0.10399 -0.05146 75 3PZ -0.04839 0.08226 0.10842 -0.05146 0.10399 76 10 C 1S -0.09711 0.20465 0.25707 0.25707 -0.25707 77 2S 0.66392 -1.34376 -1.26370 -1.26370 1.26370 78 2PX 0.02253 -0.02102 0.03760 -0.02658 0.02658 79 2PY -0.02253 0.02102 0.02658 0.02658 0.03760 80 2PZ 0.02253 -0.02102 -0.02658 0.03760 0.02658 81 3S -0.80018 -1.16613 -1.33800 -1.33800 1.33800 82 3PX -0.20959 -0.05597 -0.34693 0.00744 -0.00744 83 3PY 0.20959 0.05597 -0.00744 -0.00744 -0.34693 84 3PZ -0.20959 -0.05597 0.00744 -0.34693 -0.00744 85 4XX -0.41101 0.92681 1.01659 1.04825 -1.04825 86 4YY -0.41101 0.92681 1.04825 1.04825 -1.01659 87 4ZZ -0.41101 0.92681 1.04825 1.01659 -1.04825 88 4XY -0.12992 -0.01681 0.08012 -0.02704 -0.08012 89 4XZ 0.12992 0.01681 -0.08012 -0.08012 -0.02704 90 4YZ -0.12992 -0.01681 -0.02704 0.08012 -0.08012 91 11 H 1S 0.15523 -0.09956 -0.10728 -0.11229 0.11229 92 2S 0.02941 0.18067 0.31378 0.12276 -0.12276 93 3PX -0.08151 0.07201 0.14679 0.11069 -0.11069 94 3PY -0.04839 0.08226 0.10842 0.10399 -0.05146 95 3PZ 0.04839 -0.08226 -0.10842 -0.05146 0.10399 96 12 H 1S 0.15523 -0.09956 -0.11229 -0.11229 0.10728 97 2S 0.02941 0.18067 0.12276 0.12276 -0.31378 98 3PX 0.04839 -0.08226 -0.05146 -0.10399 0.10842 99 3PY 0.08151 -0.07201 -0.11069 -0.11069 0.14679 100 3PZ 0.04839 -0.08226 -0.10399 -0.05146 0.10842 101 13 H 1S 0.15523 -0.09956 -0.11229 -0.10728 0.11229 102 2S 0.02941 0.18067 0.12276 0.31378 -0.12276 103 3PX 0.04839 -0.08226 -0.05146 -0.10842 0.10399 104 3PY -0.04839 0.08226 0.10399 0.10842 -0.05146 105 3PZ -0.08151 0.07201 0.11069 0.14679 -0.11069 106 14 C 1S -0.09711 0.20465 -0.25707 0.25707 0.25707 107 2S 0.66392 -1.34376 1.26370 -1.26370 -1.26370 108 2PX -0.02253 0.02102 0.03760 0.02658 0.02658 109 2PY 0.02253 -0.02102 0.02658 -0.02658 0.03760 110 2PZ 0.02253 -0.02102 0.02658 0.03760 -0.02658 111 3S -0.80018 -1.16613 1.33800 -1.33800 -1.33800 112 3PX 0.20959 0.05597 -0.34693 -0.00744 -0.00744 113 3PY -0.20959 -0.05597 -0.00744 0.00744 -0.34693 114 3PZ -0.20959 -0.05597 -0.00744 -0.34693 0.00744 115 4XX -0.41101 0.92681 -1.01659 1.04825 1.04825 116 4YY -0.41101 0.92681 -1.04825 1.04825 1.01659 117 4ZZ -0.41101 0.92681 -1.04825 1.01659 1.04825 118 4XY -0.12992 -0.01681 -0.08012 -0.02704 0.08012 119 4XZ -0.12992 -0.01681 -0.08012 0.08012 -0.02704 120 4YZ 0.12992 0.01681 -0.02704 -0.08012 -0.08012 121 15 H 1S 0.15523 -0.09956 0.11229 -0.10728 -0.11229 122 2S 0.02941 0.18067 -0.12276 0.31378 0.12276 123 3PX -0.04839 0.08226 -0.05146 0.10842 0.10399 124 3PY 0.04839 -0.08226 0.10399 -0.10842 -0.05146 125 3PZ -0.08151 0.07201 -0.11069 0.14679 0.11069 126 16 H 1S 0.15523 -0.09956 0.10728 -0.11229 -0.11229 127 2S 0.02941 0.18067 -0.31378 0.12276 0.12276 128 3PX 0.08151 -0.07201 0.14679 -0.11069 -0.11069 129 3PY 0.04839 -0.08226 0.10842 -0.10399 -0.05146 130 3PZ 0.04839 -0.08226 0.10842 -0.05146 -0.10399 131 17 H 1S 0.15523 -0.09956 0.11229 -0.11229 -0.10728 132 2S 0.02941 0.18067 -0.12276 0.12276 0.31378 133 3PX -0.04839 0.08226 -0.05146 0.10399 0.10842 134 3PY -0.08151 0.07201 -0.11069 0.11069 0.14679 135 3PZ 0.04839 -0.08226 0.10399 -0.05146 -0.10842 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.05980 2 2S -0.11907 0.40080 3 2PX 0.00000 0.00000 0.53112 4 2PY 0.00000 0.00000 0.00000 0.53112 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 6 3S -0.22666 0.50003 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.30746 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30746 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.30746 10 4XX -0.01350 -0.00723 0.00000 0.00000 0.00000 11 4YY -0.01350 -0.00723 0.00000 0.00000 0.00000 12 4ZZ -0.01350 -0.00723 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01606 14 4XZ 0.00000 0.00000 0.00000 0.01606 0.00000 15 4YZ 0.00000 0.00000 0.01606 0.00000 0.00000 16 2 C 1S 0.00668 -0.00965 -0.03324 -0.03324 -0.03324 17 2S -0.01106 0.01517 0.06751 0.06751 0.06751 18 2PX 0.03004 -0.06609 -0.11266 -0.11479 -0.11479 19 2PY 0.03004 -0.06609 -0.11479 -0.11266 -0.11479 20 2PZ 0.03004 -0.06609 -0.11479 -0.11479 -0.11266 21 3S 0.02245 -0.05583 0.03409 0.03409 0.03409 22 3PX 0.00114 -0.00268 -0.04483 -0.02964 -0.02964 23 3PY 0.00114 -0.00268 -0.02964 -0.04483 -0.02964 24 3PZ 0.00114 -0.00268 -0.02964 -0.02964 -0.04483 25 4XX -0.00055 0.00176 -0.00956 0.00298 0.00298 26 4YY -0.00055 0.00176 0.00298 -0.00956 0.00298 27 4ZZ -0.00055 0.00176 0.00298 0.00298 -0.00956 28 4XY -0.00417 0.00939 0.00490 0.00490 0.01560 29 4XZ -0.00417 0.00939 0.00490 0.01560 0.00490 30 4YZ -0.00417 0.00939 0.01560 0.00490 0.00490 31 3 H 1S 0.00746 -0.01947 -0.03042 -0.03042 0.00015 32 2S 0.00522 -0.01253 -0.04534 -0.04534 0.00422 33 3PX 0.00038 -0.00049 -0.00157 -0.00118 -0.00161 34 3PY 0.00038 -0.00049 -0.00118 -0.00157 -0.00161 35 3PZ 0.00037 -0.00090 -0.00151 -0.00151 -0.00181 36 4 H 1S 0.00746 -0.01947 0.00015 -0.03042 -0.03042 37 2S 0.00522 -0.01253 0.00422 -0.04534 -0.04534 38 3PX 0.00037 -0.00090 -0.00181 -0.00151 -0.00151 39 3PY 0.00038 -0.00049 -0.00161 -0.00157 -0.00118 40 3PZ 0.00038 -0.00049 -0.00161 -0.00118 -0.00157 41 5 H 1S 0.00746 -0.01947 -0.03042 0.00015 -0.03042 42 2S 0.00522 -0.01253 -0.04534 0.00422 -0.04534 43 3PX 0.00038 -0.00049 -0.00157 -0.00161 -0.00118 44 3PY 0.00037 -0.00090 -0.00151 -0.00181 -0.00151 45 3PZ 0.00038 -0.00049 -0.00118 -0.00161 -0.00157 46 6 C 1S 0.00668 -0.00965 0.03324 0.03324 -0.03324 47 2S -0.01106 0.01517 -0.06751 -0.06751 0.06751 48 2PX -0.03004 0.06609 -0.11266 -0.11479 0.11479 49 2PY -0.03004 0.06609 -0.11479 -0.11266 0.11479 50 2PZ 0.03004 -0.06609 0.11479 0.11479 -0.11266 51 3S 0.02245 -0.05583 -0.03409 -0.03409 0.03409 52 3PX -0.00114 0.00268 -0.04483 -0.02964 0.02964 53 3PY -0.00114 0.00268 -0.02964 -0.04483 0.02964 54 3PZ 0.00114 -0.00268 0.02964 0.02964 -0.04483 55 4XX -0.00055 0.00176 0.00956 -0.00298 0.00298 56 4YY -0.00055 0.00176 -0.00298 0.00956 0.00298 57 4ZZ -0.00055 0.00176 -0.00298 -0.00298 -0.00956 58 4XY -0.00417 0.00939 -0.00490 -0.00490 0.01560 59 4XZ 0.00417 -0.00939 0.00490 0.01560 -0.00490 60 4YZ 0.00417 -0.00939 0.01560 0.00490 -0.00490 61 7 H 1S 0.00746 -0.01947 0.03042 -0.00015 -0.03042 62 2S 0.00522 -0.01253 0.04534 -0.00422 -0.04534 63 3PX -0.00038 0.00049 -0.00157 -0.00161 0.00118 64 3PY -0.00037 0.00090 -0.00151 -0.00181 0.00151 65 3PZ 0.00038 -0.00049 0.00118 0.00161 -0.00157 66 8 H 1S 0.00746 -0.01947 0.03042 0.03042 0.00015 67 2S 0.00522 -0.01253 0.04534 0.04534 0.00422 68 3PX -0.00038 0.00049 -0.00157 -0.00118 0.00161 69 3PY -0.00038 0.00049 -0.00118 -0.00157 0.00161 70 3PZ 0.00037 -0.00090 0.00151 0.00151 -0.00181 71 9 H 1S 0.00746 -0.01947 -0.00015 0.03042 -0.03042 72 2S 0.00522 -0.01253 -0.00422 0.04534 -0.04534 73 3PX -0.00037 0.00090 -0.00181 -0.00151 0.00151 74 3PY -0.00038 0.00049 -0.00161 -0.00157 0.00118 75 3PZ 0.00038 -0.00049 0.00161 0.00118 -0.00157 76 10 C 1S 0.00668 -0.00965 0.03324 -0.03324 0.03324 77 2S -0.01106 0.01517 -0.06751 0.06751 -0.06751 78 2PX -0.03004 0.06609 -0.11266 0.11479 -0.11479 79 2PY 0.03004 -0.06609 0.11479 -0.11266 0.11479 80 2PZ -0.03004 0.06609 -0.11479 0.11479 -0.11266 81 3S 0.02245 -0.05583 -0.03409 0.03409 -0.03409 82 3PX -0.00114 0.00268 -0.04483 0.02964 -0.02964 83 3PY 0.00114 -0.00268 0.02964 -0.04483 0.02964 84 3PZ -0.00114 0.00268 -0.02964 0.02964 -0.04483 85 4XX -0.00055 0.00176 0.00956 0.00298 -0.00298 86 4YY -0.00055 0.00176 -0.00298 -0.00956 -0.00298 87 4ZZ -0.00055 0.00176 -0.00298 0.00298 0.00956 88 4XY 0.00417 -0.00939 0.00490 -0.00490 0.01560 89 4XZ -0.00417 0.00939 -0.00490 0.01560 -0.00490 90 4YZ 0.00417 -0.00939 0.01560 -0.00490 0.00490 91 11 H 1S 0.00746 -0.01947 -0.00015 -0.03042 0.03042 92 2S 0.00522 -0.01253 -0.00422 -0.04534 0.04534 93 3PX -0.00037 0.00090 -0.00181 0.00151 -0.00151 94 3PY 0.00038 -0.00049 0.00161 -0.00157 0.00118 95 3PZ -0.00038 0.00049 -0.00161 0.00118 -0.00157 96 12 H 1S 0.00746 -0.01947 0.03042 0.00015 0.03042 97 2S 0.00522 -0.01253 0.04534 0.00422 0.04534 98 3PX -0.00038 0.00049 -0.00157 0.00161 -0.00118 99 3PY 0.00037 -0.00090 0.00151 -0.00181 0.00151 100 3PZ -0.00038 0.00049 -0.00118 0.00161 -0.00157 101 13 H 1S 0.00746 -0.01947 0.03042 -0.03042 -0.00015 102 2S 0.00522 -0.01253 0.04534 -0.04534 -0.00422 103 3PX -0.00038 0.00049 -0.00157 0.00118 -0.00161 104 3PY 0.00038 -0.00049 0.00118 -0.00157 0.00161 105 3PZ -0.00037 0.00090 -0.00151 0.00151 -0.00181 106 14 C 1S 0.00668 -0.00965 -0.03324 0.03324 0.03324 107 2S -0.01106 0.01517 0.06751 -0.06751 -0.06751 108 2PX 0.03004 -0.06609 -0.11266 0.11479 0.11479 109 2PY -0.03004 0.06609 0.11479 -0.11266 -0.11479 110 2PZ -0.03004 0.06609 0.11479 -0.11479 -0.11266 111 3S 0.02245 -0.05583 0.03409 -0.03409 -0.03409 112 3PX 0.00114 -0.00268 -0.04483 0.02964 0.02964 113 3PY -0.00114 0.00268 0.02964 -0.04483 -0.02964 114 3PZ -0.00114 0.00268 0.02964 -0.02964 -0.04483 115 4XX -0.00055 0.00176 -0.00956 -0.00298 -0.00298 116 4YY -0.00055 0.00176 0.00298 0.00956 -0.00298 117 4ZZ -0.00055 0.00176 0.00298 -0.00298 0.00956 118 4XY 0.00417 -0.00939 -0.00490 0.00490 0.01560 119 4XZ 0.00417 -0.00939 -0.00490 0.01560 0.00490 120 4YZ -0.00417 0.00939 0.01560 -0.00490 -0.00490 121 15 H 1S 0.00746 -0.01947 -0.03042 0.03042 -0.00015 122 2S 0.00522 -0.01253 -0.04534 0.04534 -0.00422 123 3PX 0.00038 -0.00049 -0.00157 0.00118 0.00161 124 3PY -0.00038 0.00049 0.00118 -0.00157 -0.00161 125 3PZ -0.00037 0.00090 0.00151 -0.00151 -0.00181 126 16 H 1S 0.00746 -0.01947 0.00015 0.03042 0.03042 127 2S 0.00522 -0.01253 0.00422 0.04534 0.04534 128 3PX 0.00037 -0.00090 -0.00181 0.00151 0.00151 129 3PY -0.00038 0.00049 0.00161 -0.00157 -0.00118 130 3PZ -0.00038 0.00049 0.00161 -0.00118 -0.00157 131 17 H 1S 0.00746 -0.01947 -0.03042 -0.00015 0.03042 132 2S 0.00522 -0.01253 -0.04534 -0.00422 0.04534 133 3PX 0.00038 -0.00049 -0.00157 0.00161 0.00118 134 3PY -0.00037 0.00090 0.00151 -0.00181 -0.00151 135 3PZ -0.00038 0.00049 0.00118 -0.00161 -0.00157 6 7 8 9 10 6 3S 0.64202 7 3PX 0.00000 0.18063 8 3PY 0.00000 0.00000 0.18063 9 3PZ 0.00000 0.00000 0.00000 0.18063 10 4XX -0.00884 0.00000 0.00000 0.00000 0.00118 11 4YY -0.00884 0.00000 0.00000 0.00000 -0.00019 12 4ZZ -0.00884 0.00000 0.00000 0.00000 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00784 0.00000 14 4XZ 0.00000 0.00000 0.00784 0.00000 0.00000 15 4YZ 0.00000 0.00784 0.00000 0.00000 0.00000 16 2 C 1S 0.00459 -0.01285 -0.01285 -0.01285 -0.00054 17 2S -0.01274 0.02773 0.02773 0.02773 0.00066 18 2PX -0.08960 -0.05806 -0.07260 -0.07260 0.00954 19 2PY -0.08960 -0.07260 -0.05806 -0.07260 -0.00282 20 2PZ -0.08960 -0.07260 -0.07260 -0.05806 -0.00282 21 3S -0.09908 0.00656 0.00656 0.00656 0.00178 22 3PX -0.00502 -0.02225 -0.01931 -0.01931 0.00441 23 3PY -0.00502 -0.01931 -0.02225 -0.01931 -0.00207 24 3PZ -0.00502 -0.01931 -0.01931 -0.02225 -0.00207 25 4XX 0.00289 -0.00544 0.00208 0.00208 -0.00014 26 4YY 0.00289 0.00208 -0.00544 0.00208 0.00000 27 4ZZ 0.00289 0.00208 0.00208 -0.00544 0.00000 28 4XY 0.01227 0.00316 0.00316 0.00870 -0.00005 29 4XZ 0.01227 0.00316 0.00870 0.00316 -0.00005 30 4YZ 0.01227 0.00870 0.00316 0.00316 -0.00042 31 3 H 1S -0.03827 -0.01887 -0.01887 -0.01092 0.00356 32 2S -0.02080 -0.02474 -0.02474 -0.00354 0.00208 33 3PX 0.00000 -0.00069 -0.00066 -0.00057 0.00004 34 3PY 0.00000 -0.00066 -0.00069 -0.00057 -0.00020 35 3PZ -0.00187 -0.00116 -0.00116 -0.00132 0.00006 36 4 H 1S -0.03827 -0.01092 -0.01887 -0.01887 -0.00493 37 2S -0.02080 -0.00354 -0.02474 -0.02474 -0.00308 38 3PX -0.00187 -0.00132 -0.00116 -0.00116 -0.00001 39 3PY 0.00000 -0.00057 -0.00069 -0.00066 0.00012 40 3PZ 0.00000 -0.00057 -0.00066 -0.00069 0.00012 41 5 H 1S -0.03827 -0.01887 -0.01092 -0.01887 0.00356 42 2S -0.02080 -0.02474 -0.00354 -0.02474 0.00208 43 3PX 0.00000 -0.00069 -0.00057 -0.00066 0.00004 44 3PY -0.00187 -0.00116 -0.00132 -0.00116 0.00006 45 3PZ 0.00000 -0.00066 -0.00057 -0.00069 -0.00020 46 6 C 1S 0.00459 0.01285 0.01285 -0.01285 -0.00054 47 2S -0.01274 -0.02773 -0.02773 0.02773 0.00066 48 2PX 0.08960 -0.05806 -0.07260 0.07260 -0.00954 49 2PY 0.08960 -0.07260 -0.05806 0.07260 0.00282 50 2PZ -0.08960 0.07260 0.07260 -0.05806 -0.00282 51 3S -0.09908 -0.00656 -0.00656 0.00656 0.00178 52 3PX 0.00502 -0.02225 -0.01931 0.01931 -0.00441 53 3PY 0.00502 -0.01931 -0.02225 0.01931 0.00207 54 3PZ -0.00502 0.01931 0.01931 -0.02225 -0.00207 55 4XX 0.00289 0.00544 -0.00208 0.00208 -0.00014 56 4YY 0.00289 -0.00208 0.00544 0.00208 0.00000 57 4ZZ 0.00289 -0.00208 -0.00208 -0.00544 0.00000 58 4XY 0.01227 -0.00316 -0.00316 0.00870 -0.00005 59 4XZ -0.01227 0.00316 0.00870 -0.00316 0.00005 60 4YZ -0.01227 0.00870 0.00316 -0.00316 0.00042 61 7 H 1S -0.03827 0.01887 0.01092 -0.01887 0.00356 62 2S -0.02080 0.02474 0.00354 -0.02474 0.00208 63 3PX 0.00000 -0.00069 -0.00057 0.00066 -0.00004 64 3PY 0.00187 -0.00116 -0.00132 0.00116 -0.00006 65 3PZ 0.00000 0.00066 0.00057 -0.00069 -0.00020 66 8 H 1S -0.03827 0.01887 0.01887 -0.01092 0.00356 67 2S -0.02080 0.02474 0.02474 -0.00354 0.00208 68 3PX 0.00000 -0.00069 -0.00066 0.00057 -0.00004 69 3PY 0.00000 -0.00066 -0.00069 0.00057 0.00020 70 3PZ -0.00187 0.00116 0.00116 -0.00132 0.00006 71 9 H 1S -0.03827 0.01092 0.01887 -0.01887 -0.00493 72 2S -0.02080 0.00354 0.02474 -0.02474 -0.00308 73 3PX 0.00187 -0.00132 -0.00116 0.00116 0.00001 74 3PY 0.00000 -0.00057 -0.00069 0.00066 -0.00012 75 3PZ 0.00000 0.00057 0.00066 -0.00069 0.00012 76 10 C 1S 0.00459 0.01285 -0.01285 0.01285 -0.00054 77 2S -0.01274 -0.02773 0.02773 -0.02773 0.00066 78 2PX 0.08960 -0.05806 0.07260 -0.07260 -0.00954 79 2PY -0.08960 0.07260 -0.05806 0.07260 -0.00282 80 2PZ 0.08960 -0.07260 0.07260 -0.05806 0.00282 81 3S -0.09908 -0.00656 0.00656 -0.00656 0.00178 82 3PX 0.00502 -0.02225 0.01931 -0.01931 -0.00441 83 3PY -0.00502 0.01931 -0.02225 0.01931 -0.00207 84 3PZ 0.00502 -0.01931 0.01931 -0.02225 0.00207 85 4XX 0.00289 0.00544 0.00208 -0.00208 -0.00014 86 4YY 0.00289 -0.00208 -0.00544 -0.00208 0.00000 87 4ZZ 0.00289 -0.00208 0.00208 0.00544 0.00000 88 4XY -0.01227 0.00316 -0.00316 0.00870 0.00005 89 4XZ 0.01227 -0.00316 0.00870 -0.00316 -0.00005 90 4YZ -0.01227 0.00870 -0.00316 0.00316 0.00042 91 11 H 1S -0.03827 0.01092 -0.01887 0.01887 -0.00493 92 2S -0.02080 0.00354 -0.02474 0.02474 -0.00308 93 3PX 0.00187 -0.00132 0.00116 -0.00116 0.00001 94 3PY 0.00000 0.00057 -0.00069 0.00066 0.00012 95 3PZ 0.00000 -0.00057 0.00066 -0.00069 -0.00012 96 12 H 1S -0.03827 0.01887 -0.01092 0.01887 0.00356 97 2S -0.02080 0.02474 -0.00354 0.02474 0.00208 98 3PX 0.00000 -0.00069 0.00057 -0.00066 -0.00004 99 3PY -0.00187 0.00116 -0.00132 0.00116 0.00006 100 3PZ 0.00000 -0.00066 0.00057 -0.00069 0.00020 101 13 H 1S -0.03827 0.01887 -0.01887 0.01092 0.00356 102 2S -0.02080 0.02474 -0.02474 0.00354 0.00208 103 3PX 0.00000 -0.00069 0.00066 -0.00057 -0.00004 104 3PY 0.00000 0.00066 -0.00069 0.00057 -0.00020 105 3PZ 0.00187 -0.00116 0.00116 -0.00132 -0.00006 106 14 C 1S 0.00459 -0.01285 0.01285 0.01285 -0.00054 107 2S -0.01274 0.02773 -0.02773 -0.02773 0.00066 108 2PX -0.08960 -0.05806 0.07260 0.07260 0.00954 109 2PY 0.08960 0.07260 -0.05806 -0.07260 0.00282 110 2PZ 0.08960 0.07260 -0.07260 -0.05806 0.00282 111 3S -0.09908 0.00656 -0.00656 -0.00656 0.00178 112 3PX -0.00502 -0.02225 0.01931 0.01931 0.00441 113 3PY 0.00502 0.01931 -0.02225 -0.01931 0.00207 114 3PZ 0.00502 0.01931 -0.01931 -0.02225 0.00207 115 4XX 0.00289 -0.00544 -0.00208 -0.00208 -0.00014 116 4YY 0.00289 0.00208 0.00544 -0.00208 0.00000 117 4ZZ 0.00289 0.00208 -0.00208 0.00544 0.00000 118 4XY -0.01227 -0.00316 0.00316 0.00870 0.00005 119 4XZ -0.01227 -0.00316 0.00870 0.00316 0.00005 120 4YZ 0.01227 0.00870 -0.00316 -0.00316 -0.00042 121 15 H 1S -0.03827 -0.01887 0.01887 0.01092 0.00356 122 2S -0.02080 -0.02474 0.02474 0.00354 0.00208 123 3PX 0.00000 -0.00069 0.00066 0.00057 0.00004 124 3PY 0.00000 0.00066 -0.00069 -0.00057 0.00020 125 3PZ 0.00187 0.00116 -0.00116 -0.00132 -0.00006 126 16 H 1S -0.03827 -0.01092 0.01887 0.01887 -0.00493 127 2S -0.02080 -0.00354 0.02474 0.02474 -0.00308 128 3PX -0.00187 -0.00132 0.00116 0.00116 -0.00001 129 3PY 0.00000 0.00057 -0.00069 -0.00066 -0.00012 130 3PZ 0.00000 0.00057 -0.00066 -0.00069 -0.00012 131 17 H 1S -0.03827 -0.01887 0.01092 0.01887 0.00356 132 2S -0.02080 -0.02474 0.00354 0.02474 0.00208 133 3PX 0.00000 -0.00069 0.00057 0.00066 0.00004 134 3PY 0.00187 0.00116 -0.00132 -0.00116 -0.00006 135 3PZ 0.00000 0.00066 -0.00057 -0.00069 0.00020 11 12 13 14 15 11 4YY 0.00118 12 4ZZ -0.00019 0.00118 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00136 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 C 1S -0.00054 -0.00054 -0.00381 -0.00381 -0.00381 17 2S 0.00066 0.00066 0.00697 0.00697 0.00697 18 2PX -0.00282 -0.00282 0.00024 0.00024 -0.00947 19 2PY 0.00954 -0.00282 0.00024 -0.00947 0.00024 20 2PZ -0.00282 0.00954 -0.00947 0.00024 0.00024 21 3S 0.00178 0.00178 0.00741 0.00741 0.00741 22 3PX -0.00207 -0.00207 0.00040 0.00040 -0.00426 23 3PY 0.00441 -0.00207 0.00040 -0.00426 0.00040 24 3PZ -0.00207 0.00441 -0.00426 0.00040 0.00040 25 4XX 0.00000 0.00000 -0.00009 -0.00009 -0.00029 26 4YY -0.00014 0.00000 -0.00009 -0.00029 -0.00009 27 4ZZ 0.00000 -0.00014 -0.00029 -0.00009 -0.00009 28 4XY -0.00005 -0.00042 0.00077 -0.00004 -0.00004 29 4XZ -0.00042 -0.00005 -0.00004 0.00077 -0.00004 30 4YZ -0.00005 -0.00005 -0.00004 -0.00004 0.00077 31 3 H 1S 0.00356 -0.00493 0.00664 -0.00150 -0.00150 32 2S 0.00208 -0.00308 0.00409 -0.00305 -0.00305 33 3PX -0.00020 0.00012 -0.00026 0.00002 -0.00015 34 3PY 0.00004 0.00012 -0.00026 -0.00015 0.00002 35 3PZ 0.00006 -0.00001 0.00005 0.00008 0.00008 36 4 H 1S 0.00356 0.00356 -0.00150 -0.00150 0.00664 37 2S 0.00208 0.00208 -0.00305 -0.00305 0.00409 38 3PX 0.00006 0.00006 0.00008 0.00008 0.00005 39 3PY 0.00004 -0.00020 0.00002 -0.00015 -0.00026 40 3PZ -0.00020 0.00004 -0.00015 0.00002 -0.00026 41 5 H 1S -0.00493 0.00356 -0.00150 0.00664 -0.00150 42 2S -0.00308 0.00208 -0.00305 0.00409 -0.00305 43 3PX 0.00012 -0.00020 0.00002 -0.00026 -0.00015 44 3PY -0.00001 0.00006 0.00008 0.00005 0.00008 45 3PZ 0.00012 0.00004 -0.00015 -0.00026 0.00002 46 6 C 1S -0.00054 -0.00054 -0.00381 0.00381 0.00381 47 2S 0.00066 0.00066 0.00697 -0.00697 -0.00697 48 2PX 0.00282 0.00282 -0.00024 0.00024 -0.00947 49 2PY -0.00954 0.00282 -0.00024 -0.00947 0.00024 50 2PZ -0.00282 0.00954 -0.00947 -0.00024 -0.00024 51 3S 0.00178 0.00178 0.00741 -0.00741 -0.00741 52 3PX 0.00207 0.00207 -0.00040 0.00040 -0.00426 53 3PY -0.00441 0.00207 -0.00040 -0.00426 0.00040 54 3PZ -0.00207 0.00441 -0.00426 -0.00040 -0.00040 55 4XX 0.00000 0.00000 -0.00009 0.00009 0.00029 56 4YY -0.00014 0.00000 -0.00009 0.00029 0.00009 57 4ZZ 0.00000 -0.00014 -0.00029 0.00009 0.00009 58 4XY -0.00005 -0.00042 0.00077 0.00004 0.00004 59 4XZ 0.00042 0.00005 0.00004 0.00077 -0.00004 60 4YZ 0.00005 0.00005 0.00004 -0.00004 0.00077 61 7 H 1S -0.00493 0.00356 -0.00150 -0.00664 0.00150 62 2S -0.00308 0.00208 -0.00305 -0.00409 0.00305 63 3PX -0.00012 0.00020 -0.00002 -0.00026 -0.00015 64 3PY 0.00001 -0.00006 -0.00008 0.00005 0.00008 65 3PZ 0.00012 0.00004 -0.00015 0.00026 -0.00002 66 8 H 1S 0.00356 -0.00493 0.00664 0.00150 0.00150 67 2S 0.00208 -0.00308 0.00409 0.00305 0.00305 68 3PX 0.00020 -0.00012 0.00026 0.00002 -0.00015 69 3PY -0.00004 -0.00012 0.00026 -0.00015 0.00002 70 3PZ 0.00006 -0.00001 0.00005 -0.00008 -0.00008 71 9 H 1S 0.00356 0.00356 -0.00150 0.00150 -0.00664 72 2S 0.00208 0.00208 -0.00305 0.00305 -0.00409 73 3PX -0.00006 -0.00006 -0.00008 0.00008 0.00005 74 3PY -0.00004 0.00020 -0.00002 -0.00015 -0.00026 75 3PZ -0.00020 0.00004 -0.00015 -0.00002 0.00026 76 10 C 1S -0.00054 -0.00054 0.00381 -0.00381 0.00381 77 2S 0.00066 0.00066 -0.00697 0.00697 -0.00697 78 2PX 0.00282 0.00282 0.00024 -0.00024 -0.00947 79 2PY 0.00954 -0.00282 -0.00024 -0.00947 -0.00024 80 2PZ 0.00282 -0.00954 -0.00947 -0.00024 0.00024 81 3S 0.00178 0.00178 -0.00741 0.00741 -0.00741 82 3PX 0.00207 0.00207 0.00040 -0.00040 -0.00426 83 3PY 0.00441 -0.00207 -0.00040 -0.00426 -0.00040 84 3PZ 0.00207 -0.00441 -0.00426 -0.00040 0.00040 85 4XX 0.00000 0.00000 0.00009 -0.00009 0.00029 86 4YY -0.00014 0.00000 0.00009 -0.00029 0.00009 87 4ZZ 0.00000 -0.00014 0.00029 -0.00009 0.00009 88 4XY 0.00005 0.00042 0.00077 0.00004 -0.00004 89 4XZ -0.00042 -0.00005 0.00004 0.00077 0.00004 90 4YZ 0.00005 0.00005 -0.00004 0.00004 0.00077 91 11 H 1S 0.00356 0.00356 0.00150 -0.00150 -0.00664 92 2S 0.00208 0.00208 0.00305 -0.00305 -0.00409 93 3PX -0.00006 -0.00006 0.00008 -0.00008 0.00005 94 3PY 0.00004 -0.00020 -0.00002 -0.00015 0.00026 95 3PZ 0.00020 -0.00004 -0.00015 -0.00002 -0.00026 96 12 H 1S -0.00493 0.00356 0.00150 0.00664 0.00150 97 2S -0.00308 0.00208 0.00305 0.00409 0.00305 98 3PX -0.00012 0.00020 0.00002 0.00026 -0.00015 99 3PY -0.00001 0.00006 -0.00008 0.00005 -0.00008 100 3PZ -0.00012 -0.00004 -0.00015 0.00026 0.00002 101 13 H 1S 0.00356 -0.00493 -0.00664 -0.00150 0.00150 102 2S 0.00208 -0.00308 -0.00409 -0.00305 0.00305 103 3PX 0.00020 -0.00012 -0.00026 -0.00002 -0.00015 104 3PY 0.00004 0.00012 0.00026 -0.00015 -0.00002 105 3PZ -0.00006 0.00001 0.00005 -0.00008 0.00008 106 14 C 1S -0.00054 -0.00054 0.00381 0.00381 -0.00381 107 2S 0.00066 0.00066 -0.00697 -0.00697 0.00697 108 2PX -0.00282 -0.00282 -0.00024 -0.00024 -0.00947 109 2PY -0.00954 0.00282 0.00024 -0.00947 -0.00024 110 2PZ 0.00282 -0.00954 -0.00947 0.00024 -0.00024 111 3S 0.00178 0.00178 -0.00741 -0.00741 0.00741 112 3PX -0.00207 -0.00207 -0.00040 -0.00040 -0.00426 113 3PY -0.00441 0.00207 0.00040 -0.00426 -0.00040 114 3PZ 0.00207 -0.00441 -0.00426 0.00040 -0.00040 115 4XX 0.00000 0.00000 0.00009 0.00009 -0.00029 116 4YY -0.00014 0.00000 0.00009 0.00029 -0.00009 117 4ZZ 0.00000 -0.00014 0.00029 0.00009 -0.00009 118 4XY 0.00005 0.00042 0.00077 -0.00004 0.00004 119 4XZ 0.00042 0.00005 -0.00004 0.00077 0.00004 120 4YZ -0.00005 -0.00005 0.00004 0.00004 0.00077 121 15 H 1S 0.00356 -0.00493 -0.00664 0.00150 -0.00150 122 2S 0.00208 -0.00308 -0.00409 0.00305 -0.00305 123 3PX -0.00020 0.00012 0.00026 -0.00002 -0.00015 124 3PY -0.00004 -0.00012 -0.00026 -0.00015 -0.00002 125 3PZ -0.00006 0.00001 0.00005 0.00008 -0.00008 126 16 H 1S 0.00356 0.00356 0.00150 0.00150 0.00664 127 2S 0.00208 0.00208 0.00305 0.00305 0.00409 128 3PX 0.00006 0.00006 -0.00008 -0.00008 0.00005 129 3PY -0.00004 0.00020 0.00002 -0.00015 0.00026 130 3PZ 0.00020 -0.00004 -0.00015 0.00002 0.00026 131 17 H 1S -0.00493 0.00356 0.00150 -0.00664 -0.00150 132 2S -0.00308 0.00208 0.00305 -0.00409 -0.00305 133 3PX 0.00012 -0.00020 -0.00002 0.00026 -0.00015 134 3PY 0.00001 -0.00006 0.00008 0.00005 -0.00008 135 3PZ -0.00012 -0.00004 -0.00015 -0.00026 -0.00002 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.05908 0.31572 18 2PX -0.00989 0.01629 0.39267 19 2PY -0.00989 0.01629 -0.04563 0.39267 20 2PZ -0.00989 0.01629 -0.04563 -0.04563 0.39267 21 3S -0.17760 0.28732 0.04314 0.04314 0.04314 22 3PX -0.00098 0.00416 0.16218 -0.03888 -0.03888 23 3PY -0.00098 0.00416 -0.03888 0.16218 -0.03888 24 3PZ -0.00098 0.00416 -0.03888 -0.03888 0.16218 25 4XX -0.01402 -0.00796 -0.00396 0.00053 0.00053 26 4YY -0.01402 -0.00796 0.00053 -0.00396 0.00053 27 4ZZ -0.01402 -0.00796 0.00053 0.00053 -0.00396 28 4XY 0.00003 -0.00028 -0.00115 -0.00115 -0.02167 29 4XZ 0.00003 -0.00028 -0.00115 -0.02167 -0.00115 30 4YZ 0.00003 -0.00028 -0.02167 -0.00115 -0.00115 31 3 H 1S -0.05842 0.11408 0.15090 0.15090 -0.16922 32 2S -0.01082 0.03057 0.10989 0.10989 -0.12494 33 3PX 0.00309 -0.00580 0.00120 -0.00636 0.00473 34 3PY 0.00309 -0.00580 -0.00636 0.00120 0.00473 35 3PZ -0.00368 0.00660 0.00326 0.00326 0.00196 36 4 H 1S -0.05842 0.11408 -0.16922 0.15090 0.15090 37 2S -0.01082 0.03057 -0.12494 0.10989 0.10989 38 3PX -0.00368 0.00660 0.00196 0.00326 0.00326 39 3PY 0.00309 -0.00580 0.00473 0.00120 -0.00636 40 3PZ 0.00309 -0.00580 0.00473 -0.00636 0.00120 41 5 H 1S -0.05842 0.11408 0.15090 -0.16922 0.15090 42 2S -0.01082 0.03057 0.10989 -0.12494 0.10989 43 3PX 0.00309 -0.00580 0.00120 0.00473 -0.00636 44 3PY -0.00368 0.00660 0.00326 0.00196 0.00326 45 3PZ 0.00309 -0.00580 -0.00636 0.00473 0.00120 46 6 C 1S -0.00341 0.00556 -0.00827 -0.00827 0.00334 47 2S 0.00556 -0.01315 0.01910 0.01910 -0.00787 48 2PX 0.00827 -0.01910 0.01544 0.03941 0.00395 49 2PY 0.00827 -0.01910 0.03941 0.01544 0.00395 50 2PZ 0.00334 -0.00787 -0.00395 -0.00395 -0.00851 51 3S 0.01192 -0.01697 0.04001 0.04001 -0.03430 52 3PX 0.00626 -0.00953 0.00400 0.02794 0.00334 53 3PY 0.00626 -0.00953 0.02794 0.00400 0.00334 54 3PZ 0.00593 -0.00971 -0.00312 -0.00312 0.00655 55 4XX -0.00065 0.00106 -0.00240 -0.00298 -0.00147 56 4YY -0.00065 0.00106 -0.00298 -0.00240 -0.00147 57 4ZZ 0.00003 -0.00070 0.00320 0.00320 0.00298 58 4XY -0.00071 0.00182 -0.00436 -0.00436 -0.00116 59 4XZ -0.00093 0.00212 -0.00267 -0.00336 -0.00026 60 4YZ -0.00093 0.00212 -0.00336 -0.00267 -0.00026 61 7 H 1S 0.00378 -0.00865 0.01609 0.00448 -0.00229 62 2S 0.00095 -0.00414 0.00219 0.00950 0.00570 63 3PX 0.00007 -0.00047 0.00042 0.00098 0.00038 64 3PY -0.00016 0.00014 -0.00041 0.00075 0.00074 65 3PZ -0.00024 0.00031 -0.00054 0.00009 0.00025 66 8 H 1S -0.00759 0.01739 -0.02492 -0.02492 -0.00648 67 2S -0.00750 0.01904 -0.03835 -0.03835 -0.00080 68 3PX -0.00008 0.00022 -0.00011 0.00024 -0.00025 69 3PY -0.00008 0.00022 0.00024 -0.00011 -0.00025 70 3PZ 0.00015 -0.00021 -0.00026 -0.00026 -0.00006 71 9 H 1S 0.00378 -0.00865 0.00448 0.01609 -0.00229 72 2S 0.00095 -0.00414 0.00950 0.00219 0.00570 73 3PX -0.00016 0.00014 0.00075 -0.00041 0.00074 74 3PY 0.00007 -0.00047 0.00098 0.00042 0.00038 75 3PZ -0.00024 0.00031 0.00009 -0.00054 0.00025 76 10 C 1S -0.00341 0.00556 -0.00827 0.00334 -0.00827 77 2S 0.00556 -0.01315 0.01910 -0.00787 0.01910 78 2PX 0.00827 -0.01910 0.01544 0.00395 0.03941 79 2PY 0.00334 -0.00787 -0.00395 -0.00851 -0.00395 80 2PZ 0.00827 -0.01910 0.03941 0.00395 0.01544 81 3S 0.01192 -0.01697 0.04001 -0.03430 0.04001 82 3PX 0.00626 -0.00953 0.00400 0.00334 0.02794 83 3PY 0.00593 -0.00971 -0.00312 0.00655 -0.00312 84 3PZ 0.00626 -0.00953 0.02794 0.00334 0.00400 85 4XX -0.00065 0.00106 -0.00240 -0.00147 -0.00298 86 4YY 0.00003 -0.00070 0.00320 0.00298 0.00320 87 4ZZ -0.00065 0.00106 -0.00298 -0.00147 -0.00240 88 4XY -0.00093 0.00212 -0.00267 -0.00026 -0.00336 89 4XZ -0.00071 0.00182 -0.00436 -0.00116 -0.00436 90 4YZ -0.00093 0.00212 -0.00336 -0.00026 -0.00267 91 11 H 1S 0.00378 -0.00865 0.00448 -0.00229 0.01609 92 2S 0.00095 -0.00414 0.00950 0.00570 0.00219 93 3PX -0.00016 0.00014 0.00075 0.00074 -0.00041 94 3PY -0.00024 0.00031 0.00009 0.00025 -0.00054 95 3PZ 0.00007 -0.00047 0.00098 0.00038 0.00042 96 12 H 1S -0.00759 0.01739 -0.02492 -0.00648 -0.02492 97 2S -0.00750 0.01904 -0.03835 -0.00080 -0.03835 98 3PX -0.00008 0.00022 -0.00011 -0.00025 0.00024 99 3PY 0.00015 -0.00021 -0.00026 -0.00006 -0.00026 100 3PZ -0.00008 0.00022 0.00024 -0.00025 -0.00011 101 13 H 1S 0.00378 -0.00865 0.01609 -0.00229 0.00448 102 2S 0.00095 -0.00414 0.00219 0.00570 0.00950 103 3PX 0.00007 -0.00047 0.00042 0.00038 0.00098 104 3PY -0.00024 0.00031 -0.00054 0.00025 0.00009 105 3PZ -0.00016 0.00014 -0.00041 0.00074 0.00075 106 14 C 1S -0.00341 0.00556 0.00334 -0.00827 -0.00827 107 2S 0.00556 -0.01315 -0.00787 0.01910 0.01910 108 2PX 0.00334 -0.00787 -0.00851 -0.00395 -0.00395 109 2PY 0.00827 -0.01910 0.00395 0.01544 0.03941 110 2PZ 0.00827 -0.01910 0.00395 0.03941 0.01544 111 3S 0.01192 -0.01697 -0.03430 0.04001 0.04001 112 3PX 0.00593 -0.00971 0.00655 -0.00312 -0.00312 113 3PY 0.00626 -0.00953 0.00334 0.00400 0.02794 114 3PZ 0.00626 -0.00953 0.00334 0.02794 0.00400 115 4XX 0.00003 -0.00070 0.00298 0.00320 0.00320 116 4YY -0.00065 0.00106 -0.00147 -0.00240 -0.00298 117 4ZZ -0.00065 0.00106 -0.00147 -0.00298 -0.00240 118 4XY -0.00093 0.00212 -0.00026 -0.00267 -0.00336 119 4XZ -0.00093 0.00212 -0.00026 -0.00336 -0.00267 120 4YZ -0.00071 0.00182 -0.00116 -0.00436 -0.00436 121 15 H 1S 0.00378 -0.00865 -0.00229 0.01609 0.00448 122 2S 0.00095 -0.00414 0.00570 0.00219 0.00950 123 3PX -0.00024 0.00031 0.00025 -0.00054 0.00009 124 3PY 0.00007 -0.00047 0.00038 0.00042 0.00098 125 3PZ -0.00016 0.00014 0.00074 -0.00041 0.00075 126 16 H 1S -0.00759 0.01739 -0.00648 -0.02492 -0.02492 127 2S -0.00750 0.01904 -0.00080 -0.03835 -0.03835 128 3PX 0.00015 -0.00021 -0.00006 -0.00026 -0.00026 129 3PY -0.00008 0.00022 -0.00025 -0.00011 0.00024 130 3PZ -0.00008 0.00022 -0.00025 0.00024 -0.00011 131 17 H 1S 0.00378 -0.00865 -0.00229 0.00448 0.01609 132 2S 0.00095 -0.00414 0.00570 0.00950 0.00219 133 3PX -0.00024 0.00031 0.00025 0.00009 -0.00054 134 3PY -0.00016 0.00014 0.00074 0.00075 -0.00041 135 3PZ 0.00007 -0.00047 0.00038 0.00098 0.00042 21 22 23 24 25 21 3S 0.29852 22 3PX 0.00741 0.07122 23 3PY 0.00741 -0.02230 0.07122 24 3PZ 0.00741 -0.02230 -0.02230 0.07122 25 4XX -0.00676 -0.00132 0.00037 0.00037 0.00056 26 4YY -0.00676 0.00037 -0.00132 0.00037 0.00021 27 4ZZ -0.00676 0.00037 0.00037 -0.00132 0.00021 28 4XY -0.00315 0.00115 0.00115 -0.00844 0.00009 29 4XZ -0.00315 0.00115 -0.00844 0.00115 0.00009 30 4YZ -0.00315 -0.00844 0.00115 0.00115 0.00004 31 3 H 1S 0.11621 0.06141 0.06141 -0.08595 -0.00366 32 2S 0.03285 0.04544 0.04544 -0.06248 -0.00127 33 3PX -0.00530 0.00059 -0.00290 0.00219 0.00012 34 3PY -0.00530 -0.00290 0.00059 0.00219 0.00019 35 3PZ 0.00683 0.00101 0.00101 0.00038 -0.00017 36 4 H 1S 0.11621 -0.08595 0.06141 0.06141 -0.00115 37 2S 0.03285 -0.06248 0.04544 0.04544 -0.00008 38 3PX 0.00683 0.00038 0.00101 0.00101 -0.00015 39 3PY -0.00530 0.00219 0.00059 -0.00290 0.00008 40 3PZ -0.00530 0.00219 -0.00290 0.00059 0.00008 41 5 H 1S 0.11621 0.06141 -0.08595 0.06141 -0.00366 42 2S 0.03285 0.04544 -0.06248 0.04544 -0.00127 43 3PX -0.00530 0.00059 0.00219 -0.00290 0.00012 44 3PY 0.00683 0.00101 0.00038 0.00101 -0.00017 45 3PZ -0.00530 -0.00290 0.00219 0.00059 0.00019 46 6 C 1S 0.01192 -0.00626 -0.00626 0.00593 -0.00065 47 2S -0.01697 0.00953 0.00953 -0.00971 0.00106 48 2PX -0.04001 0.00400 0.02794 0.00312 0.00240 49 2PY -0.04001 0.02794 0.00400 0.00312 0.00298 50 2PZ -0.03430 -0.00334 -0.00334 0.00655 -0.00147 51 3S -0.01409 0.01465 0.01465 -0.02244 0.00004 52 3PX -0.01465 -0.00164 0.01497 0.00142 0.00091 53 3PY -0.01465 0.01497 -0.00164 0.00142 0.00064 54 3PZ -0.02244 -0.00142 -0.00142 0.00812 -0.00014 55 4XX 0.00004 -0.00091 -0.00064 -0.00014 -0.00015 56 4YY 0.00004 -0.00064 -0.00091 -0.00014 0.00016 57 4ZZ 0.00051 0.00095 0.00095 0.00102 -0.00003 58 4XY 0.00133 -0.00106 -0.00106 -0.00032 0.00016 59 4XZ 0.00361 -0.00164 -0.00178 -0.00017 -0.00011 60 4YZ 0.00361 -0.00178 -0.00164 -0.00017 -0.00031 61 7 H 1S -0.01852 0.01052 -0.00308 -0.00009 -0.00036 62 2S -0.01053 0.00247 0.00087 0.00376 -0.00070 63 3PX -0.00122 0.00027 0.00042 0.00020 0.00004 64 3PY 0.00017 -0.00019 0.00037 0.00033 0.00004 65 3PZ 0.00030 -0.00046 0.00016 0.00026 -0.00003 66 8 H 1S 0.03879 -0.01166 -0.01166 -0.00845 -0.00107 67 2S 0.03448 -0.01656 -0.01656 -0.00177 -0.00091 68 3PX 0.00068 -0.00016 0.00024 -0.00036 0.00001 69 3PY 0.00068 0.00024 -0.00016 -0.00036 0.00001 70 3PZ -0.00028 -0.00012 -0.00012 -0.00008 -0.00003 71 9 H 1S -0.01852 -0.00308 0.01052 -0.00009 -0.00010 72 2S -0.01053 0.00087 0.00247 0.00376 -0.00006 73 3PX 0.00017 0.00037 -0.00019 0.00033 0.00003 74 3PY -0.00122 0.00042 0.00027 0.00020 0.00003 75 3PZ 0.00030 0.00016 -0.00046 0.00026 -0.00002 76 10 C 1S 0.01192 -0.00626 0.00593 -0.00626 -0.00065 77 2S -0.01697 0.00953 -0.00971 0.00953 0.00106 78 2PX -0.04001 0.00400 0.00312 0.02794 0.00240 79 2PY -0.03430 -0.00334 0.00655 -0.00334 -0.00147 80 2PZ -0.04001 0.02794 0.00312 0.00400 0.00298 81 3S -0.01409 0.01465 -0.02244 0.01465 0.00004 82 3PX -0.01465 -0.00164 0.00142 0.01497 0.00091 83 3PY -0.02244 -0.00142 0.00812 -0.00142 -0.00014 84 3PZ -0.01465 0.01497 0.00142 -0.00164 0.00064 85 4XX 0.00004 -0.00091 -0.00014 -0.00064 -0.00015 86 4YY 0.00051 0.00095 0.00102 0.00095 -0.00003 87 4ZZ 0.00004 -0.00064 -0.00014 -0.00091 0.00016 88 4XY 0.00361 -0.00164 -0.00017 -0.00178 -0.00011 89 4XZ 0.00133 -0.00106 -0.00032 -0.00106 0.00016 90 4YZ 0.00361 -0.00178 -0.00017 -0.00164 -0.00031 91 11 H 1S -0.01852 -0.00308 -0.00009 0.01052 -0.00010 92 2S -0.01053 0.00087 0.00376 0.00247 -0.00006 93 3PX 0.00017 0.00037 0.00033 -0.00019 0.00003 94 3PY 0.00030 0.00016 0.00026 -0.00046 -0.00002 95 3PZ -0.00122 0.00042 0.00020 0.00027 0.00003 96 12 H 1S 0.03879 -0.01166 -0.00845 -0.01166 -0.00107 97 2S 0.03448 -0.01656 -0.00177 -0.01656 -0.00091 98 3PX 0.00068 -0.00016 -0.00036 0.00024 0.00001 99 3PY -0.00028 -0.00012 -0.00008 -0.00012 -0.00003 100 3PZ 0.00068 0.00024 -0.00036 -0.00016 0.00001 101 13 H 1S -0.01852 0.01052 -0.00009 -0.00308 -0.00036 102 2S -0.01053 0.00247 0.00376 0.00087 -0.00070 103 3PX -0.00122 0.00027 0.00020 0.00042 0.00004 104 3PY 0.00030 -0.00046 0.00026 0.00016 -0.00003 105 3PZ 0.00017 -0.00019 0.00033 0.00037 0.00004 106 14 C 1S 0.01192 0.00593 -0.00626 -0.00626 0.00003 107 2S -0.01697 -0.00971 0.00953 0.00953 -0.00070 108 2PX -0.03430 0.00655 -0.00334 -0.00334 0.00298 109 2PY -0.04001 0.00312 0.00400 0.02794 -0.00320 110 2PZ -0.04001 0.00312 0.02794 0.00400 -0.00320 111 3S -0.01409 -0.02244 0.01465 0.01465 0.00051 112 3PX -0.02244 0.00812 -0.00142 -0.00142 0.00102 113 3PY -0.01465 0.00142 -0.00164 0.01497 -0.00095 114 3PZ -0.01465 0.00142 0.01497 -0.00164 -0.00095 115 4XX 0.00051 0.00102 0.00095 0.00095 0.00011 116 4YY 0.00004 -0.00014 -0.00091 -0.00064 -0.00003 117 4ZZ 0.00004 -0.00014 -0.00064 -0.00091 -0.00003 118 4XY 0.00361 -0.00017 -0.00164 -0.00178 0.00016 119 4XZ 0.00361 -0.00017 -0.00178 -0.00164 0.00016 120 4YZ 0.00133 -0.00032 -0.00106 -0.00106 -0.00031 121 15 H 1S -0.01852 -0.00009 0.01052 -0.00308 0.00101 122 2S -0.01053 0.00376 0.00247 0.00087 0.00097 123 3PX 0.00030 0.00026 -0.00046 0.00016 0.00002 124 3PY -0.00122 0.00020 0.00027 0.00042 -0.00003 125 3PZ 0.00017 0.00033 -0.00019 0.00037 -0.00007 126 16 H 1S 0.03879 -0.00845 -0.01166 -0.01166 0.00075 127 2S 0.03448 -0.00177 -0.01656 -0.01656 0.00040 128 3PX -0.00028 -0.00008 -0.00012 -0.00012 0.00008 129 3PY 0.00068 -0.00036 -0.00016 0.00024 -0.00002 130 3PZ 0.00068 -0.00036 0.00024 -0.00016 -0.00002 131 17 H 1S -0.01852 -0.00009 -0.00308 0.01052 0.00101 132 2S -0.01053 0.00376 0.00087 0.00247 0.00097 133 3PX 0.00030 0.00026 0.00016 -0.00046 0.00002 134 3PY 0.00017 0.00033 0.00037 -0.00019 -0.00007 135 3PZ -0.00122 0.00020 0.00042 0.00027 -0.00003 26 27 28 29 30 26 4YY 0.00056 27 4ZZ 0.00021 0.00056 28 4XY 0.00009 0.00004 0.00150 29 4XZ 0.00004 0.00009 0.00028 0.00150 30 4YZ 0.00009 0.00009 0.00028 0.00028 0.00150 31 3 H 1S -0.00366 -0.00115 0.00735 -0.00840 -0.00840 32 2S -0.00127 -0.00008 0.00586 -0.00645 -0.00645 33 3PX 0.00019 0.00008 -0.00024 0.00029 -0.00007 34 3PY 0.00012 0.00008 -0.00024 -0.00007 0.00029 35 3PZ -0.00017 -0.00015 -0.00016 -0.00022 -0.00022 36 4 H 1S -0.00366 -0.00366 -0.00840 -0.00840 0.00735 37 2S -0.00127 -0.00127 -0.00645 -0.00645 0.00586 38 3PX -0.00017 -0.00017 -0.00022 -0.00022 -0.00016 39 3PY 0.00012 0.00019 0.00029 -0.00007 -0.00024 40 3PZ 0.00019 0.00012 -0.00007 0.00029 -0.00024 41 5 H 1S -0.00115 -0.00366 -0.00840 0.00735 -0.00840 42 2S -0.00008 -0.00127 -0.00645 0.00586 -0.00645 43 3PX 0.00008 0.00019 0.00029 -0.00024 -0.00007 44 3PY -0.00015 -0.00017 -0.00022 -0.00016 -0.00022 45 3PZ 0.00008 0.00012 -0.00007 -0.00024 0.00029 46 6 C 1S -0.00065 0.00003 -0.00071 0.00093 0.00093 47 2S 0.00106 -0.00070 0.00182 -0.00212 -0.00212 48 2PX 0.00298 -0.00320 0.00436 -0.00267 -0.00336 49 2PY 0.00240 -0.00320 0.00436 -0.00336 -0.00267 50 2PZ -0.00147 0.00298 -0.00116 0.00026 0.00026 51 3S 0.00004 0.00051 0.00133 -0.00361 -0.00361 52 3PX 0.00064 -0.00095 0.00106 -0.00164 -0.00178 53 3PY 0.00091 -0.00095 0.00106 -0.00178 -0.00164 54 3PZ -0.00014 0.00102 -0.00032 0.00017 0.00017 55 4XX 0.00016 -0.00003 0.00016 0.00011 0.00031 56 4YY -0.00015 -0.00003 0.00016 0.00031 0.00011 57 4ZZ -0.00003 0.00011 -0.00031 -0.00016 -0.00016 58 4XY 0.00016 -0.00031 0.00044 0.00030 0.00030 59 4XZ -0.00031 0.00016 -0.00030 0.00036 0.00006 60 4YZ -0.00011 0.00016 -0.00030 0.00006 0.00036 61 7 H 1S -0.00010 0.00101 -0.00025 -0.00161 -0.00025 62 2S -0.00006 0.00097 -0.00100 -0.00140 0.00075 63 3PX 0.00003 -0.00003 0.00005 -0.00010 -0.00006 64 3PY 0.00003 -0.00007 0.00001 -0.00005 0.00001 65 3PZ -0.00002 0.00002 -0.00004 0.00004 0.00001 66 8 H 1S -0.00107 0.00075 -0.00157 0.00217 0.00217 67 2S -0.00091 0.00040 -0.00114 0.00298 0.00298 68 3PX 0.00001 -0.00002 0.00002 0.00001 -0.00002 69 3PY 0.00001 -0.00002 0.00002 -0.00002 0.00001 70 3PZ -0.00003 0.00008 -0.00007 0.00003 0.00003 71 9 H 1S -0.00036 0.00101 -0.00025 -0.00025 -0.00161 72 2S -0.00070 0.00097 -0.00100 0.00075 -0.00140 73 3PX 0.00004 -0.00007 0.00001 0.00001 -0.00005 74 3PY 0.00004 -0.00003 0.00005 -0.00006 -0.00010 75 3PZ -0.00003 0.00002 -0.00004 0.00001 0.00004 76 10 C 1S 0.00003 -0.00065 0.00093 -0.00071 0.00093 77 2S -0.00070 0.00106 -0.00212 0.00182 -0.00212 78 2PX -0.00320 0.00298 -0.00267 0.00436 -0.00336 79 2PY 0.00298 -0.00147 0.00026 -0.00116 0.00026 80 2PZ -0.00320 0.00240 -0.00336 0.00436 -0.00267 81 3S 0.00051 0.00004 -0.00361 0.00133 -0.00361 82 3PX -0.00095 0.00064 -0.00164 0.00106 -0.00178 83 3PY 0.00102 -0.00014 0.00017 -0.00032 0.00017 84 3PZ -0.00095 0.00091 -0.00178 0.00106 -0.00164 85 4XX -0.00003 0.00016 0.00011 0.00016 0.00031 86 4YY 0.00011 -0.00003 -0.00016 -0.00031 -0.00016 87 4ZZ -0.00003 -0.00015 0.00031 0.00016 0.00011 88 4XY 0.00016 -0.00031 0.00036 -0.00030 0.00006 89 4XZ -0.00031 0.00016 0.00030 0.00044 0.00030 90 4YZ 0.00016 -0.00011 0.00006 -0.00030 0.00036 91 11 H 1S 0.00101 -0.00036 -0.00025 -0.00025 -0.00161 92 2S 0.00097 -0.00070 0.00075 -0.00100 -0.00140 93 3PX -0.00007 0.00004 0.00001 0.00001 -0.00005 94 3PY 0.00002 -0.00003 0.00001 -0.00004 0.00004 95 3PZ -0.00003 0.00004 -0.00006 0.00005 -0.00010 96 12 H 1S 0.00075 -0.00107 0.00217 -0.00157 0.00217 97 2S 0.00040 -0.00091 0.00298 -0.00114 0.00298 98 3PX -0.00002 0.00001 0.00001 0.00002 -0.00002 99 3PY 0.00008 -0.00003 0.00003 -0.00007 0.00003 100 3PZ -0.00002 0.00001 -0.00002 0.00002 0.00001 101 13 H 1S 0.00101 -0.00010 -0.00161 -0.00025 -0.00025 102 2S 0.00097 -0.00006 -0.00140 -0.00100 0.00075 103 3PX -0.00003 0.00003 -0.00010 0.00005 -0.00006 104 3PY 0.00002 -0.00002 0.00004 -0.00004 0.00001 105 3PZ -0.00007 0.00003 -0.00005 0.00001 0.00001 106 14 C 1S -0.00065 -0.00065 0.00093 0.00093 -0.00071 107 2S 0.00106 0.00106 -0.00212 -0.00212 0.00182 108 2PX -0.00147 -0.00147 0.00026 0.00026 -0.00116 109 2PY 0.00240 0.00298 -0.00267 -0.00336 0.00436 110 2PZ 0.00298 0.00240 -0.00336 -0.00267 0.00436 111 3S 0.00004 0.00004 -0.00361 -0.00361 0.00133 112 3PX -0.00014 -0.00014 0.00017 0.00017 -0.00032 113 3PY 0.00091 0.00064 -0.00164 -0.00178 0.00106 114 3PZ 0.00064 0.00091 -0.00178 -0.00164 0.00106 115 4XX -0.00003 -0.00003 -0.00016 -0.00016 -0.00031 116 4YY -0.00015 0.00016 0.00011 0.00031 0.00016 117 4ZZ 0.00016 -0.00015 0.00031 0.00011 0.00016 118 4XY -0.00011 -0.00031 0.00036 0.00006 -0.00030 119 4XZ -0.00031 -0.00011 0.00006 0.00036 -0.00030 120 4YZ 0.00016 0.00016 0.00030 0.00030 0.00044 121 15 H 1S -0.00036 -0.00010 -0.00161 -0.00025 -0.00025 122 2S -0.00070 -0.00006 -0.00140 0.00075 -0.00100 123 3PX -0.00003 -0.00002 0.00004 0.00001 -0.00004 124 3PY 0.00004 0.00003 -0.00010 -0.00006 0.00005 125 3PZ 0.00004 0.00003 -0.00005 0.00001 0.00001 126 16 H 1S -0.00107 -0.00107 0.00217 0.00217 -0.00157 127 2S -0.00091 -0.00091 0.00298 0.00298 -0.00114 128 3PX -0.00003 -0.00003 0.00003 0.00003 -0.00007 129 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 130 3PZ 0.00001 0.00001 -0.00002 0.00001 0.00002 131 17 H 1S -0.00010 -0.00036 -0.00025 -0.00161 -0.00025 132 2S -0.00006 -0.00070 0.00075 -0.00140 -0.00100 133 3PX -0.00002 -0.00003 0.00001 0.00004 -0.00004 134 3PY 0.00003 0.00004 0.00001 -0.00005 0.00001 135 3PZ 0.00003 0.00004 -0.00006 -0.00010 0.00005 31 32 33 34 35 31 3 H 1S 0.21392 32 2S 0.13968 0.10133 33 3PX -0.00564 -0.00316 0.00026 34 3PY -0.00564 -0.00316 0.00012 0.00026 35 3PZ 0.00399 0.00180 -0.00013 -0.00013 0.00021 36 4 H 1S -0.02213 -0.03571 -0.00306 0.00248 0.00307 37 2S -0.03571 -0.03165 -0.00124 0.00282 0.00119 38 3PX 0.00307 0.00119 -0.00012 -0.00010 0.00020 39 3PY 0.00248 0.00282 0.00004 -0.00003 -0.00010 40 3PZ -0.00306 -0.00124 0.00023 0.00004 -0.00012 41 5 H 1S -0.02213 -0.03571 0.00248 -0.00306 0.00307 42 2S -0.03571 -0.03165 0.00282 -0.00124 0.00119 43 3PX 0.00248 0.00282 -0.00003 0.00004 -0.00010 44 3PY 0.00307 0.00119 -0.00010 -0.00012 0.00020 45 3PZ -0.00306 -0.00124 0.00004 0.00023 -0.00012 46 6 C 1S -0.00759 -0.00750 0.00008 0.00008 0.00015 47 2S 0.01739 0.01904 -0.00022 -0.00022 -0.00021 48 2PX 0.02492 0.03835 -0.00011 0.00024 0.00026 49 2PY 0.02492 0.03835 0.00024 -0.00011 0.00026 50 2PZ -0.00648 -0.00080 0.00025 0.00025 -0.00006 51 3S 0.03879 0.03448 -0.00068 -0.00068 -0.00028 52 3PX 0.01166 0.01656 -0.00016 0.00024 0.00012 53 3PY 0.01166 0.01656 0.00024 -0.00016 0.00012 54 3PZ -0.00845 -0.00177 0.00036 0.00036 -0.00008 55 4XX -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 56 4YY -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 57 4ZZ 0.00075 0.00040 0.00002 0.00002 0.00008 58 4XY -0.00157 -0.00114 -0.00002 -0.00002 -0.00007 59 4XZ -0.00217 -0.00298 0.00001 -0.00002 -0.00003 60 4YZ -0.00217 -0.00298 -0.00002 0.00001 -0.00003 61 7 H 1S 0.00530 0.00728 0.00009 -0.00002 0.00002 62 2S -0.00070 0.00009 0.00001 0.00026 0.00017 63 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 64 3PY 0.00005 0.00017 0.00000 0.00002 0.00001 65 3PZ -0.00023 -0.00024 0.00000 0.00001 0.00001 66 8 H 1S -0.01586 -0.02634 -0.00023 -0.00023 -0.00042 67 2S -0.02634 -0.03201 0.00000 0.00000 -0.00049 68 3PX 0.00023 0.00000 -0.00001 -0.00001 0.00000 69 3PY 0.00023 0.00000 -0.00001 -0.00001 0.00000 70 3PZ -0.00042 -0.00049 0.00000 0.00000 -0.00001 71 9 H 1S 0.00530 0.00728 -0.00002 0.00009 0.00002 72 2S -0.00070 0.00009 0.00026 0.00001 0.00017 73 3PX 0.00005 0.00017 0.00002 0.00000 0.00001 74 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 75 3PZ -0.00023 -0.00024 0.00001 0.00000 0.00001 76 10 C 1S 0.00378 0.00095 -0.00007 -0.00024 0.00016 77 2S -0.00865 -0.00414 0.00047 0.00031 -0.00014 78 2PX -0.01609 -0.00219 0.00042 0.00054 -0.00041 79 2PY -0.00229 0.00570 -0.00038 0.00025 -0.00074 80 2PZ -0.00448 -0.00950 0.00098 -0.00009 0.00075 81 3S -0.01852 -0.01053 0.00122 0.00030 -0.00017 82 3PX -0.01052 -0.00247 0.00027 0.00046 -0.00019 83 3PY -0.00009 0.00376 -0.00020 0.00026 -0.00033 84 3PZ 0.00308 -0.00087 0.00042 -0.00016 0.00037 85 4XX -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 86 4YY 0.00101 0.00097 0.00003 0.00002 0.00007 87 4ZZ -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 88 4XY 0.00161 0.00140 -0.00010 -0.00004 -0.00005 89 4XZ -0.00025 -0.00100 -0.00005 -0.00004 -0.00001 90 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 91 11 H 1S -0.00385 0.00768 -0.00016 0.00036 -0.00066 92 2S 0.00768 0.01404 -0.00033 0.00000 -0.00039 93 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 94 3PY 0.00036 0.00000 0.00000 -0.00001 0.00002 95 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 96 12 H 1S 0.00530 -0.00070 -0.00045 -0.00023 -0.00005 97 2S 0.00728 0.00009 -0.00078 -0.00024 -0.00017 98 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 99 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 100 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 101 13 H 1S -0.00145 -0.00346 0.00030 0.00008 0.00019 102 2S -0.00346 -0.00454 0.00014 0.00024 0.00022 103 3PX -0.00030 -0.00014 0.00001 0.00002 0.00000 104 3PY 0.00008 0.00024 -0.00002 0.00000 -0.00001 105 3PZ -0.00019 -0.00022 0.00000 0.00001 0.00002 106 14 C 1S 0.00378 0.00095 -0.00024 -0.00007 0.00016 107 2S -0.00865 -0.00414 0.00031 0.00047 -0.00014 108 2PX -0.00229 0.00570 0.00025 -0.00038 -0.00074 109 2PY -0.01609 -0.00219 0.00054 0.00042 -0.00041 110 2PZ -0.00448 -0.00950 -0.00009 0.00098 0.00075 111 3S -0.01852 -0.01053 0.00030 0.00122 -0.00017 112 3PX -0.00009 0.00376 0.00026 -0.00020 -0.00033 113 3PY -0.01052 -0.00247 0.00046 0.00027 -0.00019 114 3PZ 0.00308 -0.00087 -0.00016 0.00042 0.00037 115 4XX 0.00101 0.00097 0.00002 0.00003 0.00007 116 4YY -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 117 4ZZ -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 118 4XY 0.00161 0.00140 -0.00004 -0.00010 -0.00005 119 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 120 4YZ -0.00025 -0.00100 -0.00004 -0.00005 -0.00001 121 15 H 1S -0.00145 -0.00346 0.00008 0.00030 0.00019 122 2S -0.00346 -0.00454 0.00024 0.00014 0.00022 123 3PX 0.00008 0.00024 0.00000 -0.00002 -0.00001 124 3PY -0.00030 -0.00014 0.00002 0.00001 0.00000 125 3PZ -0.00019 -0.00022 0.00001 0.00000 0.00002 126 16 H 1S 0.00530 -0.00070 -0.00023 -0.00045 -0.00005 127 2S 0.00728 0.00009 -0.00024 -0.00078 -0.00017 128 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 129 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 131 17 H 1S -0.00385 0.00768 0.00036 -0.00016 -0.00066 132 2S 0.00768 0.01404 0.00000 -0.00033 -0.00039 133 3PX 0.00036 0.00000 -0.00001 0.00000 0.00002 134 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 135 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21392 37 2S 0.13968 0.10133 38 3PX 0.00399 0.00180 0.00021 39 3PY -0.00564 -0.00316 -0.00013 0.00026 40 3PZ -0.00564 -0.00316 -0.00013 0.00012 0.00026 41 5 H 1S -0.02213 -0.03571 0.00307 -0.00306 0.00248 42 2S -0.03571 -0.03165 0.00119 -0.00124 0.00282 43 3PX -0.00306 -0.00124 -0.00012 0.00023 0.00004 44 3PY 0.00307 0.00119 0.00020 -0.00012 -0.00010 45 3PZ 0.00248 0.00282 -0.00010 0.00004 -0.00003 46 6 C 1S 0.00378 0.00095 0.00016 -0.00007 -0.00024 47 2S -0.00865 -0.00414 -0.00014 0.00047 0.00031 48 2PX -0.00448 -0.00950 0.00075 0.00098 -0.00009 49 2PY -0.01609 -0.00219 -0.00041 0.00042 0.00054 50 2PZ -0.00229 0.00570 -0.00074 -0.00038 0.00025 51 3S -0.01852 -0.01053 -0.00017 0.00122 0.00030 52 3PX 0.00308 -0.00087 0.00037 0.00042 -0.00016 53 3PY -0.01052 -0.00247 -0.00019 0.00027 0.00046 54 3PZ -0.00009 0.00376 -0.00033 -0.00020 0.00026 55 4XX -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 56 4YY -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 57 4ZZ 0.00101 0.00097 0.00007 0.00003 0.00002 58 4XY -0.00025 -0.00100 -0.00001 -0.00005 -0.00004 59 4XZ 0.00025 -0.00075 0.00001 -0.00006 -0.00001 60 4YZ 0.00161 0.00140 -0.00005 -0.00010 -0.00004 61 7 H 1S -0.00385 0.00768 -0.00066 -0.00016 0.00036 62 2S 0.00768 0.01404 -0.00039 -0.00033 0.00000 63 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 64 3PY 0.00066 0.00039 0.00002 0.00000 -0.00002 65 3PZ 0.00036 0.00000 0.00002 0.00000 -0.00001 66 8 H 1S 0.00530 -0.00070 -0.00005 -0.00045 -0.00023 67 2S 0.00728 0.00009 -0.00017 -0.00078 -0.00024 68 3PX 0.00002 -0.00026 0.00002 0.00001 -0.00001 69 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 70 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 71 9 H 1S -0.00145 -0.00346 0.00019 0.00030 0.00008 72 2S -0.00346 -0.00454 0.00022 0.00014 0.00024 73 3PX -0.00019 -0.00022 0.00002 0.00000 0.00001 74 3PY -0.00030 -0.00014 0.00000 0.00001 0.00002 75 3PZ 0.00008 0.00024 -0.00001 -0.00002 0.00000 76 10 C 1S 0.00378 0.00095 0.00016 -0.00024 -0.00007 77 2S -0.00865 -0.00414 -0.00014 0.00031 0.00047 78 2PX -0.00448 -0.00950 0.00075 -0.00009 0.00098 79 2PY -0.00229 0.00570 -0.00074 0.00025 -0.00038 80 2PZ -0.01609 -0.00219 -0.00041 0.00054 0.00042 81 3S -0.01852 -0.01053 -0.00017 0.00030 0.00122 82 3PX 0.00308 -0.00087 0.00037 -0.00016 0.00042 83 3PY -0.00009 0.00376 -0.00033 0.00026 -0.00020 84 3PZ -0.01052 -0.00247 -0.00019 0.00046 0.00027 85 4XX -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 86 4YY 0.00101 0.00097 0.00007 0.00002 0.00003 87 4ZZ -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 88 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 89 4XZ -0.00025 -0.00100 -0.00001 -0.00004 -0.00005 90 4YZ 0.00161 0.00140 -0.00005 -0.00004 -0.00010 91 11 H 1S -0.00145 -0.00346 0.00019 0.00008 0.00030 92 2S -0.00346 -0.00454 0.00022 0.00024 0.00014 93 3PX -0.00019 -0.00022 0.00002 0.00001 0.00000 94 3PY 0.00008 0.00024 -0.00001 0.00000 -0.00002 95 3PZ -0.00030 -0.00014 0.00000 0.00002 0.00001 96 12 H 1S 0.00530 -0.00070 -0.00005 -0.00023 -0.00045 97 2S 0.00728 0.00009 -0.00017 -0.00024 -0.00078 98 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 99 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 100 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 101 13 H 1S -0.00385 0.00768 -0.00066 0.00036 -0.00016 102 2S 0.00768 0.01404 -0.00039 0.00000 -0.00033 103 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 104 3PY 0.00036 0.00000 0.00002 -0.00001 0.00000 105 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 106 14 C 1S -0.00759 -0.00750 0.00015 0.00008 0.00008 107 2S 0.01739 0.01904 -0.00021 -0.00022 -0.00022 108 2PX -0.00648 -0.00080 -0.00006 0.00025 0.00025 109 2PY 0.02492 0.03835 0.00026 -0.00011 0.00024 110 2PZ 0.02492 0.03835 0.00026 0.00024 -0.00011 111 3S 0.03879 0.03448 -0.00028 -0.00068 -0.00068 112 3PX -0.00845 -0.00177 -0.00008 0.00036 0.00036 113 3PY 0.01166 0.01656 0.00012 -0.00016 0.00024 114 3PZ 0.01166 0.01656 0.00012 0.00024 -0.00016 115 4XX 0.00075 0.00040 0.00008 0.00002 0.00002 116 4YY -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 117 4ZZ -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 118 4XY -0.00217 -0.00298 -0.00003 0.00001 -0.00002 119 4XZ -0.00217 -0.00298 -0.00003 -0.00002 0.00001 120 4YZ -0.00157 -0.00114 -0.00007 -0.00002 -0.00002 121 15 H 1S 0.00530 0.00728 0.00002 0.00009 -0.00002 122 2S -0.00070 0.00009 0.00017 0.00001 0.00026 123 3PX -0.00023 -0.00024 0.00001 0.00000 0.00001 124 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 125 3PZ 0.00005 0.00017 0.00001 0.00000 0.00002 126 16 H 1S -0.01586 -0.02634 -0.00042 -0.00023 -0.00023 127 2S -0.02634 -0.03201 -0.00049 0.00000 0.00000 128 3PX -0.00042 -0.00049 -0.00001 0.00000 0.00000 129 3PY 0.00023 0.00000 0.00000 -0.00001 -0.00001 130 3PZ 0.00023 0.00000 0.00000 -0.00001 -0.00001 131 17 H 1S 0.00530 0.00728 0.00002 -0.00002 0.00009 132 2S -0.00070 0.00009 0.00017 0.00026 0.00001 133 3PX -0.00023 -0.00024 0.00001 0.00001 0.00000 134 3PY 0.00005 0.00017 0.00001 0.00002 0.00000 135 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 41 42 43 44 45 41 5 H 1S 0.21392 42 2S 0.13968 0.10133 43 3PX -0.00564 -0.00316 0.00026 44 3PY 0.00399 0.00180 -0.00013 0.00021 45 3PZ -0.00564 -0.00316 0.00012 -0.00013 0.00026 46 6 C 1S 0.00378 0.00095 -0.00007 0.00016 -0.00024 47 2S -0.00865 -0.00414 0.00047 -0.00014 0.00031 48 2PX -0.01609 -0.00219 0.00042 -0.00041 0.00054 49 2PY -0.00448 -0.00950 0.00098 0.00075 -0.00009 50 2PZ -0.00229 0.00570 -0.00038 -0.00074 0.00025 51 3S -0.01852 -0.01053 0.00122 -0.00017 0.00030 52 3PX -0.01052 -0.00247 0.00027 -0.00019 0.00046 53 3PY 0.00308 -0.00087 0.00042 0.00037 -0.00016 54 3PZ -0.00009 0.00376 -0.00020 -0.00033 0.00026 55 4XX -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 56 4YY -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 57 4ZZ 0.00101 0.00097 0.00003 0.00007 0.00002 58 4XY -0.00025 -0.00100 -0.00005 -0.00001 -0.00004 59 4XZ 0.00161 0.00140 -0.00010 -0.00005 -0.00004 60 4YZ 0.00025 -0.00075 -0.00006 0.00001 -0.00001 61 7 H 1S -0.00145 -0.00346 0.00030 0.00019 0.00008 62 2S -0.00346 -0.00454 0.00014 0.00022 0.00024 63 3PX -0.00030 -0.00014 0.00001 0.00000 0.00002 64 3PY -0.00019 -0.00022 0.00000 0.00002 0.00001 65 3PZ 0.00008 0.00024 -0.00002 -0.00001 0.00000 66 8 H 1S 0.00530 -0.00070 -0.00045 -0.00005 -0.00023 67 2S 0.00728 0.00009 -0.00078 -0.00017 -0.00024 68 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 69 3PY 0.00002 -0.00026 0.00001 0.00002 -0.00001 70 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 71 9 H 1S -0.00385 0.00768 -0.00016 -0.00066 0.00036 72 2S 0.00768 0.01404 -0.00033 -0.00039 0.00000 73 3PX 0.00066 0.00039 0.00000 0.00002 -0.00002 74 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 75 3PZ 0.00036 0.00000 0.00000 0.00002 -0.00001 76 10 C 1S -0.00759 -0.00750 0.00008 0.00015 0.00008 77 2S 0.01739 0.01904 -0.00022 -0.00021 -0.00022 78 2PX 0.02492 0.03835 -0.00011 0.00026 0.00024 79 2PY -0.00648 -0.00080 0.00025 -0.00006 0.00025 80 2PZ 0.02492 0.03835 0.00024 0.00026 -0.00011 81 3S 0.03879 0.03448 -0.00068 -0.00028 -0.00068 82 3PX 0.01166 0.01656 -0.00016 0.00012 0.00024 83 3PY -0.00845 -0.00177 0.00036 -0.00008 0.00036 84 3PZ 0.01166 0.01656 0.00024 0.00012 -0.00016 85 4XX -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 86 4YY 0.00075 0.00040 0.00002 0.00008 0.00002 87 4ZZ -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 88 4XY -0.00217 -0.00298 0.00001 -0.00003 -0.00002 89 4XZ -0.00157 -0.00114 -0.00002 -0.00007 -0.00002 90 4YZ -0.00217 -0.00298 -0.00002 -0.00003 0.00001 91 11 H 1S 0.00530 0.00728 -0.00002 0.00002 0.00009 92 2S -0.00070 0.00009 0.00026 0.00017 0.00001 93 3PX 0.00005 0.00017 0.00002 0.00001 0.00000 94 3PY -0.00023 -0.00024 0.00001 0.00001 0.00000 95 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 96 12 H 1S -0.01586 -0.02634 -0.00023 -0.00042 -0.00023 97 2S -0.02634 -0.03201 0.00000 -0.00049 0.00000 98 3PX 0.00023 0.00000 -0.00001 0.00000 -0.00001 99 3PY -0.00042 -0.00049 0.00000 -0.00001 0.00000 100 3PZ 0.00023 0.00000 -0.00001 0.00000 -0.00001 101 13 H 1S 0.00530 0.00728 0.00009 0.00002 -0.00002 102 2S -0.00070 0.00009 0.00001 0.00017 0.00026 103 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 104 3PY -0.00023 -0.00024 0.00000 0.00001 0.00001 105 3PZ 0.00005 0.00017 0.00000 0.00001 0.00002 106 14 C 1S 0.00378 0.00095 -0.00024 0.00016 -0.00007 107 2S -0.00865 -0.00414 0.00031 -0.00014 0.00047 108 2PX -0.00229 0.00570 0.00025 -0.00074 -0.00038 109 2PY -0.00448 -0.00950 -0.00009 0.00075 0.00098 110 2PZ -0.01609 -0.00219 0.00054 -0.00041 0.00042 111 3S -0.01852 -0.01053 0.00030 -0.00017 0.00122 112 3PX -0.00009 0.00376 0.00026 -0.00033 -0.00020 113 3PY 0.00308 -0.00087 -0.00016 0.00037 0.00042 114 3PZ -0.01052 -0.00247 0.00046 -0.00019 0.00027 115 4XX 0.00101 0.00097 0.00002 0.00007 0.00003 116 4YY -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 117 4ZZ -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 118 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 119 4XZ 0.00161 0.00140 -0.00004 -0.00005 -0.00010 120 4YZ -0.00025 -0.00100 -0.00004 -0.00001 -0.00005 121 15 H 1S -0.00385 0.00768 0.00036 -0.00066 -0.00016 122 2S 0.00768 0.01404 0.00000 -0.00039 -0.00033 123 3PX 0.00036 0.00000 -0.00001 0.00002 0.00000 124 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 125 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 126 16 H 1S 0.00530 -0.00070 -0.00023 -0.00005 -0.00045 127 2S 0.00728 0.00009 -0.00024 -0.00017 -0.00078 128 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 129 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 130 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S -0.00145 -0.00346 0.00008 0.00019 0.00030 132 2S -0.00346 -0.00454 0.00024 0.00022 0.00014 133 3PX 0.00008 0.00024 0.00000 -0.00001 -0.00002 134 3PY -0.00019 -0.00022 0.00001 0.00002 0.00000 135 3PZ -0.00030 -0.00014 0.00002 0.00000 0.00001 46 47 48 49 50 46 6 C 1S 2.05255 47 2S -0.05908 0.31572 48 2PX 0.00989 -0.01629 0.39267 49 2PY 0.00989 -0.01629 -0.04563 0.39267 50 2PZ -0.00989 0.01629 0.04563 0.04563 0.39267 51 3S -0.17760 0.28732 -0.04314 -0.04314 0.04314 52 3PX 0.00098 -0.00416 0.16218 -0.03888 0.03888 53 3PY 0.00098 -0.00416 -0.03888 0.16218 0.03888 54 3PZ -0.00098 0.00416 0.03888 0.03888 0.16218 55 4XX -0.01402 -0.00796 0.00396 -0.00053 0.00053 56 4YY -0.01402 -0.00796 -0.00053 0.00396 0.00053 57 4ZZ -0.01402 -0.00796 -0.00053 -0.00053 -0.00396 58 4XY 0.00003 -0.00028 0.00115 0.00115 -0.02167 59 4XZ -0.00003 0.00028 -0.00115 -0.02167 0.00115 60 4YZ -0.00003 0.00028 -0.02167 -0.00115 0.00115 61 7 H 1S -0.05842 0.11408 -0.15090 0.16922 0.15090 62 2S -0.01082 0.03057 -0.10989 0.12494 0.10989 63 3PX -0.00309 0.00580 0.00120 0.00473 0.00636 64 3PY 0.00368 -0.00660 0.00326 0.00196 -0.00326 65 3PZ 0.00309 -0.00580 0.00636 -0.00473 0.00120 66 8 H 1S -0.05842 0.11408 -0.15090 -0.15090 -0.16922 67 2S -0.01082 0.03057 -0.10989 -0.10989 -0.12494 68 3PX -0.00309 0.00580 0.00120 -0.00636 -0.00473 69 3PY -0.00309 0.00580 -0.00636 0.00120 -0.00473 70 3PZ -0.00368 0.00660 -0.00326 -0.00326 0.00196 71 9 H 1S -0.05842 0.11408 0.16922 -0.15090 0.15090 72 2S -0.01082 0.03057 0.12494 -0.10989 0.10989 73 3PX 0.00368 -0.00660 0.00196 0.00326 -0.00326 74 3PY -0.00309 0.00580 0.00473 0.00120 0.00636 75 3PZ 0.00309 -0.00580 -0.00473 0.00636 0.00120 76 10 C 1S -0.00341 0.00556 -0.00334 0.00827 -0.00827 77 2S 0.00556 -0.01315 0.00787 -0.01910 0.01910 78 2PX -0.00334 0.00787 -0.00851 -0.00395 0.00395 79 2PY -0.00827 0.01910 0.00395 0.01544 -0.03941 80 2PZ 0.00827 -0.01910 -0.00395 -0.03941 0.01544 81 3S 0.01192 -0.01697 0.03430 -0.04001 0.04001 82 3PX -0.00593 0.00971 0.00655 -0.00312 0.00312 83 3PY -0.00626 0.00953 0.00334 0.00400 -0.02794 84 3PZ 0.00626 -0.00953 -0.00334 -0.02794 0.00400 85 4XX 0.00003 -0.00070 -0.00298 -0.00320 0.00320 86 4YY -0.00065 0.00106 0.00147 0.00240 -0.00298 87 4ZZ -0.00065 0.00106 0.00147 0.00298 -0.00240 88 4XY -0.00093 0.00212 0.00026 0.00267 -0.00336 89 4XZ 0.00093 -0.00212 -0.00026 -0.00336 0.00267 90 4YZ 0.00071 -0.00182 -0.00116 -0.00436 0.00436 91 11 H 1S -0.00759 0.01739 0.00648 0.02492 -0.02492 92 2S -0.00750 0.01904 0.00080 0.03835 -0.03835 93 3PX -0.00015 0.00021 -0.00006 -0.00026 0.00026 94 3PY 0.00008 -0.00022 -0.00025 -0.00011 -0.00024 95 3PZ -0.00008 0.00022 0.00025 -0.00024 -0.00011 96 12 H 1S 0.00378 -0.00865 0.00229 -0.00448 0.01609 97 2S 0.00095 -0.00414 -0.00570 -0.00950 0.00219 98 3PX 0.00024 -0.00031 0.00025 0.00009 0.00054 99 3PY 0.00016 -0.00014 0.00074 0.00075 0.00041 100 3PZ 0.00007 -0.00047 -0.00038 -0.00098 0.00042 101 13 H 1S 0.00378 -0.00865 0.00229 -0.01609 0.00448 102 2S 0.00095 -0.00414 -0.00570 -0.00219 0.00950 103 3PX 0.00024 -0.00031 0.00025 -0.00054 -0.00009 104 3PY -0.00007 0.00047 0.00038 0.00042 -0.00098 105 3PZ -0.00016 0.00014 -0.00074 0.00041 0.00075 106 14 C 1S -0.00341 0.00556 0.00827 -0.00334 -0.00827 107 2S 0.00556 -0.01315 -0.01910 0.00787 0.01910 108 2PX -0.00827 0.01910 0.01544 0.00395 -0.03941 109 2PY -0.00334 0.00787 -0.00395 -0.00851 0.00395 110 2PZ 0.00827 -0.01910 -0.03941 -0.00395 0.01544 111 3S 0.01192 -0.01697 -0.04001 0.03430 0.04001 112 3PX -0.00626 0.00953 0.00400 0.00334 -0.02794 113 3PY -0.00593 0.00971 -0.00312 0.00655 0.00312 114 3PZ 0.00626 -0.00953 -0.02794 -0.00334 0.00400 115 4XX -0.00065 0.00106 0.00240 0.00147 -0.00298 116 4YY 0.00003 -0.00070 -0.00320 -0.00298 0.00320 117 4ZZ -0.00065 0.00106 0.00298 0.00147 -0.00240 118 4XY -0.00093 0.00212 0.00267 0.00026 -0.00336 119 4XZ 0.00071 -0.00182 -0.00436 -0.00116 0.00436 120 4YZ 0.00093 -0.00212 -0.00336 -0.00026 0.00267 121 15 H 1S 0.00378 -0.00865 -0.01609 0.00229 0.00448 122 2S 0.00095 -0.00414 -0.00219 -0.00570 0.00950 123 3PX -0.00007 0.00047 0.00042 0.00038 -0.00098 124 3PY 0.00024 -0.00031 -0.00054 0.00025 -0.00009 125 3PZ -0.00016 0.00014 0.00041 -0.00074 0.00075 126 16 H 1S 0.00378 -0.00865 -0.00448 0.00229 0.01609 127 2S 0.00095 -0.00414 -0.00950 -0.00570 0.00219 128 3PX 0.00016 -0.00014 0.00075 0.00074 0.00041 129 3PY 0.00024 -0.00031 0.00009 0.00025 0.00054 130 3PZ 0.00007 -0.00047 -0.00098 -0.00038 0.00042 131 17 H 1S -0.00759 0.01739 0.02492 0.00648 -0.02492 132 2S -0.00750 0.01904 0.03835 0.00080 -0.03835 133 3PX 0.00008 -0.00022 -0.00011 -0.00025 -0.00024 134 3PY -0.00015 0.00021 -0.00026 -0.00006 0.00026 135 3PZ -0.00008 0.00022 -0.00024 0.00025 -0.00011 51 52 53 54 55 51 3S 0.29852 52 3PX -0.00741 0.07122 53 3PY -0.00741 -0.02230 0.07122 54 3PZ 0.00741 0.02230 0.02230 0.07122 55 4XX -0.00676 0.00132 -0.00037 0.00037 0.00056 56 4YY -0.00676 -0.00037 0.00132 0.00037 0.00021 57 4ZZ -0.00676 -0.00037 -0.00037 -0.00132 0.00021 58 4XY -0.00315 -0.00115 -0.00115 -0.00844 0.00009 59 4XZ 0.00315 0.00115 -0.00844 -0.00115 -0.00009 60 4YZ 0.00315 -0.00844 0.00115 -0.00115 -0.00004 61 7 H 1S 0.11621 -0.06141 0.08595 0.06141 -0.00366 62 2S 0.03285 -0.04544 0.06248 0.04544 -0.00127 63 3PX 0.00530 0.00059 0.00219 0.00290 -0.00012 64 3PY -0.00683 0.00101 0.00038 -0.00101 0.00017 65 3PZ -0.00530 0.00290 -0.00219 0.00059 0.00019 66 8 H 1S 0.11621 -0.06141 -0.06141 -0.08595 -0.00366 67 2S 0.03285 -0.04544 -0.04544 -0.06248 -0.00127 68 3PX 0.00530 0.00059 -0.00290 -0.00219 -0.00012 69 3PY 0.00530 -0.00290 0.00059 -0.00219 -0.00019 70 3PZ 0.00683 -0.00101 -0.00101 0.00038 -0.00017 71 9 H 1S 0.11621 0.08595 -0.06141 0.06141 -0.00115 72 2S 0.03285 0.06248 -0.04544 0.04544 -0.00008 73 3PX -0.00683 0.00038 0.00101 -0.00101 0.00015 74 3PY 0.00530 0.00219 0.00059 0.00290 -0.00008 75 3PZ -0.00530 -0.00219 0.00290 0.00059 0.00008 76 10 C 1S 0.01192 -0.00593 0.00626 -0.00626 0.00003 77 2S -0.01697 0.00971 -0.00953 0.00953 -0.00070 78 2PX 0.03430 0.00655 -0.00334 0.00334 -0.00298 79 2PY 0.04001 0.00312 0.00400 -0.02794 0.00320 80 2PZ -0.04001 -0.00312 -0.02794 0.00400 -0.00320 81 3S -0.01409 0.02244 -0.01465 0.01465 0.00051 82 3PX 0.02244 0.00812 -0.00142 0.00142 -0.00102 83 3PY 0.01465 0.00142 -0.00164 -0.01497 0.00095 84 3PZ -0.01465 -0.00142 -0.01497 -0.00164 -0.00095 85 4XX 0.00051 -0.00102 -0.00095 0.00095 0.00011 86 4YY 0.00004 0.00014 0.00091 -0.00064 -0.00003 87 4ZZ 0.00004 0.00014 0.00064 -0.00091 -0.00003 88 4XY 0.00361 0.00017 0.00164 -0.00178 0.00016 89 4XZ -0.00361 -0.00017 -0.00178 0.00164 -0.00016 90 4YZ -0.00133 -0.00032 -0.00106 0.00106 0.00031 91 11 H 1S 0.03879 0.00845 0.01166 -0.01166 0.00075 92 2S 0.03448 0.00177 0.01656 -0.01656 0.00040 93 3PX 0.00028 -0.00008 -0.00012 0.00012 -0.00008 94 3PY -0.00068 -0.00036 -0.00016 -0.00024 0.00002 95 3PZ 0.00068 0.00036 -0.00024 -0.00016 -0.00002 96 12 H 1S -0.01852 0.00009 0.00308 0.01052 0.00101 97 2S -0.01053 -0.00376 -0.00087 0.00247 0.00097 98 3PX -0.00030 0.00026 0.00016 0.00046 -0.00002 99 3PY -0.00017 0.00033 0.00037 0.00019 0.00007 100 3PZ -0.00122 -0.00020 -0.00042 0.00027 -0.00003 101 13 H 1S -0.01852 0.00009 -0.01052 -0.00308 0.00101 102 2S -0.01053 -0.00376 -0.00247 0.00087 0.00097 103 3PX -0.00030 0.00026 -0.00046 -0.00016 -0.00002 104 3PY 0.00122 0.00020 0.00027 -0.00042 0.00003 105 3PZ 0.00017 -0.00033 0.00019 0.00037 -0.00007 106 14 C 1S 0.01192 0.00626 -0.00593 -0.00626 -0.00065 107 2S -0.01697 -0.00953 0.00971 0.00953 0.00106 108 2PX 0.04001 0.00400 0.00312 -0.02794 -0.00240 109 2PY 0.03430 -0.00334 0.00655 0.00334 0.00147 110 2PZ -0.04001 -0.02794 -0.00312 0.00400 0.00298 111 3S -0.01409 -0.01465 0.02244 0.01465 0.00004 112 3PX 0.01465 -0.00164 0.00142 -0.01497 -0.00091 113 3PY 0.02244 -0.00142 0.00812 0.00142 0.00014 114 3PZ -0.01465 -0.01497 -0.00142 -0.00164 0.00064 115 4XX 0.00004 0.00091 0.00014 -0.00064 -0.00015 116 4YY 0.00051 -0.00095 -0.00102 0.00095 -0.00003 117 4ZZ 0.00004 0.00064 0.00014 -0.00091 0.00016 118 4XY 0.00361 0.00164 0.00017 -0.00178 -0.00011 119 4XZ -0.00133 -0.00106 -0.00032 0.00106 -0.00016 120 4YZ -0.00361 -0.00178 -0.00017 0.00164 0.00031 121 15 H 1S -0.01852 -0.01052 0.00009 -0.00308 -0.00036 122 2S -0.01053 -0.00247 -0.00376 0.00087 -0.00070 123 3PX 0.00122 0.00027 0.00020 -0.00042 -0.00004 124 3PY -0.00030 -0.00046 0.00026 -0.00016 0.00003 125 3PZ 0.00017 0.00019 -0.00033 0.00037 0.00004 126 16 H 1S -0.01852 0.00308 0.00009 0.01052 -0.00010 127 2S -0.01053 -0.00087 -0.00376 0.00247 -0.00006 128 3PX -0.00017 0.00037 0.00033 0.00019 -0.00003 129 3PY -0.00030 0.00016 0.00026 0.00046 0.00002 130 3PZ -0.00122 -0.00042 -0.00020 0.00027 0.00003 131 17 H 1S 0.03879 0.01166 0.00845 -0.01166 -0.00107 132 2S 0.03448 0.01656 0.00177 -0.01656 -0.00091 133 3PX -0.00068 -0.00016 -0.00036 -0.00024 -0.00001 134 3PY 0.00028 -0.00012 -0.00008 0.00012 0.00003 135 3PZ 0.00068 -0.00024 0.00036 -0.00016 0.00001 56 57 58 59 60 56 4YY 0.00056 57 4ZZ 0.00021 0.00056 58 4XY 0.00009 0.00004 0.00150 59 4XZ -0.00004 -0.00009 -0.00028 0.00150 60 4YZ -0.00009 -0.00009 -0.00028 0.00028 0.00150 61 7 H 1S -0.00115 -0.00366 -0.00840 -0.00735 0.00840 62 2S -0.00008 -0.00127 -0.00645 -0.00586 0.00645 63 3PX -0.00008 -0.00019 -0.00029 -0.00024 -0.00007 64 3PY 0.00015 0.00017 0.00022 -0.00016 -0.00022 65 3PZ 0.00008 0.00012 -0.00007 0.00024 -0.00029 66 8 H 1S -0.00366 -0.00115 0.00735 0.00840 0.00840 67 2S -0.00127 -0.00008 0.00586 0.00645 0.00645 68 3PX -0.00019 -0.00008 0.00024 0.00029 -0.00007 69 3PY -0.00012 -0.00008 0.00024 -0.00007 0.00029 70 3PZ -0.00017 -0.00015 -0.00016 0.00022 0.00022 71 9 H 1S -0.00366 -0.00366 -0.00840 0.00840 -0.00735 72 2S -0.00127 -0.00127 -0.00645 0.00645 -0.00586 73 3PX 0.00017 0.00017 0.00022 -0.00022 -0.00016 74 3PY -0.00012 -0.00019 -0.00029 -0.00007 -0.00024 75 3PZ 0.00019 0.00012 -0.00007 -0.00029 0.00024 76 10 C 1S -0.00065 -0.00065 0.00093 -0.00093 0.00071 77 2S 0.00106 0.00106 -0.00212 0.00212 -0.00182 78 2PX 0.00147 0.00147 -0.00026 0.00026 -0.00116 79 2PY -0.00240 -0.00298 0.00267 -0.00336 0.00436 80 2PZ 0.00298 0.00240 -0.00336 0.00267 -0.00436 81 3S 0.00004 0.00004 -0.00361 0.00361 -0.00133 82 3PX 0.00014 0.00014 -0.00017 0.00017 -0.00032 83 3PY -0.00091 -0.00064 0.00164 -0.00178 0.00106 84 3PZ 0.00064 0.00091 -0.00178 0.00164 -0.00106 85 4XX -0.00003 -0.00003 -0.00016 0.00016 0.00031 86 4YY -0.00015 0.00016 0.00011 -0.00031 -0.00016 87 4ZZ 0.00016 -0.00015 0.00031 -0.00011 -0.00016 88 4XY -0.00011 -0.00031 0.00036 -0.00006 0.00030 89 4XZ 0.00031 0.00011 -0.00006 0.00036 -0.00030 90 4YZ -0.00016 -0.00016 -0.00030 0.00030 0.00044 91 11 H 1S -0.00107 -0.00107 0.00217 -0.00217 0.00157 92 2S -0.00091 -0.00091 0.00298 -0.00298 0.00114 93 3PX 0.00003 0.00003 -0.00003 0.00003 -0.00007 94 3PY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 95 3PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00002 96 12 H 1S -0.00010 -0.00036 -0.00025 0.00161 0.00025 97 2S -0.00006 -0.00070 0.00075 0.00140 0.00100 98 3PX 0.00002 0.00003 -0.00001 0.00004 -0.00004 99 3PY -0.00003 -0.00004 -0.00001 -0.00005 0.00001 100 3PZ 0.00003 0.00004 -0.00006 0.00010 -0.00005 101 13 H 1S -0.00036 -0.00010 -0.00161 0.00025 0.00025 102 2S -0.00070 -0.00006 -0.00140 -0.00075 0.00100 103 3PX 0.00003 0.00002 -0.00004 0.00001 -0.00004 104 3PY -0.00004 -0.00003 0.00010 -0.00006 0.00005 105 3PZ 0.00004 0.00003 -0.00005 -0.00001 -0.00001 106 14 C 1S 0.00003 -0.00065 0.00093 0.00071 -0.00093 107 2S -0.00070 0.00106 -0.00212 -0.00182 0.00212 108 2PX 0.00320 -0.00298 0.00267 0.00436 -0.00336 109 2PY -0.00298 0.00147 -0.00026 -0.00116 0.00026 110 2PZ -0.00320 0.00240 -0.00336 -0.00436 0.00267 111 3S 0.00051 0.00004 -0.00361 -0.00133 0.00361 112 3PX 0.00095 -0.00064 0.00164 0.00106 -0.00178 113 3PY -0.00102 0.00014 -0.00017 -0.00032 0.00017 114 3PZ -0.00095 0.00091 -0.00178 -0.00106 0.00164 115 4XX -0.00003 0.00016 0.00011 -0.00016 -0.00031 116 4YY 0.00011 -0.00003 -0.00016 0.00031 0.00016 117 4ZZ -0.00003 -0.00015 0.00031 -0.00016 -0.00011 118 4XY 0.00016 -0.00031 0.00036 0.00030 -0.00006 119 4XZ 0.00031 -0.00016 -0.00030 0.00044 0.00030 120 4YZ -0.00016 0.00011 -0.00006 -0.00030 0.00036 121 15 H 1S 0.00101 -0.00010 -0.00161 0.00025 0.00025 122 2S 0.00097 -0.00006 -0.00140 0.00100 -0.00075 123 3PX 0.00003 -0.00003 0.00010 0.00005 -0.00006 124 3PY -0.00002 0.00002 -0.00004 -0.00004 0.00001 125 3PZ -0.00007 0.00003 -0.00005 -0.00001 -0.00001 126 16 H 1S 0.00101 -0.00036 -0.00025 0.00025 0.00161 127 2S 0.00097 -0.00070 0.00075 0.00100 0.00140 128 3PX 0.00007 -0.00004 -0.00001 0.00001 -0.00005 129 3PY -0.00002 0.00003 -0.00001 -0.00004 0.00004 130 3PZ -0.00003 0.00004 -0.00006 -0.00005 0.00010 131 17 H 1S 0.00075 -0.00107 0.00217 0.00157 -0.00217 132 2S 0.00040 -0.00091 0.00298 0.00114 -0.00298 133 3PX 0.00002 -0.00001 -0.00001 0.00002 -0.00002 134 3PY -0.00008 0.00003 -0.00003 -0.00007 0.00003 135 3PZ -0.00002 0.00001 -0.00002 -0.00002 -0.00001 61 62 63 64 65 61 7 H 1S 0.21392 62 2S 0.13968 0.10133 63 3PX 0.00564 0.00316 0.00026 64 3PY -0.00399 -0.00180 -0.00013 0.00021 65 3PZ -0.00564 -0.00316 -0.00012 0.00013 0.00026 66 8 H 1S -0.02213 -0.03571 -0.00248 -0.00307 -0.00306 67 2S -0.03571 -0.03165 -0.00282 -0.00119 -0.00124 68 3PX -0.00248 -0.00282 -0.00003 -0.00010 -0.00004 69 3PY 0.00306 0.00124 0.00004 -0.00012 -0.00023 70 3PZ 0.00307 0.00119 0.00010 -0.00020 -0.00012 71 9 H 1S -0.02213 -0.03571 0.00306 -0.00307 0.00248 72 2S -0.03571 -0.03165 0.00124 -0.00119 0.00282 73 3PX -0.00307 -0.00119 -0.00012 0.00020 0.00010 74 3PY 0.00306 0.00124 0.00023 -0.00012 -0.00004 75 3PZ 0.00248 0.00282 -0.00004 0.00010 -0.00003 76 10 C 1S 0.00378 0.00095 0.00024 -0.00016 -0.00007 77 2S -0.00865 -0.00414 -0.00031 0.00014 0.00047 78 2PX 0.00229 -0.00570 0.00025 -0.00074 0.00038 79 2PY 0.00448 0.00950 -0.00009 0.00075 -0.00098 80 2PZ -0.01609 -0.00219 -0.00054 0.00041 0.00042 81 3S -0.01852 -0.01053 -0.00030 0.00017 0.00122 82 3PX 0.00009 -0.00376 0.00026 -0.00033 0.00020 83 3PY -0.00308 0.00087 -0.00016 0.00037 -0.00042 84 3PZ -0.01052 -0.00247 -0.00046 0.00019 0.00027 85 4XX 0.00101 0.00097 -0.00002 -0.00007 0.00003 86 4YY -0.00010 -0.00006 0.00002 0.00003 -0.00003 87 4ZZ -0.00036 -0.00070 0.00003 0.00004 -0.00004 88 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 89 4XZ -0.00161 -0.00140 -0.00004 -0.00005 0.00010 90 4YZ 0.00025 0.00100 -0.00004 -0.00001 0.00005 91 11 H 1S 0.00530 -0.00070 0.00023 0.00005 -0.00045 92 2S 0.00728 0.00009 0.00024 0.00017 -0.00078 93 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 94 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 95 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 96 12 H 1S -0.00145 -0.00346 -0.00008 -0.00019 0.00030 97 2S -0.00346 -0.00454 -0.00024 -0.00022 0.00014 98 3PX -0.00008 -0.00024 0.00000 -0.00001 0.00002 99 3PY 0.00019 0.00022 0.00001 0.00002 0.00000 100 3PZ -0.00030 -0.00014 -0.00002 0.00000 0.00001 101 13 H 1S -0.00385 0.00768 -0.00036 0.00066 -0.00016 102 2S 0.00768 0.01404 0.00000 0.00039 -0.00033 103 3PX -0.00036 0.00000 -0.00001 0.00002 0.00000 104 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 105 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 106 14 C 1S -0.00759 -0.00750 -0.00008 -0.00015 0.00008 107 2S 0.01739 0.01904 0.00022 0.00021 -0.00022 108 2PX -0.02492 -0.03835 -0.00011 0.00026 -0.00024 109 2PY 0.00648 0.00080 0.00025 -0.00006 -0.00025 110 2PZ 0.02492 0.03835 -0.00024 -0.00026 -0.00011 111 3S 0.03879 0.03448 0.00068 0.00028 -0.00068 112 3PX -0.01166 -0.01656 -0.00016 0.00012 -0.00024 113 3PY 0.00845 0.00177 0.00036 -0.00008 -0.00036 114 3PZ 0.01166 0.01656 -0.00024 -0.00012 -0.00016 115 4XX -0.00107 -0.00091 0.00001 0.00003 -0.00001 116 4YY 0.00075 0.00040 -0.00002 -0.00008 0.00002 117 4ZZ -0.00107 -0.00091 0.00001 0.00003 -0.00001 118 4XY -0.00217 -0.00298 -0.00001 0.00003 -0.00002 119 4XZ 0.00157 0.00114 -0.00002 -0.00007 0.00002 120 4YZ 0.00217 0.00298 -0.00002 -0.00003 -0.00001 121 15 H 1S 0.00530 0.00728 -0.00009 -0.00002 -0.00002 122 2S -0.00070 0.00009 -0.00001 -0.00017 0.00026 123 3PX -0.00045 -0.00078 0.00000 0.00001 -0.00001 124 3PY 0.00023 0.00024 0.00000 0.00001 -0.00001 125 3PZ 0.00005 0.00017 0.00000 -0.00001 0.00002 126 16 H 1S 0.00530 0.00728 0.00002 -0.00002 0.00009 127 2S -0.00070 0.00009 -0.00026 -0.00017 0.00001 128 3PX -0.00005 -0.00017 0.00002 0.00001 0.00000 129 3PY 0.00023 0.00024 0.00001 0.00001 0.00000 130 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 131 17 H 1S -0.01586 -0.02634 0.00023 0.00042 -0.00023 132 2S -0.02634 -0.03201 0.00000 0.00049 0.00000 133 3PX -0.00023 0.00000 -0.00001 0.00000 0.00001 134 3PY 0.00042 0.00049 0.00000 -0.00001 0.00000 135 3PZ 0.00023 0.00000 0.00001 0.00000 -0.00001 66 67 68 69 70 66 8 H 1S 0.21392 67 2S 0.13968 0.10133 68 3PX 0.00564 0.00316 0.00026 69 3PY 0.00564 0.00316 0.00012 0.00026 70 3PZ 0.00399 0.00180 0.00013 0.00013 0.00021 71 9 H 1S -0.02213 -0.03571 0.00306 -0.00248 0.00307 72 2S -0.03571 -0.03165 0.00124 -0.00282 0.00119 73 3PX -0.00307 -0.00119 -0.00012 -0.00010 -0.00020 74 3PY -0.00248 -0.00282 0.00004 -0.00003 0.00010 75 3PZ -0.00306 -0.00124 -0.00023 -0.00004 -0.00012 76 10 C 1S 0.00378 0.00095 0.00024 0.00007 0.00016 77 2S -0.00865 -0.00414 -0.00031 -0.00047 -0.00014 78 2PX 0.00229 -0.00570 0.00025 -0.00038 0.00074 79 2PY 0.01609 0.00219 0.00054 0.00042 0.00041 80 2PZ -0.00448 -0.00950 0.00009 -0.00098 0.00075 81 3S -0.01852 -0.01053 -0.00030 -0.00122 -0.00017 82 3PX 0.00009 -0.00376 0.00026 -0.00020 0.00033 83 3PY 0.01052 0.00247 0.00046 0.00027 0.00019 84 3PZ 0.00308 -0.00087 0.00016 -0.00042 0.00037 85 4XX 0.00101 0.00097 -0.00002 -0.00003 0.00007 86 4YY -0.00036 -0.00070 0.00003 0.00004 -0.00004 87 4ZZ -0.00010 -0.00006 0.00002 0.00003 -0.00003 88 4XY 0.00161 0.00140 0.00004 0.00010 -0.00005 89 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 90 4YZ 0.00025 0.00100 -0.00004 -0.00005 0.00001 91 11 H 1S 0.00530 -0.00070 0.00023 0.00045 -0.00005 92 2S 0.00728 0.00009 0.00024 0.00078 -0.00017 93 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 94 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 95 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 96 12 H 1S -0.00385 0.00768 -0.00036 0.00016 -0.00066 97 2S 0.00768 0.01404 0.00000 0.00033 -0.00039 98 3PX -0.00036 0.00000 -0.00001 0.00000 -0.00002 99 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 100 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 101 13 H 1S -0.00145 -0.00346 -0.00008 -0.00030 0.00019 102 2S -0.00346 -0.00454 -0.00024 -0.00014 0.00022 103 3PX -0.00008 -0.00024 0.00000 -0.00002 0.00001 104 3PY 0.00030 0.00014 0.00002 0.00001 0.00000 105 3PZ -0.00019 -0.00022 -0.00001 0.00000 0.00002 106 14 C 1S 0.00378 0.00095 0.00007 0.00024 0.00016 107 2S -0.00865 -0.00414 -0.00047 -0.00031 -0.00014 108 2PX 0.01609 0.00219 0.00042 0.00054 0.00041 109 2PY 0.00229 -0.00570 -0.00038 0.00025 0.00074 110 2PZ -0.00448 -0.00950 -0.00098 0.00009 0.00075 111 3S -0.01852 -0.01053 -0.00122 -0.00030 -0.00017 112 3PX 0.01052 0.00247 0.00027 0.00046 0.00019 113 3PY 0.00009 -0.00376 -0.00020 0.00026 0.00033 114 3PZ 0.00308 -0.00087 -0.00042 0.00016 0.00037 115 4XX -0.00036 -0.00070 0.00004 0.00003 -0.00004 116 4YY 0.00101 0.00097 -0.00003 -0.00002 0.00007 117 4ZZ -0.00010 -0.00006 0.00003 0.00002 -0.00003 118 4XY 0.00161 0.00140 0.00010 0.00004 -0.00005 119 4XZ 0.00025 0.00100 -0.00005 -0.00004 0.00001 120 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 121 15 H 1S -0.00145 -0.00346 -0.00030 -0.00008 0.00019 122 2S -0.00346 -0.00454 -0.00014 -0.00024 0.00022 123 3PX 0.00030 0.00014 0.00001 0.00002 0.00000 124 3PY -0.00008 -0.00024 -0.00002 0.00000 0.00001 125 3PZ -0.00019 -0.00022 0.00000 -0.00001 0.00002 126 16 H 1S -0.00385 0.00768 0.00016 -0.00036 -0.00066 127 2S 0.00768 0.01404 0.00033 0.00000 -0.00039 128 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 129 3PY -0.00036 0.00000 0.00000 -0.00001 -0.00002 130 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 131 17 H 1S 0.00530 -0.00070 0.00045 0.00023 -0.00005 132 2S 0.00728 0.00009 0.00078 0.00024 -0.00017 133 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 134 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 135 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 71 72 73 74 75 71 9 H 1S 0.21392 72 2S 0.13968 0.10133 73 3PX -0.00399 -0.00180 0.00021 74 3PY 0.00564 0.00316 -0.00013 0.00026 75 3PZ -0.00564 -0.00316 0.00013 -0.00012 0.00026 76 10 C 1S -0.00759 -0.00750 -0.00015 -0.00008 0.00008 77 2S 0.01739 0.01904 0.00021 0.00022 -0.00022 78 2PX 0.00648 0.00080 -0.00006 0.00025 -0.00025 79 2PY -0.02492 -0.03835 0.00026 -0.00011 -0.00024 80 2PZ 0.02492 0.03835 -0.00026 -0.00024 -0.00011 81 3S 0.03879 0.03448 0.00028 0.00068 -0.00068 82 3PX 0.00845 0.00177 -0.00008 0.00036 -0.00036 83 3PY -0.01166 -0.01656 0.00012 -0.00016 -0.00024 84 3PZ 0.01166 0.01656 -0.00012 -0.00024 -0.00016 85 4XX 0.00075 0.00040 -0.00008 -0.00002 0.00002 86 4YY -0.00107 -0.00091 0.00003 0.00001 -0.00001 87 4ZZ -0.00107 -0.00091 0.00003 0.00001 -0.00001 88 4XY -0.00217 -0.00298 0.00003 -0.00001 -0.00002 89 4XZ 0.00217 0.00298 -0.00003 -0.00002 -0.00001 90 4YZ 0.00157 0.00114 -0.00007 -0.00002 0.00002 91 11 H 1S -0.01586 -0.02634 0.00042 0.00023 -0.00023 92 2S -0.02634 -0.03201 0.00049 0.00000 0.00000 93 3PX 0.00042 0.00049 -0.00001 0.00000 0.00000 94 3PY -0.00023 0.00000 0.00000 -0.00001 0.00001 95 3PZ 0.00023 0.00000 0.00000 0.00001 -0.00001 96 12 H 1S 0.00530 0.00728 -0.00002 0.00002 0.00009 97 2S -0.00070 0.00009 -0.00017 -0.00026 0.00001 98 3PX 0.00023 0.00024 0.00001 0.00001 0.00000 99 3PY -0.00005 -0.00017 0.00001 0.00002 0.00000 100 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 101 13 H 1S 0.00530 0.00728 -0.00002 -0.00009 -0.00002 102 2S -0.00070 0.00009 -0.00017 -0.00001 0.00026 103 3PX 0.00023 0.00024 0.00001 0.00000 -0.00001 104 3PY -0.00045 -0.00078 0.00001 0.00000 -0.00001 105 3PZ 0.00005 0.00017 -0.00001 0.00000 0.00002 106 14 C 1S 0.00378 0.00095 -0.00016 0.00024 -0.00007 107 2S -0.00865 -0.00414 0.00014 -0.00031 0.00047 108 2PX 0.00448 0.00950 0.00075 -0.00009 -0.00098 109 2PY 0.00229 -0.00570 -0.00074 0.00025 0.00038 110 2PZ -0.01609 -0.00219 0.00041 -0.00054 0.00042 111 3S -0.01852 -0.01053 0.00017 -0.00030 0.00122 112 3PX -0.00308 0.00087 0.00037 -0.00016 -0.00042 113 3PY 0.00009 -0.00376 -0.00033 0.00026 0.00020 114 3PZ -0.01052 -0.00247 0.00019 -0.00046 0.00027 115 4XX -0.00010 -0.00006 0.00003 0.00002 -0.00003 116 4YY 0.00101 0.00097 -0.00007 -0.00002 0.00003 117 4ZZ -0.00036 -0.00070 0.00004 0.00003 -0.00004 118 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 119 4XZ 0.00025 0.00100 -0.00001 -0.00004 0.00005 120 4YZ -0.00161 -0.00140 -0.00005 -0.00004 0.00010 121 15 H 1S -0.00385 0.00768 0.00066 -0.00036 -0.00016 122 2S 0.00768 0.01404 0.00039 0.00000 -0.00033 123 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 124 3PY -0.00036 0.00000 0.00002 -0.00001 0.00000 125 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 126 16 H 1S -0.00145 -0.00346 -0.00019 -0.00008 0.00030 127 2S -0.00346 -0.00454 -0.00022 -0.00024 0.00014 128 3PX 0.00019 0.00022 0.00002 0.00001 0.00000 129 3PY -0.00008 -0.00024 -0.00001 0.00000 0.00002 130 3PZ -0.00030 -0.00014 0.00000 -0.00002 0.00001 131 17 H 1S 0.00530 -0.00070 0.00005 0.00023 -0.00045 132 2S 0.00728 0.00009 0.00017 0.00024 -0.00078 133 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 134 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 135 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 C 1S 2.05255 77 2S -0.05908 0.31572 78 2PX 0.00989 -0.01629 0.39267 79 2PY -0.00989 0.01629 0.04563 0.39267 80 2PZ 0.00989 -0.01629 -0.04563 0.04563 0.39267 81 3S -0.17760 0.28732 -0.04314 0.04314 -0.04314 82 3PX 0.00098 -0.00416 0.16218 0.03888 -0.03888 83 3PY -0.00098 0.00416 0.03888 0.16218 0.03888 84 3PZ 0.00098 -0.00416 -0.03888 0.03888 0.16218 85 4XX -0.01402 -0.00796 0.00396 0.00053 -0.00053 86 4YY -0.01402 -0.00796 -0.00053 -0.00396 -0.00053 87 4ZZ -0.01402 -0.00796 -0.00053 0.00053 0.00396 88 4XY -0.00003 0.00028 -0.00115 0.00115 -0.02167 89 4XZ 0.00003 -0.00028 0.00115 -0.02167 0.00115 90 4YZ -0.00003 0.00028 -0.02167 0.00115 -0.00115 91 11 H 1S -0.05842 0.11408 0.16922 0.15090 -0.15090 92 2S -0.01082 0.03057 0.12494 0.10989 -0.10989 93 3PX 0.00368 -0.00660 0.00196 -0.00326 0.00326 94 3PY 0.00309 -0.00580 -0.00473 0.00120 0.00636 95 3PZ -0.00309 0.00580 0.00473 0.00636 0.00120 96 12 H 1S -0.05842 0.11408 -0.15090 -0.16922 -0.15090 97 2S -0.01082 0.03057 -0.10989 -0.12494 -0.10989 98 3PX -0.00309 0.00580 0.00120 -0.00473 -0.00636 99 3PY -0.00368 0.00660 -0.00326 0.00196 -0.00326 100 3PZ -0.00309 0.00580 -0.00636 -0.00473 0.00120 101 13 H 1S -0.05842 0.11408 -0.15090 0.15090 0.16922 102 2S -0.01082 0.03057 -0.10989 0.10989 0.12494 103 3PX -0.00309 0.00580 0.00120 0.00636 0.00473 104 3PY 0.00309 -0.00580 0.00636 0.00120 -0.00473 105 3PZ 0.00368 -0.00660 0.00326 -0.00326 0.00196 106 14 C 1S -0.00341 0.00556 0.00827 -0.00827 -0.00334 107 2S 0.00556 -0.01315 -0.01910 0.01910 0.00787 108 2PX -0.00827 0.01910 0.01544 -0.03941 0.00395 109 2PY 0.00827 -0.01910 -0.03941 0.01544 -0.00395 110 2PZ -0.00334 0.00787 -0.00395 0.00395 -0.00851 111 3S 0.01192 -0.01697 -0.04001 0.04001 0.03430 112 3PX -0.00626 0.00953 0.00400 -0.02794 0.00334 113 3PY 0.00626 -0.00953 -0.02794 0.00400 -0.00334 114 3PZ -0.00593 0.00971 -0.00312 0.00312 0.00655 115 4XX -0.00065 0.00106 0.00240 -0.00298 0.00147 116 4YY -0.00065 0.00106 0.00298 -0.00240 0.00147 117 4ZZ 0.00003 -0.00070 -0.00320 0.00320 -0.00298 118 4XY 0.00071 -0.00182 -0.00436 0.00436 -0.00116 119 4XZ -0.00093 0.00212 0.00267 -0.00336 0.00026 120 4YZ 0.00093 -0.00212 -0.00336 0.00267 -0.00026 121 15 H 1S -0.00759 0.01739 0.02492 -0.02492 0.00648 122 2S -0.00750 0.01904 0.03835 -0.03835 0.00080 123 3PX 0.00008 -0.00022 -0.00011 -0.00024 -0.00025 124 3PY -0.00008 0.00022 -0.00024 -0.00011 0.00025 125 3PZ -0.00015 0.00021 -0.00026 0.00026 -0.00006 126 16 H 1S 0.00378 -0.00865 -0.00448 0.01609 0.00229 127 2S 0.00095 -0.00414 -0.00950 0.00219 -0.00570 128 3PX 0.00016 -0.00014 0.00075 0.00041 0.00074 129 3PY 0.00007 -0.00047 -0.00098 0.00042 -0.00038 130 3PZ 0.00024 -0.00031 0.00009 0.00054 0.00025 131 17 H 1S 0.00378 -0.00865 -0.01609 0.00448 0.00229 132 2S 0.00095 -0.00414 -0.00219 0.00950 -0.00570 133 3PX -0.00007 0.00047 0.00042 -0.00098 0.00038 134 3PY -0.00016 0.00014 0.00041 0.00075 -0.00074 135 3PZ 0.00024 -0.00031 -0.00054 -0.00009 0.00025 81 82 83 84 85 81 3S 0.29852 82 3PX -0.00741 0.07122 83 3PY 0.00741 0.02230 0.07122 84 3PZ -0.00741 -0.02230 0.02230 0.07122 85 4XX -0.00676 0.00132 0.00037 -0.00037 0.00056 86 4YY -0.00676 -0.00037 -0.00132 -0.00037 0.00021 87 4ZZ -0.00676 -0.00037 0.00037 0.00132 0.00021 88 4XY 0.00315 0.00115 -0.00115 -0.00844 -0.00009 89 4XZ -0.00315 -0.00115 -0.00844 -0.00115 0.00009 90 4YZ 0.00315 -0.00844 -0.00115 0.00115 -0.00004 91 11 H 1S 0.11621 0.08595 0.06141 -0.06141 -0.00115 92 2S 0.03285 0.06248 0.04544 -0.04544 -0.00008 93 3PX -0.00683 0.00038 -0.00101 0.00101 0.00015 94 3PY -0.00530 -0.00219 0.00059 0.00290 0.00008 95 3PZ 0.00530 0.00219 0.00290 0.00059 -0.00008 96 12 H 1S 0.11621 -0.06141 -0.08595 -0.06141 -0.00366 97 2S 0.03285 -0.04544 -0.06248 -0.04544 -0.00127 98 3PX 0.00530 0.00059 -0.00219 -0.00290 -0.00012 99 3PY 0.00683 -0.00101 0.00038 -0.00101 -0.00017 100 3PZ 0.00530 -0.00290 -0.00219 0.00059 -0.00019 101 13 H 1S 0.11621 -0.06141 0.06141 0.08595 -0.00366 102 2S 0.03285 -0.04544 0.04544 0.06248 -0.00127 103 3PX 0.00530 0.00059 0.00290 0.00219 -0.00012 104 3PY -0.00530 0.00290 0.00059 -0.00219 0.00019 105 3PZ -0.00683 0.00101 -0.00101 0.00038 0.00017 106 14 C 1S 0.01192 0.00626 -0.00626 -0.00593 -0.00065 107 2S -0.01697 -0.00953 0.00953 0.00971 0.00106 108 2PX 0.04001 0.00400 -0.02794 0.00312 -0.00240 109 2PY -0.04001 -0.02794 0.00400 -0.00312 0.00298 110 2PZ 0.03430 -0.00334 0.00334 0.00655 0.00147 111 3S -0.01409 -0.01465 0.01465 0.02244 0.00004 112 3PX 0.01465 -0.00164 -0.01497 0.00142 -0.00091 113 3PY -0.01465 -0.01497 -0.00164 -0.00142 0.00064 114 3PZ 0.02244 -0.00142 0.00142 0.00812 0.00014 115 4XX 0.00004 0.00091 -0.00064 0.00014 -0.00015 116 4YY 0.00004 0.00064 -0.00091 0.00014 0.00016 117 4ZZ 0.00051 -0.00095 0.00095 -0.00102 -0.00003 118 4XY -0.00133 -0.00106 0.00106 -0.00032 -0.00016 119 4XZ 0.00361 0.00164 -0.00178 0.00017 -0.00011 120 4YZ -0.00361 -0.00178 0.00164 -0.00017 0.00031 121 15 H 1S 0.03879 0.01166 -0.01166 0.00845 -0.00107 122 2S 0.03448 0.01656 -0.01656 0.00177 -0.00091 123 3PX -0.00068 -0.00016 -0.00024 -0.00036 -0.00001 124 3PY 0.00068 -0.00024 -0.00016 0.00036 0.00001 125 3PZ 0.00028 -0.00012 0.00012 -0.00008 0.00003 126 16 H 1S -0.01852 0.00308 0.01052 0.00009 -0.00010 127 2S -0.01053 -0.00087 0.00247 -0.00376 -0.00006 128 3PX -0.00017 0.00037 0.00019 0.00033 -0.00003 129 3PY -0.00122 -0.00042 0.00027 -0.00020 0.00003 130 3PZ -0.00030 0.00016 0.00046 0.00026 0.00002 131 17 H 1S -0.01852 -0.01052 -0.00308 0.00009 -0.00036 132 2S -0.01053 -0.00247 0.00087 -0.00376 -0.00070 133 3PX 0.00122 0.00027 -0.00042 0.00020 -0.00004 134 3PY 0.00017 0.00019 0.00037 -0.00033 0.00004 135 3PZ -0.00030 -0.00046 -0.00016 0.00026 0.00003 86 87 88 89 90 86 4YY 0.00056 87 4ZZ 0.00021 0.00056 88 4XY -0.00009 -0.00004 0.00150 89 4XZ 0.00004 0.00009 -0.00028 0.00150 90 4YZ -0.00009 -0.00009 0.00028 -0.00028 0.00150 91 11 H 1S -0.00366 -0.00366 0.00840 -0.00840 -0.00735 92 2S -0.00127 -0.00127 0.00645 -0.00645 -0.00586 93 3PX 0.00017 0.00017 -0.00022 0.00022 -0.00016 94 3PY 0.00012 0.00019 -0.00029 -0.00007 0.00024 95 3PZ -0.00019 -0.00012 -0.00007 -0.00029 -0.00024 96 12 H 1S -0.00115 -0.00366 0.00840 0.00735 0.00840 97 2S -0.00008 -0.00127 0.00645 0.00586 0.00645 98 3PX -0.00008 -0.00019 0.00029 0.00024 -0.00007 99 3PY -0.00015 -0.00017 0.00022 -0.00016 0.00022 100 3PZ -0.00008 -0.00012 -0.00007 0.00024 0.00029 101 13 H 1S -0.00366 -0.00115 -0.00735 -0.00840 0.00840 102 2S -0.00127 -0.00008 -0.00586 -0.00645 0.00645 103 3PX -0.00019 -0.00008 -0.00024 -0.00029 -0.00007 104 3PY 0.00012 0.00008 0.00024 -0.00007 -0.00029 105 3PZ 0.00017 0.00015 -0.00016 0.00022 -0.00022 106 14 C 1S -0.00065 0.00003 0.00071 0.00093 -0.00093 107 2S 0.00106 -0.00070 -0.00182 -0.00212 0.00212 108 2PX -0.00298 0.00320 0.00436 0.00267 -0.00336 109 2PY 0.00240 -0.00320 -0.00436 -0.00336 0.00267 110 2PZ 0.00147 -0.00298 -0.00116 -0.00026 0.00026 111 3S 0.00004 0.00051 -0.00133 -0.00361 0.00361 112 3PX -0.00064 0.00095 0.00106 0.00164 -0.00178 113 3PY 0.00091 -0.00095 -0.00106 -0.00178 0.00164 114 3PZ 0.00014 -0.00102 -0.00032 -0.00017 0.00017 115 4XX 0.00016 -0.00003 -0.00016 0.00011 -0.00031 116 4YY -0.00015 -0.00003 -0.00016 0.00031 -0.00011 117 4ZZ -0.00003 0.00011 0.00031 -0.00016 0.00016 118 4XY -0.00016 0.00031 0.00044 -0.00030 0.00030 119 4XZ -0.00031 0.00016 0.00030 0.00036 -0.00006 120 4YZ 0.00011 -0.00016 -0.00030 -0.00006 0.00036 121 15 H 1S -0.00107 0.00075 0.00157 0.00217 -0.00217 122 2S -0.00091 0.00040 0.00114 0.00298 -0.00298 123 3PX -0.00001 0.00002 0.00002 -0.00001 -0.00002 124 3PY 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 125 3PZ 0.00003 -0.00008 -0.00007 -0.00003 0.00003 126 16 H 1S -0.00036 0.00101 0.00025 -0.00025 0.00161 127 2S -0.00070 0.00097 0.00100 0.00075 0.00140 128 3PX -0.00004 0.00007 0.00001 -0.00001 -0.00005 129 3PY 0.00004 -0.00003 -0.00005 -0.00006 0.00010 130 3PZ 0.00003 -0.00002 -0.00004 -0.00001 0.00004 131 17 H 1S -0.00010 0.00101 0.00025 -0.00161 0.00025 132 2S -0.00006 0.00097 0.00100 -0.00140 -0.00075 133 3PX -0.00003 0.00003 0.00005 0.00010 -0.00006 134 3PY 0.00003 -0.00007 -0.00001 -0.00005 -0.00001 135 3PZ 0.00002 -0.00002 -0.00004 -0.00004 0.00001 91 92 93 94 95 91 11 H 1S 0.21392 92 2S 0.13968 0.10133 93 3PX -0.00399 -0.00180 0.00021 94 3PY -0.00564 -0.00316 0.00013 0.00026 95 3PZ 0.00564 0.00316 -0.00013 -0.00012 0.00026 96 12 H 1S -0.02213 -0.03571 -0.00307 -0.00306 -0.00248 97 2S -0.03571 -0.03165 -0.00119 -0.00124 -0.00282 98 3PX 0.00306 0.00124 -0.00012 -0.00023 0.00004 99 3PY 0.00307 0.00119 -0.00020 -0.00012 0.00010 100 3PZ -0.00248 -0.00282 -0.00010 -0.00004 -0.00003 101 13 H 1S -0.02213 -0.03571 -0.00307 0.00248 0.00306 102 2S -0.03571 -0.03165 -0.00119 0.00282 0.00124 103 3PX 0.00306 0.00124 -0.00012 -0.00004 0.00023 104 3PY 0.00248 0.00282 0.00010 -0.00003 -0.00004 105 3PZ -0.00307 -0.00119 0.00020 0.00010 -0.00012 106 14 C 1S 0.00378 0.00095 -0.00016 -0.00007 0.00024 107 2S -0.00865 -0.00414 0.00014 0.00047 -0.00031 108 2PX 0.00448 0.00950 0.00075 -0.00098 -0.00009 109 2PY -0.01609 -0.00219 0.00041 0.00042 -0.00054 110 2PZ 0.00229 -0.00570 -0.00074 0.00038 0.00025 111 3S -0.01852 -0.01053 0.00017 0.00122 -0.00030 112 3PX -0.00308 0.00087 0.00037 -0.00042 -0.00016 113 3PY -0.01052 -0.00247 0.00019 0.00027 -0.00046 114 3PZ 0.00009 -0.00376 -0.00033 0.00020 0.00026 115 4XX -0.00010 -0.00006 0.00003 -0.00003 0.00002 116 4YY -0.00036 -0.00070 0.00004 -0.00004 0.00003 117 4ZZ 0.00101 0.00097 -0.00007 0.00003 -0.00002 118 4XY 0.00025 0.00100 -0.00001 0.00005 -0.00004 119 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 120 4YZ -0.00161 -0.00140 -0.00005 0.00010 -0.00004 121 15 H 1S 0.00530 -0.00070 0.00005 -0.00045 0.00023 122 2S 0.00728 0.00009 0.00017 -0.00078 0.00024 123 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 124 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 125 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 126 16 H 1S -0.00145 -0.00346 -0.00019 0.00030 -0.00008 127 2S -0.00346 -0.00454 -0.00022 0.00014 -0.00024 128 3PX 0.00019 0.00022 0.00002 0.00000 0.00001 129 3PY -0.00030 -0.00014 0.00000 0.00001 -0.00002 130 3PZ -0.00008 -0.00024 -0.00001 0.00002 0.00000 131 17 H 1S -0.00385 0.00768 0.00066 -0.00016 -0.00036 132 2S 0.00768 0.01404 0.00039 -0.00033 0.00000 133 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 134 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 135 3PZ -0.00036 0.00000 0.00002 0.00000 -0.00001 96 97 98 99 100 96 12 H 1S 0.21392 97 2S 0.13968 0.10133 98 3PX 0.00564 0.00316 0.00026 99 3PY 0.00399 0.00180 0.00013 0.00021 100 3PZ 0.00564 0.00316 0.00012 0.00013 0.00026 101 13 H 1S -0.02213 -0.03571 -0.00248 0.00307 0.00306 102 2S -0.03571 -0.03165 -0.00282 0.00119 0.00124 103 3PX -0.00248 -0.00282 -0.00003 0.00010 0.00004 104 3PY -0.00306 -0.00124 -0.00004 -0.00012 -0.00023 105 3PZ -0.00307 -0.00119 -0.00010 -0.00020 -0.00012 106 14 C 1S 0.00378 0.00095 0.00007 0.00016 0.00024 107 2S -0.00865 -0.00414 -0.00047 -0.00014 -0.00031 108 2PX 0.01609 0.00219 0.00042 0.00041 0.00054 109 2PY -0.00448 -0.00950 -0.00098 0.00075 0.00009 110 2PZ 0.00229 -0.00570 -0.00038 0.00074 0.00025 111 3S -0.01852 -0.01053 -0.00122 -0.00017 -0.00030 112 3PX 0.01052 0.00247 0.00027 0.00019 0.00046 113 3PY 0.00308 -0.00087 -0.00042 0.00037 0.00016 114 3PZ 0.00009 -0.00376 -0.00020 0.00033 0.00026 115 4XX -0.00036 -0.00070 0.00004 -0.00004 0.00003 116 4YY -0.00010 -0.00006 0.00003 -0.00003 0.00002 117 4ZZ 0.00101 0.00097 -0.00003 0.00007 -0.00002 118 4XY 0.00025 0.00100 -0.00005 0.00001 -0.00004 119 4XZ 0.00161 0.00140 0.00010 -0.00005 0.00004 120 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 121 15 H 1S 0.00530 -0.00070 0.00045 -0.00005 0.00023 122 2S 0.00728 0.00009 0.00078 -0.00017 0.00024 123 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 125 3PZ -0.00002 -0.00017 -0.00001 0.00001 0.00001 126 16 H 1S -0.00385 0.00768 0.00016 -0.00066 -0.00036 127 2S 0.00768 0.01404 0.00033 -0.00039 0.00000 128 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 129 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 130 3PZ -0.00036 0.00000 0.00000 -0.00002 -0.00001 131 17 H 1S -0.00145 -0.00346 -0.00030 0.00019 -0.00008 132 2S -0.00346 -0.00454 -0.00014 0.00022 -0.00024 133 3PX 0.00030 0.00014 0.00001 0.00000 0.00002 134 3PY -0.00019 -0.00022 0.00000 0.00002 -0.00001 135 3PZ -0.00008 -0.00024 -0.00002 0.00001 0.00000 101 102 103 104 105 101 13 H 1S 0.21392 102 2S 0.13968 0.10133 103 3PX 0.00564 0.00316 0.00026 104 3PY -0.00564 -0.00316 -0.00012 0.00026 105 3PZ -0.00399 -0.00180 -0.00013 0.00013 0.00021 106 14 C 1S -0.00759 -0.00750 -0.00008 0.00008 -0.00015 107 2S 0.01739 0.01904 0.00022 -0.00022 0.00021 108 2PX -0.02492 -0.03835 -0.00011 -0.00024 0.00026 109 2PY 0.02492 0.03835 -0.00024 -0.00011 -0.00026 110 2PZ 0.00648 0.00080 0.00025 -0.00025 -0.00006 111 3S 0.03879 0.03448 0.00068 -0.00068 0.00028 112 3PX -0.01166 -0.01656 -0.00016 -0.00024 0.00012 113 3PY 0.01166 0.01656 -0.00024 -0.00016 -0.00012 114 3PZ 0.00845 0.00177 0.00036 -0.00036 -0.00008 115 4XX -0.00107 -0.00091 0.00001 -0.00001 0.00003 116 4YY -0.00107 -0.00091 0.00001 -0.00001 0.00003 117 4ZZ 0.00075 0.00040 -0.00002 0.00002 -0.00008 118 4XY 0.00157 0.00114 -0.00002 0.00002 -0.00007 119 4XZ -0.00217 -0.00298 -0.00001 -0.00002 0.00003 120 4YZ 0.00217 0.00298 -0.00002 -0.00001 -0.00003 121 15 H 1S -0.01586 -0.02634 0.00023 -0.00023 0.00042 122 2S -0.02634 -0.03201 0.00000 0.00000 0.00049 123 3PX -0.00023 0.00000 -0.00001 0.00001 0.00000 124 3PY 0.00023 0.00000 0.00001 -0.00001 0.00000 125 3PZ 0.00042 0.00049 0.00000 0.00000 -0.00001 126 16 H 1S 0.00530 0.00728 0.00002 0.00009 -0.00002 127 2S -0.00070 0.00009 -0.00026 0.00001 -0.00017 128 3PX -0.00005 -0.00017 0.00002 0.00000 0.00001 129 3PY 0.00045 0.00078 -0.00001 0.00000 -0.00001 130 3PZ 0.00023 0.00024 0.00001 0.00000 0.00001 131 17 H 1S 0.00530 0.00728 -0.00009 -0.00002 -0.00002 132 2S -0.00070 0.00009 -0.00001 0.00026 -0.00017 133 3PX -0.00045 -0.00078 0.00000 -0.00001 0.00001 134 3PY 0.00005 0.00017 0.00000 0.00002 -0.00001 135 3PZ 0.00023 0.00024 0.00000 -0.00001 0.00001 106 107 108 109 110 106 14 C 1S 2.05255 107 2S -0.05908 0.31572 108 2PX -0.00989 0.01629 0.39267 109 2PY 0.00989 -0.01629 0.04563 0.39267 110 2PZ 0.00989 -0.01629 0.04563 -0.04563 0.39267 111 3S -0.17760 0.28732 0.04314 -0.04314 -0.04314 112 3PX -0.00098 0.00416 0.16218 0.03888 0.03888 113 3PY 0.00098 -0.00416 0.03888 0.16218 -0.03888 114 3PZ 0.00098 -0.00416 0.03888 -0.03888 0.16218 115 4XX -0.01402 -0.00796 -0.00396 -0.00053 -0.00053 116 4YY -0.01402 -0.00796 0.00053 0.00396 -0.00053 117 4ZZ -0.01402 -0.00796 0.00053 -0.00053 0.00396 118 4XY -0.00003 0.00028 0.00115 -0.00115 -0.02167 119 4XZ -0.00003 0.00028 0.00115 -0.02167 -0.00115 120 4YZ 0.00003 -0.00028 -0.02167 0.00115 0.00115 121 15 H 1S -0.05842 0.11408 0.15090 -0.15090 0.16922 122 2S -0.01082 0.03057 0.10989 -0.10989 0.12494 123 3PX 0.00309 -0.00580 0.00120 0.00636 -0.00473 124 3PY -0.00309 0.00580 0.00636 0.00120 0.00473 125 3PZ 0.00368 -0.00660 -0.00326 0.00326 0.00196 126 16 H 1S -0.05842 0.11408 -0.16922 -0.15090 -0.15090 127 2S -0.01082 0.03057 -0.12494 -0.10989 -0.10989 128 3PX -0.00368 0.00660 0.00196 -0.00326 -0.00326 129 3PY -0.00309 0.00580 -0.00473 0.00120 -0.00636 130 3PZ -0.00309 0.00580 -0.00473 -0.00636 0.00120 131 17 H 1S -0.05842 0.11408 0.15090 0.16922 -0.15090 132 2S -0.01082 0.03057 0.10989 0.12494 -0.10989 133 3PX 0.00309 -0.00580 0.00120 -0.00473 0.00636 134 3PY 0.00368 -0.00660 -0.00326 0.00196 0.00326 135 3PZ -0.00309 0.00580 0.00636 0.00473 0.00120 111 112 113 114 115 111 3S 0.29852 112 3PX 0.00741 0.07122 113 3PY -0.00741 0.02230 0.07122 114 3PZ -0.00741 0.02230 -0.02230 0.07122 115 4XX -0.00676 -0.00132 -0.00037 -0.00037 0.00056 116 4YY -0.00676 0.00037 0.00132 -0.00037 0.00021 117 4ZZ -0.00676 0.00037 -0.00037 0.00132 0.00021 118 4XY 0.00315 -0.00115 0.00115 -0.00844 -0.00009 119 4XZ 0.00315 -0.00115 -0.00844 0.00115 -0.00009 120 4YZ -0.00315 -0.00844 -0.00115 -0.00115 0.00004 121 15 H 1S 0.11621 0.06141 -0.06141 0.08595 -0.00366 122 2S 0.03285 0.04544 -0.04544 0.06248 -0.00127 123 3PX -0.00530 0.00059 0.00290 -0.00219 0.00012 124 3PY 0.00530 0.00290 0.00059 0.00219 -0.00019 125 3PZ -0.00683 -0.00101 0.00101 0.00038 0.00017 126 16 H 1S 0.11621 -0.08595 -0.06141 -0.06141 -0.00115 127 2S 0.03285 -0.06248 -0.04544 -0.04544 -0.00008 128 3PX 0.00683 0.00038 -0.00101 -0.00101 -0.00015 129 3PY 0.00530 -0.00219 0.00059 -0.00290 -0.00008 130 3PZ 0.00530 -0.00219 -0.00290 0.00059 -0.00008 131 17 H 1S 0.11621 0.06141 0.08595 -0.06141 -0.00366 132 2S 0.03285 0.04544 0.06248 -0.04544 -0.00127 133 3PX -0.00530 0.00059 -0.00219 0.00290 0.00012 134 3PY -0.00683 -0.00101 0.00038 0.00101 0.00017 135 3PZ 0.00530 0.00290 0.00219 0.00059 -0.00019 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00021 0.00056 118 4XY -0.00009 -0.00004 0.00150 119 4XZ -0.00004 -0.00009 0.00028 0.00150 120 4YZ 0.00009 0.00009 -0.00028 -0.00028 0.00150 121 15 H 1S -0.00366 -0.00115 -0.00735 0.00840 -0.00840 122 2S -0.00127 -0.00008 -0.00586 0.00645 -0.00645 123 3PX 0.00019 0.00008 0.00024 -0.00029 -0.00007 124 3PY -0.00012 -0.00008 -0.00024 -0.00007 -0.00029 125 3PZ 0.00017 0.00015 -0.00016 -0.00022 0.00022 126 16 H 1S -0.00366 -0.00366 0.00840 0.00840 0.00735 127 2S -0.00127 -0.00127 0.00645 0.00645 0.00586 128 3PX -0.00017 -0.00017 0.00022 0.00022 -0.00016 129 3PY -0.00012 -0.00019 0.00029 -0.00007 0.00024 130 3PZ -0.00019 -0.00012 -0.00007 0.00029 0.00024 131 17 H 1S -0.00115 -0.00366 0.00840 -0.00735 -0.00840 132 2S -0.00008 -0.00127 0.00645 -0.00586 -0.00645 133 3PX 0.00008 0.00019 -0.00029 0.00024 -0.00007 134 3PY 0.00015 0.00017 -0.00022 -0.00016 0.00022 135 3PZ -0.00008 -0.00012 -0.00007 -0.00024 -0.00029 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.13968 0.10133 123 3PX -0.00564 -0.00316 0.00026 124 3PY 0.00564 0.00316 -0.00012 0.00026 125 3PZ -0.00399 -0.00180 0.00013 -0.00013 0.00021 126 16 H 1S -0.02213 -0.03571 -0.00306 -0.00248 -0.00307 127 2S -0.03571 -0.03165 -0.00124 -0.00282 -0.00119 128 3PX 0.00307 0.00119 -0.00012 0.00010 -0.00020 129 3PY -0.00248 -0.00282 -0.00004 -0.00003 -0.00010 130 3PZ 0.00306 0.00124 -0.00023 0.00004 -0.00012 131 17 H 1S -0.02213 -0.03571 0.00248 0.00306 -0.00307 132 2S -0.03571 -0.03165 0.00282 0.00124 -0.00119 133 3PX 0.00248 0.00282 -0.00003 -0.00004 0.00010 134 3PY -0.00307 -0.00119 0.00010 -0.00012 0.00020 135 3PZ 0.00306 0.00124 -0.00004 0.00023 -0.00012 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.13968 0.10133 128 3PX 0.00399 0.00180 0.00021 129 3PY 0.00564 0.00316 0.00013 0.00026 130 3PZ 0.00564 0.00316 0.00013 0.00012 0.00026 131 17 H 1S -0.02213 -0.03571 0.00307 0.00306 -0.00248 132 2S -0.03571 -0.03165 0.00119 0.00124 -0.00282 133 3PX -0.00306 -0.00124 -0.00012 -0.00023 -0.00004 134 3PY -0.00307 -0.00119 -0.00020 -0.00012 -0.00010 135 3PZ -0.00248 -0.00282 0.00010 0.00004 -0.00003 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.13968 0.10133 133 3PX -0.00564 -0.00316 0.00026 134 3PY -0.00399 -0.00180 0.00013 0.00021 135 3PZ 0.00564 0.00316 -0.00012 -0.00013 0.00026 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05980 2 2S -0.02646 0.40080 3 2PX 0.00000 0.00000 0.53112 4 2PY 0.00000 0.00000 0.00000 0.53112 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53112 6 3S -0.03896 0.38778 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 10 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 11 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 12 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 17 2S -0.00007 0.00136 0.00517 0.00517 0.00517 18 2PX -0.00027 0.00585 0.00425 0.00946 0.00946 19 2PY -0.00027 0.00585 0.00946 0.00425 0.00946 20 2PZ -0.00027 0.00585 0.00946 0.00946 0.00425 21 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 22 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 23 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 24 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 25 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 26 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 27 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 28 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 29 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 30 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 31 3 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 32 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 37 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 42 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 47 2S -0.00007 0.00136 0.00517 0.00517 0.00517 48 2PX -0.00027 0.00585 0.00425 0.00946 0.00946 49 2PY -0.00027 0.00585 0.00946 0.00425 0.00946 50 2PZ -0.00027 0.00585 0.00946 0.00946 0.00425 51 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 52 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 53 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 54 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 55 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 56 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 57 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 58 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 59 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 60 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 61 7 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 62 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 67 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 72 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 77 2S -0.00007 0.00136 0.00517 0.00517 0.00517 78 2PX -0.00027 0.00585 0.00425 0.00946 0.00946 79 2PY -0.00027 0.00585 0.00946 0.00425 0.00946 80 2PZ -0.00027 0.00585 0.00946 0.00946 0.00425 81 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 82 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 83 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 84 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 85 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 86 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 87 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 88 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 89 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 90 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 91 11 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 92 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 97 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 102 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 -0.00003 -0.00014 -0.00014 -0.00014 107 2S -0.00007 0.00136 0.00517 0.00517 0.00517 108 2PX -0.00027 0.00585 0.00425 0.00946 0.00946 109 2PY -0.00027 0.00585 0.00946 0.00425 0.00946 110 2PZ -0.00027 0.00585 0.00946 0.00946 0.00425 111 3S 0.00086 -0.01291 0.00318 0.00318 0.00318 112 3PX -0.00006 0.00068 -0.00147 0.00311 0.00311 113 3PY -0.00006 0.00068 0.00311 -0.00147 0.00311 114 3PZ -0.00006 0.00068 0.00311 0.00311 -0.00147 115 4XX 0.00000 0.00014 -0.00031 0.00026 0.00026 116 4YY 0.00000 0.00014 0.00026 -0.00031 0.00026 117 4ZZ 0.00000 0.00014 0.00026 0.00026 -0.00031 118 4XY -0.00004 0.00087 0.00028 0.00028 0.00162 119 4XZ -0.00004 0.00087 0.00028 0.00162 0.00028 120 4YZ -0.00004 0.00087 0.00162 0.00028 0.00028 121 15 H 1S 0.00000 -0.00006 -0.00015 -0.00015 0.00000 122 2S 0.00006 -0.00102 -0.00240 -0.00240 0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00006 0.00000 -0.00015 -0.00015 127 2S 0.00006 -0.00102 0.00003 -0.00240 -0.00240 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00006 -0.00015 0.00000 -0.00015 132 2S 0.00006 -0.00102 -0.00240 0.00003 -0.00240 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.64202 7 3PX 0.00000 0.18063 8 3PY 0.00000 0.00000 0.18063 9 3PZ 0.00000 0.00000 0.00000 0.18063 10 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 11 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 17 2S -0.00333 0.00775 0.00775 0.00775 0.00008 18 2PX 0.01252 -0.00161 0.01137 0.01137 -0.00046 19 2PY 0.01252 0.01137 -0.00161 0.01137 0.00035 20 2PZ 0.01252 0.01137 0.01137 -0.00161 0.00035 21 3S -0.04568 0.00203 0.00203 0.00203 0.00042 22 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 23 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 24 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 25 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 26 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 27 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 28 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 29 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 30 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 31 3 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 32 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 33 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 34 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 35 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 36 4 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 37 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 38 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 39 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 40 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 41 5 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 42 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 43 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 44 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 45 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 46 6 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 47 2S -0.00333 0.00775 0.00775 0.00775 0.00008 48 2PX 0.01252 -0.00161 0.01137 0.01137 -0.00046 49 2PY 0.01252 0.01137 -0.00161 0.01137 0.00035 50 2PZ 0.01252 0.01137 0.01137 -0.00161 0.00035 51 3S -0.04568 0.00203 0.00203 0.00203 0.00042 52 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 53 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 54 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 55 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 56 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 57 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 58 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 59 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 60 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 61 7 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 62 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 63 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 64 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 65 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 66 8 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 67 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 68 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 69 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 70 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 71 9 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 72 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 73 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 74 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 75 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 76 10 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 77 2S -0.00333 0.00775 0.00775 0.00775 0.00008 78 2PX 0.01252 -0.00161 0.01137 0.01137 -0.00046 79 2PY 0.01252 0.01137 -0.00161 0.01137 0.00035 80 2PZ 0.01252 0.01137 0.01137 -0.00161 0.00035 81 3S -0.04568 0.00203 0.00203 0.00203 0.00042 82 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 83 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 84 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 85 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 86 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 87 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 88 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 89 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 90 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 91 11 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 92 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 93 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 94 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 95 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 96 12 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 97 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 98 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 99 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 100 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 101 13 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 102 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 103 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 104 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 105 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 106 14 C 1S 0.00019 -0.00077 -0.00077 -0.00077 0.00000 107 2S -0.00333 0.00775 0.00775 0.00775 0.00008 108 2PX 0.01252 -0.00161 0.01137 0.01137 -0.00046 109 2PY 0.01252 0.01137 -0.00161 0.01137 0.00035 110 2PZ 0.01252 0.01137 0.01137 -0.00161 0.00035 111 3S -0.04568 0.00203 0.00203 0.00203 0.00042 112 3PX 0.00174 -0.00500 0.00451 0.00451 -0.00074 113 3PY 0.00174 0.00451 -0.00500 0.00451 0.00054 114 3PZ 0.00174 0.00451 0.00451 -0.00500 0.00054 115 4XX 0.00061 -0.00079 0.00053 0.00053 -0.00001 116 4YY 0.00061 0.00053 -0.00079 0.00053 0.00000 117 4ZZ 0.00061 0.00053 0.00053 -0.00079 0.00000 118 4XY 0.00088 -0.00003 -0.00003 0.00075 0.00000 119 4XZ 0.00088 -0.00003 0.00075 -0.00003 0.00000 120 4YZ 0.00088 0.00075 -0.00003 -0.00003 -0.00006 121 15 H 1S -0.00204 -0.00200 -0.00200 -0.00018 0.00003 122 2S -0.00466 -0.00623 -0.00623 -0.00014 0.00021 123 3PX 0.00000 0.00003 0.00005 0.00001 0.00000 124 3PY 0.00000 0.00005 0.00003 0.00001 0.00000 125 3PZ 0.00001 0.00001 0.00001 -0.00003 0.00000 126 16 H 1S -0.00204 -0.00018 -0.00200 -0.00200 -0.00001 127 2S -0.00466 -0.00014 -0.00623 -0.00623 -0.00022 128 3PX 0.00001 -0.00003 0.00001 0.00001 0.00000 129 3PY 0.00000 0.00001 0.00003 0.00005 0.00000 130 3PZ 0.00000 0.00001 0.00005 0.00003 0.00000 131 17 H 1S -0.00204 -0.00200 -0.00018 -0.00200 0.00003 132 2S -0.00466 -0.00623 -0.00014 -0.00623 0.00021 133 3PX 0.00000 0.00003 0.00001 0.00005 0.00000 134 3PY 0.00001 0.00001 -0.00003 0.00001 0.00000 135 3PZ 0.00000 0.00005 0.00001 0.00003 0.00000 11 12 13 14 15 11 4YY 0.00118 12 4ZZ -0.00006 0.00118 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00136 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 16 2 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 17 2S 0.00008 0.00008 0.00074 0.00074 0.00074 18 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 19 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 20 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 21 3S 0.00042 0.00042 0.00041 0.00041 0.00041 22 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 23 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 24 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 26 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 27 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 28 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 29 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 31 3 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 32 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 37 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 42 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 47 2S 0.00008 0.00008 0.00074 0.00074 0.00074 48 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 49 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 50 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 51 3S 0.00042 0.00042 0.00041 0.00041 0.00041 52 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 53 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 54 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 56 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 57 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 58 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 59 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 61 7 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 62 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 67 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 72 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 77 2S 0.00008 0.00008 0.00074 0.00074 0.00074 78 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 79 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 80 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 81 3S 0.00042 0.00042 0.00041 0.00041 0.00041 82 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 83 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 84 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 86 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 87 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 89 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 91 11 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 92 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 97 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 102 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 -0.00005 -0.00005 -0.00005 107 2S 0.00008 0.00008 0.00074 0.00074 0.00074 108 2PX 0.00035 0.00035 -0.00001 -0.00001 0.00117 109 2PY -0.00046 0.00035 -0.00001 0.00117 -0.00001 110 2PZ 0.00035 -0.00046 0.00117 -0.00001 -0.00001 111 3S 0.00042 0.00042 0.00041 0.00041 0.00041 112 3PX 0.00054 0.00054 0.00001 0.00001 0.00027 113 3PY -0.00074 0.00054 0.00001 0.00027 0.00001 114 3PZ 0.00054 -0.00074 0.00027 0.00001 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 116 4YY -0.00001 0.00000 0.00000 -0.00004 0.00000 117 4ZZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00006 0.00004 0.00000 0.00000 119 4XZ -0.00006 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 121 15 H 1S 0.00003 -0.00001 0.00009 0.00000 0.00000 122 2S 0.00021 -0.00022 0.00022 -0.00003 -0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00003 0.00003 0.00000 0.00000 0.00009 127 2S 0.00021 0.00021 -0.00003 -0.00003 0.00022 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00001 0.00003 0.00000 0.00009 0.00000 132 2S -0.00022 0.00021 -0.00003 0.00022 -0.00003 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05255 17 2S -0.01294 0.31572 18 2PX 0.00000 0.00000 0.39267 19 2PY 0.00000 0.00000 0.00000 0.39267 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 21 3S -0.03272 0.23338 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 25 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 26 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00191 0.03120 0.03193 0.03193 0.03658 32 2S -0.00100 0.01455 0.01674 0.01674 0.01944 33 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 34 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 35 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 36 4 H 1S -0.00191 0.03120 0.03658 0.03193 0.03193 37 2S -0.00100 0.01455 0.01944 0.01674 0.01674 38 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 39 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 40 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 41 5 H 1S -0.00191 0.03120 0.03193 0.03658 0.03193 42 2S -0.00100 0.01455 0.01674 0.01944 0.01674 43 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 44 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 45 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 48 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 49 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 52 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 53 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 55 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00004 0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 62 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00009 0.00020 0.00020 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 72 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 78 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 79 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 81 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 82 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 83 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 84 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 85 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 92 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00020 0.00000 0.00020 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 108 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 110 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 111 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 112 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 113 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 114 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 117 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00004 0.00004 121 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 122 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00009 0.00000 0.00020 0.00020 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 132 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29852 22 3PX 0.00000 0.07122 23 3PY 0.00000 0.00000 0.07122 24 3PZ 0.00000 0.00000 0.00000 0.07122 25 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 26 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 32 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 33 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 34 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 35 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 36 4 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 37 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 38 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 39 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 40 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 41 5 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 42 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 43 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 44 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 45 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 46 6 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 47 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 48 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 49 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 51 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 52 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 53 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 55 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 57 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 58 4XY 0.00005 0.00005 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 62 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 63 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 66 8 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 67 2S 0.00113 0.00097 0.00097 0.00003 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 72 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 75 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 10 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 77 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 78 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 79 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 80 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 81 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 82 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 83 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 84 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 85 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 86 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 87 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 92 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 96 12 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 97 2S 0.00113 0.00097 0.00003 0.00097 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 102 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 103 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 107 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 108 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 109 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 110 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 111 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 112 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 113 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 114 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 115 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 116 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 117 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00005 0.00000 0.00005 0.00005 0.00000 121 15 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 122 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 123 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 124 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 127 2S 0.00113 0.00003 0.00097 0.00097 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 132 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 133 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 26 27 28 29 30 26 4YY 0.00056 27 4ZZ 0.00007 0.00056 28 4XY 0.00000 0.00000 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00150 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 31 3 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 32 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 33 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 35 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 36 4 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 37 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 38 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 39 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 40 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 41 5 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 42 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 43 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 44 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 45 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00002 0.00005 0.00000 0.00000 52 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 53 3PY 0.00008 -0.00007 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00001 0.00000 78 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 81 3S 0.00002 0.00000 0.00000 0.00005 0.00000 82 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ -0.00007 0.00008 0.00000 0.00005 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00001 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 110 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 111 3S 0.00000 0.00000 0.00000 0.00000 0.00005 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 114 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21392 32 2S 0.09195 0.10133 33 3PX 0.00000 0.00000 0.00026 34 3PY 0.00000 0.00000 0.00000 0.00026 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 36 4 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 37 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 38 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 41 5 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 42 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 45 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00009 0.00113 0.00000 0.00000 0.00000 52 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 53 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 54 3PZ 0.00002 0.00003 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 82 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 83 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 84 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 85 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 92 2S 0.00031 0.00251 0.00001 0.00000 0.00001 93 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 109 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 112 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 113 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 114 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 132 2S 0.00031 0.00251 0.00000 0.00001 0.00001 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21392 37 2S 0.09195 0.10133 38 3PX 0.00000 0.00000 0.00021 39 3PY 0.00000 0.00000 0.00000 0.00026 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 41 5 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 42 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 43 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 44 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 52 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 53 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 54 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 62 2S 0.00031 0.00251 0.00001 0.00001 0.00000 63 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 72 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 80 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 82 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 83 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 84 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 102 2S 0.00031 0.00251 0.00001 0.00000 0.00001 103 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 111 3S 0.00009 0.00113 0.00000 0.00000 0.00000 112 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 114 3PZ 0.00008 0.00097 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21392 42 2S 0.09195 0.10133 43 3PX 0.00000 0.00000 0.00026 44 3PY 0.00000 0.00000 0.00000 0.00021 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 52 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 53 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 72 2S 0.00031 0.00251 0.00001 0.00001 0.00000 73 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 81 3S 0.00009 0.00113 0.00000 0.00000 0.00000 82 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 83 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 84 3PZ 0.00008 0.00097 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 110 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 112 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 113 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 114 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 122 2S 0.00031 0.00251 0.00000 0.00001 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 132 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05255 47 2S -0.01294 0.31572 48 2PX 0.00000 0.00000 0.39267 49 2PY 0.00000 0.00000 0.00000 0.39267 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 51 3S -0.03272 0.23338 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 55 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 56 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 57 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00191 0.03120 0.03193 0.03658 0.03193 62 2S -0.00100 0.01455 0.01674 0.01944 0.01674 63 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 64 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 65 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 66 8 H 1S -0.00191 0.03120 0.03193 0.03193 0.03658 67 2S -0.00100 0.01455 0.01674 0.01674 0.01944 68 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 69 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 70 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 71 9 H 1S -0.00191 0.03120 0.03658 0.03193 0.03193 72 2S -0.00100 0.01455 0.01944 0.01674 0.01674 73 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 74 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 75 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 0.00000 -0.00011 -0.00011 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 80 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 81 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 82 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 83 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 84 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 87 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00001 0.00000 0.00004 0.00004 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00020 0.00020 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 97 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 102 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 108 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 109 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 110 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 111 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 112 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 113 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 114 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 115 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 122 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 127 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00009 0.00020 0.00000 0.00020 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29852 52 3PX 0.00000 0.07122 53 3PY 0.00000 0.00000 0.07122 54 3PZ 0.00000 0.00000 0.00000 0.07122 55 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 56 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 57 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 62 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 63 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 64 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 65 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 66 8 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 67 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 68 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 69 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 70 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 71 9 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 72 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 73 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 74 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 75 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 76 10 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 77 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 78 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 79 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 80 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 81 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 82 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 83 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 84 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 85 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 86 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 87 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00005 0.00000 0.00005 0.00005 0.00000 91 11 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 92 2S 0.00113 0.00003 0.00097 0.00097 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S -0.00038 0.00000 0.00009 -0.00063 0.00000 97 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 98 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 101 13 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 102 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 103 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 107 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 108 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 109 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 110 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 111 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 112 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 113 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 114 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 115 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 116 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 117 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00038 -0.00063 0.00000 0.00009 0.00000 122 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 123 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 127 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 130 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 131 17 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 132 2S 0.00113 0.00097 0.00003 0.00097 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00056 57 4ZZ 0.00007 0.00056 58 4XY 0.00000 0.00000 0.00150 59 4XZ 0.00000 0.00000 0.00000 0.00150 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 61 7 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 62 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 63 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 64 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 65 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 66 8 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 67 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 68 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 69 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 70 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 71 9 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 72 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 73 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 74 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 75 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 80 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 81 3S 0.00000 0.00000 0.00000 0.00000 0.00005 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 84 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00003 0.00000 0.00001 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00001 0.00000 -0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 111 3S 0.00002 0.00000 0.00000 0.00005 0.00000 112 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ -0.00007 0.00008 0.00000 0.00005 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00002 0.00000 0.00001 -0.00002 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 -0.00003 0.00000 -0.00002 0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21392 62 2S 0.09195 0.10133 63 3PX 0.00000 0.00000 0.00026 64 3PY 0.00000 0.00000 0.00000 0.00021 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 8 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 67 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 70 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 71 9 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 72 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 73 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 74 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 80 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 82 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 83 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 84 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 85 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 102 2S 0.00031 0.00251 0.00000 0.00001 0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 111 3S 0.00009 0.00113 0.00000 0.00000 0.00000 112 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 113 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PZ 0.00008 0.00097 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.21392 67 2S 0.09195 0.10133 68 3PX 0.00000 0.00000 0.00026 69 3PY 0.00000 0.00000 0.00000 0.00026 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 71 9 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 72 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 73 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 79 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 82 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 83 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 84 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 85 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 97 2S 0.00031 0.00251 0.00000 0.00001 0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 112 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 113 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 114 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 115 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 127 2S 0.00031 0.00251 0.00001 0.00000 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.21392 72 2S 0.09195 0.10133 73 3PX 0.00000 0.00000 0.00021 74 3PY 0.00000 0.00000 0.00000 0.00026 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 81 3S 0.00009 0.00113 0.00000 0.00000 0.00000 82 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 83 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 84 3PZ 0.00008 0.00097 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 110 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 112 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 113 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 114 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 122 2S 0.00031 0.00251 0.00001 0.00000 0.00001 123 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 127 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 C 1S 2.05255 77 2S -0.01294 0.31572 78 2PX 0.00000 0.00000 0.39267 79 2PY 0.00000 0.00000 0.00000 0.39267 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 81 3S -0.03272 0.23338 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 85 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 86 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 87 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00191 0.03120 0.03658 0.03193 0.03193 92 2S -0.00100 0.01455 0.01944 0.01674 0.01674 93 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 94 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 95 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 96 12 H 1S -0.00191 0.03120 0.03193 0.03658 0.03193 97 2S -0.00100 0.01455 0.01674 0.01944 0.01674 98 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 99 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 100 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 101 13 H 1S -0.00191 0.03120 0.03193 0.03193 0.03658 102 2S -0.00100 0.01455 0.01674 0.01674 0.01944 103 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 104 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 105 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 108 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 109 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 112 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 113 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 115 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 116 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00004 0.00004 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00009 0.00020 0.00020 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 127 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 132 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.29852 82 3PX 0.00000 0.07122 83 3PY 0.00000 0.00000 0.07122 84 3PZ 0.00000 0.00000 0.00000 0.07122 85 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 86 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 87 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 92 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 93 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 94 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 95 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 96 12 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 97 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 98 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 99 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 100 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 101 13 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 102 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 103 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 104 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 105 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 106 14 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 107 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 108 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 109 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 111 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 112 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 113 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 114 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 115 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 116 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 117 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 118 4XY 0.00005 0.00005 0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 122 2S 0.00113 0.00097 0.00097 0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00038 0.00009 -0.00063 0.00000 0.00000 127 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 131 17 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 132 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 133 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00056 87 4ZZ 0.00007 0.00056 88 4XY 0.00000 0.00000 0.00150 89 4XZ 0.00000 0.00000 0.00000 0.00150 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 91 11 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 92 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 93 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 94 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 95 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 96 12 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 97 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 98 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 99 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 100 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 101 13 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 102 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 103 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 104 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 105 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 109 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00002 0.00005 0.00000 0.00000 112 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 113 3PY 0.00008 -0.00007 0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00003 0.00002 -0.00002 0.00000 0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00002 -0.00002 0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 H 1S 0.21392 92 2S 0.09195 0.10133 93 3PX 0.00000 0.00000 0.00021 94 3PY 0.00000 0.00000 0.00000 0.00026 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 96 12 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 97 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 98 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 99 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 102 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 103 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 109 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 112 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 113 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 114 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 127 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 132 2S 0.00031 0.00251 0.00001 0.00001 0.00000 133 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 12 H 1S 0.21392 97 2S 0.09195 0.10133 98 3PX 0.00000 0.00000 0.00026 99 3PY 0.00000 0.00000 0.00000 0.00021 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 101 13 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 102 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 108 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 111 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 112 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 113 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 127 2S 0.00031 0.00251 0.00001 0.00001 0.00000 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 132 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21392 102 2S 0.09195 0.10133 103 3PX 0.00000 0.00000 0.00026 104 3PY 0.00000 0.00000 0.00000 0.00026 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00009 0.00113 0.00000 0.00000 0.00000 112 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 114 3PZ 0.00002 0.00003 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05255 107 2S -0.01294 0.31572 108 2PX 0.00000 0.00000 0.39267 109 2PY 0.00000 0.00000 0.00000 0.39267 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.39267 111 3S -0.03272 0.23338 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 115 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00565 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.03193 0.03193 0.03658 122 2S -0.00100 0.01455 0.01674 0.01674 0.01944 123 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 124 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 125 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 126 16 H 1S -0.00191 0.03120 0.03658 0.03193 0.03193 127 2S -0.00100 0.01455 0.01944 0.01674 0.01674 128 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 129 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 130 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 131 17 H 1S -0.00191 0.03120 0.03193 0.03658 0.03193 132 2S -0.00100 0.01455 0.01674 0.01944 0.01674 133 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 134 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 135 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 111 112 113 114 115 111 3S 0.29852 112 3PX 0.00000 0.07122 113 3PY 0.00000 0.00000 0.07122 114 3PZ 0.00000 0.00000 0.00000 0.07122 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 122 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 123 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 124 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 125 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 126 16 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 127 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 128 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 129 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 130 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 131 17 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 132 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 133 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 134 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 135 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 122 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 123 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 125 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 126 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 127 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 128 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 129 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 130 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 132 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 133 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 135 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09195 0.10133 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 126 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 127 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 128 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09195 0.10133 128 3PX 0.00000 0.00000 0.00021 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09195 0.10133 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00021 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77960 3 2PX 0.82472 4 2PY 0.82472 5 2PZ 0.82472 6 3S 0.88661 7 3PX 0.41435 8 3PY 0.41435 9 3PZ 0.41435 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69692 19 2PY 0.69692 20 2PZ 0.69692 21 3S 0.60781 22 3PX 0.27020 23 3PY 0.27020 24 3PZ 0.27020 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28076 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28076 38 3PX 0.00345 39 3PY 0.00420 40 3PZ 0.00420 41 5 H 1S 0.52573 42 2S 0.28076 43 3PX 0.00420 44 3PY 0.00345 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69692 49 2PY 0.69692 50 2PZ 0.69692 51 3S 0.60781 52 3PX 0.27020 53 3PY 0.27020 54 3PZ 0.27020 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28076 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52573 67 2S 0.28076 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52573 72 2S 0.28076 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69692 79 2PY 0.69692 80 2PZ 0.69692 81 3S 0.60781 82 3PX 0.27020 83 3PY 0.27020 84 3PZ 0.27020 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28076 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52573 97 2S 0.28076 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52573 102 2S 0.28076 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69692 109 2PY 0.69692 110 2PZ 0.69692 111 3S 0.60781 112 3PX 0.27020 113 3PY 0.27020 114 3PZ 0.27020 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28076 123 3PX 0.00420 124 3PY 0.00420 125 3PZ 0.00345 126 16 H 1S 0.52573 127 2S 0.28076 128 3PX 0.00345 129 3PY 0.00420 130 3PZ 0.00420 131 17 H 1S 0.52573 132 2S 0.28076 133 3PX 0.00420 134 3PY 0.00345 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780609 0.240664 -0.028837 -0.028837 -0.028837 0.240664 2 C 0.240664 4.928768 0.390104 0.390104 0.390104 -0.045913 3 H -0.028837 0.390104 0.499881 -0.023033 -0.023033 0.003863 4 H -0.028837 0.390104 -0.023033 0.499881 -0.023033 -0.002991 5 H -0.028837 0.390104 -0.023033 -0.023033 0.499881 -0.002991 6 C 0.240664 -0.045913 0.003863 -0.002991 -0.002991 4.928768 7 H -0.028837 -0.002991 0.000011 0.003156 -0.000389 0.390104 8 H -0.028837 0.003863 -0.000192 0.000011 0.000011 0.390104 9 H -0.028837 -0.002991 0.000011 -0.000389 0.003156 0.390104 10 C 0.240664 -0.045913 -0.002991 -0.002991 0.003863 -0.045913 11 H -0.028837 -0.002991 0.003156 -0.000389 0.000011 0.003863 12 H -0.028837 0.003863 0.000011 0.000011 -0.000192 -0.002991 13 H -0.028837 -0.002991 -0.000389 0.003156 0.000011 -0.002991 14 C 0.240664 -0.045913 -0.002991 0.003863 -0.002991 -0.045913 15 H -0.028837 -0.002991 -0.000389 0.000011 0.003156 -0.002991 16 H -0.028837 0.003863 0.000011 -0.000192 0.000011 -0.002991 17 H -0.028837 -0.002991 0.003156 0.000011 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028837 -0.028837 -0.028837 0.240664 -0.028837 -0.028837 2 C -0.002991 0.003863 -0.002991 -0.045913 -0.002991 0.003863 3 H 0.000011 -0.000192 0.000011 -0.002991 0.003156 0.000011 4 H 0.003156 0.000011 -0.000389 -0.002991 -0.000389 0.000011 5 H -0.000389 0.000011 0.003156 0.003863 0.000011 -0.000192 6 C 0.390104 0.390104 0.390104 -0.045913 0.003863 -0.002991 7 H 0.499881 -0.023033 -0.023033 -0.002991 0.000011 -0.000389 8 H -0.023033 0.499881 -0.023033 -0.002991 0.000011 0.003156 9 H -0.023033 -0.023033 0.499881 0.003863 -0.000192 0.000011 10 C -0.002991 -0.002991 0.003863 4.928768 0.390104 0.390104 11 H 0.000011 0.000011 -0.000192 0.390104 0.499881 -0.023033 12 H -0.000389 0.003156 0.000011 0.390104 -0.023033 0.499881 13 H 0.003156 -0.000389 0.000011 0.390104 -0.023033 -0.023033 14 C 0.003863 -0.002991 -0.002991 -0.045913 -0.002991 -0.002991 15 H 0.000011 -0.000389 0.003156 0.003863 0.000011 0.000011 16 H 0.000011 0.003156 -0.000389 -0.002991 -0.000389 0.003156 17 H -0.000192 0.000011 0.000011 -0.002991 0.003156 -0.000389 13 14 15 16 17 1 N -0.028837 0.240664 -0.028837 -0.028837 -0.028837 2 C -0.002991 -0.045913 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 -0.000389 0.000011 0.003156 4 H 0.003156 0.003863 0.000011 -0.000192 0.000011 5 H 0.000011 -0.002991 0.003156 0.000011 -0.000389 6 C -0.002991 -0.045913 -0.002991 -0.002991 0.003863 7 H 0.003156 0.003863 0.000011 0.000011 -0.000192 8 H -0.000389 -0.002991 -0.000389 0.003156 0.000011 9 H 0.000011 -0.002991 0.003156 -0.000389 0.000011 10 C 0.390104 -0.045913 0.003863 -0.002991 -0.002991 11 H -0.023033 -0.002991 0.000011 -0.000389 0.003156 12 H -0.023033 -0.002991 0.000011 0.003156 -0.000389 13 H 0.499881 0.003863 -0.000192 0.000011 0.000011 14 C 0.003863 4.928768 0.390104 0.390104 0.390104 15 H -0.000192 0.390104 0.499881 -0.023033 -0.023033 16 H 0.000011 0.390104 -0.023033 0.499881 -0.023033 17 H 0.000011 0.390104 -0.023033 -0.023033 0.499881 Mulliken charges: 1 1 N -0.397225 2 C -0.195652 3 H 0.181653 4 H 0.181653 5 H 0.181653 6 C -0.195652 7 H 0.181653 8 H 0.181653 9 H 0.181653 10 C -0.195652 11 H 0.181653 12 H 0.181653 13 H 0.181653 14 C -0.195652 15 H 0.181653 16 H 0.181653 17 H 0.181653 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397225 2 C 0.349306 6 C 0.349306 10 C 0.349306 14 C 0.349306 APT charges: 1 1 N -0.361705 2 C 0.190575 3 H 0.049950 4 H 0.049950 5 H 0.049950 6 C 0.190575 7 H 0.049950 8 H 0.049950 9 H 0.049950 10 C 0.190575 11 H 0.049950 12 H 0.049950 13 H 0.049950 14 C 0.190575 15 H 0.049950 16 H 0.049950 17 H 0.049950 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.361705 2 C 0.340426 6 C 0.340426 10 C 0.340426 14 C 0.340426 Electronic spatial extent (au): = 447.1092 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= -25.8381 YY= -25.8381 ZZ= -25.8381 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= 0.9847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0903 YYYY= -181.0903 ZZZZ= -181.0903 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9813 XXZZ= -53.9813 YYZZ= -53.9813 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130917103330D+02 E-N=-9.116426706573D+02 KE= 2.120106025386D+02 Symmetry A KE= 8.621716587534D+01 Symmetry B1 KE= 4.193114555441D+01 Symmetry B2 KE= 4.193114555441D+01 Symmetry B3 KE= 4.193114555441D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648813 21.960529 2 (T2)--O -10.414380 15.884886 3 (T2)--O -10.414380 15.884886 4 (T2)--O -10.414380 15.884886 5 (A1)--O -10.414362 15.880955 6 (A1)--O -1.196502 1.779493 7 (T2)--O -0.925555 1.425099 8 (T2)--O -0.925555 1.425099 9 (T2)--O -0.925555 1.425099 10 (A1)--O -0.807442 1.477349 11 (T2)--O -0.698972 1.209823 12 (T2)--O -0.698972 1.209823 13 (T2)--O -0.698972 1.209823 14 (E)--O -0.622454 1.005129 15 (E)--O -0.622454 1.005129 16 (T1)--O -0.580316 1.123459 17 (T1)--O -0.580316 1.123459 18 (T1)--O -0.580316 1.123459 19 (T2)--O -0.579340 1.322307 20 (T2)--O -0.579340 1.322307 21 (T2)--O -0.579340 1.322307 22 (A1)--V -0.133054 1.097418 23 (A1)--V -0.068618 1.894141 24 (T2)--V -0.066639 1.236740 25 (T2)--V -0.066639 1.236740 26 (T2)--V -0.066639 1.236740 27 (T2)--V -0.026325 1.422604 28 (T2)--V -0.026325 1.422604 29 (T2)--V -0.026325 1.422604 30 (E)--V -0.011671 0.925573 31 (E)--V -0.011671 0.925573 32 (T2)--V -0.004271 1.251335 33 (T2)--V -0.004271 1.251335 34 (T2)--V -0.004271 1.251335 35 (T1)--V 0.038844 1.082535 36 (T1)--V 0.038844 1.082535 37 (T1)--V 0.038844 1.082535 38 (T2)--V 0.291621 1.860832 39 (T2)--V 0.291621 1.860832 40 (T2)--V 0.291621 1.860832 41 (E)--V 0.296780 1.612395 42 (E)--V 0.296780 1.612395 43 (A1)--V 0.371301 2.562616 44 (T2)--V 0.448408 1.799521 45 (T2)--V 0.448408 1.799521 46 (T2)--V 0.448408 1.799521 47 (T2)--V 0.548186 2.690485 48 (T2)--V 0.548186 2.690485 49 (T2)--V 0.548186 2.690485 50 (T1)--V 0.624791 2.185171 51 (T1)--V 0.624791 2.185171 52 (T1)--V 0.624791 2.185171 53 (T1)--V 0.678514 2.038316 54 (T1)--V 0.678514 2.038316 55 (T1)--V 0.678514 2.038316 56 (A1)--V 0.679565 2.465213 57 (A1)--V 0.729936 2.008303 58 (T2)--V 0.731115 2.542610 59 (T2)--V 0.731115 2.542610 60 (T2)--V 0.731115 2.542610 61 (E)--V 0.738178 2.409469 62 (E)--V 0.738178 2.409469 63 (T2)--V 0.779085 2.514831 64 (T2)--V 0.779085 2.514831 65 (T2)--V 0.779085 2.514831 66 (E)--V 1.035892 2.366903 67 (E)--V 1.035892 2.366903 68 (T2)--V 1.274965 2.475865 69 (T2)--V 1.274965 2.475865 70 (T2)--V 1.274965 2.475865 71 (T1)--V 1.302893 2.559954 72 (T1)--V 1.302893 2.559954 73 (T1)--V 1.302893 2.559954 74 (A1)--V 1.588154 3.270482 75 (T2)--V 1.618842 3.118202 76 (T2)--V 1.618842 3.118202 77 (T2)--V 1.618842 3.118202 78 (E)--V 1.638985 2.948461 79 (E)--V 1.638985 2.948461 80 (T2)--V 1.692727 3.372685 81 (T2)--V 1.692727 3.372685 82 (T2)--V 1.692727 3.372685 83 (T1)--V 1.822209 2.892575 84 (T1)--V 1.822209 2.892575 85 (T1)--V 1.822209 2.892575 86 (A2)--V 1.836574 2.834204 87 (T2)--V 1.868439 3.234744 88 (T2)--V 1.868439 3.234744 89 (T2)--V 1.868439 3.234744 90 (A1)--V 1.905991 3.698867 91 (T1)--V 1.913090 3.202261 92 (T1)--V 1.913090 3.202261 93 (T1)--V 1.913090 3.202261 94 (E)--V 1.923557 3.138704 95 (E)--V 1.923557 3.138704 96 (T2)--V 2.104897 3.465475 97 (T2)--V 2.104897 3.465475 98 (T2)--V 2.104897 3.465475 99 (T1)--V 2.218140 3.347230 100 (T1)--V 2.218140 3.347230 101 (T1)--V 2.218140 3.347230 102 (E)--V 2.407105 3.679461 103 (E)--V 2.407105 3.679461 104 (T2)--V 2.441365 3.627718 105 (T2)--V 2.441365 3.627718 106 (T2)--V 2.441365 3.627718 107 (A1)--V 2.472310 3.568603 108 (T2)--V 2.478300 3.769063 109 (T2)--V 2.478300 3.769063 110 (T2)--V 2.478300 3.769063 111 (T1)--V 2.663903 3.788240 112 (T1)--V 2.663903 3.788240 113 (T1)--V 2.663903 3.788240 114 (E)--V 2.712535 4.020558 115 (E)--V 2.712535 4.020558 116 (T2)--V 2.752637 4.201856 117 (T2)--V 2.752637 4.201856 118 (T2)--V 2.752637 4.201856 119 (A1)--V 2.959569 4.909117 120 (T2)--V 3.037359 4.950945 121 (T2)--V 3.037359 4.950945 122 (T2)--V 3.037359 4.950945 123 (T1)--V 3.205072 5.056118 124 (T1)--V 3.205072 5.056118 125 (T1)--V 3.205072 5.056118 126 (T2)--V 3.233083 5.098620 127 (T2)--V 3.233083 5.098620 128 (T2)--V 3.233083 5.098620 129 (E)--V 3.324376 5.146712 130 (E)--V 3.324376 5.146712 131 (A1)--V 3.963222 10.541627 132 (A1)--V 4.311316 10.095342 133 (T2)--V 4.331709 10.115441 134 (T2)--V 4.331709 10.115441 135 (T2)--V 4.331709 10.115441 Total kinetic energy from orbitals= 2.120106025386D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.546 0.000 63.546 0.000 0.000 63.546 ******************************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]+ optimisation 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 N 1 S Cor( 1S) 1.99950 -14.47972 2 N 1 S Val( 2S) 1.25371 -0.81910 3 N 1 S Ryd( 3S) 0.00062 1.57258 4 N 1 S Ryd( 4S) 0.00000 3.84439 5 N 1 px Val( 2p) 1.34535 -0.49713 6 N 1 px Ryd( 3p) 0.00024 0.77510 7 N 1 py Val( 2p) 1.34535 -0.49713 8 N 1 py Ryd( 3p) 0.00024 0.77510 9 N 1 pz Val( 2p) 1.34535 -0.49713 10 N 1 pz Ryd( 3p) 0.00024 0.77510 11 N 1 dxy Ryd( 3d) 0.00106 2.14138 12 N 1 dxz Ryd( 3d) 0.00106 2.14138 13 N 1 dyz Ryd( 3d) 0.00106 2.14138 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71280 15 N 1 dz2 Ryd( 3d) 0.00070 1.71280 16 C 2 S Cor( 1S) 1.99947 -10.29170 17 C 2 S Val( 2S) 1.11520 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10829 19 C 2 S Ryd( 4S) 0.00001 4.13171 20 C 2 px Val( 2p) 1.11812 -0.28839 21 C 2 px Ryd( 3p) 0.00313 0.48241 22 C 2 py Val( 2p) 1.11812 -0.28839 23 C 2 py Ryd( 3p) 0.00313 0.48241 24 C 2 pz Val( 2p) 1.11812 -0.28839 25 C 2 pz Ryd( 3p) 0.00313 0.48241 26 C 2 dxy Ryd( 3d) 0.00114 2.26496 27 C 2 dxz Ryd( 3d) 0.00114 2.26496 28 C 2 dyz Ryd( 3d) 0.00114 2.26496 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85418 30 C 2 dz2 Ryd( 3d) 0.00017 1.85418 31 H 3 S Val( 1S) 0.72990 -0.09198 32 H 3 S Ryd( 2S) 0.00050 0.47460 33 H 3 px Ryd( 2p) 0.00019 2.37449 34 H 3 py Ryd( 2p) 0.00019 2.37449 35 H 3 pz Ryd( 2p) 0.00012 2.35326 36 H 4 S Val( 1S) 0.72990 -0.09198 37 H 4 S Ryd( 2S) 0.00050 0.47460 38 H 4 px Ryd( 2p) 0.00012 2.35326 39 H 4 py Ryd( 2p) 0.00019 2.37449 40 H 4 pz Ryd( 2p) 0.00019 2.37449 41 H 5 S Val( 1S) 0.72990 -0.09198 42 H 5 S Ryd( 2S) 0.00050 0.47460 43 H 5 px Ryd( 2p) 0.00019 2.37449 44 H 5 py Ryd( 2p) 0.00012 2.35326 45 H 5 pz Ryd( 2p) 0.00019 2.37449 46 C 6 S Cor( 1S) 1.99947 -10.29170 47 C 6 S Val( 2S) 1.11520 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10829 49 C 6 S Ryd( 4S) 0.00001 4.13171 50 C 6 px Val( 2p) 1.11812 -0.28839 51 C 6 px Ryd( 3p) 0.00313 0.48241 52 C 6 py Val( 2p) 1.11812 -0.28839 53 C 6 py Ryd( 3p) 0.00313 0.48241 54 C 6 pz Val( 2p) 1.11812 -0.28839 55 C 6 pz Ryd( 3p) 0.00313 0.48241 56 C 6 dxy Ryd( 3d) 0.00114 2.26496 57 C 6 dxz Ryd( 3d) 0.00114 2.26496 58 C 6 dyz Ryd( 3d) 0.00114 2.26496 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85418 60 C 6 dz2 Ryd( 3d) 0.00017 1.85418 61 H 7 S Val( 1S) 0.72990 -0.09198 62 H 7 S Ryd( 2S) 0.00050 0.47460 63 H 7 px Ryd( 2p) 0.00019 2.37449 64 H 7 py Ryd( 2p) 0.00012 2.35326 65 H 7 pz Ryd( 2p) 0.00019 2.37449 66 H 8 S Val( 1S) 0.72990 -0.09198 67 H 8 S Ryd( 2S) 0.00050 0.47460 68 H 8 px Ryd( 2p) 0.00019 2.37449 69 H 8 py Ryd( 2p) 0.00019 2.37449 70 H 8 pz Ryd( 2p) 0.00012 2.35326 71 H 9 S Val( 1S) 0.72990 -0.09198 72 H 9 S Ryd( 2S) 0.00050 0.47460 73 H 9 px Ryd( 2p) 0.00012 2.35326 74 H 9 py Ryd( 2p) 0.00019 2.37449 75 H 9 pz Ryd( 2p) 0.00019 2.37449 76 C 10 S Cor( 1S) 1.99947 -10.29170 77 C 10 S Val( 2S) 1.11520 -0.47643 78 C 10 S Ryd( 3S) 0.00132 1.10829 79 C 10 S Ryd( 4S) 0.00001 4.13171 80 C 10 px Val( 2p) 1.11812 -0.28839 81 C 10 px Ryd( 3p) 0.00313 0.48241 82 C 10 py Val( 2p) 1.11812 -0.28839 83 C 10 py Ryd( 3p) 0.00313 0.48241 84 C 10 pz Val( 2p) 1.11812 -0.28839 85 C 10 pz Ryd( 3p) 0.00313 0.48241 86 C 10 dxy Ryd( 3d) 0.00114 2.26496 87 C 10 dxz Ryd( 3d) 0.00114 2.26496 88 C 10 dyz Ryd( 3d) 0.00114 2.26496 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85418 90 C 10 dz2 Ryd( 3d) 0.00017 1.85418 91 H 11 S Val( 1S) 0.72990 -0.09198 92 H 11 S Ryd( 2S) 0.00050 0.47460 93 H 11 px Ryd( 2p) 0.00012 2.35326 94 H 11 py Ryd( 2p) 0.00019 2.37449 95 H 11 pz Ryd( 2p) 0.00019 2.37449 96 H 12 S Val( 1S) 0.72990 -0.09198 97 H 12 S Ryd( 2S) 0.00050 0.47460 98 H 12 px Ryd( 2p) 0.00019 2.37449 99 H 12 py Ryd( 2p) 0.00012 2.35326 100 H 12 pz Ryd( 2p) 0.00019 2.37449 101 H 13 S Val( 1S) 0.72990 -0.09198 102 H 13 S Ryd( 2S) 0.00050 0.47460 103 H 13 px Ryd( 2p) 0.00019 2.37449 104 H 13 py Ryd( 2p) 0.00019 2.37449 105 H 13 pz Ryd( 2p) 0.00012 2.35326 106 C 14 S Cor( 1S) 1.99947 -10.29170 107 C 14 S Val( 2S) 1.11520 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10829 109 C 14 S Ryd( 4S) 0.00001 4.13171 110 C 14 px Val( 2p) 1.11812 -0.28839 111 C 14 px Ryd( 3p) 0.00313 0.48241 112 C 14 py Val( 2p) 1.11812 -0.28839 113 C 14 py Ryd( 3p) 0.00313 0.48241 114 C 14 pz Val( 2p) 1.11812 -0.28839 115 C 14 pz Ryd( 3p) 0.00313 0.48241 116 C 14 dxy Ryd( 3d) 0.00114 2.26496 117 C 14 dxz Ryd( 3d) 0.00114 2.26496 118 C 14 dyz Ryd( 3d) 0.00114 2.26496 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85418 120 C 14 dz2 Ryd( 3d) 0.00017 1.85418 121 H 15 S Val( 1S) 0.72990 -0.09198 122 H 15 S Ryd( 2S) 0.00050 0.47460 123 H 15 px Ryd( 2p) 0.00019 2.37449 124 H 15 py Ryd( 2p) 0.00019 2.37449 125 H 15 pz Ryd( 2p) 0.00012 2.35326 126 H 16 S Val( 1S) 0.72990 -0.09198 127 H 16 S Ryd( 2S) 0.00050 0.47460 128 H 16 px Ryd( 2p) 0.00012 2.35326 129 H 16 py Ryd( 2p) 0.00019 2.37449 130 H 16 pz Ryd( 2p) 0.00019 2.37449 131 H 17 S Val( 1S) 0.72990 -0.09198 132 H 17 S Ryd( 2S) 0.00050 0.47460 133 H 17 px Ryd( 2p) 0.00019 2.37449 134 H 17 py Ryd( 2p) 0.00012 2.35326 135 H 17 pz Ryd( 2p) 0.00019 2.37449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29517 1.99950 5.28976 0.00591 7.29517 C 2 -0.48351 1.99947 4.46954 0.01450 6.48351 H 3 0.26910 0.00000 0.72990 0.00100 0.73090 H 4 0.26910 0.00000 0.72990 0.00100 0.73090 H 5 0.26910 0.00000 0.72990 0.00100 0.73090 C 6 -0.48351 1.99947 4.46954 0.01450 6.48351 H 7 0.26910 0.00000 0.72990 0.00100 0.73090 H 8 0.26910 0.00000 0.72990 0.00100 0.73090 H 9 0.26910 0.00000 0.72990 0.00100 0.73090 C 10 -0.48351 1.99947 4.46954 0.01450 6.48351 H 11 0.26910 0.00000 0.72990 0.00100 0.73090 H 12 0.26910 0.00000 0.72990 0.00100 0.73090 H 13 0.26910 0.00000 0.72990 0.00100 0.73090 C 14 -0.48351 1.99947 4.46954 0.01450 6.48351 H 15 0.26910 0.00000 0.72990 0.00100 0.73090 H 16 0.26910 0.00000 0.72990 0.00100 0.73090 H 17 0.26910 0.00000 0.72990 0.00100 0.73090 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82958 0.17042 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83223 ( 99.476% of 32) ================== ============================ Total Lewis 41.82958 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17042 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 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 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 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 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 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 6 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 10 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. (1.99946) CR ( 1) C 14 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 22. (0.00070) RY*( 1) N 1 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 23. (0.00070) RY*( 2) N 1 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 24. (0.00062) RY*( 3) N 1 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 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2370 0.9713 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2370 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2369 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2369 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2369 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 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 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0978 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0201 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 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 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0978 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0201 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 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 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0978 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0201 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 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 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0978 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.17%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.42( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.38%)d50.67( 93.77%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.53( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0201 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 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 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90695 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90695 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90695 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90695 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 121(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71280 23. RY*( 2) N 1 0.00070 1.71280 24. RY*( 3) N 1 0.00062 1.57228 25. RY*( 4) N 1 0.00058 2.12516 26. RY*( 5) N 1 0.00058 2.12516 27. RY*( 6) N 1 0.00058 2.12516 28. RY*( 7) N 1 0.00022 0.78906 29. RY*( 8) N 1 0.00022 0.78906 30. RY*( 9) N 1 0.00022 0.78906 31. RY*( 10) N 1 0.00000 3.84439 32. RY*( 1) C 2 0.00304 0.69109 33. RY*( 2) C 2 0.00304 0.69109 34. RY*( 3) C 2 0.00145 0.91434 35. RY*( 4) C 2 0.00027 0.83221 36. RY*( 5) C 2 0.00001 2.16111 37. RY*( 6) C 2 0.00001 2.16101 38. RY*( 7) C 2 0.00001 2.15973 39. RY*( 8) C 2 0.00001 1.83147 40. RY*( 9) C 2 0.00001 1.83145 41. RY*( 10) C 2 0.00000 3.88504 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00006 2.17023 44. RY*( 3) H 3 0.00005 2.15974 45. RY*( 4) H 3 0.00000 2.77195 46. RY*( 1) H 4 0.00050 0.46989 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15974 49. RY*( 4) H 4 0.00000 2.77195 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00006 2.17023 52. RY*( 3) H 5 0.00005 2.15974 53. RY*( 4) H 5 0.00000 2.77195 54. RY*( 1) C 6 0.00304 0.69109 55. RY*( 2) C 6 0.00304 0.69109 56. RY*( 3) C 6 0.00145 0.91434 57. RY*( 4) C 6 0.00027 0.83221 58. RY*( 5) C 6 0.00001 2.16111 59. RY*( 6) C 6 0.00001 2.16101 60. RY*( 7) C 6 0.00001 2.15973 61. RY*( 8) C 6 0.00001 1.83147 62. RY*( 9) C 6 0.00001 1.83145 63. RY*( 10) C 6 0.00000 3.88504 64. RY*( 1) H 7 0.00050 0.46989 65. RY*( 2) H 7 0.00006 2.17023 66. RY*( 3) H 7 0.00005 2.15974 67. RY*( 4) H 7 0.00000 2.77195 68. RY*( 1) H 8 0.00050 0.46989 69. RY*( 2) H 8 0.00006 2.17023 70. RY*( 3) H 8 0.00005 2.15974 71. RY*( 4) H 8 0.00000 2.77195 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00006 2.17023 74. RY*( 3) H 9 0.00005 2.15974 75. RY*( 4) H 9 0.00000 2.77195 76. RY*( 1) C 10 0.00304 0.69109 77. RY*( 2) C 10 0.00304 0.69109 78. RY*( 3) C 10 0.00145 0.91434 79. RY*( 4) C 10 0.00027 0.83221 80. RY*( 5) C 10 0.00001 2.16111 81. RY*( 6) C 10 0.00001 2.16101 82. RY*( 7) C 10 0.00001 2.15973 83. RY*( 8) C 10 0.00001 1.83147 84. RY*( 9) C 10 0.00001 1.83145 85. RY*( 10) C 10 0.00000 3.88504 86. RY*( 1) H 11 0.00050 0.46989 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15974 89. RY*( 4) H 11 0.00000 2.77195 90. RY*( 1) H 12 0.00050 0.46989 91. RY*( 2) H 12 0.00006 2.17023 92. RY*( 3) H 12 0.00005 2.15974 93. RY*( 4) H 12 0.00000 2.77195 94. RY*( 1) H 13 0.00050 0.46989 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15974 97. RY*( 4) H 13 0.00000 2.77195 98. RY*( 1) C 14 0.00304 0.69109 99. RY*( 2) C 14 0.00304 0.69109 100. RY*( 3) C 14 0.00145 0.91434 101. RY*( 4) C 14 0.00027 0.83221 102. RY*( 5) C 14 0.00001 2.16111 103. RY*( 6) C 14 0.00001 2.16101 104. RY*( 7) C 14 0.00001 2.15973 105. RY*( 8) C 14 0.00001 1.83147 106. RY*( 9) C 14 0.00001 1.83145 107. RY*( 10) C 14 0.00000 3.88504 108. RY*( 1) H 15 0.00050 0.46989 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15974 111. RY*( 4) H 15 0.00000 2.77195 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00006 2.17023 114. RY*( 3) H 16 0.00005 2.15974 115. RY*( 4) H 16 0.00000 2.77195 116. RY*( 1) H 17 0.00050 0.46989 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15974 119. RY*( 4) H 17 0.00000 2.77195 120. BD*( 1) N 1 - C 2 0.01804 0.06159 121. BD*( 1) N 1 - C 6 0.01804 0.06159 122. BD*( 1) N 1 - C 10 0.01804 0.06159 123. BD*( 1) N 1 - C 14 0.01804 0.06159 124. BD*( 1) C 2 - H 3 0.00459 0.27768 125. BD*( 1) C 2 - H 4 0.00459 0.27768 126. BD*( 1) C 2 - H 5 0.00459 0.27768 127. BD*( 1) C 6 - H 7 0.00459 0.27768 128. BD*( 1) C 6 - H 8 0.00459 0.27768 129. BD*( 1) C 6 - H 9 0.00459 0.27768 130. BD*( 1) C 10 - H 11 0.00459 0.27768 131. BD*( 1) C 10 - H 12 0.00459 0.27768 132. BD*( 1) C 10 - H 13 0.00459 0.27768 133. BD*( 1) C 14 - H 15 0.00459 0.27768 134. BD*( 1) C 14 - H 16 0.00459 0.27768 135. BD*( 1) C 14 - H 17 0.00459 0.27768 ------------------------------- Total Lewis 41.82958 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0002 0.0010 0.0012 35.2347 35.2348 35.2348 Low frequencies --- 218.5716 317.3185 317.3185 Diagonal vibrational polarizability: 1.3862539 1.3862539 1.3862539 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 -- 218.5716 317.2338 317.2338 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0284 0.0613 0.0613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.02 -0.02 3 1 -0.20 0.20 0.00 0.22 -0.21 -0.03 -0.21 0.21 -0.03 4 1 0.00 -0.20 0.20 0.03 0.21 -0.22 0.00 -0.18 0.18 5 1 0.20 0.00 -0.20 -0.18 0.00 0.18 0.21 0.03 -0.21 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.02 0.02 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 0.03 0.21 8 1 0.20 -0.20 0.00 0.22 -0.21 0.03 -0.21 0.21 0.03 9 1 0.00 0.20 0.20 0.03 0.21 0.22 0.00 -0.18 -0.18 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.02 11 1 0.00 -0.20 -0.20 -0.03 0.21 0.21 0.00 0.18 0.18 12 1 -0.20 0.00 0.20 0.18 0.00 -0.18 0.21 -0.03 -0.22 13 1 0.20 0.20 0.00 -0.21 -0.21 0.03 -0.21 -0.22 -0.03 14 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.02 15 1 -0.20 -0.20 0.00 -0.21 -0.21 -0.03 -0.21 -0.22 0.03 16 1 0.00 0.20 -0.20 -0.03 0.21 -0.21 0.00 0.18 -0.18 17 1 0.20 0.00 0.20 0.18 0.00 0.18 0.21 -0.03 0.22 4 5 6 T1 E E Frequencies -- 317.2338 363.5407 363.5407 Red. masses -- 1.0333 2.3583 2.3583 Frc consts -- 0.0613 0.1836 0.1836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.13 -0.01 -0.08 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 -0.01 0.00 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.25 0.09 -0.10 -0.16 -0.15 0.14 5 1 -0.22 0.03 0.21 -0.07 0.26 0.08 -0.15 -0.14 0.15 6 6 0.02 -0.02 0.00 0.12 -0.13 -0.01 0.08 0.07 0.14 7 1 0.21 -0.03 0.21 0.07 -0.26 0.08 0.15 0.14 0.15 8 1 -0.18 0.18 0.00 0.17 -0.17 -0.01 0.00 -0.01 0.30 9 1 0.03 -0.21 -0.21 0.25 -0.09 -0.10 0.16 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.13 0.01 0.08 -0.07 -0.14 11 1 -0.03 -0.22 -0.21 0.25 0.09 0.10 0.16 -0.15 -0.14 12 1 -0.22 -0.03 0.21 0.07 0.26 -0.08 0.15 -0.14 -0.15 13 1 0.18 0.18 0.00 0.17 0.17 0.01 0.00 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.13 0.01 -0.08 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.17 -0.17 0.01 0.00 -0.01 -0.30 16 1 0.03 0.22 -0.21 -0.25 -0.09 0.10 -0.16 0.15 -0.14 17 1 0.22 0.03 0.21 -0.07 -0.26 -0.08 -0.15 0.14 -0.15 7 8 9 T2 T2 T2 Frequencies -- 457.8426 457.8426 457.8426 Red. masses -- 2.3740 2.3740 2.3740 Frc consts -- 0.2932 0.2932 0.2932 IR Inten -- 0.2632 0.2632 0.2632 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.15 -0.01 0.15 -0.02 -0.01 0.01 0.01 0.15 2 6 0.10 -0.02 0.12 -0.04 0.11 0.10 0.12 0.11 0.00 3 1 0.21 -0.01 0.24 -0.05 0.21 0.18 0.03 0.02 -0.19 4 1 0.15 -0.05 0.21 -0.25 0.00 -0.02 0.21 0.21 -0.01 5 1 -0.02 -0.22 0.03 -0.04 0.22 0.21 0.21 0.19 -0.02 6 6 0.12 0.00 -0.12 -0.03 0.12 -0.10 -0.10 -0.11 -0.04 7 1 0.02 -0.18 -0.03 -0.02 0.23 -0.21 -0.21 -0.21 -0.04 8 1 0.21 0.00 -0.20 -0.05 0.21 -0.17 0.01 0.00 -0.25 9 1 0.19 -0.01 -0.21 -0.23 0.02 0.02 -0.19 -0.21 -0.05 10 6 -0.12 -0.02 -0.09 -0.01 -0.10 0.12 0.10 -0.12 -0.02 11 1 -0.24 -0.01 -0.21 -0.21 0.00 0.03 0.17 -0.21 -0.05 12 1 -0.03 -0.22 0.02 -0.04 -0.16 0.21 0.21 -0.23 -0.02 13 1 -0.21 -0.05 -0.15 0.00 -0.21 0.23 -0.01 -0.02 -0.23 14 6 -0.10 -0.04 0.10 0.00 -0.11 -0.12 -0.12 0.10 -0.02 15 1 -0.21 -0.05 0.20 0.00 -0.21 -0.21 -0.03 -0.01 -0.21 16 1 -0.20 -0.05 0.21 -0.19 -0.01 -0.03 -0.23 0.21 -0.01 17 1 0.01 -0.26 -0.01 -0.02 -0.18 -0.21 -0.21 0.17 -0.04 10 11 12 A1 T2 T2 Frequencies -- 736.0289 943.4210 943.4210 Red. masses -- 4.0377 2.6875 2.6875 Frc consts -- 1.2888 1.4093 1.4093 IR Inten -- 0.0000 21.4219 21.4219 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.05 0.08 0.22 0.02 0.22 -0.08 2 6 -0.15 -0.15 -0.15 -0.13 -0.13 -0.09 -0.06 -0.01 -0.09 3 1 -0.15 -0.15 -0.13 -0.19 -0.20 -0.21 0.16 0.06 0.19 4 1 -0.13 -0.15 -0.15 0.04 0.02 -0.05 0.03 -0.08 0.08 5 1 -0.15 -0.13 -0.15 0.00 0.00 -0.09 -0.25 -0.29 -0.19 6 6 0.15 0.15 -0.15 0.05 0.06 0.02 -0.13 -0.08 0.12 7 1 0.15 0.13 -0.15 -0.16 -0.15 0.03 -0.18 -0.22 0.22 8 1 0.15 0.15 -0.13 0.23 0.22 -0.30 0.00 -0.11 0.01 9 1 0.13 0.15 -0.15 -0.11 -0.14 -0.01 0.09 -0.02 -0.05 10 6 0.15 -0.15 0.15 -0.07 0.10 -0.03 0.13 -0.07 0.10 11 1 0.13 -0.15 0.15 -0.01 -0.04 -0.11 -0.13 0.02 -0.09 12 1 0.15 -0.13 0.15 0.15 -0.19 0.07 0.18 -0.24 0.23 13 1 0.15 -0.15 0.13 -0.24 0.18 -0.27 0.00 -0.12 0.03 14 6 -0.15 0.15 0.15 0.12 -0.08 -0.05 0.05 0.01 -0.07 15 1 -0.15 0.15 0.13 0.17 -0.24 -0.25 -0.17 0.04 0.17 16 1 -0.13 0.15 0.15 -0.17 0.12 0.05 -0.07 -0.05 0.11 17 1 -0.15 0.13 0.15 -0.01 -0.03 -0.13 0.24 -0.30 -0.21 13 14 15 T2 T1 T1 Frequencies -- 943.4210 1080.5674 1080.5674 Red. masses -- 2.6875 1.1939 1.1939 Frc consts -- 1.4093 0.8214 0.8214 IR Inten -- 21.4219 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 -0.08 0.00 -0.05 0.04 0.05 0.00 -0.05 3 1 0.00 0.13 0.12 -0.21 -0.10 -0.22 0.12 0.22 0.23 4 1 -0.30 -0.23 -0.23 -0.01 0.10 -0.11 -0.23 -0.22 -0.11 5 1 -0.01 0.11 0.13 0.21 0.23 0.11 -0.12 -0.01 0.11 6 6 -0.04 -0.11 0.09 0.00 -0.05 -0.04 0.05 0.00 0.05 7 1 0.02 0.14 -0.11 0.21 0.23 -0.11 -0.12 -0.01 -0.10 8 1 -0.09 0.05 -0.02 -0.21 -0.10 0.22 0.12 0.22 -0.23 9 1 -0.27 -0.20 0.24 -0.01 0.10 0.11 -0.23 -0.22 0.11 10 6 -0.04 0.09 -0.11 0.00 0.05 0.05 -0.05 0.00 0.04 11 1 -0.28 0.24 -0.20 0.01 -0.12 -0.10 0.23 -0.21 0.11 12 1 -0.08 -0.03 0.06 0.22 -0.23 0.11 0.10 0.01 -0.11 13 1 0.02 -0.12 0.15 -0.22 0.12 -0.23 -0.10 0.21 -0.22 14 6 -0.07 0.12 0.12 0.00 0.05 -0.05 -0.05 0.00 -0.04 15 1 -0.06 -0.04 -0.04 -0.22 0.12 0.23 -0.10 0.21 0.22 16 1 -0.24 0.21 0.21 0.01 -0.12 0.11 0.23 -0.21 -0.11 17 1 -0.05 -0.06 -0.05 0.22 -0.23 -0.11 0.10 0.01 0.11 16 17 18 T1 E E Frequencies -- 1080.5674 1187.9716 1187.9716 Red. masses -- 1.1939 1.3017 1.3017 Frc consts -- 0.8214 1.0824 1.0824 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.04 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.19 -0.20 -0.25 0.12 -0.10 0.01 4 1 -0.23 -0.11 -0.22 0.13 0.20 0.01 0.21 0.10 0.22 5 1 0.11 0.23 0.22 0.19 0.11 -0.01 -0.12 -0.22 -0.22 6 6 -0.05 0.05 0.00 0.04 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.11 -0.01 0.12 0.22 -0.22 8 1 0.11 -0.11 0.00 0.19 0.20 -0.25 -0.12 0.10 0.01 9 1 0.23 0.11 -0.22 -0.13 -0.20 0.01 -0.21 -0.10 0.22 10 6 0.05 0.05 0.00 0.04 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.13 0.20 -0.01 -0.21 0.10 -0.22 12 1 0.11 -0.23 0.22 -0.19 0.11 0.01 0.12 -0.22 0.22 13 1 -0.11 -0.11 0.00 0.19 -0.20 0.25 -0.12 -0.10 -0.01 14 6 -0.05 -0.05 0.00 -0.04 0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 -0.19 0.20 0.25 0.12 0.10 -0.01 16 1 0.23 -0.11 -0.22 0.13 -0.20 -0.01 0.21 -0.10 -0.22 17 1 -0.11 0.23 0.22 0.19 -0.11 0.01 -0.12 0.22 0.22 19 20 21 T2 T2 T2 Frequencies -- 1305.8608 1305.8608 1305.8608 Red. masses -- 2.0702 2.0702 2.0702 Frc consts -- 2.0800 2.0800 2.0800 IR Inten -- 1.0727 1.0727 1.0727 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.14 0.17 0.14 -0.14 -0.10 0.17 0.10 0.10 2 6 0.01 0.07 -0.08 -0.07 0.06 0.04 -0.06 -0.03 -0.03 3 1 0.27 0.11 0.22 0.10 -0.26 -0.10 0.03 -0.06 0.03 4 1 -0.03 -0.23 0.18 0.21 0.17 0.22 0.12 0.07 0.07 5 1 -0.29 -0.19 -0.04 0.03 -0.15 -0.28 0.03 0.03 -0.06 6 6 -0.01 0.05 -0.06 -0.06 0.07 0.04 -0.07 -0.04 -0.06 7 1 0.05 -0.09 0.14 -0.17 -0.21 0.22 0.23 0.08 0.12 8 1 0.00 -0.16 0.13 0.26 -0.10 -0.10 -0.13 -0.22 0.18 9 1 0.07 0.11 -0.07 0.15 -0.03 -0.28 0.17 0.27 -0.01 10 6 0.03 0.05 -0.07 -0.06 0.06 0.06 -0.07 -0.06 -0.04 11 1 -0.11 0.14 -0.10 0.13 -0.25 -0.06 0.17 0.00 0.27 12 1 -0.06 -0.10 0.18 0.25 -0.13 -0.06 -0.13 0.18 -0.22 13 1 -0.01 -0.20 0.14 -0.18 0.18 -0.18 0.23 0.12 0.08 14 6 0.01 0.07 -0.08 -0.05 0.05 0.03 -0.08 -0.05 -0.05 15 1 -0.28 0.08 0.21 -0.02 0.02 -0.02 0.07 0.28 0.12 16 1 -0.01 -0.20 0.21 0.08 -0.05 0.00 0.23 -0.21 -0.21 17 1 0.28 -0.20 -0.08 0.05 -0.07 0.00 0.07 0.12 0.28 22 23 24 T2 T2 T2 Frequencies -- 1456.0181 1456.0181 1456.0181 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4269 1.4269 1.4269 IR Inten -- 5.9188 5.9188 5.9188 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 2 6 -0.02 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.02 3 1 0.09 0.12 0.22 0.14 0.11 0.27 0.10 0.10 0.22 4 1 0.21 0.09 0.09 0.27 0.11 0.14 0.24 0.13 0.10 5 1 0.09 0.22 0.12 0.11 0.25 0.12 0.13 0.24 0.10 6 6 -0.02 -0.03 0.03 -0.03 -0.03 0.03 0.03 0.03 -0.02 7 1 0.10 0.23 -0.12 0.11 0.24 -0.11 -0.13 -0.25 0.10 8 1 0.09 0.12 -0.23 0.14 0.11 -0.25 -0.11 -0.10 0.23 9 1 0.21 0.10 -0.10 0.25 0.11 -0.14 -0.25 -0.13 0.10 10 6 -0.03 0.03 -0.03 0.03 -0.02 0.03 -0.03 0.03 -0.03 11 1 0.24 -0.11 0.11 -0.22 0.09 -0.12 0.25 -0.14 0.11 12 1 0.11 -0.25 0.14 -0.09 0.20 -0.09 0.14 -0.25 0.11 13 1 0.11 -0.14 0.26 -0.12 0.09 -0.22 0.11 -0.11 0.24 14 6 -0.03 0.03 0.03 0.03 -0.02 -0.03 0.03 -0.03 -0.02 15 1 0.11 -0.14 -0.26 -0.13 0.10 0.23 -0.10 0.10 0.22 16 1 0.25 -0.11 -0.11 -0.23 0.10 0.13 -0.23 0.13 0.10 17 1 0.11 -0.26 -0.14 -0.10 0.22 0.10 -0.13 0.23 0.10 25 26 27 T1 T1 T1 Frequencies -- 1489.9023 1489.9023 1489.9023 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3649 1.3649 1.3649 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.00 0.02 -0.02 0.02 0.00 -0.02 3 1 -0.28 0.29 0.02 0.03 -0.13 -0.12 -0.16 0.03 -0.16 4 1 0.15 0.23 -0.10 0.02 -0.20 0.21 0.14 -0.11 0.22 5 1 -0.19 -0.17 0.05 -0.08 0.11 0.17 -0.25 0.02 0.27 6 6 -0.02 0.02 0.00 -0.01 0.02 0.02 0.02 0.00 0.02 7 1 0.18 0.11 0.09 0.00 0.17 -0.14 -0.27 0.01 -0.28 8 1 0.22 -0.20 -0.02 0.14 -0.24 0.12 -0.19 0.06 0.16 9 1 -0.13 -0.13 -0.03 -0.05 -0.28 -0.24 0.15 -0.09 -0.21 10 6 0.02 0.02 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.02 11 1 0.13 -0.24 -0.13 0.05 0.21 0.25 -0.15 -0.03 -0.15 12 1 -0.15 0.17 0.01 -0.13 -0.11 0.22 0.25 -0.02 -0.23 13 1 -0.25 -0.28 0.04 -0.01 0.12 -0.15 0.21 0.10 0.13 14 6 -0.02 -0.02 -0.01 0.00 -0.02 0.02 -0.02 0.00 -0.02 15 1 0.25 0.21 -0.04 0.10 0.23 0.15 0.18 0.08 -0.13 16 1 -0.15 0.12 0.00 -0.02 0.29 -0.28 -0.14 -0.05 0.16 17 1 0.21 -0.11 0.12 -0.05 -0.17 -0.19 0.23 -0.01 0.23 28 29 30 E E A1 Frequencies -- 1504.2394 1504.2394 1509.5442 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3788 1.3788 1.5770 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.24 -0.26 -0.02 -0.11 -0.04 -0.17 -0.11 -0.11 -0.24 4 1 -0.13 -0.21 0.09 0.11 -0.15 0.24 -0.24 -0.11 -0.11 5 1 0.16 0.16 -0.02 -0.20 0.06 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.16 -0.16 -0.02 0.20 -0.06 0.26 0.11 0.24 -0.11 8 1 -0.24 0.26 -0.02 0.11 0.04 -0.17 0.11 0.11 -0.24 9 1 0.13 0.21 0.09 -0.11 0.15 0.24 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 11 1 0.13 -0.21 -0.09 -0.11 -0.15 -0.24 0.24 -0.11 0.11 12 1 -0.16 0.16 0.02 0.20 0.06 -0.26 0.11 -0.24 0.11 13 1 -0.24 -0.26 0.02 0.11 -0.04 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 15 1 0.24 0.26 0.02 -0.11 0.04 0.17 -0.11 0.11 0.24 16 1 -0.13 0.21 -0.09 0.11 0.15 -0.24 -0.24 0.11 0.11 17 1 0.16 -0.16 0.02 -0.20 -0.06 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1534.7127 1534.7127 1534.7127 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4679 1.4679 1.4679 IR Inten -- 53.1787 53.1787 53.1787 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.02 -0.03 -0.04 2 6 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.01 0.01 0.00 3 1 0.00 0.20 0.21 -0.31 0.24 -0.08 -0.04 0.01 -0.04 4 1 -0.04 0.27 -0.30 0.22 0.16 0.05 0.04 -0.01 0.06 5 1 0.10 -0.18 -0.27 -0.29 -0.15 0.15 -0.05 0.01 0.06 6 6 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.12 -0.05 -0.08 -0.23 -0.19 -0.05 0.18 -0.13 0.30 8 1 -0.12 0.09 0.04 -0.28 0.27 0.00 0.09 0.13 -0.23 9 1 0.09 0.05 -0.04 0.18 0.22 0.05 -0.10 0.22 0.31 10 6 -0.02 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.01 11 1 -0.17 0.09 -0.07 0.14 0.07 0.20 -0.07 0.29 0.23 12 1 0.22 -0.09 -0.15 -0.22 -0.02 0.23 0.04 -0.21 0.16 13 1 0.23 0.16 0.08 -0.17 -0.01 -0.16 0.14 0.27 -0.14 14 6 0.00 -0.02 0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 15 1 0.11 0.27 0.17 -0.13 -0.04 0.09 0.26 0.15 -0.12 16 1 -0.04 0.31 -0.27 0.10 0.01 -0.10 -0.20 0.06 0.13 17 1 0.00 -0.22 -0.20 -0.15 0.02 -0.13 0.27 -0.07 0.21 34 35 36 T2 T2 T2 Frequencies -- 3087.5339 3087.5339 3087.5339 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7854 5.7854 5.7854 IR Inten -- 1.0720 1.0720 1.0720 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 1 -0.16 -0.16 0.17 0.16 0.16 -0.17 0.17 0.17 -0.18 4 1 0.18 -0.17 -0.17 -0.17 0.16 0.16 -0.17 0.16 0.16 5 1 -0.16 0.17 -0.16 0.17 -0.18 0.17 0.16 -0.17 0.16 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.16 0.17 0.16 0.17 -0.18 -0.17 -0.16 0.17 0.16 8 1 -0.16 -0.16 -0.17 0.17 0.17 0.18 -0.17 -0.17 -0.18 9 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 10 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 11 1 0.18 0.17 -0.17 0.17 0.16 -0.16 -0.17 -0.16 0.16 12 1 -0.17 -0.18 -0.17 -0.17 -0.18 -0.17 0.16 0.17 0.16 13 1 -0.17 0.17 0.18 -0.16 0.16 0.17 0.16 -0.16 -0.17 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.16 0.16 -0.17 -0.16 0.16 -0.17 -0.17 0.17 -0.18 16 1 0.18 0.17 0.17 0.17 0.16 0.16 0.18 0.17 0.17 17 1 -0.16 -0.17 0.16 -0.16 -0.17 0.16 -0.17 -0.18 0.17 37 38 39 A1 T1 T1 Frequencies -- 3094.7216 3189.4255 3189.4255 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8245 6.6453 6.6453 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.00 0.03 0.00 0.03 -0.03 3 1 -0.16 -0.16 0.17 0.20 0.21 -0.21 -0.20 -0.19 0.20 4 1 0.17 -0.16 -0.16 0.21 -0.20 -0.19 0.01 0.00 -0.01 5 1 -0.16 0.17 -0.16 -0.01 0.01 0.00 0.21 -0.21 0.20 6 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.00 0.03 0.03 7 1 0.16 -0.17 -0.16 -0.01 0.00 0.00 0.20 -0.20 -0.19 8 1 0.16 0.16 0.17 0.20 0.21 0.21 -0.20 -0.19 -0.20 9 1 -0.17 0.16 -0.16 0.21 -0.21 0.20 0.00 0.01 0.00 10 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 -0.03 11 1 -0.17 -0.16 0.16 -0.21 -0.21 0.20 0.00 0.00 -0.01 12 1 0.16 0.17 0.16 0.00 -0.01 -0.01 0.21 0.21 0.20 13 1 0.16 -0.16 -0.17 -0.19 0.20 0.21 -0.21 0.20 0.21 14 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.00 -0.03 0.03 15 1 -0.16 0.16 -0.17 -0.19 0.20 -0.21 -0.21 0.20 -0.21 16 1 0.17 0.16 0.16 -0.21 -0.20 -0.19 -0.01 -0.01 0.00 17 1 -0.16 -0.17 0.16 0.00 0.00 0.01 0.20 0.20 -0.19 40 41 42 T1 E E Frequencies -- 3189.4255 3190.2597 3190.2597 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6453 6.6561 6.6561 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.23 -0.23 0.24 4 1 0.21 -0.20 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.19 -0.20 0.20 -0.19 0.21 -0.20 0.12 -0.13 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.20 0.21 0.21 0.19 -0.21 -0.20 -0.12 0.13 0.11 8 1 0.01 0.00 0.01 0.00 0.01 0.00 0.23 0.23 0.24 9 1 -0.21 0.19 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.19 -0.20 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.19 0.20 0.20 0.19 0.21 0.20 -0.12 -0.13 -0.11 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.23 0.23 -0.24 16 1 -0.21 -0.20 -0.21 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 17 1 -0.20 -0.21 0.21 -0.19 -0.21 0.20 0.12 0.13 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3194.4014 3194.4014 3194.4014 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6660 6.6660 6.6660 IR Inten -- 0.7842 0.7842 0.7842 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.13 -0.12 0.13 -0.11 -0.12 0.12 0.23 0.23 -0.24 4 1 0.11 -0.10 -0.11 -0.25 0.23 0.24 0.12 -0.12 -0.11 5 1 0.22 -0.23 0.22 -0.13 0.14 -0.13 -0.12 0.12 -0.12 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.22 -0.23 -0.22 -0.13 0.14 0.14 0.12 -0.12 -0.11 8 1 -0.13 -0.12 -0.13 -0.11 -0.11 -0.11 -0.23 -0.23 -0.24 9 1 0.11 -0.10 0.11 -0.25 0.23 -0.23 -0.12 0.12 -0.12 10 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 11 1 -0.14 -0.13 0.14 -0.23 -0.22 0.22 0.12 0.12 -0.11 12 1 -0.23 -0.25 -0.23 -0.10 -0.11 -0.11 -0.12 -0.12 -0.11 13 1 0.12 -0.11 -0.12 -0.12 0.13 0.13 0.23 -0.23 -0.24 14 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 15 1 0.12 -0.11 0.11 -0.12 0.13 -0.13 -0.23 0.23 -0.24 16 1 -0.14 -0.13 -0.14 -0.23 -0.22 -0.22 -0.12 -0.12 -0.11 17 1 -0.23 -0.25 0.23 -0.10 -0.11 0.11 0.12 0.12 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.83367 390.83367 390.83367 X -0.66162 0.74984 0.00000 Y 0.74984 0.66162 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61767 4.61767 4.61767 Zero-point vibrational energy 431981.4 (Joules/Mol) 103.24603 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.48 456.43 456.43 456.43 523.05 (Kelvin) 523.05 658.73 658.73 658.73 1058.98 1357.37 1357.37 1357.37 1554.69 1554.69 1554.69 1709.22 1709.22 1878.84 1878.84 1878.84 2094.88 2094.88 2094.88 2143.63 2143.63 2143.63 2164.26 2164.26 2171.89 2208.11 2208.11 2208.11 4442.27 4442.27 4442.27 4452.61 4588.87 4588.87 4588.87 4590.07 4590.07 4596.03 4596.03 4596.03 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171005 Thermal correction to Enthalpy= 0.171949 Thermal correction to Gibbs Free Energy= 0.138174 Sum of electronic and zero-point Energies= -214.016793 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009377 Sum of electronic and thermal Free Energies= -214.043153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.581 71.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.530 18.620 11.607 Vibration 1 0.646 1.813 1.971 Vibration 2 0.704 1.641 1.324 Vibration 3 0.704 1.641 1.324 Vibration 4 0.704 1.641 1.324 Vibration 5 0.737 1.547 1.107 Vibration 6 0.737 1.547 1.107 Vibration 7 0.816 1.344 0.772 Vibration 8 0.816 1.344 0.772 Vibration 9 0.816 1.344 0.772 Q Log10(Q) Ln(Q) Total Bot 0.278418D-63 -63.555303 -146.341493 Total V=0 0.133190D+13 12.124471 27.917627 Vib (Bot) 0.152366D-74 -74.817112 -172.272767 Vib (Bot) 1 0.905524D+00 -0.043100 -0.099241 Vib (Bot) 2 0.593544D+00 -0.226547 -0.521644 Vib (Bot) 3 0.593544D+00 -0.226547 -0.521644 Vib (Bot) 4 0.593544D+00 -0.226547 -0.521644 Vib (Bot) 5 0.502989D+00 -0.298441 -0.687186 Vib (Bot) 6 0.502989D+00 -0.298441 -0.687186 Vib (Bot) 7 0.372161D+00 -0.429269 -0.988428 Vib (Bot) 8 0.372161D+00 -0.429269 -0.988428 Vib (Bot) 9 0.372161D+00 -0.429269 -0.988428 Vib (V=0) 0.728891D+01 0.862662 1.986354 Vib (V=0) 1 0.153440D+01 0.185937 0.428137 Vib (V=0) 2 0.127608D+01 0.105877 0.243790 Vib (V=0) 3 0.127608D+01 0.105877 0.243790 Vib (V=0) 4 0.127608D+01 0.105877 0.243790 Vib (V=0) 5 0.120922D+01 0.082507 0.189979 Vib (V=0) 6 0.120922D+01 0.082507 0.189979 Vib (V=0) 7 0.112330D+01 0.050496 0.116271 Vib (V=0) 8 0.112330D+01 0.050496 0.116271 Vib (V=0) 9 0.112330D+01 0.050496 0.116271 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728875D+04 3.862653 8.894088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000033433 0.000033433 0.000033433 3 1 -0.000036841 -0.000036841 0.000111823 4 1 0.000111823 -0.000036841 -0.000036841 5 1 -0.000036841 0.000111823 -0.000036841 6 6 -0.000033433 -0.000033433 0.000033433 7 1 0.000036841 -0.000111823 -0.000036841 8 1 0.000036841 0.000036841 0.000111823 9 1 -0.000111823 0.000036841 -0.000036841 10 6 -0.000033433 0.000033433 -0.000033433 11 1 -0.000111823 -0.000036841 0.000036841 12 1 0.000036841 0.000111823 0.000036841 13 1 0.000036841 -0.000036841 -0.000111823 14 6 0.000033433 -0.000033433 -0.000033433 15 1 -0.000036841 0.000036841 -0.000111823 16 1 0.000111823 0.000036841 0.000036841 17 1 -0.000036841 -0.000111823 0.000036841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111823 RMS 0.000061999 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 --- 0.00182 0.00404 0.00404 0.00404 0.01092 Eigenvalues --- 0.01092 0.01730 0.01730 0.01730 0.05315 Eigenvalues --- 0.06417 0.06417 0.06417 0.06917 0.06917 Eigenvalues --- 0.06917 0.07932 0.07932 0.10850 0.10850 Eigenvalues --- 0.10850 0.11253 0.11253 0.11253 0.13279 Eigenvalues --- 0.13279 0.19528 0.19528 0.19528 0.23888 Eigenvalues --- 0.42310 0.42310 0.42310 0.61510 0.66967 Eigenvalues --- 0.66967 0.66967 0.77909 0.77909 0.77909 Eigenvalues --- 0.90636 0.90636 0.90636 0.94102 0.94102 Angle between quadratic step and forces= 47.35 degrees. ClnCor: largest displacement from symmetrization is 7.82D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64676 0.00003 0.00000 0.00014 0.00014 1.64691 Y2 1.64676 0.00003 0.00000 0.00014 0.00014 1.64691 Z2 1.64676 0.00003 0.00000 0.00014 0.00014 1.64691 X3 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Y3 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Z3 0.44030 0.00011 0.00000 0.00087 0.00087 0.44116 X4 0.44030 0.00011 0.00000 0.00087 0.00087 0.44116 Y4 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Z4 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 X5 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Y5 0.44030 0.00011 0.00000 0.00087 0.00087 0.44116 Z5 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 X6 -1.64676 -0.00003 0.00000 -0.00014 -0.00014 -1.64691 Y6 -1.64676 -0.00003 0.00000 -0.00014 -0.00014 -1.64691 Z6 1.64676 0.00003 0.00000 0.00014 0.00014 1.64691 X7 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Y7 -0.44030 -0.00011 0.00000 -0.00087 -0.00087 -0.44116 Z7 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 X8 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Y8 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Z8 0.44030 0.00011 0.00000 0.00087 0.00087 0.44116 X9 -0.44030 -0.00011 0.00000 -0.00087 -0.00087 -0.44116 Y9 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Z9 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 X10 -1.64676 -0.00003 0.00000 -0.00014 -0.00014 -1.64691 Y10 1.64676 0.00003 0.00000 0.00014 0.00014 1.64691 Z10 -1.64676 -0.00003 0.00000 -0.00014 -0.00014 -1.64691 X11 -0.44030 -0.00011 0.00000 -0.00087 -0.00087 -0.44116 Y11 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Z11 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 X12 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Y12 0.44030 0.00011 0.00000 0.00087 0.00087 0.44116 Z12 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 X13 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Y13 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Z13 -0.44030 -0.00011 0.00000 -0.00087 -0.00087 -0.44116 X14 1.64676 0.00003 0.00000 0.00014 0.00014 1.64691 Y14 -1.64676 -0.00003 0.00000 -0.00014 -0.00014 -1.64691 Z14 -1.64676 -0.00003 0.00000 -0.00014 -0.00014 -1.64691 X15 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Y15 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Z15 -0.44030 -0.00011 0.00000 -0.00087 -0.00087 -0.44116 X16 0.44030 0.00011 0.00000 0.00087 0.00087 0.44116 Y16 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Z16 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 X17 2.82770 -0.00004 0.00000 0.00026 0.00026 2.82796 Y17 -0.44030 -0.00011 0.00000 -0.00087 -0.00087 -0.44116 Z17 -2.82770 0.00004 0.00000 -0.00026 -0.00026 -2.82796 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-4.944954D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-007|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+) |ABR17|20-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||[N(CH3)4]+ optimisation||1,1|N,0.,0.,0.|C,0.871429,0.871429, 0.871429|H,1.496355,1.496355,0.232995|H,0.232995,1.496355,1.496355|H,1 .496355,0.232995,1.496355|C,-0.871429,-0.871429,0.871429|H,-1.496355,- 0.232995,1.496355|H,-1.496355,-1.496355,0.232995|H,-0.232995,-1.496355 ,1.496355|C,-0.871429,0.871429,-0.871429|H,-0.232995,1.496355,-1.49635 5|H,-1.496355,0.232995,-1.496355|H,-1.496355,1.496355,-0.232995|C,0.87 1429,-0.871429,-0.871429|H,1.496355,-1.496355,-0.232995|H,0.232995,-1. 496355,-1.496355|H,1.496355,-0.232995,-1.496355||Version=EM64W-G09RevD .01|State=1-A1|HF=-214.1813265|RMSD=2.162e-009|RMSF=6.200e-005|ZeroPoi nt=0.164533|Thermal=0.171005|Dipole=0.,0.,0.|DipoleDeriv=-0.3617054,0. ,0.,0.,-0.3617054,0.,0.,0.,-0.3617054,0.190575,0.1200208,0.1200208,0.1 200208,0.190575,0.1200208,0.1200208,0.1200208,0.190575,0.0722772,-0.03 672,0.0056211,-0.03672,0.0722772,0.0056211,0.0445848,0.0445848,0.00529 69,0.0052969,0.0445848,0.0445848,0.0056211,0.0722772,-0.03672,0.005621 1,-0.03672,0.0722772,0.0722772,0.0056211,-0.03672,0.0445848,0.0052969, 0.0445848,-0.03672,0.0056211,0.0722772,0.190575,0.1200208,-0.1200208,0 .1200208,0.190575,-0.1200208,-0.1200208,-0.1200208,0.190575,0.0722772, 0.0056211,0.03672,0.0445848,0.0052969,-0.0445848,0.03672,-0.0056211,0. 0722772,0.0722772,-0.03672,-0.0056211,-0.03672,0.0722772,-0.0056211,-0 .0445848,-0.0445848,0.0052969,0.0052969,0.0445848,-0.0445848,0.0056211 ,0.0722772,0.03672,-0.0056211,0.03672,0.0722772,0.190575,-0.1200208,0. 1200208,-0.1200208,0.190575,-0.1200208,0.1200208,-0.1200208,0.190575,0 .0052969,-0.0445848,0.0445848,-0.0056211,0.0722772,0.03672,0.0056211,0 .03672,0.0722772,0.0722772,-0.0056211,-0.03672,-0.0445848,0.0052969,-0 .0445848,-0.03672,-0.0056211,0.0722772,0.0722772,0.03672,0.0056211,0.0 3672,0.0722772,-0.0056211,0.0445848,-0.0445848,0.0052969,0.190575,-0.1 200208,-0.1200208,-0.1200208,0.190575,0.1200208,-0.1200208,0.1200208,0 .190575,0.0722772,0.03672,-0.0056211,0.03672,0.0722772,0.0056211,-0.04 45848,0.0445848,0.0052969,0.0052969,-0.0445848,-0.0445848,-0.0056211,0 .0722772,-0.03672,-0.0056211,-0.03672,0.0722772,0.0722772,-0.0056211,0 .03672,-0.0445848,0.0052969,0.0445848,0.03672,0.0056211,0.0722772|Pola r=47.6197621,0.,47.6197621,0.,0.,47.6197621|PG=TD [O(N1),4C3(C1),6SGD( H2)]|NImag=0||0.52149555,0.,0.52149555,0.,0.,0.52149555,-0.11033152,-0 .01919946,-0.01919946,0.56554312,-0.01919946,-0.11033152,-0.01919946,- 0.07342827,0.56554312,-0.01919946,-0.01919946,-0.11033152,-0.07342827, -0.07342827,0.56554312,-0.01513734,-0.01279933,0.00935151,-0.13805274, -0.08704681,0.09215607,0.14853366,-0.01279933,-0.01513734,0.00935151,- 0.08704681,-0.13805274,0.09215607,0.10055646,0.14853366,-0.01623800,-0 .01623800,0.01023231,0.10099062,0.10099062,-0.15575919,-0.09928175,-0. 09928175,0.16237007,0.01023231,-0.01623800,-0.01623800,-0.15575919,0.1 0099062,0.10099062,-0.00859897,0.01119099,0.00771415,0.16237007,0.0093 5151,-0.01513734,-0.01279933,0.09215607,-0.13805274,-0.08704681,-0.010 71277,0.01344221,0.01119099,-0.09928175,0.14853366,0.00935151,-0.01279 933,-0.01513734,0.09215607,-0.08704681,-0.13805274,0.00986028,-0.01071 277,-0.00859897,-0.09928175,0.10055646,0.14853366,-0.01513734,0.009351 51,-0.01279933,-0.13805274,0.09215607,-0.08704681,0.01344221,-0.010712 77,0.01119099,-0.00859897,0.00986028,-0.01071277,0.14853366,-0.0162380 0,0.01023231,-0.01623800,0.10099062,-0.15575919,0.10099062,0.01119099, -0.00859897,0.00771415,0.00771415,-0.00859897,0.01119099,-0.09928175,0 .16237007,-0.01279933,0.00935151,-0.01513734,-0.08704681,0.09215607,-0 .13805274,-0.01071277,0.00986028,-0.00859897,0.01119099,-0.01071277,0. 01344221,0.10055646,-0.09928175,0.14853366,-0.11033152,-0.01919946,0.0 1919946,-0.01825749,-0.01945186,0.00875068,-0.00137834,-0.00114092,-0. 00203010,0.00125977,0.00172156,0.00085607,0.00037901,-0.00002307,0.001 15036,0.56554312,-0.01919946,-0.11033152,0.01919946,-0.01945186,-0.018 25749,0.00875068,-0.00114092,-0.00137834,-0.00203010,-0.00002307,0.000 37901,0.00115036,0.00172156,0.00125977,0.00085607,-0.07342827,0.565543 12,0.01919946,0.01919946,-0.11033152,-0.00875068,-0.00875068,0.0150060 1,-0.00339148,-0.00339148,-0.00287531,-0.00114512,-0.00086188,0.000258 23,-0.00086188,-0.00114512,0.00025823,0.07342827,0.07342827,0.56554312 ,-0.01513734,0.00935151,0.01279933,0.00037901,0.00172156,0.00086188,0. 00022699,-0.00016372,-0.00030315,-0.00014967,-0.00081743,-0.00000670,- 0.00020243,0.00001478,0.00000930,-0.13805274,0.09215607,0.08704681,0.1 4853366,-0.01623800,0.01023231,0.01623800,-0.00002307,0.00125977,0.001 14512,0.00010859,0.00010809,0.00008924,-0.00032521,-0.00014967,0.00009 361,0.00001478,-0.00017476,-0.00018827,0.10099062,-0.15575919,-0.10099 062,-0.09928175,0.16237007,0.01279933,-0.00935151,-0.01513734,-0.00115 036,-0.00085607,0.00025823,-0.00016550,0.00010416,-0.00004661,-0.00009 361,0.00000670,0.00050206,-0.00000930,0.00018827,0.00007734,0.08704681 ,-0.09215607,-0.13805274,-0.10055646,0.09928175,0.14853366,-0.01513734 ,-0.01279933,-0.00935151,-0.00137834,-0.00114092,0.00339148,-0.0001884 6,-0.00084992,-0.00076737,0.00010809,-0.00016372,-0.00010416,0.0002269 9,0.00010859,0.00016550,-0.13805274,-0.08704681,-0.09215607,0.01344221 ,0.01119099,0.01071277,0.14853366,-0.01279933,-0.01513734,-0.00935151, -0.00114092,-0.00137834,0.00339148,-0.00084992,-0.00018846,-0.00076737 ,0.00010859,0.00022699,0.00016550,-0.00016372,0.00010809,-0.00010416,- 0.08704681,-0.13805274,-0.09215607,-0.01071277,-0.00859897,-0.00986028 ,0.10055646,0.14853366,0.01623800,0.01623800,0.01023231,0.00203010,0.0 0203010,-0.00287531,0.00076737,0.00076737,0.00123644,-0.00008924,0.000 30315,-0.00004661,0.00030315,-0.00008924,-0.00004661,-0.10099062,-0.10 099062,-0.15575919,-0.01119099,-0.00771415,-0.00859897,0.09928175,0.09 928175,0.16237007,0.01023231,-0.01623800,0.01623800,0.00125977,-0.0000 2307,0.00114512,0.00010809,0.00010859,0.00008924,-0.00017476,0.0000147 8,-0.00018827,-0.00014967,-0.00032521,0.00009361,-0.15575919,0.1009906 2,-0.10099062,-0.00859897,0.00771415,-0.01119099,-0.00859897,0.0111909 9,-0.00771415,0.16237007,0.00935151,-0.01513734,0.01279933,0.00172156, 0.00037901,0.00086188,-0.00016372,0.00022699,-0.00030315,0.00001478,-0 .00020243,0.00000930,-0.00081743,-0.00014967,-0.00000670,0.09215607,-0 .13805274,0.08704681,0.00986028,-0.00859897,0.01071277,-0.01071277,0.0 1344221,-0.01119099,-0.09928175,0.14853366,-0.00935151,0.01279933,-0.0 1513734,-0.00085607,-0.00115036,0.00025823,0.00010416,-0.00016550,-0.0 0004661,0.00018827,-0.00000930,0.00007734,0.00000670,-0.00009361,0.000 50206,-0.09215607,0.08704681,-0.13805274,0.01071277,-0.01119099,0.0134 4221,-0.00986028,0.01071277,-0.00859897,0.09928175,-0.10055646,0.14853 366,-0.11033152,0.01919946,-0.01919946,-0.01825749,0.00875068,-0.01945 186,0.00037901,0.00115036,-0.00002307,0.00125977,0.00085607,0.00172156 ,-0.00137834,-0.00203010,-0.00114092,0.01500601,-0.00875068,0.00875068 ,0.00025823,-0.00114512,0.00086188,0.00025823,-0.00086188,0.00114512,- 0.00287531,-0.00339148,0.00339148,0.56554312,0.01919946,-0.11033152,0. 01919946,-0.00875068,0.01500601,-0.00875068,-0.00086188,0.00025823,-0. 00114512,-0.00114512,0.00025823,-0.00086188,-0.00339148,-0.00287531,-0 .00339148,0.00875068,-0.01825749,0.01945186,0.00085607,0.00125977,-0.0 0172156,0.00115036,0.00037901,0.00002307,-0.00203010,-0.00137834,0.001 14092,0.07342827,0.56554312,-0.01919946,0.01919946,-0.11033152,-0.0194 5186,0.00875068,-0.01825749,0.00172156,0.00085607,0.00125977,-0.000023 07,0.00115036,0.00037901,-0.00114092,-0.00203010,-0.00137834,-0.008750 68,0.01945186,-0.01825749,-0.00115036,0.00002307,0.00037901,-0.0008560 7,-0.00172156,0.00125977,0.00203010,0.00114092,-0.00137834,-0.07342827 ,0.07342827,0.56554312,0.01023231,0.01623800,-0.01623800,0.00125977,0. 00114512,-0.00002307,-0.00014967,0.00009361,-0.00032521,-0.00017476,-0 .00018827,0.00001478,0.00010809,0.00008924,0.00010859,-0.00287531,0.00 203010,-0.00203010,-0.00004661,-0.00008924,-0.00030315,-0.00004661,0.0 0030315,0.00008924,0.00123644,0.00076737,-0.00076737,-0.15575919,-0.10 099062,0.10099062,0.16237007,-0.00935151,-0.01513734,0.01279933,-0.000 85607,0.00025823,-0.00115036,0.00000670,0.00050206,-0.00009361,0.00018 827,0.00007734,-0.00000930,0.00010416,-0.00004661,-0.00016550,0.003391 48,-0.00137834,0.00114092,-0.00010416,0.00010809,0.00016372,0.00016550 ,0.00022699,-0.00010859,-0.00076737,-0.00018846,0.00084992,-0.09215607 ,-0.13805274,0.08704681,0.09928175,0.14853366,0.00935151,0.01279933,-0 .01513734,0.00172156,0.00086188,0.00037901,-0.00081743,-0.00000670,-0. 00014967,0.00001478,0.00000930,-0.00020243,-0.00016372,-0.00030315,0.0 0022699,-0.00339148,0.00114092,-0.00137834,-0.00016550,-0.00010859,0.0 0022699,0.00010416,0.00016372,0.00010809,0.00076737,0.00084992,-0.0001 8846,0.09215607,0.08704681,-0.13805274,-0.09928175,-0.10055646,0.14853 366,-0.01513734,-0.00935151,-0.01279933,-0.00137834,0.00339148,-0.0011 4092,0.00022699,0.00016550,0.00010859,0.00010809,-0.00010416,-0.000163 72,-0.00018846,-0.00076737,-0.00084992,0.00025823,-0.00085607,0.001150 36,0.00007734,0.00018827,0.00000930,0.00050206,0.00000670,0.00009361,- 0.00004661,0.00010416,0.00016550,-0.13805274,-0.09215607,-0.08704681,- 0.00859897,-0.00986028,-0.01071277,0.14853366,0.01623800,0.01023231,0. 01623800,0.00203010,-0.00287531,0.00203010,0.00030315,-0.00004661,-0.0 0008924,-0.00008924,-0.00004661,0.00030315,0.00076737,0.00123644,0.000 76737,0.00114512,0.00125977,0.00002307,-0.00018827,-0.00017476,-0.0000 1478,0.00009361,-0.00014967,0.00032521,0.00008924,0.00010809,-0.000108 59,-0.10099062,-0.15575919,-0.10099062,-0.00771415,-0.00859897,-0.0111 9099,0.09928175,0.16237007,-0.01279933,-0.00935151,-0.01513734,-0.0011 4092,0.00339148,-0.00137834,-0.00016372,-0.00010416,0.00010809,0.00010 859,0.00016550,0.00022699,-0.00084992,-0.00076737,-0.00018846,-0.00086 188,-0.00172156,0.00037901,-0.00000930,-0.00001478,-0.00020243,0.00000 670,0.00081743,-0.00014967,0.00030315,0.00016372,0.00022699,-0.0870468 1,-0.09215607,-0.13805274,0.01119099,0.01071277,0.01344221,0.10055646, 0.09928175,0.14853366,-0.01513734,0.01279933,0.00935151,0.00037901,0.0 0086188,0.00172156,-0.00020243,0.00000930,0.00001478,-0.00014967,-0.00 000670,-0.00081743,0.00022699,-0.00030315,-0.00016372,0.00025823,-0.00 115036,0.00085607,0.00050206,-0.00009361,-0.00000670,0.00007734,-0.000 00930,-0.00018827,-0.00004661,-0.00016550,-0.00010416,-0.13805274,0.08 704681,0.09215607,-0.00859897,0.01071277,0.00986028,0.01344221,-0.0111 9099,-0.01071277,0.14853366,0.01279933,-0.01513734,-0.00935151,-0.0011 5036,0.00025823,-0.00085607,-0.00000930,0.00007734,0.00018827,-0.00009 361,0.00050206,0.00000670,-0.00016550,-0.00004661,0.00010416,0.0008618 8,0.00037901,-0.00172156,-0.00000670,-0.00014967,0.00081743,0.00000930 ,-0.00020243,-0.00001478,-0.00030315,0.00022699,0.00016372,0.08704681, -0.13805274,-0.09215607,-0.01119099,0.01344221,0.01071277,0.01071277,- 0.00859897,-0.00986028,-0.10055646,0.14853366,-0.01623800,0.01623800,0 .01023231,-0.00002307,0.00114512,0.00125977,0.00001478,-0.00018827,-0. 00017476,-0.00032521,0.00009361,-0.00014967,0.00010859,0.00008924,0.00 010809,-0.00114512,0.00002307,0.00125977,-0.00009361,0.00032521,-0.000 14967,0.00018827,-0.00001478,-0.00017476,-0.00008924,-0.00010859,0.000 10809,0.10099062,-0.10099062,-0.15575919,0.00771415,-0.01119099,-0.008 59897,0.01119099,-0.00771415,-0.00859897,-0.09928175,0.09928175,0.1623 7007,-0.11033152,0.01919946,0.01919946,0.01500601,-0.00875068,-0.00875 068,0.00025823,-0.00086188,-0.00114512,-0.00287531,-0.00339148,-0.0033 9148,0.00025823,-0.00114512,-0.00086188,-0.01825749,0.00875068,0.01945 186,-0.00137834,-0.00203010,0.00114092,0.00037901,0.00115036,0.0000230 7,0.00125977,0.00085607,-0.00172156,-0.01825749,0.01945186,0.00875068, 0.00125977,-0.00172156,0.00085607,0.00037901,0.00002307,0.00115036,-0. 00137834,0.00114092,-0.00203010,0.56554312,0.01919946,-0.11033152,-0.0 1919946,0.00875068,-0.01825749,-0.01945186,0.00115036,0.00037901,-0.00 002307,-0.00203010,-0.00137834,-0.00114092,0.00085607,0.00125977,0.001 72156,-0.00875068,0.01500601,0.00875068,-0.00339148,-0.00287531,0.0033 9148,-0.00086188,0.00025823,0.00114512,-0.00114512,0.00025823,0.000861 88,0.01945186,-0.01825749,-0.00875068,0.00002307,0.00037901,-0.0011503 6,-0.00172156,0.00125977,-0.00085607,0.00114092,-0.00137834,0.00203010 ,0.07342827,0.56554312,0.01919946,-0.01919946,-0.11033152,0.00875068,- 0.01945186,-0.01825749,0.00085607,0.00172156,0.00125977,-0.00203010,-0 .00114092,-0.00137834,0.00115036,-0.00002307,0.00037901,0.01945186,-0. 00875068,-0.01825749,0.00114092,0.00203010,-0.00137834,-0.00172156,-0. 00085607,0.00125977,0.00002307,-0.00115036,0.00037901,-0.00875068,0.00 875068,0.01500601,-0.00114512,0.00086188,0.00025823,-0.00086188,0.0011 4512,0.00025823,-0.00339148,0.00339148,-0.00287531,0.07342827,-0.07342 827,0.56554312,-0.01513734,0.01279933,-0.00935151,0.00025823,-0.001150 36,-0.00085607,0.00007734,-0.00000930,0.00018827,-0.00004661,-0.000165 50,0.00010416,0.00050206,-0.00009361,0.00000670,0.00037901,0.00086188, -0.00172156,0.00022699,-0.00030315,0.00016372,-0.00020243,0.00000930,- 0.00001478,-0.00014967,-0.00000670,0.00081743,-0.00137834,0.00114092,0 .00339148,0.00010809,0.00016372,-0.00010416,0.00022699,-0.00010859,0.0 0016550,-0.00018846,0.00084992,-0.00076737,-0.13805274,0.08704681,-0.0 9215607,0.14853366,0.01279933,-0.01513734,0.00935151,0.00086188,0.0003 7901,0.00172156,0.00000930,-0.00020243,0.00001478,-0.00030315,0.000226 99,-0.00016372,-0.00000670,-0.00014967,-0.00081743,-0.00115036,0.00025 823,0.00085607,-0.00016550,-0.00004661,-0.00010416,-0.00000930,0.00007 734,-0.00018827,-0.00009361,0.00050206,-0.00000670,0.00114092,-0.00137 834,-0.00339148,-0.00010859,0.00022699,-0.00016550,0.00016372,0.000108 09,0.00010416,0.00084992,-0.00018846,0.00076737,0.08704681,-0.13805274 ,0.09215607,-0.10055646,0.14853366,0.01623800,-0.01623800,0.01023231,0 .00114512,-0.00002307,0.00125977,-0.00018827,0.00001478,-0.00017476,0. 00008924,0.00010859,0.00010809,0.00009361,-0.00032521,-0.00014967,0.00 002307,-0.00114512,0.00125977,-0.00010859,-0.00008924,0.00010809,-0.00 001478,0.00018827,-0.00017476,0.00032521,-0.00009361,-0.00014967,0.002 03010,-0.00203010,-0.00287531,-0.00008924,-0.00030315,-0.00004661,0.00 030315,0.00008924,-0.00004661,0.00076737,-0.00076737,0.00123644,-0.100 99062,0.10099062,-0.15575919,0.09928175,-0.09928175,0.16237007,0.01023 231,0.01623800,0.01623800,-0.00287531,0.00203010,0.00203010,-0.0000466 1,0.00030315,-0.00008924,0.00123644,0.00076737,0.00076737,-0.00004661, -0.00008924,0.00030315,0.00125977,0.00114512,0.00002307,0.00010809,0.0 0008924,-0.00010859,-0.00014967,0.00009361,0.00032521,-0.00017476,-0.0 0018827,-0.00001478,0.00125977,0.00002307,0.00114512,-0.00017476,-0.00 001478,-0.00018827,-0.00014967,0.00032521,0.00009361,0.00010809,-0.000 10859,0.00008924,-0.15575919,-0.10099062,-0.10099062,-0.00859897,-0.01 119099,-0.00771415,0.16237007,-0.00935151,-0.01513734,-0.01279933,0.00 339148,-0.00137834,-0.00114092,0.00016550,0.00022699,0.00010859,-0.000 76737,-0.00018846,-0.00084992,-0.00010416,0.00010809,-0.00016372,-0.00 085607,0.00025823,0.00115036,0.00010416,-0.00004661,0.00016550,0.00000 670,0.00050206,0.00009361,0.00018827,0.00007734,0.00000930,-0.00172156 ,0.00037901,-0.00086188,-0.00001478,-0.00020243,-0.00000930,0.00081743 ,-0.00014967,0.00000670,0.00016372,0.00022699,0.00030315,-0.09215607,- 0.13805274,-0.08704681,0.01071277,0.01344221,0.01119099,0.09928175,0.1 4853366,-0.00935151,-0.01279933,-0.01513734,0.00339148,-0.00114092,-0. 00137834,-0.00010416,-0.00016372,0.00010809,-0.00076737,-0.00084992,-0 .00018846,0.00016550,0.00010859,0.00022699,-0.00172156,-0.00086188,0.0 0037901,0.00016372,0.00030315,0.00022699,0.00081743,0.00000670,-0.0001 4967,-0.00001478,-0.00000930,-0.00020243,-0.00085607,0.00115036,0.0002 5823,0.00018827,0.00000930,0.00007734,0.00000670,0.00009361,0.00050206 ,0.00010416,0.00016550,-0.00004661,-0.09215607,-0.08704681,-0.13805274 ,-0.00986028,-0.01071277,-0.00859897,0.09928175,0.10055646,0.14853366, -0.01513734,-0.00935151,0.01279933,0.00025823,-0.00085607,-0.00115036, 0.00050206,0.00000670,-0.00009361,-0.00004661,0.00010416,-0.00016550,0 .00007734,0.00018827,-0.00000930,-0.00137834,0.00339148,0.00114092,-0. 00018846,-0.00076737,0.00084992,0.00022699,0.00016550,-0.00010859,0.00 010809,-0.00010416,0.00016372,0.00037901,-0.00172156,0.00086188,-0.000 14967,0.00081743,-0.00000670,-0.00020243,-0.00001478,0.00000930,0.0002 2699,0.00016372,-0.00030315,-0.13805274,-0.09215607,0.08704681,0.01344 221,0.01071277,-0.01119099,-0.00859897,-0.00986028,0.01071277,0.148533 66,0.01623800,0.01023231,-0.01623800,0.00114512,0.00125977,-0.00002307 ,0.00009361,-0.00014967,-0.00032521,0.00008924,0.00010809,0.00010859,- 0.00018827,-0.00017476,0.00001478,0.00203010,-0.00287531,-0.00203010,0 .00076737,0.00123644,-0.00076737,0.00030315,-0.00004661,0.00008924,-0. 00008924,-0.00004661,-0.00030315,0.00002307,0.00125977,-0.00114512,0.0 0032521,-0.00014967,-0.00009361,-0.00001478,-0.00017476,0.00018827,-0. 00010859,0.00010809,-0.00008924,-0.10099062,-0.15575919,0.10099062,-0. 01119099,-0.00859897,0.00771415,-0.00771415,-0.00859897,0.01119099,0.0 9928175,0.16237007,0.01279933,0.00935151,-0.01513734,0.00086188,0.0017 2156,0.00037901,-0.00000670,-0.00081743,-0.00014967,-0.00030315,-0.000 16372,0.00022699,0.00000930,0.00001478,-0.00020243,0.00114092,-0.00339 148,-0.00137834,0.00084992,0.00076737,-0.00018846,0.00016372,0.0001041 6,0.00010809,-0.00010859,-0.00016550,0.00022699,-0.00115036,0.00085607 ,0.00025823,-0.00009361,-0.00000670,0.00050206,-0.00000930,-0.00018827 ,0.00007734,-0.00016550,-0.00010416,-0.00004661,0.08704681,0.09215607, -0.13805274,0.01071277,0.00986028,-0.00859897,-0.01119099,-0.01071277, 0.01344221,-0.10055646,-0.09928175,0.14853366||0.,0.,0.,-0.00003343,-0 .00003343,-0.00003343,0.00003684,0.00003684,-0.00011182,-0.00011182,0. 00003684,0.00003684,0.00003684,-0.00011182,0.00003684,0.00003343,0.000 03343,-0.00003343,-0.00003684,0.00011182,0.00003684,-0.00003684,-0.000 03684,-0.00011182,0.00011182,-0.00003684,0.00003684,0.00003343,-0.0000 3343,0.00003343,0.00011182,0.00003684,-0.00003684,-0.00003684,-0.00011 182,-0.00003684,-0.00003684,0.00003684,0.00011182,-0.00003343,0.000033 43,0.00003343,0.00003684,-0.00003684,0.00011182,-0.00011182,-0.0000368 4,-0.00003684,0.00003684,0.00011182,-0.00003684|||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 16:43:52 2019.