Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9820. 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 21-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yht17\Inorganic comp lab\Project\yht17_pme4_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; ----------------------- [P(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81667 H 0.89013 -0.51391 2.18942 H 0. 1.02783 2.18942 H -0.89013 -0.51391 2.18942 C 0. -1.71277 -0.60556 H -0.89013 -2.23551 -0.24529 H 0. -1.7216 -1.69885 H 0.89013 -2.23551 -0.24529 C -1.4833 0.85638 -0.60556 H -1.49095 1.88863 -0.24529 H -1.49095 0.8608 -1.69885 H -2.38107 0.34689 -0.24529 C 1.4833 0.85638 -0.60556 H 2.38107 0.34689 -0.24529 H 1.49095 0.8608 -1.69885 H 1.49095 1.88863 -0.24529 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816667 2 1 0 0.890125 -0.513914 2.189425 3 1 0 0.000000 1.027828 2.189425 4 1 0 -0.890125 -0.513914 2.189425 5 6 0 0.000000 -1.712770 -0.605556 6 1 0 -0.890125 -2.235514 -0.245286 7 1 0 0.000000 -1.721600 -1.698854 8 1 0 0.890125 -2.235514 -0.245286 9 6 0 -1.483302 0.856385 -0.605556 10 1 0 -1.490950 1.888628 -0.245286 11 1 0 -1.490950 0.860800 -1.698854 12 1 0 -2.381075 0.346886 -0.245286 13 6 0 1.483302 0.856385 -0.605556 14 1 0 2.381075 0.346886 -0.245286 15 1 0 1.490950 0.860800 -1.698854 16 1 0 1.490950 1.888628 -0.245286 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093334 0.000000 3 H 1.093334 1.780250 0.000000 4 H 1.093334 1.780250 1.780250 0.000000 5 C 2.966604 3.168832 3.914434 3.168832 0.000000 6 H 3.168832 3.472897 4.167678 2.981899 1.093334 7 H 3.914434 4.167678 4.762149 4.167678 1.093334 8 H 3.168832 2.981899 4.167678 3.472897 1.093334 9 C 2.966604 3.914434 3.168832 3.168832 2.966604 10 H 3.168832 4.167678 2.981899 3.472897 3.914434 11 H 3.914434 4.762149 4.167678 4.167678 3.168832 12 H 3.168832 4.167678 3.472897 2.981899 3.168832 13 C 2.966604 3.168832 3.168832 3.914434 2.966604 14 H 3.168832 2.981899 3.472897 4.167678 3.168832 15 H 3.914434 4.167678 4.167678 4.762149 3.168832 16 H 3.168832 3.472897 2.981899 4.167678 3.914434 17 P 1.816667 2.418680 2.418680 2.418680 1.816667 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.168832 3.168832 3.914434 0.000000 10 H 4.167678 4.167678 4.762149 1.093334 0.000000 11 H 3.472897 2.981899 4.167678 1.093334 1.780250 12 H 2.981899 3.472897 4.167678 1.093334 1.780250 13 C 3.914434 3.168832 3.168832 2.966604 3.168832 14 H 4.167678 3.472897 2.981899 3.914434 4.167678 15 H 4.167678 2.981899 3.472897 3.168832 3.472897 16 H 4.762149 4.167678 4.167678 3.168832 2.981899 17 P 2.418680 2.418680 2.418680 1.816667 2.418680 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168832 3.914434 0.000000 14 H 4.167678 4.762149 1.093334 0.000000 15 H 2.981899 4.167678 1.093334 1.780250 0.000000 16 H 3.472897 4.167678 1.093334 1.780250 1.780250 17 P 2.418680 2.418680 1.816667 2.418680 2.418680 16 17 16 H 0.000000 17 P 2.418680 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048853 1.048853 1.048853 2 1 0 1.683674 0.424847 1.683674 3 1 0 1.683674 1.683674 0.424847 4 1 0 0.424847 1.683674 1.683674 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683674 -0.424847 1.683674 7 1 0 -1.683674 -1.683674 0.424847 8 1 0 -0.424847 -1.683674 1.683674 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424847 1.683674 -1.683674 11 1 0 -1.683674 0.424847 -1.683674 12 1 0 -1.683674 1.683674 -0.424847 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683674 -1.683674 -0.424847 15 1 0 0.424847 -1.683674 -1.683674 16 1 0 1.683674 -0.424847 -1.683674 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079913 3.3079913 3.3079913 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6438297850 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (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=59284359. 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) = -500.827171592 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10537278D+02 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=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.37D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.68D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 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) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10152 -0.05117 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29667 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46744 0.46744 0.46744 0.47398 0.56977 Alpha virt. eigenvalues -- 0.56977 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09562 Alpha virt. eigenvalues -- 1.09562 1.09562 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23840 1.30714 1.30714 1.50561 1.50561 Alpha virt. eigenvalues -- 1.50561 1.75088 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93272 1.93272 1.93272 1.96515 Alpha virt. eigenvalues -- 1.96515 1.96515 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41971 2.47516 2.47516 2.47516 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95809 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00638 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25158 3.25158 3.25158 3.34979 Alpha virt. eigenvalues -- 4.26245 4.27335 4.27335 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00134 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 61 9 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 62 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 63 2PX 0.00005 -0.00011 0.00011 -0.00016 0.00011 64 2PY -0.00005 0.00011 -0.00016 0.00011 -0.00011 65 2PZ 0.00005 -0.00016 0.00011 -0.00011 0.00011 66 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 67 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00134 68 3PY 0.00004 -0.00027 0.00047 -0.00027 0.00134 69 3PZ -0.00004 0.00047 -0.00027 0.00027 -0.00134 70 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 71 4YY -0.00004 0.00453 -0.00447 0.00453 -0.00452 72 4ZZ -0.00004 0.00447 -0.00453 0.00453 -0.00452 73 4XY 0.00008 -0.00008 0.00005 -0.00005 0.00012 74 4XZ -0.00008 0.00005 -0.00008 0.00005 -0.00012 75 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 76 10 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 77 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 78 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 79 3PY 0.00003 -0.00009 0.00006 -0.00001 0.00008 80 3PZ -0.00003 0.00006 -0.00009 0.00001 -0.00008 81 11 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 82 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 83 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 84 3PY -0.00001 0.00007 -0.00010 0.00007 -0.00009 85 3PZ -0.00003 0.00006 -0.00001 0.00009 -0.00008 86 12 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 87 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 88 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 89 3PY 0.00003 -0.00001 0.00006 -0.00009 0.00008 90 3PZ 0.00001 -0.00010 0.00007 -0.00007 0.00009 91 13 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 92 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 93 2PX -0.00005 0.00011 0.00011 -0.00016 -0.00011 94 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 95 2PZ 0.00005 -0.00016 -0.00011 0.00011 0.00011 96 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 97 3PX 0.00004 -0.00027 -0.00027 0.00047 0.00134 98 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00134 99 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00134 100 4XX -0.00004 0.00453 0.00453 -0.00447 -0.00452 101 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 102 4ZZ -0.00004 0.00447 0.00453 -0.00453 -0.00452 103 4XY 0.00008 -0.00008 -0.00005 0.00005 0.00012 104 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 105 4YZ -0.00008 0.00005 0.00005 -0.00008 -0.00012 106 14 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 107 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 108 3PX 0.00003 -0.00001 -0.00009 0.00006 0.00008 109 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 110 3PZ 0.00001 -0.00010 -0.00007 0.00007 0.00009 111 15 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 112 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 113 3PX -0.00001 0.00007 0.00007 -0.00010 -0.00009 114 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 115 3PZ -0.00003 0.00006 0.00009 -0.00001 -0.00008 116 16 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 117 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 118 3PX 0.00003 -0.00009 -0.00001 0.00006 0.00008 119 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 120 3PZ -0.00003 0.00006 0.00001 -0.00009 -0.00008 121 17 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 122 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 127 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 128 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 129 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 130 4S 0.00415 0.00000 0.00000 0.00000 0.01585 131 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 132 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 133 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 134 5XX 0.00945 0.00000 0.00000 0.00000 -0.00022 135 5YY 0.00945 0.00000 0.00000 0.00000 -0.00022 136 5ZZ 0.00945 0.00000 0.00000 0.00000 -0.00022 137 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99266 1 1 C 1S -0.00007 -0.00007 -0.00007 -0.00007 -0.07889 2 2S 0.00007 0.00070 0.00070 0.00070 0.14683 3 2PX 0.00030 0.00036 0.00013 0.00036 -0.02701 4 2PY 0.00030 0.00036 0.00036 0.00013 -0.02701 5 2PZ 0.00030 0.00013 0.00036 0.00036 -0.02701 6 3S -0.00138 -0.00292 -0.00292 -0.00292 0.13656 7 3PX -0.00075 0.00039 0.00010 0.00039 -0.01248 8 3PY -0.00075 0.00039 0.00039 0.00010 -0.01248 9 3PZ -0.00075 0.00010 0.00039 0.00039 -0.01248 10 4XX -0.00011 -0.00032 0.00013 -0.00032 -0.00150 11 4YY -0.00011 -0.00032 -0.00032 0.00013 -0.00150 12 4ZZ -0.00011 0.00013 -0.00032 -0.00032 -0.00150 13 4XY 0.00006 -0.00024 -0.00011 -0.00011 0.00364 14 4XZ 0.00006 -0.00011 -0.00011 -0.00024 0.00364 15 4YZ 0.00006 -0.00011 -0.00024 -0.00011 0.00364 16 2 H 1S 0.00016 0.00019 0.00019 0.00028 0.04308 17 2S 0.00179 0.00199 0.00199 0.00003 0.00896 18 3PX -0.00016 -0.00023 -0.00014 -0.00004 -0.00332 19 3PY -0.00001 -0.00010 -0.00010 0.00006 0.00189 20 3PZ -0.00016 -0.00014 -0.00023 -0.00004 -0.00332 21 3 H 1S 0.00016 0.00028 0.00019 0.00019 0.04308 22 2S 0.00179 0.00003 0.00199 0.00199 0.00896 23 3PX -0.00016 -0.00004 -0.00014 -0.00023 -0.00332 24 3PY -0.00016 -0.00004 -0.00023 -0.00014 -0.00332 25 3PZ -0.00001 0.00006 -0.00010 -0.00010 0.00189 26 4 H 1S 0.00016 0.00019 0.00028 0.00019 0.04308 27 2S 0.00179 0.00199 0.00003 0.00199 0.00896 28 3PX -0.00001 -0.00010 0.00006 -0.00010 0.00189 29 3PY -0.00016 -0.00023 -0.00004 -0.00014 -0.00332 30 3PZ -0.00016 -0.00014 -0.00004 -0.00023 -0.00332 31 5 C 1S -0.00007 -0.00007 0.00007 0.00007 -0.07889 32 2S 0.00007 0.00070 -0.00070 -0.00070 0.14683 33 2PX -0.00030 -0.00036 0.00013 0.00036 0.02701 34 2PY -0.00030 -0.00036 0.00036 0.00013 0.02701 35 2PZ 0.00030 0.00013 -0.00036 -0.00036 -0.02701 36 3S -0.00138 -0.00292 0.00292 0.00292 0.13656 37 3PX 0.00075 -0.00039 0.00010 0.00039 0.01248 38 3PY 0.00075 -0.00039 0.00039 0.00010 0.01248 39 3PZ -0.00075 0.00010 -0.00039 -0.00039 -0.01248 40 4XX -0.00011 -0.00032 -0.00013 0.00032 -0.00150 41 4YY -0.00011 -0.00032 0.00032 -0.00013 -0.00150 42 4ZZ -0.00011 0.00013 0.00032 0.00032 -0.00150 43 4XY 0.00006 -0.00024 0.00011 0.00011 0.00364 44 4XZ -0.00006 0.00011 -0.00011 -0.00024 -0.00364 45 4YZ -0.00006 0.00011 -0.00024 -0.00011 -0.00364 46 6 H 1S 0.00016 0.00019 -0.00019 -0.00028 0.04308 47 2S 0.00179 0.00199 -0.00199 -0.00003 0.00896 48 3PX 0.00016 0.00023 -0.00014 -0.00004 0.00332 49 3PY 0.00001 0.00010 -0.00010 0.00006 -0.00189 50 3PZ -0.00016 -0.00014 0.00023 0.00004 -0.00332 51 7 H 1S 0.00016 0.00028 -0.00019 -0.00019 0.04308 52 2S 0.00179 0.00003 -0.00199 -0.00199 0.00896 53 3PX 0.00016 0.00004 -0.00014 -0.00023 0.00332 54 3PY 0.00016 0.00004 -0.00023 -0.00014 0.00332 55 3PZ -0.00001 0.00006 0.00010 0.00010 0.00189 56 8 H 1S 0.00016 0.00019 -0.00028 -0.00019 0.04308 57 2S 0.00179 0.00199 -0.00003 -0.00199 0.00896 58 3PX 0.00001 0.00010 0.00006 -0.00010 -0.00189 59 3PY 0.00016 0.00023 -0.00004 -0.00014 0.00332 60 3PZ -0.00016 -0.00014 0.00004 0.00023 -0.00332 61 9 C 1S -0.00007 0.00007 0.00007 -0.00007 -0.07889 62 2S 0.00007 -0.00070 -0.00070 0.00070 0.14683 63 2PX -0.00030 0.00036 0.00013 -0.00036 0.02701 64 2PY 0.00030 -0.00036 -0.00036 0.00013 -0.02701 65 2PZ -0.00030 0.00013 0.00036 -0.00036 0.02701 66 3S -0.00138 0.00292 0.00292 -0.00292 0.13656 67 3PX 0.00075 0.00039 0.00010 -0.00039 0.01248 68 3PY -0.00075 -0.00039 -0.00039 0.00010 -0.01248 69 3PZ 0.00075 0.00010 0.00039 -0.00039 0.01248 70 4XX -0.00011 0.00032 -0.00013 -0.00032 -0.00150 71 4YY -0.00011 0.00032 0.00032 0.00013 -0.00150 72 4ZZ -0.00011 -0.00013 0.00032 -0.00032 -0.00150 73 4XY -0.00006 -0.00024 -0.00011 0.00011 -0.00364 74 4XZ 0.00006 0.00011 0.00011 -0.00024 0.00364 75 4YZ -0.00006 -0.00011 -0.00024 0.00011 -0.00364 76 10 H 1S 0.00016 -0.00019 -0.00028 0.00019 0.04308 77 2S 0.00179 -0.00199 -0.00003 0.00199 0.00896 78 3PX 0.00001 -0.00010 0.00006 0.00010 -0.00189 79 3PY -0.00016 0.00023 0.00004 -0.00014 -0.00332 80 3PZ 0.00016 -0.00014 -0.00004 0.00023 0.00332 81 11 H 1S 0.00016 -0.00019 -0.00019 0.00028 0.04308 82 2S 0.00179 -0.00199 -0.00199 0.00003 0.00896 83 3PX 0.00016 -0.00023 -0.00014 0.00004 0.00332 84 3PY -0.00001 0.00010 0.00010 0.00006 0.00189 85 3PZ 0.00016 -0.00014 -0.00023 0.00004 0.00332 86 12 H 1S 0.00016 -0.00028 -0.00019 0.00019 0.04308 87 2S 0.00179 -0.00003 -0.00199 0.00199 0.00896 88 3PX 0.00016 -0.00004 -0.00014 0.00023 0.00332 89 3PY -0.00016 0.00004 0.00023 -0.00014 -0.00332 90 3PZ 0.00001 0.00006 -0.00010 0.00010 -0.00189 91 13 C 1S -0.00007 0.00007 -0.00007 0.00007 -0.07889 92 2S 0.00007 -0.00070 0.00070 -0.00070 0.14683 93 2PX 0.00030 -0.00036 0.00013 -0.00036 -0.02701 94 2PY -0.00030 0.00036 -0.00036 0.00013 0.02701 95 2PZ -0.00030 0.00013 -0.00036 0.00036 0.02701 96 3S -0.00138 0.00292 -0.00292 0.00292 0.13656 97 3PX -0.00075 -0.00039 0.00010 -0.00039 -0.01248 98 3PY 0.00075 0.00039 -0.00039 0.00010 0.01248 99 3PZ 0.00075 0.00010 -0.00039 0.00039 0.01248 100 4XX -0.00011 0.00032 0.00013 0.00032 -0.00150 101 4YY -0.00011 0.00032 -0.00032 -0.00013 -0.00150 102 4ZZ -0.00011 -0.00013 -0.00032 0.00032 -0.00150 103 4XY -0.00006 -0.00024 0.00011 -0.00011 -0.00364 104 4XZ -0.00006 -0.00011 0.00011 -0.00024 -0.00364 105 4YZ 0.00006 0.00011 -0.00024 0.00011 0.00364 106 14 H 1S 0.00016 -0.00028 0.00019 -0.00019 0.04308 107 2S 0.00179 -0.00003 0.00199 -0.00199 0.00896 108 3PX -0.00016 0.00004 -0.00014 0.00023 -0.00332 109 3PY 0.00016 -0.00004 0.00023 -0.00014 0.00332 110 3PZ 0.00001 0.00006 0.00010 -0.00010 -0.00189 111 15 H 1S 0.00016 -0.00019 0.00028 -0.00019 0.04308 112 2S 0.00179 -0.00199 0.00003 -0.00199 0.00896 113 3PX -0.00001 0.00010 0.00006 0.00010 0.00189 114 3PY 0.00016 -0.00023 0.00004 -0.00014 0.00332 115 3PZ 0.00016 -0.00014 0.00004 -0.00023 0.00332 116 16 H 1S 0.00016 -0.00019 0.00019 -0.00028 0.04308 117 2S 0.00179 -0.00199 0.00199 -0.00003 0.00896 118 3PX -0.00016 0.00023 -0.00014 0.00004 -0.00332 119 3PY 0.00001 -0.00010 0.00010 0.00006 -0.00189 120 3PZ 0.00016 -0.00014 0.00023 -0.00004 0.00332 121 17 P 1S -0.27410 0.00000 0.00000 0.00000 0.04869 122 2S 1.02363 0.00000 0.00000 0.00000 -0.22109 123 2PX 0.00000 0.00000 0.99156 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.99156 0.00000 125 2PZ 0.00000 0.99156 0.00000 0.00000 0.00000 126 3S 0.07954 0.00000 0.00000 0.00000 0.44451 127 3PX 0.00000 0.00000 0.03078 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.03078 0.00000 129 3PZ 0.00000 0.03078 0.00000 0.00000 0.00000 130 4S -0.02336 0.00000 0.00000 0.00000 0.04209 131 4PX 0.00000 0.00000 -0.01050 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.01050 0.00000 133 4PZ 0.00000 -0.01050 0.00000 0.00000 0.00000 134 5XX -0.01862 0.00000 0.00000 0.00000 -0.00135 135 5YY -0.01862 0.00000 0.00000 0.00000 -0.00135 136 5ZZ -0.01862 0.00000 0.00000 0.00000 -0.00135 137 5XY 0.00000 0.00122 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00122 0.00000 139 5YZ 0.00000 0.00000 0.00122 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63370 1 1 C 1S -0.10048 -0.10048 -0.10048 0.05483 0.01264 2 2S 0.19378 0.19378 0.19378 -0.10912 -0.02081 3 2PX -0.00400 -0.00400 0.01161 -0.08707 -0.13116 4 2PY -0.00400 0.01161 -0.00400 -0.08707 -0.13116 5 2PZ 0.01161 -0.00400 -0.00400 -0.08707 0.09960 6 3S 0.18836 0.18836 0.18836 -0.12177 -0.06141 7 3PX -0.00552 -0.00552 -0.00220 -0.02259 -0.04215 8 3PY -0.00552 -0.00220 -0.00552 -0.02259 -0.04215 9 3PZ -0.00220 -0.00552 -0.00552 -0.02259 0.04725 10 4XX -0.00346 -0.00346 -0.00450 0.00321 0.00358 11 4YY -0.00346 -0.00450 -0.00346 0.00321 0.00358 12 4ZZ -0.00450 -0.00346 -0.00346 0.00321 -0.00281 13 4XY 0.00078 -0.00010 -0.00010 0.00602 -0.00260 14 4XZ -0.00010 0.00078 -0.00010 0.00602 0.00477 15 4YZ -0.00010 -0.00010 0.00078 0.00602 0.00477 16 2 H 1S 0.07225 0.06420 0.07225 -0.07238 0.02636 17 2S 0.02225 0.01431 0.02225 -0.04160 0.01559 18 3PX -0.00457 -0.00354 -0.00396 0.00179 -0.00370 19 3PY 0.00348 0.00384 0.00348 -0.00475 -0.00285 20 3PZ -0.00396 -0.00354 -0.00457 0.00179 0.00055 21 3 H 1S 0.06420 0.07225 0.07225 -0.07238 -0.13669 22 2S 0.01431 0.02225 0.02225 -0.04160 -0.09479 23 3PX -0.00354 -0.00457 -0.00396 0.00179 0.00313 24 3PY -0.00354 -0.00396 -0.00457 0.00179 0.00313 25 3PZ 0.00384 0.00348 0.00348 -0.00475 -0.00231 26 4 H 1S 0.07225 0.07225 0.06420 -0.07238 0.02636 27 2S 0.02225 0.02225 0.01431 -0.04160 0.01559 28 3PX 0.00348 0.00348 0.00384 -0.00475 -0.00285 29 3PY -0.00457 -0.00396 -0.00354 0.00179 -0.00370 30 3PZ -0.00396 -0.00457 -0.00354 0.00179 0.00055 31 5 C 1S -0.10048 0.10048 0.10048 0.05483 0.01264 32 2S 0.19378 -0.19378 -0.19378 -0.10912 -0.02081 33 2PX 0.00400 -0.00400 0.01161 0.08707 0.13116 34 2PY 0.00400 0.01161 -0.00400 0.08707 0.13116 35 2PZ 0.01161 0.00400 0.00400 -0.08707 0.09960 36 3S 0.18836 -0.18836 -0.18836 -0.12177 -0.06141 37 3PX 0.00552 -0.00552 -0.00220 0.02259 0.04215 38 3PY 0.00552 -0.00220 -0.00552 0.02259 0.04215 39 3PZ -0.00220 0.00552 0.00552 -0.02259 0.04725 40 4XX -0.00346 0.00346 0.00450 0.00321 0.00358 41 4YY -0.00346 0.00450 0.00346 0.00321 0.00358 42 4ZZ -0.00450 0.00346 0.00346 0.00321 -0.00281 43 4XY 0.00078 0.00010 0.00010 0.00602 -0.00260 44 4XZ 0.00010 0.00078 -0.00010 -0.00602 -0.00477 45 4YZ 0.00010 -0.00010 0.00078 -0.00602 -0.00477 46 6 H 1S 0.07225 -0.06420 -0.07225 -0.07238 0.02636 47 2S 0.02225 -0.01431 -0.02225 -0.04160 0.01559 48 3PX 0.00457 -0.00354 -0.00396 -0.00179 0.00370 49 3PY -0.00348 0.00384 0.00348 0.00475 0.00285 50 3PZ -0.00396 0.00354 0.00457 0.00179 0.00055 51 7 H 1S 0.06420 -0.07225 -0.07225 -0.07238 -0.13669 52 2S 0.01431 -0.02225 -0.02225 -0.04160 -0.09479 53 3PX 0.00354 -0.00457 -0.00396 -0.00179 -0.00313 54 3PY 0.00354 -0.00396 -0.00457 -0.00179 -0.00313 55 3PZ 0.00384 -0.00348 -0.00348 -0.00475 -0.00231 56 8 H 1S 0.07225 -0.07225 -0.06420 -0.07238 0.02636 57 2S 0.02225 -0.02225 -0.01431 -0.04160 0.01559 58 3PX -0.00348 0.00348 0.00384 0.00475 0.00285 59 3PY 0.00457 -0.00396 -0.00354 -0.00179 0.00370 60 3PZ -0.00396 0.00457 0.00354 0.00179 0.00055 61 9 C 1S 0.10048 -0.10048 0.10048 0.05483 -0.01264 62 2S -0.19378 0.19378 -0.19378 -0.10912 0.02081 63 2PX -0.00400 0.00400 0.01161 0.08707 -0.13116 64 2PY 0.00400 0.01161 0.00400 -0.08707 0.13116 65 2PZ 0.01161 0.00400 -0.00400 0.08707 0.09960 66 3S -0.18836 0.18836 -0.18836 -0.12177 0.06141 67 3PX -0.00552 0.00552 -0.00220 0.02259 -0.04215 68 3PY 0.00552 -0.00220 0.00552 -0.02259 0.04215 69 3PZ -0.00220 0.00552 -0.00552 0.02259 0.04725 70 4XX 0.00346 -0.00346 0.00450 0.00321 -0.00358 71 4YY 0.00346 -0.00450 0.00346 0.00321 -0.00358 72 4ZZ 0.00450 -0.00346 0.00346 0.00321 0.00281 73 4XY 0.00078 0.00010 -0.00010 -0.00602 -0.00260 74 4XZ 0.00010 0.00078 0.00010 0.00602 -0.00477 75 4YZ -0.00010 0.00010 0.00078 -0.00602 0.00477 76 10 H 1S -0.07225 0.07225 -0.06420 -0.07238 -0.02636 77 2S -0.02225 0.02225 -0.01431 -0.04160 -0.01559 78 3PX 0.00348 -0.00348 0.00384 0.00475 -0.00285 79 3PY 0.00457 -0.00396 0.00354 0.00179 0.00370 80 3PZ -0.00396 0.00457 -0.00354 -0.00179 0.00055 81 11 H 1S -0.07225 0.06420 -0.07225 -0.07238 -0.02636 82 2S -0.02225 0.01431 -0.02225 -0.04160 -0.01559 83 3PX -0.00457 0.00354 -0.00396 -0.00179 -0.00370 84 3PY -0.00348 0.00384 -0.00348 -0.00475 0.00285 85 3PZ -0.00396 0.00354 -0.00457 -0.00179 0.00055 86 12 H 1S -0.06420 0.07225 -0.07225 -0.07238 0.13669 87 2S -0.01431 0.02225 -0.02225 -0.04160 0.09479 88 3PX -0.00354 0.00457 -0.00396 -0.00179 0.00313 89 3PY 0.00354 -0.00396 0.00457 0.00179 -0.00313 90 3PZ 0.00384 -0.00348 0.00348 0.00475 -0.00231 91 13 C 1S 0.10048 0.10048 -0.10048 0.05483 -0.01264 92 2S -0.19378 -0.19378 0.19378 -0.10912 0.02081 93 2PX 0.00400 0.00400 0.01161 -0.08707 0.13116 94 2PY -0.00400 0.01161 0.00400 0.08707 -0.13116 95 2PZ 0.01161 -0.00400 0.00400 0.08707 0.09960 96 3S -0.18836 -0.18836 0.18836 -0.12177 0.06141 97 3PX 0.00552 0.00552 -0.00220 -0.02259 0.04215 98 3PY -0.00552 -0.00220 0.00552 0.02259 -0.04215 99 3PZ -0.00220 -0.00552 0.00552 0.02259 0.04725 100 4XX 0.00346 0.00346 -0.00450 0.00321 -0.00358 101 4YY 0.00346 0.00450 -0.00346 0.00321 -0.00358 102 4ZZ 0.00450 0.00346 -0.00346 0.00321 0.00281 103 4XY 0.00078 -0.00010 0.00010 -0.00602 -0.00260 104 4XZ -0.00010 0.00078 0.00010 -0.00602 0.00477 105 4YZ 0.00010 0.00010 0.00078 0.00602 -0.00477 106 14 H 1S -0.06420 -0.07225 0.07225 -0.07238 0.13669 107 2S -0.01431 -0.02225 0.02225 -0.04160 0.09479 108 3PX 0.00354 0.00457 -0.00396 0.00179 -0.00313 109 3PY -0.00354 -0.00396 0.00457 -0.00179 0.00313 110 3PZ 0.00384 0.00348 -0.00348 0.00475 -0.00231 111 15 H 1S -0.07225 -0.07225 0.06420 -0.07238 -0.02636 112 2S -0.02225 -0.02225 0.01431 -0.04160 -0.01559 113 3PX -0.00348 -0.00348 0.00384 -0.00475 0.00285 114 3PY -0.00457 -0.00396 0.00354 -0.00179 -0.00370 115 3PZ -0.00396 -0.00457 0.00354 -0.00179 0.00055 116 16 H 1S -0.07225 -0.06420 0.07225 -0.07238 -0.02636 117 2S -0.02225 -0.01431 0.02225 -0.04160 -0.01559 118 3PX 0.00457 0.00354 -0.00396 0.00179 0.00370 119 3PY 0.00348 0.00384 -0.00348 0.00475 -0.00285 120 3PZ -0.00396 -0.00354 0.00457 -0.00179 0.00055 121 17 P 1S 0.00000 0.00000 0.00000 0.04868 0.00000 122 2S 0.00000 0.00000 0.00000 -0.21781 0.00000 123 2PX 0.00000 0.00000 -0.07492 0.00000 0.00000 124 2PY 0.00000 -0.07492 0.00000 0.00000 0.00000 125 2PZ -0.07492 0.00000 0.00000 0.00000 -0.10872 126 3S 0.00000 0.00000 0.00000 0.50103 0.00000 127 3PX 0.00000 0.00000 0.16751 0.00000 0.00000 128 3PY 0.00000 0.16751 0.00000 0.00000 0.00000 129 3PZ 0.16751 0.00000 0.00000 0.00000 0.27217 130 4S 0.00000 0.00000 0.00000 0.20421 0.00000 131 4PX 0.00000 0.00000 -0.00386 0.00000 0.00000 132 4PY 0.00000 -0.00386 0.00000 0.00000 0.00000 133 4PZ -0.00386 0.00000 0.00000 0.00000 0.14665 134 5XX 0.00000 0.00000 0.00000 -0.00694 0.00000 135 5YY 0.00000 0.00000 0.00000 -0.00694 0.00000 136 5ZZ 0.00000 0.00000 0.00000 -0.00694 0.00000 137 5XY 0.03678 0.00000 0.00000 0.00000 -0.00839 138 5XZ 0.00000 0.03678 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.03678 0.00000 0.00000 16 17 18 19 20 (T2)--O (T2)--O (E)--O (E)--O (T1)--O Eigenvalues -- -0.63370 -0.63370 -0.60222 -0.60222 -0.57874 1 1 C 1S 0.01264 0.01264 0.00000 0.00000 0.00000 2 2S -0.02081 -0.02081 0.00000 0.00000 0.00000 3 2PX 0.09960 -0.13116 0.18251 -0.02869 0.16565 4 2PY -0.13116 0.09960 -0.06640 0.17240 -0.16565 5 2PZ -0.13116 -0.13116 -0.11610 -0.14371 0.00000 6 3S -0.06141 -0.06141 0.00000 0.00000 0.00000 7 3PX 0.04725 -0.04215 0.10612 -0.01668 0.08167 8 3PY -0.04215 0.04725 -0.03861 0.10024 -0.08167 9 3PZ -0.04215 -0.04215 -0.06751 -0.08356 0.00000 10 4XX -0.00281 0.00358 -0.00290 0.00046 -0.00182 11 4YY 0.00358 -0.00281 0.00105 -0.00274 0.00182 12 4ZZ 0.00358 0.00358 0.00184 0.00228 0.00000 13 4XY 0.00477 0.00477 0.00427 0.00529 0.00000 14 4XZ 0.00477 -0.00260 0.00244 -0.00634 0.00808 15 4YZ -0.00260 0.00477 -0.00671 0.00106 -0.00808 16 2 H 1S 0.02636 -0.13669 0.04747 -0.12325 0.12419 17 2S 0.01559 -0.09479 0.02930 -0.07609 0.09010 18 3PX 0.00055 0.00313 0.00154 0.00385 -0.00114 19 3PY -0.00285 -0.00231 0.00015 -0.00038 0.00060 20 3PZ -0.00370 0.00313 -0.00372 0.00182 -0.00410 21 3 H 1S 0.02636 0.02636 0.08300 0.10274 0.00000 22 2S 0.01559 0.01559 0.05124 0.06342 0.00000 23 3PX 0.00055 -0.00370 0.00028 -0.00413 0.00264 24 3PY -0.00370 0.00055 -0.00410 -0.00059 -0.00264 25 3PZ -0.00285 -0.00285 0.00026 0.00032 0.00000 26 4 H 1S -0.13669 0.02636 -0.13048 0.02051 -0.12419 27 2S -0.09479 0.01559 -0.08054 0.01266 -0.09010 28 3PX -0.00231 -0.00285 -0.00040 0.00006 -0.00060 29 3PY 0.00313 0.00055 0.00344 0.00231 0.00114 30 3PZ 0.00313 -0.00370 0.00256 -0.00326 0.00410 31 5 C 1S -0.01264 -0.01264 0.00000 0.00000 0.00000 32 2S 0.02081 0.02081 0.00000 0.00000 0.00000 33 2PX 0.09960 -0.13116 -0.18251 0.02869 -0.16565 34 2PY -0.13116 0.09960 0.06640 -0.17240 0.16565 35 2PZ 0.13116 0.13116 -0.11610 -0.14371 0.00000 36 3S 0.06141 0.06141 0.00000 0.00000 0.00000 37 3PX 0.04725 -0.04215 -0.10612 0.01668 -0.08167 38 3PY -0.04215 0.04725 0.03861 -0.10024 0.08167 39 3PZ 0.04215 0.04215 -0.06751 -0.08356 0.00000 40 4XX 0.00281 -0.00358 -0.00290 0.00046 -0.00182 41 4YY -0.00358 0.00281 0.00105 -0.00274 0.00182 42 4ZZ -0.00358 -0.00358 0.00184 0.00228 0.00000 43 4XY -0.00477 -0.00477 0.00427 0.00529 0.00000 44 4XZ 0.00477 -0.00260 -0.00244 0.00634 -0.00808 45 4YZ -0.00260 0.00477 0.00671 -0.00106 0.00808 46 6 H 1S -0.02636 0.13669 0.04747 -0.12325 0.12419 47 2S -0.01559 0.09479 0.02930 -0.07609 0.09010 48 3PX 0.00055 0.00313 -0.00154 -0.00385 0.00114 49 3PY -0.00285 -0.00231 -0.00015 0.00038 -0.00060 50 3PZ 0.00370 -0.00313 -0.00372 0.00182 -0.00410 51 7 H 1S -0.02636 -0.02636 0.08300 0.10274 0.00000 52 2S -0.01559 -0.01559 0.05124 0.06342 0.00000 53 3PX 0.00055 -0.00370 -0.00028 0.00413 -0.00264 54 3PY -0.00370 0.00055 0.00410 0.00059 0.00264 55 3PZ 0.00285 0.00285 0.00026 0.00032 0.00000 56 8 H 1S 0.13669 -0.02636 -0.13048 0.02051 -0.12419 57 2S 0.09479 -0.01559 -0.08054 0.01266 -0.09010 58 3PX -0.00231 -0.00285 0.00040 -0.00006 0.00060 59 3PY 0.00313 0.00055 -0.00344 -0.00231 -0.00114 60 3PZ -0.00313 0.00370 0.00256 -0.00326 0.00410 61 9 C 1S -0.01264 0.01264 0.00000 0.00000 0.00000 62 2S 0.02081 -0.02081 0.00000 0.00000 0.00000 63 2PX 0.09960 0.13116 -0.18251 0.02869 0.16565 64 2PY 0.13116 0.09960 -0.06640 0.17240 0.16565 65 2PZ -0.13116 0.13116 0.11610 0.14371 0.00000 66 3S 0.06141 -0.06141 0.00000 0.00000 0.00000 67 3PX 0.04725 0.04215 -0.10612 0.01668 0.08167 68 3PY 0.04215 0.04725 -0.03861 0.10024 0.08167 69 3PZ -0.04215 0.04215 0.06751 0.08356 0.00000 70 4XX 0.00281 0.00358 -0.00290 0.00046 0.00182 71 4YY -0.00358 -0.00281 0.00105 -0.00274 -0.00182 72 4ZZ -0.00358 0.00358 0.00184 0.00228 0.00000 73 4XY 0.00477 -0.00477 -0.00427 -0.00529 0.00000 74 4XZ -0.00477 -0.00260 0.00244 -0.00634 -0.00808 75 4YZ -0.00260 -0.00477 0.00671 -0.00106 -0.00808 76 10 H 1S 0.13669 0.02636 -0.13048 0.02051 0.12419 77 2S 0.09479 0.01559 -0.08054 0.01266 0.09010 78 3PX -0.00231 0.00285 0.00040 -0.00006 -0.00060 79 3PY -0.00313 0.00055 0.00344 0.00231 -0.00114 80 3PZ 0.00313 0.00370 -0.00256 0.00326 0.00410 81 11 H 1S -0.02636 -0.13669 0.04747 -0.12325 -0.12419 82 2S -0.01559 -0.09479 0.02930 -0.07609 -0.09010 83 3PX 0.00055 -0.00313 -0.00154 -0.00385 -0.00114 84 3PY 0.00285 -0.00231 0.00015 -0.00038 -0.00060 85 3PZ -0.00370 -0.00313 0.00372 -0.00182 -0.00410 86 12 H 1S -0.02636 0.02636 0.08300 0.10274 0.00000 87 2S -0.01559 0.01559 0.05124 0.06342 0.00000 88 3PX 0.00055 0.00370 -0.00028 0.00413 0.00264 89 3PY 0.00370 0.00055 -0.00410 -0.00059 0.00264 90 3PZ -0.00285 0.00285 -0.00026 -0.00032 0.00000 91 13 C 1S 0.01264 -0.01264 0.00000 0.00000 0.00000 92 2S -0.02081 0.02081 0.00000 0.00000 0.00000 93 2PX 0.09960 0.13116 0.18251 -0.02869 -0.16565 94 2PY 0.13116 0.09960 0.06640 -0.17240 -0.16565 95 2PZ 0.13116 -0.13116 0.11610 0.14371 0.00000 96 3S -0.06141 0.06141 0.00000 0.00000 0.00000 97 3PX 0.04725 0.04215 0.10612 -0.01668 -0.08167 98 3PY 0.04215 0.04725 0.03861 -0.10024 -0.08167 99 3PZ 0.04215 -0.04215 0.06751 0.08356 0.00000 100 4XX -0.00281 -0.00358 -0.00290 0.00046 0.00182 101 4YY 0.00358 0.00281 0.00105 -0.00274 -0.00182 102 4ZZ 0.00358 -0.00358 0.00184 0.00228 0.00000 103 4XY -0.00477 0.00477 -0.00427 -0.00529 0.00000 104 4XZ -0.00477 -0.00260 -0.00244 0.00634 0.00808 105 4YZ -0.00260 -0.00477 -0.00671 0.00106 0.00808 106 14 H 1S 0.02636 -0.02636 0.08300 0.10274 0.00000 107 2S 0.01559 -0.01559 0.05124 0.06342 0.00000 108 3PX 0.00055 0.00370 0.00028 -0.00413 -0.00264 109 3PY 0.00370 0.00055 0.00410 0.00059 -0.00264 110 3PZ 0.00285 -0.00285 -0.00026 -0.00032 0.00000 111 15 H 1S -0.13669 -0.02636 -0.13048 0.02051 0.12419 112 2S -0.09479 -0.01559 -0.08054 0.01266 0.09010 113 3PX -0.00231 0.00285 -0.00040 0.00006 0.00060 114 3PY -0.00313 0.00055 -0.00344 -0.00231 0.00114 115 3PZ -0.00313 -0.00370 -0.00256 0.00326 0.00410 116 16 H 1S 0.02636 0.13669 0.04747 -0.12325 -0.12419 117 2S 0.01559 0.09479 0.02930 -0.07609 -0.09010 118 3PX 0.00055 -0.00313 0.00154 0.00385 0.00114 119 3PY 0.00285 -0.00231 -0.00015 0.00038 0.00060 120 3PZ 0.00370 0.00313 0.00372 -0.00182 -0.00410 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.10872 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.10872 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.27217 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.27217 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.14665 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.14665 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.05134 -0.00807 0.00000 135 5YY 0.00000 0.00000 -0.01868 0.04850 0.00000 136 5ZZ 0.00000 0.00000 -0.03266 -0.04042 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00839 0.00000 0.00000 0.00000 139 5YZ -0.00839 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--O (T1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 1 1 C 1S 0.00000 0.00000 -0.00876 -0.00876 -0.00876 2 2S 0.00000 0.00000 0.01559 0.01559 0.01559 3 2PX 0.16565 0.00000 -0.07387 -0.21566 -0.07387 4 2PY 0.00000 0.16565 -0.21566 -0.07387 -0.07387 5 2PZ -0.16565 -0.16565 -0.07387 -0.07387 -0.21566 6 3S 0.00000 0.00000 0.06328 0.06328 0.06328 7 3PX 0.08167 0.00000 -0.04541 -0.10434 -0.04541 8 3PY 0.00000 0.08167 -0.10434 -0.04541 -0.04541 9 3PZ -0.08167 -0.08167 -0.04541 -0.04541 -0.10434 10 4XX -0.00182 0.00000 0.00055 -0.00122 0.00055 11 4YY 0.00000 -0.00182 -0.00122 0.00055 0.00055 12 4ZZ 0.00182 0.00182 0.00055 0.00055 -0.00122 13 4XY 0.00808 0.00808 0.00172 0.00172 0.01232 14 4XZ 0.00000 -0.00808 0.01232 0.00172 0.00172 15 4YZ -0.00808 0.00000 0.00172 0.01232 0.00172 16 2 H 1S 0.00000 -0.12419 0.03851 -0.08077 -0.08077 17 2S 0.00000 -0.09010 0.03605 -0.07438 -0.07438 18 3PX 0.00264 0.00410 -0.00237 -0.00175 0.00087 19 3PY 0.00000 -0.00060 -0.00312 -0.00399 -0.00399 20 3PZ -0.00264 0.00114 -0.00237 0.00087 -0.00175 21 3 H 1S 0.12419 0.12419 -0.08077 -0.08077 0.03851 22 2S 0.09010 0.09010 -0.07438 -0.07438 0.03605 23 3PX -0.00114 -0.00410 0.00087 -0.00175 -0.00237 24 3PY -0.00410 -0.00114 -0.00175 0.00087 -0.00237 25 3PZ 0.00060 0.00060 -0.00399 -0.00399 -0.00312 26 4 H 1S -0.12419 0.00000 -0.08077 0.03851 -0.08077 27 2S -0.09010 0.00000 -0.07438 0.03605 -0.07438 28 3PX -0.00060 0.00000 -0.00399 -0.00312 -0.00399 29 3PY 0.00410 0.00264 -0.00175 -0.00237 0.00087 30 3PZ 0.00114 -0.00264 0.00087 -0.00237 -0.00175 31 5 C 1S 0.00000 0.00000 0.00876 0.00876 -0.00876 32 2S 0.00000 0.00000 -0.01559 -0.01559 0.01559 33 2PX 0.16565 0.00000 -0.07387 -0.21566 0.07387 34 2PY 0.00000 0.16565 -0.21566 -0.07387 0.07387 35 2PZ 0.16565 0.16565 0.07387 0.07387 -0.21566 36 3S 0.00000 0.00000 -0.06328 -0.06328 0.06328 37 3PX 0.08167 0.00000 -0.04541 -0.10434 0.04541 38 3PY 0.00000 0.08167 -0.10434 -0.04541 0.04541 39 3PZ 0.08167 0.08167 0.04541 0.04541 -0.10434 40 4XX 0.00182 0.00000 -0.00055 0.00122 0.00055 41 4YY 0.00000 0.00182 0.00122 -0.00055 0.00055 42 4ZZ -0.00182 -0.00182 -0.00055 -0.00055 -0.00122 43 4XY -0.00808 -0.00808 -0.00172 -0.00172 0.01232 44 4XZ 0.00000 -0.00808 0.01232 0.00172 -0.00172 45 4YZ -0.00808 0.00000 0.00172 0.01232 -0.00172 46 6 H 1S 0.00000 0.12419 -0.03851 0.08077 -0.08077 47 2S 0.00000 0.09010 -0.03605 0.07438 -0.07438 48 3PX 0.00264 0.00410 -0.00237 -0.00175 -0.00087 49 3PY 0.00000 -0.00060 -0.00312 -0.00399 0.00399 50 3PZ 0.00264 -0.00114 0.00237 -0.00087 -0.00175 51 7 H 1S -0.12419 -0.12419 0.08077 0.08077 0.03851 52 2S -0.09010 -0.09010 0.07438 0.07438 0.03605 53 3PX -0.00114 -0.00410 0.00087 -0.00175 0.00237 54 3PY -0.00410 -0.00114 -0.00175 0.00087 0.00237 55 3PZ -0.00060 -0.00060 0.00399 0.00399 -0.00312 56 8 H 1S 0.12419 0.00000 0.08077 -0.03851 -0.08077 57 2S 0.09010 0.00000 0.07438 -0.03605 -0.07438 58 3PX -0.00060 0.00000 -0.00399 -0.00312 0.00399 59 3PY 0.00410 0.00264 -0.00175 -0.00237 -0.00087 60 3PZ -0.00114 0.00264 -0.00087 0.00237 -0.00175 61 9 C 1S 0.00000 0.00000 -0.00876 0.00876 0.00876 62 2S 0.00000 0.00000 0.01559 -0.01559 -0.01559 63 2PX -0.16565 0.00000 0.07387 -0.21566 -0.07387 64 2PY 0.00000 -0.16565 -0.21566 0.07387 0.07387 65 2PZ 0.16565 -0.16565 0.07387 -0.07387 -0.21566 66 3S 0.00000 0.00000 0.06328 -0.06328 -0.06328 67 3PX -0.08167 0.00000 0.04541 -0.10434 -0.04541 68 3PY 0.00000 -0.08167 -0.10434 0.04541 0.04541 69 3PZ 0.08167 -0.08167 0.04541 -0.04541 -0.10434 70 4XX -0.00182 0.00000 0.00055 0.00122 -0.00055 71 4YY 0.00000 0.00182 -0.00122 -0.00055 -0.00055 72 4ZZ 0.00182 -0.00182 0.00055 -0.00055 0.00122 73 4XY -0.00808 0.00808 -0.00172 0.00172 0.01232 74 4XZ 0.00000 0.00808 0.01232 -0.00172 -0.00172 75 4YZ 0.00808 0.00000 -0.00172 0.01232 0.00172 76 10 H 1S -0.12419 0.00000 -0.08077 -0.03851 0.08077 77 2S -0.09010 0.00000 -0.07438 -0.03605 0.07438 78 3PX 0.00060 0.00000 0.00399 -0.00312 -0.00399 79 3PY 0.00410 -0.00264 -0.00175 0.00237 -0.00087 80 3PZ -0.00114 -0.00264 -0.00087 -0.00237 -0.00175 81 11 H 1S 0.00000 0.12419 0.03851 0.08077 0.08077 82 2S 0.00000 0.09010 0.03605 0.07438 0.07438 83 3PX -0.00264 0.00410 0.00237 -0.00175 0.00087 84 3PY 0.00000 0.00060 -0.00312 0.00399 0.00399 85 3PZ 0.00264 0.00114 0.00237 0.00087 -0.00175 86 12 H 1S 0.12419 -0.12419 -0.08077 0.08077 -0.03851 87 2S 0.09010 -0.09010 -0.07438 0.07438 -0.03605 88 3PX 0.00114 -0.00410 -0.00087 -0.00175 -0.00237 89 3PY -0.00410 0.00114 -0.00175 -0.00087 0.00237 90 3PZ -0.00060 0.00060 0.00399 -0.00399 -0.00312 91 13 C 1S 0.00000 0.00000 0.00876 -0.00876 0.00876 92 2S 0.00000 0.00000 -0.01559 0.01559 -0.01559 93 2PX -0.16565 0.00000 0.07387 -0.21566 0.07387 94 2PY 0.00000 -0.16565 -0.21566 0.07387 -0.07387 95 2PZ -0.16565 0.16565 -0.07387 0.07387 -0.21566 96 3S 0.00000 0.00000 -0.06328 0.06328 -0.06328 97 3PX -0.08167 0.00000 0.04541 -0.10434 0.04541 98 3PY 0.00000 -0.08167 -0.10434 0.04541 -0.04541 99 3PZ -0.08167 0.08167 -0.04541 0.04541 -0.10434 100 4XX 0.00182 0.00000 -0.00055 -0.00122 -0.00055 101 4YY 0.00000 -0.00182 0.00122 0.00055 -0.00055 102 4ZZ -0.00182 0.00182 -0.00055 0.00055 0.00122 103 4XY 0.00808 -0.00808 0.00172 -0.00172 0.01232 104 4XZ 0.00000 0.00808 0.01232 -0.00172 0.00172 105 4YZ 0.00808 0.00000 -0.00172 0.01232 -0.00172 106 14 H 1S -0.12419 0.12419 0.08077 -0.08077 -0.03851 107 2S -0.09010 0.09010 0.07438 -0.07438 -0.03605 108 3PX 0.00114 -0.00410 -0.00087 -0.00175 0.00237 109 3PY -0.00410 0.00114 -0.00175 -0.00087 -0.00237 110 3PZ 0.00060 -0.00060 -0.00399 0.00399 -0.00312 111 15 H 1S 0.12419 0.00000 0.08077 0.03851 0.08077 112 2S 0.09010 0.00000 0.07438 0.03605 0.07438 113 3PX 0.00060 0.00000 0.00399 -0.00312 0.00399 114 3PY 0.00410 -0.00264 -0.00175 0.00237 0.00087 115 3PZ 0.00114 0.00264 0.00087 0.00237 -0.00175 116 16 H 1S 0.00000 -0.12419 -0.03851 -0.08077 0.08077 117 2S 0.00000 -0.09010 -0.03605 -0.07438 0.07438 118 3PX -0.00264 0.00410 0.00237 -0.00175 -0.00087 119 3PY 0.00000 0.00060 -0.00312 0.00399 -0.00399 120 3PZ -0.00264 -0.00114 -0.00237 -0.00087 -0.00175 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.14755 0.00000 124 2PY 0.00000 0.00000 -0.14755 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14755 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39011 0.00000 128 3PY 0.00000 0.00000 0.39011 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.39011 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.01324 0.00000 132 4PY 0.00000 0.00000 0.01324 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.01324 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.07996 138 5XZ 0.00000 0.00000 0.07996 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.07996 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (A1)--V (A1)--V Eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10152 -0.05117 1 1 C 1S 0.05502 0.05502 0.05502 -0.07560 0.05347 2 2S -0.08392 -0.08392 -0.08392 0.10057 -0.10112 3 2PX 0.07401 0.07401 0.07152 0.02236 0.14416 4 2PY 0.07152 0.07401 0.07401 0.02236 0.14416 5 2PZ 0.07401 0.07152 0.07401 0.02236 0.14416 6 3S -0.69517 -0.69517 -0.69517 1.12548 -0.40342 7 3PX 0.14177 0.14177 0.19625 0.11168 0.32651 8 3PY 0.19625 0.14177 0.14177 0.11168 0.32651 9 3PZ 0.14177 0.19625 0.14177 0.11168 0.32651 10 4XX 0.01529 0.01529 -0.01298 -0.00596 0.00430 11 4YY -0.01298 0.01529 0.01529 -0.00596 0.00430 12 4ZZ 0.01529 -0.01298 0.01529 -0.00596 0.00430 13 4XY -0.00841 0.01714 -0.00841 0.00456 0.01020 14 4XZ 0.01714 -0.00841 -0.00841 0.00456 0.01020 15 4YZ -0.00841 -0.00841 0.01714 0.00456 0.01020 16 2 H 1S 0.09729 -0.03428 -0.03428 -0.01448 -0.00274 17 2S 0.38170 -0.06697 -0.06697 -0.48526 -0.06460 18 3PX 0.00554 0.00043 0.00137 0.00015 0.00599 19 3PY 0.00466 -0.00248 -0.00248 0.00479 0.00576 20 3PZ 0.00554 0.00137 0.00043 0.00015 0.00599 21 3 H 1S -0.03428 0.09729 -0.03428 -0.01448 -0.00274 22 2S -0.06697 0.38170 -0.06697 -0.48526 -0.06460 23 3PX 0.00043 0.00554 0.00137 0.00015 0.00599 24 3PY 0.00137 0.00554 0.00043 0.00015 0.00599 25 3PZ -0.00248 0.00466 -0.00248 0.00479 0.00576 26 4 H 1S -0.03428 -0.03428 0.09729 -0.01448 -0.00274 27 2S -0.06697 -0.06697 0.38170 -0.48526 -0.06460 28 3PX -0.00248 -0.00248 0.00466 0.00479 0.00576 29 3PY 0.00137 0.00043 0.00554 0.00015 0.00599 30 3PZ 0.00043 0.00137 0.00554 0.00015 0.00599 31 5 C 1S -0.05502 0.05502 -0.05502 -0.07560 0.05347 32 2S 0.08392 -0.08392 0.08392 0.10057 -0.10112 33 2PX 0.07401 -0.07401 0.07152 -0.02236 -0.14416 34 2PY 0.07152 -0.07401 0.07401 -0.02236 -0.14416 35 2PZ -0.07401 0.07152 -0.07401 0.02236 0.14416 36 3S 0.69517 -0.69517 0.69517 1.12548 -0.40342 37 3PX 0.14177 -0.14177 0.19625 -0.11168 -0.32651 38 3PY 0.19625 -0.14177 0.14177 -0.11168 -0.32651 39 3PZ -0.14177 0.19625 -0.14177 0.11168 0.32651 40 4XX -0.01529 0.01529 0.01298 -0.00596 0.00430 41 4YY 0.01298 0.01529 -0.01529 -0.00596 0.00430 42 4ZZ -0.01529 -0.01298 -0.01529 -0.00596 0.00430 43 4XY 0.00841 0.01714 0.00841 0.00456 0.01020 44 4XZ 0.01714 0.00841 -0.00841 -0.00456 -0.01020 45 4YZ -0.00841 0.00841 0.01714 -0.00456 -0.01020 46 6 H 1S -0.09729 -0.03428 0.03428 -0.01448 -0.00274 47 2S -0.38170 -0.06697 0.06697 -0.48526 -0.06460 48 3PX 0.00554 -0.00043 0.00137 -0.00015 -0.00599 49 3PY 0.00466 0.00248 -0.00248 -0.00479 -0.00576 50 3PZ -0.00554 0.00137 -0.00043 0.00015 0.00599 51 7 H 1S 0.03428 0.09729 0.03428 -0.01448 -0.00274 52 2S 0.06697 0.38170 0.06697 -0.48526 -0.06460 53 3PX 0.00043 -0.00554 0.00137 -0.00015 -0.00599 54 3PY 0.00137 -0.00554 0.00043 -0.00015 -0.00599 55 3PZ 0.00248 0.00466 0.00248 0.00479 0.00576 56 8 H 1S 0.03428 -0.03428 -0.09729 -0.01448 -0.00274 57 2S 0.06697 -0.06697 -0.38170 -0.48526 -0.06460 58 3PX -0.00248 0.00248 0.00466 -0.00479 -0.00576 59 3PY 0.00137 -0.00043 0.00554 -0.00015 -0.00599 60 3PZ -0.00043 0.00137 -0.00554 0.00015 0.00599 61 9 C 1S 0.05502 -0.05502 -0.05502 -0.07560 0.05347 62 2S -0.08392 0.08392 0.08392 0.10057 -0.10112 63 2PX -0.07401 0.07401 0.07152 -0.02236 -0.14416 64 2PY 0.07152 -0.07401 -0.07401 0.02236 0.14416 65 2PZ -0.07401 0.07152 0.07401 -0.02236 -0.14416 66 3S -0.69517 0.69517 0.69517 1.12548 -0.40342 67 3PX -0.14177 0.14177 0.19625 -0.11168 -0.32651 68 3PY 0.19625 -0.14177 -0.14177 0.11168 0.32651 69 3PZ -0.14177 0.19625 0.14177 -0.11168 -0.32651 70 4XX 0.01529 -0.01529 0.01298 -0.00596 0.00430 71 4YY -0.01298 -0.01529 -0.01529 -0.00596 0.00430 72 4ZZ 0.01529 0.01298 -0.01529 -0.00596 0.00430 73 4XY 0.00841 0.01714 -0.00841 -0.00456 -0.01020 74 4XZ 0.01714 0.00841 0.00841 0.00456 0.01020 75 4YZ 0.00841 -0.00841 0.01714 -0.00456 -0.01020 76 10 H 1S -0.03428 0.03428 -0.09729 -0.01448 -0.00274 77 2S -0.06697 0.06697 -0.38170 -0.48526 -0.06460 78 3PX 0.00248 -0.00248 0.00466 -0.00479 -0.00576 79 3PY 0.00137 -0.00043 -0.00554 0.00015 0.00599 80 3PZ -0.00043 0.00137 0.00554 -0.00015 -0.00599 81 11 H 1S 0.09729 0.03428 0.03428 -0.01448 -0.00274 82 2S 0.38170 0.06697 0.06697 -0.48526 -0.06460 83 3PX -0.00554 0.00043 0.00137 -0.00015 -0.00599 84 3PY 0.00466 0.00248 0.00248 0.00479 0.00576 85 3PZ -0.00554 0.00137 0.00043 -0.00015 -0.00599 86 12 H 1S -0.03428 -0.09729 0.03428 -0.01448 -0.00274 87 2S -0.06697 -0.38170 0.06697 -0.48526 -0.06460 88 3PX -0.00043 0.00554 0.00137 -0.00015 -0.00599 89 3PY 0.00137 -0.00554 -0.00043 0.00015 0.00599 90 3PZ 0.00248 0.00466 -0.00248 -0.00479 -0.00576 91 13 C 1S -0.05502 -0.05502 0.05502 -0.07560 0.05347 92 2S 0.08392 0.08392 -0.08392 0.10057 -0.10112 93 2PX -0.07401 -0.07401 0.07152 0.02236 0.14416 94 2PY 0.07152 0.07401 -0.07401 -0.02236 -0.14416 95 2PZ 0.07401 0.07152 -0.07401 -0.02236 -0.14416 96 3S 0.69517 0.69517 -0.69517 1.12548 -0.40342 97 3PX -0.14177 -0.14177 0.19625 0.11168 0.32651 98 3PY 0.19625 0.14177 -0.14177 -0.11168 -0.32651 99 3PZ 0.14177 0.19625 -0.14177 -0.11168 -0.32651 100 4XX -0.01529 -0.01529 -0.01298 -0.00596 0.00430 101 4YY 0.01298 -0.01529 0.01529 -0.00596 0.00430 102 4ZZ -0.01529 0.01298 0.01529 -0.00596 0.00430 103 4XY -0.00841 0.01714 0.00841 -0.00456 -0.01020 104 4XZ 0.01714 -0.00841 0.00841 -0.00456 -0.01020 105 4YZ 0.00841 0.00841 0.01714 0.00456 0.01020 106 14 H 1S 0.03428 -0.09729 -0.03428 -0.01448 -0.00274 107 2S 0.06697 -0.38170 -0.06697 -0.48526 -0.06460 108 3PX -0.00043 -0.00554 0.00137 0.00015 0.00599 109 3PY 0.00137 0.00554 -0.00043 -0.00015 -0.00599 110 3PZ -0.00248 0.00466 0.00248 -0.00479 -0.00576 111 15 H 1S 0.03428 0.03428 0.09729 -0.01448 -0.00274 112 2S 0.06697 0.06697 0.38170 -0.48526 -0.06460 113 3PX 0.00248 0.00248 0.00466 0.00479 0.00576 114 3PY 0.00137 0.00043 -0.00554 -0.00015 -0.00599 115 3PZ 0.00043 0.00137 -0.00554 -0.00015 -0.00599 116 16 H 1S -0.09729 0.03428 -0.03428 -0.01448 -0.00274 117 2S -0.38170 0.06697 -0.06697 -0.48526 -0.06460 118 3PX -0.00554 -0.00043 0.00137 0.00015 0.00599 119 3PY 0.00466 -0.00248 0.00248 -0.00479 -0.00576 120 3PZ 0.00554 0.00137 -0.00043 -0.00015 -0.00599 121 17 P 1S 0.00000 0.00000 0.00000 0.00696 0.06542 122 2S 0.00000 0.00000 0.00000 0.02002 -0.24747 123 2PX 0.00000 0.00000 -0.15504 0.00000 0.00000 124 2PY -0.15504 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.15504 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.25394 0.94189 127 3PX 0.00000 0.00000 0.47397 0.00000 0.00000 128 3PY 0.47397 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.47397 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 -0.61299 1.50706 131 4PX 0.00000 0.00000 1.24749 0.00000 0.00000 132 4PY 1.24749 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 1.24749 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00552 0.01359 135 5YY 0.00000 0.00000 0.00000 0.00552 0.01359 136 5ZZ 0.00000 0.00000 0.00000 0.00552 0.01359 137 5XY 0.00000 -0.17617 0.00000 0.00000 0.00000 138 5XZ -0.17617 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 -0.17617 0.00000 0.00000 31 32 33 34 35 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.04130 -0.04130 -0.03823 -0.03823 -0.03823 1 1 C 1S 0.00000 0.00000 0.03558 0.03558 0.03558 2 2S 0.00000 0.00000 -0.01332 -0.01332 -0.01332 3 2PX -0.05720 -0.06686 0.03718 0.03718 -0.19323 4 2PY -0.02930 0.08296 -0.19323 0.03718 0.03718 5 2PZ 0.08650 -0.01611 0.03718 -0.19323 0.03718 6 3S 0.00000 0.00000 -0.74416 -0.74416 -0.74416 7 3PX -0.34143 -0.39909 0.26303 0.26303 -0.52775 8 3PY -0.17491 0.49523 -0.52775 0.26303 0.26303 9 3PZ 0.51634 -0.09614 0.26303 -0.52775 0.26303 10 4XX 0.00721 0.00843 0.00863 0.00863 0.00285 11 4YY 0.00369 -0.01046 0.00285 0.00863 0.00863 12 4ZZ -0.01091 0.00203 0.00863 0.00285 0.00863 13 4XY 0.02377 -0.00443 -0.00160 -0.00460 -0.00160 14 4XZ -0.00805 0.02280 -0.00460 -0.00160 -0.00160 15 4YZ -0.01572 -0.01837 -0.00160 -0.00160 -0.00460 16 2 H 1S -0.04166 0.11794 -0.00138 0.02401 0.02401 17 2S -0.25838 0.73155 -0.46321 0.53435 0.53435 18 3PX -0.00284 0.00136 0.00177 0.00174 -0.00228 19 3PY -0.00055 0.00155 0.00100 -0.00660 -0.00660 20 3PZ 0.00136 0.00284 0.00177 -0.00228 0.00174 21 3 H 1S 0.12297 -0.02290 0.02401 -0.00138 0.02401 22 2S 0.76273 -0.14202 0.53435 -0.46321 0.53435 23 3PX 0.00178 -0.00260 0.00174 0.00177 -0.00228 24 3PY 0.00260 0.00178 -0.00228 0.00177 0.00174 25 3PZ 0.00162 -0.00030 -0.00660 0.00100 -0.00660 26 4 H 1S -0.08131 -0.09505 0.02401 0.02401 -0.00138 27 2S -0.50436 -0.58954 0.53435 0.53435 -0.46321 28 3PX -0.00107 -0.00125 -0.00660 -0.00660 0.00100 29 3PY -0.00314 -0.00024 -0.00228 0.00174 0.00177 30 3PZ 0.00024 -0.00314 0.00174 -0.00228 0.00177 31 5 C 1S 0.00000 0.00000 -0.03558 0.03558 -0.03558 32 2S 0.00000 0.00000 0.01332 -0.01332 0.01332 33 2PX 0.05720 0.06686 0.03718 -0.03718 -0.19323 34 2PY 0.02930 -0.08296 -0.19323 -0.03718 0.03718 35 2PZ 0.08650 -0.01611 -0.03718 -0.19323 -0.03718 36 3S 0.00000 0.00000 0.74416 -0.74416 0.74416 37 3PX 0.34143 0.39909 0.26303 -0.26303 -0.52775 38 3PY 0.17491 -0.49523 -0.52775 -0.26303 0.26303 39 3PZ 0.51634 -0.09614 -0.26303 -0.52775 -0.26303 40 4XX 0.00721 0.00843 -0.00863 0.00863 -0.00285 41 4YY 0.00369 -0.01046 -0.00285 0.00863 -0.00863 42 4ZZ -0.01091 0.00203 -0.00863 0.00285 -0.00863 43 4XY 0.02377 -0.00443 0.00160 -0.00460 0.00160 44 4XZ 0.00805 -0.02280 -0.00460 0.00160 -0.00160 45 4YZ 0.01572 0.01837 -0.00160 0.00160 -0.00460 46 6 H 1S -0.04166 0.11794 0.00138 0.02401 -0.02401 47 2S -0.25838 0.73155 0.46321 0.53435 -0.53435 48 3PX 0.00284 -0.00136 0.00177 -0.00174 -0.00228 49 3PY 0.00055 -0.00155 0.00100 0.00660 -0.00660 50 3PZ 0.00136 0.00284 -0.00177 -0.00228 -0.00174 51 7 H 1S 0.12297 -0.02290 -0.02401 -0.00138 -0.02401 52 2S 0.76273 -0.14202 -0.53435 -0.46321 -0.53435 53 3PX -0.00178 0.00260 0.00174 -0.00177 -0.00228 54 3PY -0.00260 -0.00178 -0.00228 -0.00177 0.00174 55 3PZ 0.00162 -0.00030 0.00660 0.00100 0.00660 56 8 H 1S -0.08131 -0.09505 -0.02401 0.02401 0.00138 57 2S -0.50436 -0.58954 -0.53435 0.53435 0.46321 58 3PX 0.00107 0.00125 -0.00660 0.00660 0.00100 59 3PY 0.00314 0.00024 -0.00228 -0.00174 0.00177 60 3PZ 0.00024 -0.00314 -0.00174 -0.00228 -0.00177 61 9 C 1S 0.00000 0.00000 0.03558 -0.03558 -0.03558 62 2S 0.00000 0.00000 -0.01332 0.01332 0.01332 63 2PX 0.05720 0.06686 -0.03718 0.03718 -0.19323 64 2PY -0.02930 0.08296 -0.19323 -0.03718 -0.03718 65 2PZ -0.08650 0.01611 -0.03718 -0.19323 0.03718 66 3S 0.00000 0.00000 -0.74416 0.74416 0.74416 67 3PX 0.34143 0.39909 -0.26303 0.26303 -0.52775 68 3PY -0.17491 0.49523 -0.52775 -0.26303 -0.26303 69 3PZ -0.51634 0.09614 -0.26303 -0.52775 0.26303 70 4XX 0.00721 0.00843 0.00863 -0.00863 -0.00285 71 4YY 0.00369 -0.01046 0.00285 -0.00863 -0.00863 72 4ZZ -0.01091 0.00203 0.00863 -0.00285 -0.00863 73 4XY -0.02377 0.00443 0.00160 -0.00460 -0.00160 74 4XZ -0.00805 0.02280 -0.00460 0.00160 0.00160 75 4YZ 0.01572 0.01837 0.00160 -0.00160 -0.00460 76 10 H 1S -0.08131 -0.09505 0.02401 -0.02401 0.00138 77 2S -0.50436 -0.58954 0.53435 -0.53435 0.46321 78 3PX 0.00107 0.00125 0.00660 -0.00660 0.00100 79 3PY -0.00314 -0.00024 -0.00228 -0.00174 -0.00177 80 3PZ -0.00024 0.00314 -0.00174 -0.00228 0.00177 81 11 H 1S -0.04166 0.11794 -0.00138 -0.02401 -0.02401 82 2S -0.25838 0.73155 -0.46321 -0.53435 -0.53435 83 3PX 0.00284 -0.00136 -0.00177 0.00174 -0.00228 84 3PY -0.00055 0.00155 0.00100 0.00660 0.00660 85 3PZ -0.00136 -0.00284 -0.00177 -0.00228 0.00174 86 12 H 1S 0.12297 -0.02290 0.02401 0.00138 -0.02401 87 2S 0.76273 -0.14202 0.53435 0.46321 -0.53435 88 3PX -0.00178 0.00260 -0.00174 0.00177 -0.00228 89 3PY 0.00260 0.00178 -0.00228 -0.00177 -0.00174 90 3PZ -0.00162 0.00030 0.00660 0.00100 -0.00660 91 13 C 1S 0.00000 0.00000 -0.03558 -0.03558 0.03558 92 2S 0.00000 0.00000 0.01332 0.01332 -0.01332 93 2PX -0.05720 -0.06686 -0.03718 -0.03718 -0.19323 94 2PY 0.02930 -0.08296 -0.19323 0.03718 -0.03718 95 2PZ -0.08650 0.01611 0.03718 -0.19323 -0.03718 96 3S 0.00000 0.00000 0.74416 0.74416 -0.74416 97 3PX -0.34143 -0.39909 -0.26303 -0.26303 -0.52775 98 3PY 0.17491 -0.49523 -0.52775 0.26303 -0.26303 99 3PZ -0.51634 0.09614 0.26303 -0.52775 -0.26303 100 4XX 0.00721 0.00843 -0.00863 -0.00863 0.00285 101 4YY 0.00369 -0.01046 -0.00285 -0.00863 0.00863 102 4ZZ -0.01091 0.00203 -0.00863 -0.00285 0.00863 103 4XY -0.02377 0.00443 -0.00160 -0.00460 0.00160 104 4XZ 0.00805 -0.02280 -0.00460 -0.00160 0.00160 105 4YZ -0.01572 -0.01837 0.00160 0.00160 -0.00460 106 14 H 1S 0.12297 -0.02290 -0.02401 0.00138 0.02401 107 2S 0.76273 -0.14202 -0.53435 0.46321 0.53435 108 3PX 0.00178 -0.00260 -0.00174 -0.00177 -0.00228 109 3PY -0.00260 -0.00178 -0.00228 0.00177 -0.00174 110 3PZ -0.00162 0.00030 -0.00660 0.00100 0.00660 111 15 H 1S -0.08131 -0.09505 -0.02401 -0.02401 -0.00138 112 2S -0.50436 -0.58954 -0.53435 -0.53435 -0.46321 113 3PX -0.00107 -0.00125 0.00660 0.00660 0.00100 114 3PY 0.00314 0.00024 -0.00228 0.00174 -0.00177 115 3PZ -0.00024 0.00314 0.00174 -0.00228 -0.00177 116 16 H 1S -0.04166 0.11794 0.00138 -0.02401 0.02401 117 2S -0.25838 0.73155 0.46321 -0.53435 0.53435 118 3PX -0.00284 0.00136 -0.00177 -0.00174 -0.00228 119 3PY 0.00055 -0.00155 0.00100 -0.00660 0.00660 120 3PZ -0.00136 -0.00284 0.00177 -0.00228 -0.00174 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.01123 124 2PY 0.00000 0.00000 0.01123 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.01123 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.07139 128 3PY 0.00000 0.00000 -0.07139 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.07139 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 1.04268 132 4PY 0.00000 0.00000 1.04268 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 1.04268 0.00000 134 5XX -0.12147 -0.14198 0.00000 0.00000 0.00000 135 5YY -0.06223 0.17619 0.00000 0.00000 0.00000 136 5ZZ 0.18370 -0.03420 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00568 0.00000 138 5XZ 0.00000 0.00000 0.00568 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00568 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 1 1 C 1S -0.04036 -0.04036 -0.04036 0.00000 0.00000 2 2S 0.07182 0.07182 0.07182 0.00000 0.00000 3 2PX 0.03415 0.12785 0.12785 0.00000 -0.16504 4 2PY 0.12785 0.03415 0.12785 0.16504 0.00000 5 2PZ 0.12785 0.12785 0.03415 -0.16504 0.16504 6 3S 0.64880 0.64880 0.64880 0.00000 0.00000 7 3PX -0.05897 0.46369 0.46369 0.00000 -0.46990 8 3PY 0.46369 -0.05897 0.46369 0.46990 0.00000 9 3PZ 0.46369 0.46369 -0.05897 -0.46990 0.46990 10 4XX -0.01581 0.00519 0.00519 0.00000 0.00003 11 4YY 0.00519 -0.01581 0.00519 -0.00003 0.00000 12 4ZZ 0.00519 0.00519 -0.01581 0.00003 -0.00003 13 4XY 0.00343 0.00343 0.00628 -0.00894 0.00894 14 4XZ 0.00343 0.00628 0.00343 0.00894 0.00000 15 4YZ 0.00628 0.00343 0.00343 0.00000 -0.00894 16 2 H 1S -0.01817 -0.02967 -0.01817 0.05685 0.00000 17 2S -0.38353 -0.88857 -0.38353 0.77322 0.00000 18 3PX -0.00422 0.00216 0.00122 0.00500 -0.00565 19 3PY 0.00278 0.00845 0.00278 -0.00135 0.00000 20 3PZ 0.00122 0.00216 -0.00422 0.00137 0.00565 21 3 H 1S -0.01817 -0.01817 -0.02967 -0.05685 0.05685 22 2S -0.38353 -0.38353 -0.88857 -0.77322 0.77322 23 3PX -0.00422 0.00122 0.00216 -0.00500 0.00137 24 3PY 0.00122 -0.00422 0.00216 -0.00137 0.00500 25 3PZ 0.00278 0.00278 0.00845 0.00135 -0.00135 26 4 H 1S -0.02967 -0.01817 -0.01817 0.00000 -0.05685 27 2S -0.88857 -0.38353 -0.38353 0.00000 -0.77322 28 3PX 0.00845 0.00278 0.00278 0.00000 0.00135 29 3PY 0.00216 -0.00422 0.00122 0.00565 -0.00500 30 3PZ 0.00216 0.00122 -0.00422 -0.00565 -0.00137 31 5 C 1S 0.04036 0.04036 -0.04036 0.00000 0.00000 32 2S -0.07182 -0.07182 0.07182 0.00000 0.00000 33 2PX 0.03415 0.12785 -0.12785 0.00000 -0.16504 34 2PY 0.12785 0.03415 -0.12785 0.16504 0.00000 35 2PZ -0.12785 -0.12785 0.03415 0.16504 -0.16504 36 3S -0.64880 -0.64880 0.64880 0.00000 0.00000 37 3PX -0.05897 0.46369 -0.46369 0.00000 -0.46990 38 3PY 0.46369 -0.05897 -0.46369 0.46990 0.00000 39 3PZ -0.46369 -0.46369 -0.05897 0.46990 -0.46990 40 4XX 0.01581 -0.00519 0.00519 0.00000 -0.00003 41 4YY -0.00519 0.01581 0.00519 0.00003 0.00000 42 4ZZ -0.00519 -0.00519 -0.01581 -0.00003 0.00003 43 4XY -0.00343 -0.00343 0.00628 0.00894 -0.00894 44 4XZ 0.00343 0.00628 -0.00343 0.00894 0.00000 45 4YZ 0.00628 0.00343 -0.00343 0.00000 -0.00894 46 6 H 1S 0.01817 0.02967 -0.01817 -0.05685 0.00000 47 2S 0.38353 0.88857 -0.38353 -0.77322 0.00000 48 3PX -0.00422 0.00216 -0.00122 0.00500 -0.00565 49 3PY 0.00278 0.00845 -0.00278 -0.00135 0.00000 50 3PZ -0.00122 -0.00216 -0.00422 -0.00137 -0.00565 51 7 H 1S 0.01817 0.01817 -0.02967 0.05685 -0.05685 52 2S 0.38353 0.38353 -0.88857 0.77322 -0.77322 53 3PX -0.00422 0.00122 -0.00216 -0.00500 0.00137 54 3PY 0.00122 -0.00422 -0.00216 -0.00137 0.00500 55 3PZ -0.00278 -0.00278 0.00845 -0.00135 0.00135 56 8 H 1S 0.02967 0.01817 -0.01817 0.00000 0.05685 57 2S 0.88857 0.38353 -0.38353 0.00000 0.77322 58 3PX 0.00845 0.00278 -0.00278 0.00000 0.00135 59 3PY 0.00216 -0.00422 -0.00122 0.00565 -0.00500 60 3PZ -0.00216 -0.00122 -0.00422 0.00565 0.00137 61 9 C 1S 0.04036 -0.04036 0.04036 0.00000 0.00000 62 2S -0.07182 0.07182 -0.07182 0.00000 0.00000 63 2PX 0.03415 -0.12785 0.12785 0.00000 0.16504 64 2PY -0.12785 0.03415 -0.12785 -0.16504 0.00000 65 2PZ 0.12785 -0.12785 0.03415 -0.16504 -0.16504 66 3S -0.64880 0.64880 -0.64880 0.00000 0.00000 67 3PX -0.05897 -0.46369 0.46369 0.00000 0.46990 68 3PY -0.46369 -0.05897 -0.46369 -0.46990 0.00000 69 3PZ 0.46369 -0.46369 -0.05897 -0.46990 -0.46990 70 4XX 0.01581 0.00519 -0.00519 0.00000 0.00003 71 4YY -0.00519 -0.01581 -0.00519 0.00003 0.00000 72 4ZZ -0.00519 0.00519 0.01581 -0.00003 -0.00003 73 4XY 0.00343 -0.00343 0.00628 -0.00894 -0.00894 74 4XZ -0.00343 0.00628 -0.00343 -0.00894 0.00000 75 4YZ 0.00628 -0.00343 0.00343 0.00000 0.00894 76 10 H 1S 0.02967 -0.01817 0.01817 0.00000 -0.05685 77 2S 0.88857 -0.38353 0.38353 0.00000 -0.77322 78 3PX 0.00845 -0.00278 0.00278 0.00000 -0.00135 79 3PY -0.00216 -0.00422 -0.00122 -0.00565 -0.00500 80 3PZ 0.00216 -0.00122 -0.00422 -0.00565 0.00137 81 11 H 1S 0.01817 -0.02967 0.01817 -0.05685 0.00000 82 2S 0.38353 -0.88857 0.38353 -0.77322 0.00000 83 3PX -0.00422 -0.00216 0.00122 0.00500 0.00565 84 3PY -0.00278 0.00845 -0.00278 0.00135 0.00000 85 3PZ 0.00122 -0.00216 -0.00422 0.00137 -0.00565 86 12 H 1S 0.01817 -0.01817 0.02967 0.05685 0.05685 87 2S 0.38353 -0.38353 0.88857 0.77322 0.77322 88 3PX -0.00422 -0.00122 0.00216 -0.00500 -0.00137 89 3PY -0.00122 -0.00422 -0.00216 0.00137 0.00500 90 3PZ 0.00278 -0.00278 0.00845 0.00135 0.00135 91 13 C 1S -0.04036 0.04036 0.04036 0.00000 0.00000 92 2S 0.07182 -0.07182 -0.07182 0.00000 0.00000 93 2PX 0.03415 -0.12785 -0.12785 0.00000 0.16504 94 2PY -0.12785 0.03415 0.12785 -0.16504 0.00000 95 2PZ -0.12785 0.12785 0.03415 0.16504 0.16504 96 3S 0.64880 -0.64880 -0.64880 0.00000 0.00000 97 3PX -0.05897 -0.46369 -0.46369 0.00000 0.46990 98 3PY -0.46369 -0.05897 0.46369 -0.46990 0.00000 99 3PZ -0.46369 0.46369 -0.05897 0.46990 0.46990 100 4XX -0.01581 -0.00519 -0.00519 0.00000 -0.00003 101 4YY 0.00519 0.01581 -0.00519 -0.00003 0.00000 102 4ZZ 0.00519 -0.00519 0.01581 0.00003 0.00003 103 4XY -0.00343 0.00343 0.00628 0.00894 0.00894 104 4XZ -0.00343 0.00628 0.00343 -0.00894 0.00000 105 4YZ 0.00628 -0.00343 -0.00343 0.00000 0.00894 106 14 H 1S -0.01817 0.01817 0.02967 -0.05685 -0.05685 107 2S -0.38353 0.38353 0.88857 -0.77322 -0.77322 108 3PX -0.00422 -0.00122 -0.00216 -0.00500 -0.00137 109 3PY -0.00122 -0.00422 0.00216 0.00137 0.00500 110 3PZ -0.00278 0.00278 0.00845 -0.00135 -0.00135 111 15 H 1S -0.02967 0.01817 0.01817 0.00000 0.05685 112 2S -0.88857 0.38353 0.38353 0.00000 0.77322 113 3PX 0.00845 -0.00278 -0.00278 0.00000 -0.00135 114 3PY -0.00216 -0.00422 0.00122 -0.00565 -0.00500 115 3PZ -0.00216 0.00122 -0.00422 0.00565 -0.00137 116 16 H 1S -0.01817 0.02967 0.01817 0.05685 0.00000 117 2S -0.38353 0.88857 0.38353 0.77322 0.00000 118 3PX -0.00422 -0.00216 -0.00122 0.00500 0.00565 119 3PY -0.00278 0.00845 0.00278 0.00135 0.00000 120 3PZ -0.00122 0.00216 -0.00422 -0.00137 0.00565 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.09646 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.09646 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.09646 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.32565 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.32565 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.32565 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 1.05084 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.05084 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.05084 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 -0.08685 0.00000 0.00000 138 5XZ 0.00000 -0.08685 0.00000 0.00000 0.00000 139 5YZ -0.08685 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (T1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24757 1 1 C 1S 0.00000 -0.02399 -0.02399 -0.02399 0.00000 2 2S 0.00000 0.07926 0.07926 0.07926 0.00000 3 2PX -0.16504 0.03754 0.03194 0.03754 0.32646 4 2PY 0.16504 0.03194 0.03754 0.03754 -0.19918 5 2PZ 0.00000 0.03754 0.03754 0.03194 -0.12728 6 3S 0.00000 -0.00677 -0.00677 -0.00677 0.00000 7 3PX -0.46990 -0.08234 -0.11171 -0.08234 -0.27843 8 3PY 0.46990 -0.11171 -0.08234 -0.08234 0.16987 9 3PZ 0.00000 -0.08234 -0.08234 -0.11171 0.10855 10 4XX 0.00003 -0.00260 -0.00316 -0.00260 0.01210 11 4YY -0.00003 -0.00316 -0.00260 -0.00260 -0.00738 12 4ZZ 0.00000 -0.00260 -0.00260 -0.00316 -0.00472 13 4XY 0.00000 -0.03235 -0.03235 -0.00982 0.01155 14 4XZ 0.00894 -0.00982 -0.03235 -0.03235 0.01808 15 4YZ -0.00894 -0.03235 -0.00982 -0.03235 -0.02963 16 2 H 1S 0.05685 0.11307 0.00379 0.00379 0.10096 17 2S 0.77322 -0.04050 -0.30301 -0.30301 -0.13054 18 3PX 0.00137 -0.00042 -0.00467 -0.01459 -0.00715 19 3PY -0.00135 0.00035 -0.01211 -0.01211 0.00667 20 3PZ 0.00500 -0.00042 -0.01459 -0.00467 -0.00730 21 3 H 1S 0.00000 0.00379 0.00379 0.11307 0.06452 22 2S 0.00000 -0.30301 -0.30301 -0.04050 -0.08342 23 3PX -0.00565 -0.01459 -0.00467 -0.00042 -0.00453 24 3PY 0.00565 -0.00467 -0.01459 -0.00042 -0.00471 25 3PZ 0.00000 -0.01211 -0.01211 0.00035 0.00426 26 4 H 1S -0.05685 0.00379 0.11307 0.00379 -0.16548 27 2S -0.77322 -0.30301 -0.04050 -0.30301 0.21396 28 3PX 0.00135 -0.01211 0.00035 -0.01211 -0.01093 29 3PY -0.00137 -0.00467 -0.00042 -0.01459 0.01183 30 3PZ -0.00500 -0.01459 -0.00042 -0.00467 0.01185 31 5 C 1S 0.00000 0.02399 0.02399 -0.02399 0.00000 32 2S 0.00000 -0.07926 -0.07926 0.07926 0.00000 33 2PX 0.16504 0.03754 0.03194 -0.03754 -0.32646 34 2PY -0.16504 0.03194 0.03754 -0.03754 0.19918 35 2PZ 0.00000 -0.03754 -0.03754 0.03194 -0.12728 36 3S 0.00000 0.00677 0.00677 -0.00677 0.00000 37 3PX 0.46990 -0.08234 -0.11171 0.08234 0.27843 38 3PY -0.46990 -0.11171 -0.08234 0.08234 -0.16987 39 3PZ 0.00000 0.08234 0.08234 -0.11171 0.10855 40 4XX 0.00003 0.00260 0.00316 -0.00260 0.01210 41 4YY -0.00003 0.00316 0.00260 -0.00260 -0.00738 42 4ZZ 0.00000 0.00260 0.00260 -0.00316 -0.00472 43 4XY 0.00000 0.03235 0.03235 -0.00982 0.01155 44 4XZ -0.00894 -0.00982 -0.03235 0.03235 -0.01808 45 4YZ 0.00894 -0.03235 -0.00982 0.03235 0.02963 46 6 H 1S 0.05685 -0.11307 -0.00379 0.00379 0.10096 47 2S 0.77322 0.04050 0.30301 -0.30301 -0.13054 48 3PX -0.00137 -0.00042 -0.00467 0.01459 0.00715 49 3PY 0.00135 0.00035 -0.01211 0.01211 -0.00667 50 3PZ 0.00500 0.00042 0.01459 -0.00467 -0.00730 51 7 H 1S 0.00000 -0.00379 -0.00379 0.11307 0.06452 52 2S 0.00000 0.30301 0.30301 -0.04050 -0.08342 53 3PX 0.00565 -0.01459 -0.00467 0.00042 0.00453 54 3PY -0.00565 -0.00467 -0.01459 0.00042 0.00471 55 3PZ 0.00000 0.01211 0.01211 0.00035 0.00426 56 8 H 1S -0.05685 -0.00379 -0.11307 0.00379 -0.16548 57 2S -0.77322 0.30301 0.04050 -0.30301 0.21396 58 3PX -0.00135 -0.01211 0.00035 0.01211 0.01093 59 3PY 0.00137 -0.00467 -0.00042 0.01459 -0.01183 60 3PZ -0.00500 0.01459 0.00042 -0.00467 0.01185 61 9 C 1S 0.00000 -0.02399 0.02399 0.02399 0.00000 62 2S 0.00000 0.07926 -0.07926 -0.07926 0.00000 63 2PX -0.16504 -0.03754 0.03194 0.03754 -0.32646 64 2PY -0.16504 0.03194 -0.03754 -0.03754 -0.19918 65 2PZ 0.00000 -0.03754 0.03754 0.03194 0.12728 66 3S 0.00000 -0.00677 0.00677 0.00677 0.00000 67 3PX -0.46990 0.08234 -0.11171 -0.08234 0.27843 68 3PY -0.46990 -0.11171 0.08234 0.08234 0.16987 69 3PZ 0.00000 0.08234 -0.08234 -0.11171 -0.10855 70 4XX -0.00003 -0.00260 0.00316 0.00260 0.01210 71 4YY 0.00003 -0.00316 0.00260 0.00260 -0.00738 72 4ZZ 0.00000 -0.00260 0.00260 0.00316 -0.00472 73 4XY 0.00000 0.03235 -0.03235 -0.00982 -0.01155 74 4XZ -0.00894 -0.00982 0.03235 0.03235 0.01808 75 4YZ -0.00894 0.03235 -0.00982 -0.03235 0.02963 76 10 H 1S 0.05685 0.00379 -0.11307 -0.00379 -0.16548 77 2S 0.77322 -0.30301 0.04050 0.30301 0.21396 78 3PX 0.00135 0.01211 0.00035 -0.01211 0.01093 79 3PY 0.00137 -0.00467 0.00042 0.01459 0.01183 80 3PZ -0.00500 0.01459 -0.00042 -0.00467 -0.01185 81 11 H 1S -0.05685 0.11307 -0.00379 -0.00379 0.10096 82 2S -0.77322 -0.04050 0.30301 0.30301 -0.13054 83 3PX 0.00137 0.00042 -0.00467 -0.01459 0.00715 84 3PY 0.00135 0.00035 0.01211 0.01211 0.00667 85 3PZ 0.00500 0.00042 -0.01459 -0.00467 0.00730 86 12 H 1S 0.00000 0.00379 -0.00379 -0.11307 0.06452 87 2S 0.00000 -0.30301 0.30301 0.04050 -0.08342 88 3PX -0.00565 0.01459 -0.00467 -0.00042 0.00453 89 3PY -0.00565 -0.00467 0.01459 0.00042 -0.00471 90 3PZ 0.00000 0.01211 -0.01211 0.00035 -0.00426 91 13 C 1S 0.00000 0.02399 -0.02399 0.02399 0.00000 92 2S 0.00000 -0.07926 0.07926 -0.07926 0.00000 93 2PX 0.16504 -0.03754 0.03194 -0.03754 0.32646 94 2PY 0.16504 0.03194 -0.03754 0.03754 0.19918 95 2PZ 0.00000 0.03754 -0.03754 0.03194 0.12728 96 3S 0.00000 0.00677 -0.00677 0.00677 0.00000 97 3PX 0.46990 0.08234 -0.11171 0.08234 -0.27843 98 3PY 0.46990 -0.11171 0.08234 -0.08234 -0.16987 99 3PZ 0.00000 -0.08234 0.08234 -0.11171 -0.10855 100 4XX -0.00003 0.00260 -0.00316 0.00260 0.01210 101 4YY 0.00003 0.00316 -0.00260 0.00260 -0.00738 102 4ZZ 0.00000 0.00260 -0.00260 0.00316 -0.00472 103 4XY 0.00000 -0.03235 0.03235 -0.00982 -0.01155 104 4XZ 0.00894 -0.00982 0.03235 -0.03235 -0.01808 105 4YZ 0.00894 0.03235 -0.00982 0.03235 -0.02963 106 14 H 1S 0.00000 -0.00379 0.00379 -0.11307 0.06452 107 2S 0.00000 0.30301 -0.30301 0.04050 -0.08342 108 3PX 0.00565 0.01459 -0.00467 0.00042 -0.00453 109 3PY 0.00565 -0.00467 0.01459 -0.00042 0.00471 110 3PZ 0.00000 -0.01211 0.01211 0.00035 -0.00426 111 15 H 1S 0.05685 -0.00379 0.11307 -0.00379 -0.16548 112 2S 0.77322 0.30301 -0.04050 0.30301 0.21396 113 3PX -0.00135 0.01211 0.00035 0.01211 -0.01093 114 3PY -0.00137 -0.00467 0.00042 -0.01459 -0.01183 115 3PZ -0.00500 -0.01459 0.00042 -0.00467 -0.01185 116 16 H 1S -0.05685 -0.11307 0.00379 -0.00379 0.10096 117 2S -0.77322 0.04050 -0.30301 0.30301 -0.13054 118 3PX -0.00137 0.00042 -0.00467 0.01459 -0.00715 119 3PY -0.00135 0.00035 0.01211 -0.01211 -0.00667 120 3PZ 0.00500 -0.00042 0.01459 -0.00467 0.00730 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.26112 0.00000 0.00000 124 2PY 0.00000 0.26112 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.26112 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -1.27136 0.00000 0.00000 128 3PY 0.00000 -1.27136 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -1.27136 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 1.75602 0.00000 0.00000 132 4PY 0.00000 1.75602 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 1.75602 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.25152 135 5YY 0.00000 0.00000 0.00000 0.00000 0.15345 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.09806 137 5XY 0.00000 0.00000 0.00000 -0.12543 0.00000 138 5XZ 0.00000 -0.12543 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 -0.12543 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.24757 0.29667 0.43579 0.43579 0.43579 1 1 C 1S 0.00000 0.00749 -0.00670 -0.00670 -0.00670 2 2S 0.00000 -0.04856 0.09604 0.09604 0.09604 3 2PX -0.04151 0.21976 -0.24806 -0.07828 -0.24806 4 2PY -0.26197 0.21976 -0.07828 -0.24806 -0.24806 5 2PZ 0.30347 0.21976 -0.24806 -0.24806 -0.07828 6 3S 0.00000 -0.17506 -0.26428 -0.26428 -0.26428 7 3PX 0.03540 0.10640 0.76229 0.31271 0.76229 8 3PY 0.22342 0.10640 0.31271 0.76229 0.76229 9 3PZ -0.25882 0.10640 0.76229 0.76229 0.31271 10 4XX -0.00154 -0.01028 0.00535 0.00965 0.00535 11 4YY -0.00971 -0.01028 0.00965 0.00535 0.00535 12 4ZZ 0.01125 -0.01028 0.00535 0.00535 0.00965 13 4XY -0.02754 -0.01976 0.01808 0.01808 0.02320 14 4XZ 0.02378 -0.01976 0.02320 0.01808 0.01808 15 4YZ 0.00377 -0.01976 0.01808 0.02320 0.01808 16 2 H 1S 0.13279 0.00144 -0.11310 -0.13299 -0.13299 17 2S -0.17169 -0.31161 -0.20276 -0.35992 -0.35992 18 3PX -0.00956 -0.00824 0.01880 -0.00360 -0.00857 19 3PY 0.00877 -0.00367 0.01596 -0.00261 -0.00261 20 3PZ -0.00944 -0.00824 0.01880 -0.00857 -0.00360 21 3 H 1S -0.15383 0.00144 -0.13299 -0.13299 -0.11310 22 2S 0.19889 -0.31161 -0.35992 -0.35992 -0.20276 23 3PX 0.01104 -0.00824 -0.00857 -0.00360 0.01880 24 3PY 0.01097 -0.00824 -0.00360 -0.00857 0.01880 25 3PZ -0.01016 -0.00367 -0.00261 -0.00261 0.01596 26 4 H 1S 0.02104 0.00144 -0.13299 -0.11310 -0.13299 27 2S -0.02720 -0.31161 -0.35992 -0.20276 -0.35992 28 3PX 0.00139 -0.00367 -0.00261 0.01596 -0.00261 29 3PY -0.00160 -0.00824 -0.00360 0.01880 -0.00857 30 3PZ -0.00141 -0.00824 -0.00857 0.01880 -0.00360 31 5 C 1S 0.00000 0.00749 0.00670 0.00670 -0.00670 32 2S 0.00000 -0.04856 -0.09604 -0.09604 0.09604 33 2PX 0.04151 -0.21976 -0.24806 -0.07828 0.24806 34 2PY 0.26197 -0.21976 -0.07828 -0.24806 0.24806 35 2PZ 0.30347 0.21976 0.24806 0.24806 -0.07828 36 3S 0.00000 -0.17506 0.26428 0.26428 -0.26428 37 3PX -0.03540 -0.10640 0.76229 0.31271 -0.76229 38 3PY -0.22342 -0.10640 0.31271 0.76229 -0.76229 39 3PZ -0.25882 0.10640 -0.76229 -0.76229 0.31271 40 4XX -0.00154 -0.01028 -0.00535 -0.00965 0.00535 41 4YY -0.00971 -0.01028 -0.00965 -0.00535 0.00535 42 4ZZ 0.01125 -0.01028 -0.00535 -0.00535 0.00965 43 4XY -0.02754 -0.01976 -0.01808 -0.01808 0.02320 44 4XZ -0.02378 0.01976 0.02320 0.01808 -0.01808 45 4YZ -0.00377 0.01976 0.01808 0.02320 -0.01808 46 6 H 1S 0.13279 0.00144 0.11310 0.13299 -0.13299 47 2S -0.17169 -0.31161 0.20276 0.35992 -0.35992 48 3PX 0.00956 0.00824 0.01880 -0.00360 0.00857 49 3PY -0.00877 0.00367 0.01596 -0.00261 0.00261 50 3PZ -0.00944 -0.00824 -0.01880 0.00857 -0.00360 51 7 H 1S -0.15383 0.00144 0.13299 0.13299 -0.11310 52 2S 0.19889 -0.31161 0.35992 0.35992 -0.20276 53 3PX -0.01104 0.00824 -0.00857 -0.00360 -0.01880 54 3PY -0.01097 0.00824 -0.00360 -0.00857 -0.01880 55 3PZ -0.01016 -0.00367 0.00261 0.00261 0.01596 56 8 H 1S 0.02104 0.00144 0.13299 0.11310 -0.13299 57 2S -0.02720 -0.31161 0.35992 0.20276 -0.35992 58 3PX -0.00139 0.00367 -0.00261 0.01596 0.00261 59 3PY 0.00160 0.00824 -0.00360 0.01880 0.00857 60 3PZ -0.00141 -0.00824 0.00857 -0.01880 -0.00360 61 9 C 1S 0.00000 0.00749 -0.00670 0.00670 0.00670 62 2S 0.00000 -0.04856 0.09604 -0.09604 -0.09604 63 2PX 0.04151 -0.21976 0.24806 -0.07828 -0.24806 64 2PY -0.26197 0.21976 -0.07828 0.24806 0.24806 65 2PZ -0.30347 -0.21976 0.24806 -0.24806 -0.07828 66 3S 0.00000 -0.17506 -0.26428 0.26428 0.26428 67 3PX -0.03540 -0.10640 -0.76229 0.31271 0.76229 68 3PY 0.22342 0.10640 0.31271 -0.76229 -0.76229 69 3PZ 0.25882 -0.10640 -0.76229 0.76229 0.31271 70 4XX -0.00154 -0.01028 0.00535 -0.00965 -0.00535 71 4YY -0.00971 -0.01028 0.00965 -0.00535 -0.00535 72 4ZZ 0.01125 -0.01028 0.00535 -0.00535 -0.00965 73 4XY 0.02754 0.01976 -0.01808 0.01808 0.02320 74 4XZ 0.02378 -0.01976 0.02320 -0.01808 -0.01808 75 4YZ -0.00377 0.01976 -0.01808 0.02320 0.01808 76 10 H 1S 0.02104 0.00144 -0.13299 0.11310 0.13299 77 2S -0.02720 -0.31161 -0.35992 0.20276 0.35992 78 3PX -0.00139 0.00367 0.00261 0.01596 -0.00261 79 3PY -0.00160 -0.00824 -0.00360 -0.01880 0.00857 80 3PZ 0.00141 0.00824 0.00857 0.01880 -0.00360 81 11 H 1S 0.13279 0.00144 -0.11310 0.13299 0.13299 82 2S -0.17169 -0.31161 -0.20276 0.35992 0.35992 83 3PX 0.00956 0.00824 -0.01880 -0.00360 -0.00857 84 3PY 0.00877 -0.00367 0.01596 0.00261 0.00261 85 3PZ 0.00944 0.00824 -0.01880 -0.00857 -0.00360 86 12 H 1S -0.15383 0.00144 -0.13299 0.13299 0.11310 87 2S 0.19889 -0.31161 -0.35992 0.35992 0.20276 88 3PX -0.01104 0.00824 0.00857 -0.00360 0.01880 89 3PY 0.01097 -0.00824 -0.00360 0.00857 -0.01880 90 3PZ 0.01016 0.00367 0.00261 -0.00261 0.01596 91 13 C 1S 0.00000 0.00749 0.00670 -0.00670 0.00670 92 2S 0.00000 -0.04856 -0.09604 0.09604 -0.09604 93 2PX -0.04151 0.21976 0.24806 -0.07828 0.24806 94 2PY 0.26197 -0.21976 -0.07828 0.24806 -0.24806 95 2PZ -0.30347 -0.21976 -0.24806 0.24806 -0.07828 96 3S 0.00000 -0.17506 0.26428 -0.26428 0.26428 97 3PX 0.03540 0.10640 -0.76229 0.31271 -0.76229 98 3PY -0.22342 -0.10640 0.31271 -0.76229 0.76229 99 3PZ 0.25882 -0.10640 0.76229 -0.76229 0.31271 100 4XX -0.00154 -0.01028 -0.00535 0.00965 -0.00535 101 4YY -0.00971 -0.01028 -0.00965 0.00535 -0.00535 102 4ZZ 0.01125 -0.01028 -0.00535 0.00535 -0.00965 103 4XY 0.02754 0.01976 0.01808 -0.01808 0.02320 104 4XZ -0.02378 0.01976 0.02320 -0.01808 0.01808 105 4YZ 0.00377 -0.01976 -0.01808 0.02320 -0.01808 106 14 H 1S -0.15383 0.00144 0.13299 -0.13299 0.11310 107 2S 0.19889 -0.31161 0.35992 -0.35992 0.20276 108 3PX 0.01104 -0.00824 0.00857 -0.00360 -0.01880 109 3PY -0.01097 0.00824 -0.00360 0.00857 0.01880 110 3PZ 0.01016 0.00367 -0.00261 0.00261 0.01596 111 15 H 1S 0.02104 0.00144 0.13299 -0.11310 0.13299 112 2S -0.02720 -0.31161 0.35992 -0.20276 0.35992 113 3PX 0.00139 -0.00367 0.00261 0.01596 0.00261 114 3PY 0.00160 0.00824 -0.00360 -0.01880 -0.00857 115 3PZ 0.00141 0.00824 -0.00857 -0.01880 -0.00360 116 16 H 1S 0.13279 0.00144 0.11310 -0.13299 0.13299 117 2S -0.17169 -0.31161 0.20276 -0.35992 0.35992 118 3PX -0.00956 -0.00824 -0.01880 -0.00360 0.00857 119 3PY -0.00877 0.00367 0.01596 0.00261 -0.00261 120 3PZ 0.00944 0.00824 0.01880 0.00857 -0.00360 121 17 P 1S 0.00000 -0.03605 0.00000 0.00000 0.00000 122 2S 0.00000 -0.17796 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.12499 0.00000 124 2PY 0.00000 0.00000 0.12499 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.12499 126 3S 0.00000 -1.55671 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.43613 0.00000 128 3PY 0.00000 0.00000 -0.43613 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43613 130 4S 0.00000 3.67456 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 2.64895 0.00000 132 4PY 0.00000 0.00000 2.64895 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 2.64895 134 5XX 0.03198 -0.07662 0.00000 0.00000 0.00000 135 5YY 0.20183 -0.07662 0.00000 0.00000 0.00000 136 5ZZ -0.23381 -0.07662 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.39712 138 5XZ 0.00000 0.00000 0.39712 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.39712 0.00000 51 52 53 54 55 (T2)--V (T2)--V (T2)--V (A1)--V (E)--V Eigenvalues -- 0.46744 0.46744 0.46744 0.47398 0.56977 1 1 C 1S 0.01576 0.01576 0.01576 -0.00325 0.00000 2 2S 0.08230 0.08230 0.08230 0.04324 0.00000 3 2PX -0.19884 0.33852 -0.19884 -0.18349 -0.06119 4 2PY 0.33852 -0.19884 -0.19884 -0.18349 0.13195 5 2PZ -0.19884 -0.19884 0.33852 -0.18349 -0.07076 6 3S -0.59120 -0.59120 -0.59120 -0.46468 0.00000 7 3PX 0.56187 -0.88883 0.56187 0.90676 0.24415 8 3PY -0.88883 0.56187 0.56187 0.90676 -0.52651 9 3PZ 0.56187 0.56187 -0.88883 0.90676 0.28236 10 4XX 0.03823 -0.04025 0.03823 -0.00100 0.04493 11 4YY -0.04025 0.03823 0.03823 -0.00100 -0.09688 12 4ZZ 0.03823 0.03823 -0.04025 -0.00100 0.05196 13 4XY -0.01179 -0.01179 -0.02843 0.01104 -0.01235 14 4XZ -0.02843 -0.01179 -0.01179 0.01104 0.02303 15 4YZ -0.01179 -0.02843 -0.01179 0.01104 -0.01068 16 2 H 1S -0.04087 0.15970 0.15970 -0.15842 -0.03710 17 2S -0.40626 0.09186 0.09186 -0.48378 -0.45011 18 3PX 0.02731 -0.02916 -0.00010 -0.00271 0.00916 19 3PY -0.01505 -0.01178 -0.01178 -0.00272 -0.00224 20 3PZ 0.02731 -0.00010 -0.02916 -0.00271 0.01139 21 3 H 1S 0.15970 0.15970 -0.04087 -0.15842 0.01990 22 2S 0.09186 0.09186 -0.40626 -0.48378 0.24139 23 3PX -0.00010 -0.02916 0.02731 -0.00271 0.01695 24 3PY -0.02916 -0.00010 0.02731 -0.00271 -0.02797 25 3PZ -0.01178 -0.01178 -0.01505 -0.00272 0.00120 26 4 H 1S 0.15970 -0.04087 0.15970 -0.15842 0.01720 27 2S 0.09186 -0.40626 0.09186 -0.48378 0.20872 28 3PX -0.01178 -0.01505 -0.01178 -0.00272 0.00104 29 3PY -0.02916 0.02731 -0.00010 -0.00271 -0.02834 30 3PZ -0.00010 0.02731 -0.02916 -0.00271 0.01881 31 5 C 1S -0.01576 -0.01576 0.01576 -0.00325 0.00000 32 2S -0.08230 -0.08230 0.08230 0.04324 0.00000 33 2PX -0.19884 0.33852 0.19884 0.18349 0.06119 34 2PY 0.33852 -0.19884 0.19884 0.18349 -0.13195 35 2PZ 0.19884 0.19884 0.33852 -0.18349 -0.07076 36 3S 0.59120 0.59120 -0.59120 -0.46468 0.00000 37 3PX 0.56187 -0.88883 -0.56187 -0.90676 -0.24415 38 3PY -0.88883 0.56187 -0.56187 -0.90676 0.52651 39 3PZ -0.56187 -0.56187 -0.88883 0.90676 0.28236 40 4XX -0.03823 0.04025 0.03823 -0.00100 0.04493 41 4YY 0.04025 -0.03823 0.03823 -0.00100 -0.09688 42 4ZZ -0.03823 -0.03823 -0.04025 -0.00100 0.05196 43 4XY 0.01179 0.01179 -0.02843 0.01104 -0.01235 44 4XZ -0.02843 -0.01179 0.01179 -0.01104 -0.02303 45 4YZ -0.01179 -0.02843 0.01179 -0.01104 0.01068 46 6 H 1S 0.04087 -0.15970 0.15970 -0.15842 -0.03710 47 2S 0.40626 -0.09186 0.09186 -0.48378 -0.45011 48 3PX 0.02731 -0.02916 0.00010 0.00271 -0.00916 49 3PY -0.01505 -0.01178 0.01178 0.00272 0.00224 50 3PZ -0.02731 0.00010 -0.02916 -0.00271 0.01139 51 7 H 1S -0.15970 -0.15970 -0.04087 -0.15842 0.01990 52 2S -0.09186 -0.09186 -0.40626 -0.48378 0.24139 53 3PX -0.00010 -0.02916 -0.02731 0.00271 -0.01695 54 3PY -0.02916 -0.00010 -0.02731 0.00271 0.02797 55 3PZ 0.01178 0.01178 -0.01505 -0.00272 0.00120 56 8 H 1S -0.15970 0.04087 0.15970 -0.15842 0.01720 57 2S -0.09186 0.40626 0.09186 -0.48378 0.20872 58 3PX -0.01178 -0.01505 0.01178 0.00272 -0.00104 59 3PY -0.02916 0.02731 0.00010 0.00271 0.02834 60 3PZ 0.00010 -0.02731 -0.02916 -0.00271 0.01881 61 9 C 1S 0.01576 -0.01576 -0.01576 -0.00325 0.00000 62 2S 0.08230 -0.08230 -0.08230 0.04324 0.00000 63 2PX 0.19884 0.33852 -0.19884 0.18349 0.06119 64 2PY 0.33852 0.19884 0.19884 -0.18349 0.13195 65 2PZ 0.19884 -0.19884 0.33852 0.18349 0.07076 66 3S -0.59120 0.59120 0.59120 -0.46468 0.00000 67 3PX -0.56187 -0.88883 0.56187 -0.90676 -0.24415 68 3PY -0.88883 -0.56187 -0.56187 0.90676 -0.52651 69 3PZ -0.56187 0.56187 -0.88883 -0.90676 -0.28236 70 4XX 0.03823 0.04025 -0.03823 -0.00100 0.04493 71 4YY -0.04025 -0.03823 -0.03823 -0.00100 -0.09688 72 4ZZ 0.03823 -0.03823 0.04025 -0.00100 0.05196 73 4XY 0.01179 -0.01179 -0.02843 -0.01104 0.01235 74 4XZ -0.02843 0.01179 0.01179 0.01104 0.02303 75 4YZ 0.01179 -0.02843 -0.01179 -0.01104 0.01068 76 10 H 1S 0.15970 0.04087 -0.15970 -0.15842 0.01720 77 2S 0.09186 0.40626 -0.09186 -0.48378 0.20872 78 3PX 0.01178 -0.01505 -0.01178 0.00272 -0.00104 79 3PY -0.02916 -0.02731 0.00010 -0.00271 -0.02834 80 3PZ 0.00010 0.02731 -0.02916 0.00271 -0.01881 81 11 H 1S -0.04087 -0.15970 -0.15970 -0.15842 -0.03710 82 2S -0.40626 -0.09186 -0.09186 -0.48378 -0.45011 83 3PX -0.02731 -0.02916 -0.00010 0.00271 -0.00916 84 3PY -0.01505 0.01178 0.01178 -0.00272 -0.00224 85 3PZ -0.02731 -0.00010 -0.02916 0.00271 -0.01139 86 12 H 1S 0.15970 -0.15970 0.04087 -0.15842 0.01990 87 2S 0.09186 -0.09186 0.40626 -0.48378 0.24139 88 3PX 0.00010 -0.02916 0.02731 0.00271 -0.01695 89 3PY -0.02916 0.00010 -0.02731 -0.00271 -0.02797 90 3PZ 0.01178 -0.01178 -0.01505 0.00272 -0.00120 91 13 C 1S -0.01576 0.01576 -0.01576 -0.00325 0.00000 92 2S -0.08230 0.08230 -0.08230 0.04324 0.00000 93 2PX 0.19884 0.33852 0.19884 -0.18349 -0.06119 94 2PY 0.33852 0.19884 -0.19884 0.18349 -0.13195 95 2PZ -0.19884 0.19884 0.33852 0.18349 0.07076 96 3S 0.59120 -0.59120 0.59120 -0.46468 0.00000 97 3PX -0.56187 -0.88883 -0.56187 0.90676 0.24415 98 3PY -0.88883 -0.56187 0.56187 -0.90676 0.52651 99 3PZ 0.56187 -0.56187 -0.88883 -0.90676 -0.28236 100 4XX -0.03823 -0.04025 -0.03823 -0.00100 0.04493 101 4YY 0.04025 0.03823 -0.03823 -0.00100 -0.09688 102 4ZZ -0.03823 0.03823 0.04025 -0.00100 0.05196 103 4XY -0.01179 0.01179 -0.02843 -0.01104 0.01235 104 4XZ -0.02843 0.01179 -0.01179 -0.01104 -0.02303 105 4YZ 0.01179 -0.02843 0.01179 0.01104 -0.01068 106 14 H 1S -0.15970 0.15970 0.04087 -0.15842 0.01990 107 2S -0.09186 0.09186 0.40626 -0.48378 0.24139 108 3PX 0.00010 -0.02916 -0.02731 -0.00271 0.01695 109 3PY -0.02916 0.00010 0.02731 0.00271 0.02797 110 3PZ -0.01178 0.01178 -0.01505 0.00272 -0.00120 111 15 H 1S -0.15970 -0.04087 -0.15970 -0.15842 0.01720 112 2S -0.09186 -0.40626 -0.09186 -0.48378 0.20872 113 3PX 0.01178 -0.01505 0.01178 -0.00272 0.00104 114 3PY -0.02916 -0.02731 -0.00010 0.00271 0.02834 115 3PZ -0.00010 -0.02731 -0.02916 0.00271 -0.01881 116 16 H 1S 0.04087 0.15970 -0.15970 -0.15842 -0.03710 117 2S 0.40626 0.09186 -0.09186 -0.48378 -0.45011 118 3PX -0.02731 -0.02916 0.00010 -0.00271 0.00916 119 3PY -0.01505 0.01178 -0.01178 0.00272 0.00224 120 3PZ 0.02731 0.00010 -0.02916 0.00271 -0.01139 121 17 P 1S 0.00000 0.00000 0.00000 -0.04917 0.00000 122 2S 0.00000 0.00000 0.00000 -0.07939 0.00000 123 2PX 0.00000 -0.00748 0.00000 0.00000 0.00000 124 2PY -0.00748 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.00748 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 -1.71823 0.00000 127 3PX 0.00000 0.00652 0.00000 0.00000 0.00000 128 3PY 0.00652 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00652 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 6.72681 0.00000 131 4PX 0.00000 1.85426 0.00000 0.00000 0.00000 132 4PY 1.85426 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.85426 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.05544 -0.42985 135 5YY 0.00000 0.00000 0.00000 0.05544 0.92697 136 5ZZ 0.00000 0.00000 0.00000 0.05544 -0.49712 137 5XY 0.00000 0.00000 -0.21614 0.00000 0.00000 138 5XZ -0.21614 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.21614 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 0.56977 0.57685 0.57685 0.57685 0.68546 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00137 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12648 3 2PX 0.11704 -0.22497 -0.22497 0.00000 -0.26583 4 2PY -0.00553 0.22497 0.00000 -0.22497 0.06793 5 2PZ -0.11151 0.00000 0.22497 0.22497 0.06793 6 3S 0.00000 0.00000 0.00000 0.00000 0.19210 7 3PX -0.46701 0.64510 0.64510 0.00000 0.36014 8 3PY 0.02206 -0.64510 0.00000 0.64510 0.07775 9 3PZ 0.44494 0.00000 -0.64510 -0.64510 0.07775 10 4XX -0.08593 0.02731 0.02731 0.00000 -0.04249 11 4YY 0.00406 -0.02731 0.00000 0.02731 0.01646 12 4ZZ 0.08187 0.00000 -0.02731 -0.02731 0.01646 13 4XY -0.01946 0.00000 -0.05559 -0.05559 0.04305 14 4XZ -0.00097 -0.05559 0.00000 0.05559 0.04305 15 4YZ 0.02043 0.05559 0.05559 0.00000 -0.11401 16 2 H 1S 0.00155 -0.27070 0.00000 0.27070 0.20616 17 2S 0.01886 -0.14107 0.00000 0.14107 -0.56454 18 3PX -0.02701 0.02582 0.03062 0.00929 -0.01639 19 3PY 0.00009 -0.00988 0.00000 0.00988 -0.02292 20 3PZ 0.02615 -0.00929 -0.03062 -0.02582 0.03541 21 3 H 1S 0.03135 0.00000 -0.27070 -0.27070 0.20616 22 2S 0.38037 0.00000 -0.14107 -0.14107 -0.56454 23 3PX -0.02294 0.03062 0.02582 -0.00929 -0.01639 24 3PY 0.00557 -0.03062 -0.00929 0.02582 0.03541 25 3PZ 0.00189 0.00000 -0.00988 -0.00988 -0.02292 26 4 H 1S -0.03291 0.27070 0.27070 0.00000 -0.43269 27 2S -0.39923 0.14107 0.14107 0.00000 0.51944 28 3PX -0.00199 0.00988 0.00988 0.00000 0.02402 29 3PY -0.00321 -0.02582 0.00929 0.03062 -0.01853 30 3PZ 0.02144 0.00929 -0.02582 -0.03062 -0.01853 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00137 32 2S 0.00000 0.00000 0.00000 0.00000 0.12648 33 2PX -0.11704 0.22497 -0.22497 0.00000 -0.26583 34 2PY 0.00553 -0.22497 0.00000 -0.22497 0.06793 35 2PZ -0.11151 0.00000 -0.22497 -0.22497 -0.06793 36 3S 0.00000 0.00000 0.00000 0.00000 -0.19210 37 3PX 0.46701 -0.64510 0.64510 0.00000 0.36014 38 3PY -0.02206 0.64510 0.00000 0.64510 0.07775 39 3PZ 0.44494 0.00000 0.64510 0.64510 -0.07775 40 4XX -0.08593 0.02731 -0.02731 0.00000 0.04249 41 4YY 0.00406 -0.02731 0.00000 -0.02731 -0.01646 42 4ZZ 0.08187 0.00000 0.02731 0.02731 -0.01646 43 4XY -0.01946 0.00000 0.05559 0.05559 -0.04305 44 4XZ 0.00097 0.05559 0.00000 0.05559 0.04305 45 4YZ -0.02043 -0.05559 0.05559 0.00000 -0.11401 46 6 H 1S 0.00155 -0.27070 0.00000 -0.27070 -0.20616 47 2S 0.01886 -0.14107 0.00000 -0.14107 0.56454 48 3PX 0.02701 -0.02582 0.03062 0.00929 -0.01639 49 3PY -0.00009 0.00988 0.00000 0.00988 -0.02292 50 3PZ 0.02615 -0.00929 0.03062 0.02582 -0.03541 51 7 H 1S 0.03135 0.00000 0.27070 0.27070 -0.20616 52 2S 0.38037 0.00000 0.14107 0.14107 0.56454 53 3PX 0.02294 -0.03062 0.02582 -0.00929 -0.01639 54 3PY -0.00557 0.03062 -0.00929 0.02582 0.03541 55 3PZ 0.00189 0.00000 0.00988 0.00988 0.02292 56 8 H 1S -0.03291 0.27070 -0.27070 0.00000 0.43269 57 2S -0.39923 0.14107 -0.14107 0.00000 -0.51944 58 3PX 0.00199 -0.00988 0.00988 0.00000 0.02402 59 3PY 0.00321 0.02582 0.00929 0.03062 -0.01853 60 3PZ 0.02144 0.00929 0.02582 0.03062 0.01853 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00137 62 2S 0.00000 0.00000 0.00000 0.00000 0.12648 63 2PX -0.11704 -0.22497 0.22497 0.00000 -0.26583 64 2PY -0.00553 -0.22497 0.00000 0.22497 -0.06793 65 2PZ 0.11151 0.00000 -0.22497 0.22497 0.06793 66 3S 0.00000 0.00000 0.00000 0.00000 -0.19210 67 3PX 0.46701 0.64510 -0.64510 0.00000 0.36014 68 3PY 0.02206 0.64510 0.00000 -0.64510 -0.07775 69 3PZ -0.44494 0.00000 0.64510 -0.64510 0.07775 70 4XX -0.08593 -0.02731 0.02731 0.00000 0.04249 71 4YY 0.00406 0.02731 0.00000 -0.02731 -0.01646 72 4ZZ 0.08187 0.00000 -0.02731 0.02731 -0.01646 73 4XY 0.01946 0.00000 0.05559 -0.05559 0.04305 74 4XZ -0.00097 0.05559 0.00000 -0.05559 -0.04305 75 4YZ -0.02043 0.05559 -0.05559 0.00000 -0.11401 76 10 H 1S -0.03291 -0.27070 0.27070 0.00000 0.43269 77 2S -0.39923 -0.14107 0.14107 0.00000 -0.51944 78 3PX 0.00199 0.00988 -0.00988 0.00000 0.02402 79 3PY -0.00321 0.02582 0.00929 -0.03062 0.01853 80 3PZ -0.02144 0.00929 0.02582 -0.03062 -0.01853 81 11 H 1S 0.00155 0.27070 0.00000 -0.27070 -0.20616 82 2S 0.01886 0.14107 0.00000 -0.14107 0.56454 83 3PX 0.02701 0.02582 -0.03062 0.00929 -0.01639 84 3PY 0.00009 0.00988 0.00000 -0.00988 0.02292 85 3PZ -0.02615 -0.00929 0.03062 -0.02582 0.03541 86 12 H 1S 0.03135 0.00000 -0.27070 0.27070 -0.20616 87 2S 0.38037 0.00000 -0.14107 0.14107 0.56454 88 3PX 0.02294 0.03062 -0.02582 -0.00929 -0.01639 89 3PY 0.00557 0.03062 -0.00929 -0.02582 -0.03541 90 3PZ -0.00189 0.00000 0.00988 -0.00988 -0.02292 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00137 92 2S 0.00000 0.00000 0.00000 0.00000 -0.12648 93 2PX 0.11704 0.22497 0.22497 0.00000 -0.26583 94 2PY 0.00553 0.22497 0.00000 0.22497 -0.06793 95 2PZ 0.11151 0.00000 0.22497 -0.22497 -0.06793 96 3S 0.00000 0.00000 0.00000 0.00000 0.19210 97 3PX -0.46701 -0.64510 -0.64510 0.00000 0.36014 98 3PY -0.02206 -0.64510 0.00000 -0.64510 -0.07775 99 3PZ -0.44494 0.00000 -0.64510 0.64510 -0.07775 100 4XX -0.08593 -0.02731 -0.02731 0.00000 -0.04249 101 4YY 0.00406 0.02731 0.00000 0.02731 0.01646 102 4ZZ 0.08187 0.00000 0.02731 -0.02731 0.01646 103 4XY 0.01946 0.00000 -0.05559 0.05559 -0.04305 104 4XZ 0.00097 -0.05559 0.00000 -0.05559 -0.04305 105 4YZ 0.02043 -0.05559 -0.05559 0.00000 -0.11401 106 14 H 1S 0.03135 0.00000 0.27070 -0.27070 0.20616 107 2S 0.38037 0.00000 0.14107 -0.14107 -0.56454 108 3PX -0.02294 -0.03062 -0.02582 -0.00929 -0.01639 109 3PY -0.00557 -0.03062 -0.00929 -0.02582 -0.03541 110 3PZ -0.00189 0.00000 -0.00988 0.00988 0.02292 111 15 H 1S -0.03291 -0.27070 -0.27070 0.00000 -0.43269 112 2S -0.39923 -0.14107 -0.14107 0.00000 0.51944 113 3PX -0.00199 -0.00988 -0.00988 0.00000 0.02402 114 3PY 0.00321 -0.02582 0.00929 -0.03062 0.01853 115 3PZ -0.02144 0.00929 -0.02582 0.03062 0.01853 116 16 H 1S 0.00155 0.27070 0.00000 0.27070 0.20616 117 2S 0.01886 0.14107 0.00000 0.14107 -0.56454 118 3PX -0.02701 -0.02582 -0.03062 0.00929 -0.01639 119 3PY -0.00009 -0.00988 0.00000 -0.00988 0.02292 120 3PZ -0.02615 -0.00929 -0.03062 0.02582 -0.03541 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.04313 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.29325 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 1.15200 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.82220 0.00000 0.00000 0.00000 0.00000 135 5YY -0.03884 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.78336 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 -0.09142 61 62 63 64 65 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 1 1 C 1S -0.00137 -0.00137 0.00000 0.00000 0.00000 2 2S -0.12648 -0.12648 0.00000 0.00000 0.00000 3 2PX 0.06793 0.06793 0.32151 0.00000 0.32151 4 2PY 0.06793 -0.26583 -0.32151 -0.32151 0.00000 5 2PZ -0.26583 0.06793 0.00000 0.32151 -0.32151 6 3S 0.19210 0.19210 0.00000 0.00000 0.00000 7 3PX 0.07775 0.07775 -0.70657 0.00000 -0.70657 8 3PY 0.07775 0.36014 0.70657 0.70657 0.00000 9 3PZ 0.36014 0.07775 0.00000 -0.70657 0.70657 10 4XX 0.01646 0.01646 -0.02162 0.00000 -0.02162 11 4YY 0.01646 -0.04249 0.02162 0.02162 0.00000 12 4ZZ -0.04249 0.01646 0.00000 -0.02162 0.02162 13 4XY -0.11401 0.04305 0.00000 0.08536 -0.08536 14 4XZ 0.04305 -0.11401 -0.08536 -0.08536 0.00000 15 4YZ 0.04305 0.04305 0.08536 0.00000 0.08536 16 2 H 1S 0.20616 -0.43269 -0.29265 -0.29265 0.00000 17 2S -0.56454 0.51944 0.89719 0.89719 0.00000 18 3PX 0.03541 -0.01853 -0.02493 -0.03438 0.00505 19 3PY -0.02292 0.02402 0.02027 0.02027 0.00000 20 3PZ -0.01639 -0.01853 -0.03438 -0.02493 -0.00505 21 3 H 1S -0.43269 0.20616 0.00000 0.29265 -0.29265 22 2S 0.51944 -0.56454 0.00000 -0.89719 0.89719 23 3PX -0.01853 0.03541 0.00505 0.03438 -0.02493 24 3PY -0.01853 -0.01639 -0.00505 0.02493 -0.03438 25 3PZ 0.02402 -0.02292 0.00000 -0.02027 0.02027 26 4 H 1S 0.20616 0.20616 0.29265 0.00000 0.29265 27 2S -0.56454 -0.56454 -0.89719 0.00000 -0.89719 28 3PX -0.02292 -0.02292 -0.02027 0.00000 -0.02027 29 3PY 0.03541 -0.01639 0.02493 -0.00505 0.03438 30 3PZ -0.01639 0.03541 0.03438 0.00505 0.02493 31 5 C 1S -0.00137 0.00137 0.00000 0.00000 0.00000 32 2S -0.12648 0.12648 0.00000 0.00000 0.00000 33 2PX -0.06793 0.06793 -0.32151 0.00000 0.32151 34 2PY -0.06793 -0.26583 0.32151 -0.32151 0.00000 35 2PZ -0.26583 -0.06793 0.00000 -0.32151 0.32151 36 3S 0.19210 -0.19210 0.00000 0.00000 0.00000 37 3PX -0.07775 0.07775 0.70657 0.00000 -0.70657 38 3PY -0.07775 0.36014 -0.70657 0.70657 0.00000 39 3PZ 0.36014 -0.07775 0.00000 0.70657 -0.70657 40 4XX 0.01646 -0.01646 -0.02162 0.00000 0.02162 41 4YY 0.01646 0.04249 0.02162 -0.02162 0.00000 42 4ZZ -0.04249 -0.01646 0.00000 0.02162 -0.02162 43 4XY -0.11401 -0.04305 0.00000 -0.08536 0.08536 44 4XZ -0.04305 -0.11401 0.08536 -0.08536 0.00000 45 4YZ -0.04305 0.04305 -0.08536 0.00000 0.08536 46 6 H 1S 0.20616 0.43269 -0.29265 0.29265 0.00000 47 2S -0.56454 -0.51944 0.89719 -0.89719 0.00000 48 3PX -0.03541 -0.01853 0.02493 -0.03438 0.00505 49 3PY 0.02292 0.02402 -0.02027 0.02027 0.00000 50 3PZ -0.01639 0.01853 -0.03438 0.02493 0.00505 51 7 H 1S -0.43269 -0.20616 0.00000 -0.29265 0.29265 52 2S 0.51944 0.56454 0.00000 0.89719 -0.89719 53 3PX 0.01853 0.03541 -0.00505 0.03438 -0.02493 54 3PY 0.01853 -0.01639 0.00505 0.02493 -0.03438 55 3PZ 0.02402 0.02292 0.00000 0.02027 -0.02027 56 8 H 1S 0.20616 -0.20616 0.29265 0.00000 -0.29265 57 2S -0.56454 0.56454 -0.89719 0.00000 0.89719 58 3PX 0.02292 -0.02292 0.02027 0.00000 -0.02027 59 3PY -0.03541 -0.01639 -0.02493 -0.00505 0.03438 60 3PZ -0.01639 -0.03541 0.03438 -0.00505 -0.02493 61 9 C 1S 0.00137 -0.00137 0.00000 0.00000 0.00000 62 2S 0.12648 -0.12648 0.00000 0.00000 0.00000 63 2PX 0.06793 -0.06793 0.32151 0.00000 -0.32151 64 2PY -0.06793 -0.26583 0.32151 0.32151 0.00000 65 2PZ -0.26583 -0.06793 0.00000 0.32151 0.32151 66 3S -0.19210 0.19210 0.00000 0.00000 0.00000 67 3PX 0.07775 -0.07775 -0.70657 0.00000 0.70657 68 3PY -0.07775 0.36014 -0.70657 -0.70657 0.00000 69 3PZ 0.36014 -0.07775 0.00000 -0.70657 -0.70657 70 4XX -0.01646 0.01646 0.02162 0.00000 -0.02162 71 4YY -0.01646 -0.04249 -0.02162 -0.02162 0.00000 72 4ZZ 0.04249 0.01646 0.00000 0.02162 0.02162 73 4XY -0.11401 -0.04305 0.00000 0.08536 0.08536 74 4XZ -0.04305 -0.11401 0.08536 0.08536 0.00000 75 4YZ 0.04305 -0.04305 0.08536 0.00000 -0.08536 76 10 H 1S -0.20616 0.20616 -0.29265 0.00000 0.29265 77 2S 0.56454 -0.56454 0.89719 0.00000 -0.89719 78 3PX -0.02292 0.02292 -0.02027 0.00000 0.02027 79 3PY -0.03541 -0.01639 -0.02493 0.00505 0.03438 80 3PZ -0.01639 -0.03541 0.03438 0.00505 -0.02493 81 11 H 1S -0.20616 -0.43269 0.29265 0.29265 0.00000 82 2S 0.56454 0.51944 -0.89719 -0.89719 0.00000 83 3PX 0.03541 0.01853 -0.02493 -0.03438 -0.00505 84 3PY 0.02292 0.02402 -0.02027 -0.02027 0.00000 85 3PZ -0.01639 0.01853 -0.03438 -0.02493 0.00505 86 12 H 1S 0.43269 0.20616 0.00000 -0.29265 -0.29265 87 2S -0.51944 -0.56454 0.00000 0.89719 0.89719 88 3PX -0.01853 -0.03541 0.00505 0.03438 0.02493 89 3PY 0.01853 -0.01639 0.00505 -0.02493 -0.03438 90 3PZ 0.02402 0.02292 0.00000 -0.02027 -0.02027 91 13 C 1S 0.00137 0.00137 0.00000 0.00000 0.00000 92 2S 0.12648 0.12648 0.00000 0.00000 0.00000 93 2PX -0.06793 -0.06793 -0.32151 0.00000 -0.32151 94 2PY 0.06793 -0.26583 -0.32151 0.32151 0.00000 95 2PZ -0.26583 0.06793 0.00000 -0.32151 -0.32151 96 3S -0.19210 -0.19210 0.00000 0.00000 0.00000 97 3PX -0.07775 -0.07775 0.70657 0.00000 0.70657 98 3PY 0.07775 0.36014 0.70657 -0.70657 0.00000 99 3PZ 0.36014 0.07775 0.00000 0.70657 0.70657 100 4XX -0.01646 -0.01646 0.02162 0.00000 0.02162 101 4YY -0.01646 0.04249 -0.02162 0.02162 0.00000 102 4ZZ 0.04249 -0.01646 0.00000 -0.02162 -0.02162 103 4XY -0.11401 0.04305 0.00000 -0.08536 -0.08536 104 4XZ 0.04305 -0.11401 -0.08536 0.08536 0.00000 105 4YZ -0.04305 -0.04305 -0.08536 0.00000 -0.08536 106 14 H 1S 0.43269 -0.20616 0.00000 0.29265 0.29265 107 2S -0.51944 0.56454 0.00000 -0.89719 -0.89719 108 3PX 0.01853 -0.03541 -0.00505 0.03438 0.02493 109 3PY -0.01853 -0.01639 -0.00505 -0.02493 -0.03438 110 3PZ 0.02402 -0.02292 0.00000 0.02027 0.02027 111 15 H 1S -0.20616 -0.20616 -0.29265 0.00000 -0.29265 112 2S 0.56454 0.56454 0.89719 0.00000 0.89719 113 3PX 0.02292 0.02292 0.02027 0.00000 0.02027 114 3PY 0.03541 -0.01639 0.02493 0.00505 0.03438 115 3PZ -0.01639 0.03541 0.03438 -0.00505 0.02493 116 16 H 1S -0.20616 0.43269 0.29265 -0.29265 0.00000 117 2S 0.56454 -0.51944 -0.89719 0.89719 0.00000 118 3PX -0.03541 0.01853 0.02493 -0.03438 -0.00505 119 3PY -0.02292 0.02402 0.02027 -0.02027 0.00000 120 3PZ -0.01639 -0.01853 -0.03438 0.02493 -0.00505 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.04313 0.00000 0.00000 0.00000 125 2PZ 0.04313 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 -0.29325 0.00000 0.00000 0.00000 129 3PZ -0.29325 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.15200 0.00000 0.00000 0.00000 133 4PZ 1.15200 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY -0.09142 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.09142 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.71107 0.71606 0.71606 0.71606 0.74103 1 1 C 1S 0.02750 -0.01520 -0.01520 -0.01520 0.00000 2 2S -0.64713 -0.18081 -0.18081 -0.18081 0.00000 3 2PX -0.12002 -0.22690 -0.32344 -0.22690 0.07831 4 2PY -0.12002 -0.32344 -0.22690 -0.22690 0.19312 5 2PZ -0.12002 -0.22690 -0.22690 -0.32344 -0.27143 6 3S 1.15153 0.97402 0.97402 0.97402 0.00000 7 3PX 0.34930 0.11897 0.49552 0.11897 -0.12720 8 3PY 0.34930 0.49552 0.11897 0.11897 -0.31370 9 3PZ 0.34930 0.11897 0.11897 0.49552 0.44090 10 4XX -0.00898 0.00606 -0.01796 0.00606 0.01009 11 4YY -0.00898 -0.01796 0.00606 0.00606 0.02490 12 4ZZ -0.00898 0.00606 0.00606 -0.01796 -0.03499 13 4XY -0.04021 -0.04472 -0.04472 -0.01563 -0.09562 14 4XZ -0.04021 -0.01563 -0.04472 -0.04472 0.06803 15 4YZ -0.04021 -0.04472 -0.01563 -0.04472 0.02759 16 2 H 1S 0.24592 0.22753 0.06425 0.06425 0.29547 17 2S -0.61975 -0.37136 -0.31100 -0.31100 -0.59997 18 3PX 0.01866 0.00053 0.01642 0.00532 0.03652 19 3PY -0.03560 -0.02224 -0.01699 -0.01699 -0.01860 20 3PZ 0.01866 0.00053 0.00532 0.01642 -0.00497 21 3 H 1S 0.24592 0.06425 0.06425 0.22753 -0.41528 22 2S -0.61975 -0.31100 -0.31100 -0.37136 0.84323 23 3PX 0.01866 0.00532 0.01642 0.00053 -0.02898 24 3PY 0.01866 0.01642 0.00532 0.00053 -0.01536 25 3PZ -0.03560 -0.01699 -0.01699 -0.02224 0.02614 26 4 H 1S 0.24592 0.06425 0.22753 0.06425 0.11981 27 2S -0.61975 -0.31100 -0.37136 -0.31100 -0.24327 28 3PX -0.03560 -0.01699 -0.02224 -0.01699 -0.00754 29 3PY 0.01866 0.01642 0.00053 0.00532 0.03395 30 3PZ 0.01866 0.00532 0.00053 0.01642 -0.02116 31 5 C 1S 0.02750 0.01520 0.01520 -0.01520 0.00000 32 2S -0.64713 0.18081 0.18081 -0.18081 0.00000 33 2PX 0.12002 -0.22690 -0.32344 0.22690 -0.07831 34 2PY 0.12002 -0.32344 -0.22690 0.22690 -0.19312 35 2PZ -0.12002 0.22690 0.22690 -0.32344 -0.27143 36 3S 1.15153 -0.97402 -0.97402 0.97402 0.00000 37 3PX -0.34930 0.11897 0.49552 -0.11897 0.12720 38 3PY -0.34930 0.49552 0.11897 -0.11897 0.31370 39 3PZ 0.34930 -0.11897 -0.11897 0.49552 0.44090 40 4XX -0.00898 -0.00606 0.01796 0.00606 0.01009 41 4YY -0.00898 0.01796 -0.00606 0.00606 0.02490 42 4ZZ -0.00898 -0.00606 -0.00606 -0.01796 -0.03499 43 4XY -0.04021 0.04472 0.04472 -0.01563 -0.09562 44 4XZ 0.04021 -0.01563 -0.04472 0.04472 -0.06803 45 4YZ 0.04021 -0.04472 -0.01563 0.04472 -0.02759 46 6 H 1S 0.24592 -0.22753 -0.06425 0.06425 0.29547 47 2S -0.61975 0.37136 0.31100 -0.31100 -0.59997 48 3PX -0.01866 0.00053 0.01642 -0.00532 -0.03652 49 3PY 0.03560 -0.02224 -0.01699 0.01699 0.01860 50 3PZ 0.01866 -0.00053 -0.00532 0.01642 -0.00497 51 7 H 1S 0.24592 -0.06425 -0.06425 0.22753 -0.41528 52 2S -0.61975 0.31100 0.31100 -0.37136 0.84323 53 3PX -0.01866 0.00532 0.01642 -0.00053 0.02898 54 3PY -0.01866 0.01642 0.00532 -0.00053 0.01536 55 3PZ -0.03560 0.01699 0.01699 -0.02224 0.02614 56 8 H 1S 0.24592 -0.06425 -0.22753 0.06425 0.11981 57 2S -0.61975 0.31100 0.37136 -0.31100 -0.24327 58 3PX 0.03560 -0.01699 -0.02224 0.01699 0.00754 59 3PY -0.01866 0.01642 0.00053 -0.00532 -0.03395 60 3PZ 0.01866 -0.00532 -0.00053 0.01642 -0.02116 61 9 C 1S 0.02750 -0.01520 0.01520 0.01520 0.00000 62 2S -0.64713 -0.18081 0.18081 0.18081 0.00000 63 2PX 0.12002 0.22690 -0.32344 -0.22690 -0.07831 64 2PY -0.12002 -0.32344 0.22690 0.22690 0.19312 65 2PZ 0.12002 0.22690 -0.22690 -0.32344 0.27143 66 3S 1.15153 0.97402 -0.97402 -0.97402 0.00000 67 3PX -0.34930 -0.11897 0.49552 0.11897 0.12720 68 3PY 0.34930 0.49552 -0.11897 -0.11897 -0.31370 69 3PZ -0.34930 -0.11897 0.11897 0.49552 -0.44090 70 4XX -0.00898 0.00606 0.01796 -0.00606 0.01009 71 4YY -0.00898 -0.01796 -0.00606 -0.00606 0.02490 72 4ZZ -0.00898 0.00606 -0.00606 0.01796 -0.03499 73 4XY 0.04021 0.04472 -0.04472 -0.01563 0.09562 74 4XZ -0.04021 -0.01563 0.04472 0.04472 0.06803 75 4YZ 0.04021 0.04472 -0.01563 -0.04472 -0.02759 76 10 H 1S 0.24592 0.06425 -0.22753 -0.06425 0.11981 77 2S -0.61975 -0.31100 0.37136 0.31100 -0.24327 78 3PX 0.03560 0.01699 -0.02224 -0.01699 0.00754 79 3PY 0.01866 0.01642 -0.00053 -0.00532 0.03395 80 3PZ -0.01866 -0.00532 0.00053 0.01642 0.02116 81 11 H 1S 0.24592 0.22753 -0.06425 -0.06425 0.29547 82 2S -0.61975 -0.37136 0.31100 0.31100 -0.59997 83 3PX -0.01866 -0.00053 0.01642 0.00532 -0.03652 84 3PY -0.03560 -0.02224 0.01699 0.01699 -0.01860 85 3PZ -0.01866 -0.00053 0.00532 0.01642 0.00497 86 12 H 1S 0.24592 0.06425 -0.06425 -0.22753 -0.41528 87 2S -0.61975 -0.31100 0.31100 0.37136 0.84323 88 3PX -0.01866 -0.00532 0.01642 0.00053 0.02898 89 3PY 0.01866 0.01642 -0.00532 -0.00053 -0.01536 90 3PZ 0.03560 0.01699 -0.01699 -0.02224 -0.02614 91 13 C 1S 0.02750 0.01520 -0.01520 0.01520 0.00000 92 2S -0.64713 0.18081 -0.18081 0.18081 0.00000 93 2PX -0.12002 0.22690 -0.32344 0.22690 0.07831 94 2PY 0.12002 -0.32344 0.22690 -0.22690 -0.19312 95 2PZ 0.12002 -0.22690 0.22690 -0.32344 0.27143 96 3S 1.15153 -0.97402 0.97402 -0.97402 0.00000 97 3PX 0.34930 -0.11897 0.49552 -0.11897 -0.12720 98 3PY -0.34930 0.49552 -0.11897 0.11897 0.31370 99 3PZ -0.34930 0.11897 -0.11897 0.49552 -0.44090 100 4XX -0.00898 -0.00606 -0.01796 -0.00606 0.01009 101 4YY -0.00898 0.01796 0.00606 -0.00606 0.02490 102 4ZZ -0.00898 -0.00606 0.00606 0.01796 -0.03499 103 4XY 0.04021 -0.04472 0.04472 -0.01563 0.09562 104 4XZ 0.04021 -0.01563 0.04472 -0.04472 -0.06803 105 4YZ -0.04021 0.04472 -0.01563 0.04472 0.02759 106 14 H 1S 0.24592 -0.06425 0.06425 -0.22753 -0.41528 107 2S -0.61975 0.31100 -0.31100 0.37136 0.84323 108 3PX 0.01866 -0.00532 0.01642 -0.00053 -0.02898 109 3PY -0.01866 0.01642 -0.00532 0.00053 0.01536 110 3PZ 0.03560 -0.01699 0.01699 -0.02224 -0.02614 111 15 H 1S 0.24592 -0.06425 0.22753 -0.06425 0.11981 112 2S -0.61975 0.31100 -0.37136 0.31100 -0.24327 113 3PX -0.03560 0.01699 -0.02224 0.01699 -0.00754 114 3PY -0.01866 0.01642 -0.00053 0.00532 -0.03395 115 3PZ -0.01866 0.00532 -0.00053 0.01642 0.02116 116 16 H 1S 0.24592 -0.22753 0.06425 -0.06425 0.29547 117 2S -0.61975 0.37136 -0.31100 0.31100 -0.59997 118 3PX 0.01866 -0.00053 0.01642 -0.00532 0.03652 119 3PY 0.03560 -0.02224 0.01699 -0.01699 0.01860 120 3PZ -0.01866 0.00053 -0.00532 0.01642 0.00497 121 17 P 1S -0.00985 0.00000 0.00000 0.00000 0.00000 122 2S -0.07659 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.02701 0.00000 0.00000 124 2PY 0.00000 0.02701 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.02701 0.00000 126 3S -0.50989 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.03242 0.00000 0.00000 128 3PY 0.00000 0.03242 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.03242 0.00000 130 4S 1.85663 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.80058 0.00000 0.00000 132 4PY 0.00000 -0.80058 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.80058 0.00000 134 5XX -0.03917 0.00000 0.00000 0.00000 -0.03189 135 5YY -0.03917 0.00000 0.00000 0.00000 -0.07864 136 5ZZ -0.03917 0.00000 0.00000 0.00000 0.11052 137 5XY 0.00000 0.00000 0.00000 -0.63975 0.00000 138 5XZ 0.00000 -0.63975 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 -0.63975 0.00000 0.00000 71 72 73 74 75 (E)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09562 1 1 C 1S 0.00000 0.03568 0.03568 0.03568 -0.06790 2 2S 0.00000 -0.63938 -0.63938 -0.63938 -0.91202 3 2PX -0.26821 0.02659 -0.00263 -0.00263 0.16694 4 2PY 0.20192 -0.00263 0.02659 -0.00263 0.01111 5 2PZ 0.06629 -0.00263 -0.00263 0.02659 0.01111 6 3S 0.00000 1.08292 1.08292 1.08292 2.38150 7 3PX 0.43567 0.10713 0.25102 0.25102 -0.37670 8 3PY -0.32799 0.25102 0.10713 0.25102 -0.06790 9 3PZ -0.10768 0.25102 0.25102 0.10713 -0.06790 10 4XX -0.03458 0.02383 -0.01385 -0.01385 0.00063 11 4YY 0.02603 -0.01385 0.02383 -0.01385 -0.07567 12 4ZZ 0.00855 -0.01385 -0.01385 0.02383 -0.07567 13 4XY 0.02335 -0.01022 -0.01022 0.00287 -0.02779 14 4XZ 0.07113 -0.01022 0.00287 -0.01022 -0.02779 15 4YZ -0.09448 0.00287 -0.01022 -0.01022 -0.01558 16 2 H 1S 0.30893 0.23219 0.24444 0.23219 -0.27173 17 2S -0.62729 -0.55661 -0.56442 -0.55661 -0.08351 18 3PX -0.00335 0.02051 0.02698 0.01472 -0.00341 19 3PY -0.01944 -0.02600 -0.01738 -0.02600 0.01817 20 3PZ 0.03633 0.01472 0.02698 0.02051 0.00178 21 3 H 1S 0.10142 0.23219 0.23219 0.24444 -0.27173 22 2S -0.20594 -0.55661 -0.55661 -0.56442 -0.08351 23 3PX -0.02247 0.02051 0.01472 0.02698 -0.00341 24 3PY 0.03330 0.01472 0.02051 0.02698 0.00178 25 3PZ -0.00638 -0.02600 -0.02600 -0.01738 0.01817 26 4 H 1S -0.41035 0.24444 0.23219 0.23219 -0.20838 27 2S 0.83323 -0.56442 -0.55661 -0.55661 -0.58080 28 3PX 0.02583 -0.01738 -0.02600 -0.02600 -0.06285 29 3PY -0.01386 0.02698 0.02051 0.01472 -0.03161 30 3PZ -0.02995 0.02698 0.01472 0.02051 -0.03161 31 5 C 1S 0.00000 -0.03568 -0.03568 0.03568 0.06790 32 2S 0.00000 0.63938 0.63938 -0.63938 0.91202 33 2PX 0.26821 0.02659 -0.00263 0.00263 0.16694 34 2PY -0.20192 -0.00263 0.02659 0.00263 0.01111 35 2PZ 0.06629 0.00263 0.00263 0.02659 -0.01111 36 3S 0.00000 -1.08292 -1.08292 1.08292 -2.38150 37 3PX -0.43567 0.10713 0.25102 -0.25102 -0.37670 38 3PY 0.32799 0.25102 0.10713 -0.25102 -0.06790 39 3PZ -0.10768 -0.25102 -0.25102 0.10713 0.06790 40 4XX -0.03458 -0.02383 0.01385 -0.01385 -0.00063 41 4YY 0.02603 0.01385 -0.02383 -0.01385 0.07567 42 4ZZ 0.00855 0.01385 0.01385 0.02383 0.07567 43 4XY 0.02335 0.01022 0.01022 0.00287 0.02779 44 4XZ -0.07113 -0.01022 0.00287 0.01022 -0.02779 45 4YZ 0.09448 0.00287 -0.01022 0.01022 -0.01558 46 6 H 1S 0.30893 -0.23219 -0.24444 0.23219 0.27173 47 2S -0.62729 0.55661 0.56442 -0.55661 0.08351 48 3PX 0.00335 0.02051 0.02698 -0.01472 -0.00341 49 3PY 0.01944 -0.02600 -0.01738 0.02600 0.01817 50 3PZ 0.03633 -0.01472 -0.02698 0.02051 -0.00178 51 7 H 1S 0.10142 -0.23219 -0.23219 0.24444 0.27173 52 2S -0.20594 0.55661 0.55661 -0.56442 0.08351 53 3PX 0.02247 0.02051 0.01472 -0.02698 -0.00341 54 3PY -0.03330 0.01472 0.02051 -0.02698 0.00178 55 3PZ -0.00638 0.02600 0.02600 -0.01738 -0.01817 56 8 H 1S -0.41035 -0.24444 -0.23219 0.23219 0.20838 57 2S 0.83323 0.56442 0.55661 -0.55661 0.58080 58 3PX -0.02583 -0.01738 -0.02600 0.02600 -0.06285 59 3PY 0.01386 0.02698 0.02051 -0.01472 -0.03161 60 3PZ -0.02995 -0.02698 -0.01472 0.02051 0.03161 61 9 C 1S 0.00000 -0.03568 0.03568 -0.03568 0.06790 62 2S 0.00000 0.63938 -0.63938 0.63938 0.91202 63 2PX 0.26821 0.02659 0.00263 -0.00263 0.16694 64 2PY 0.20192 0.00263 0.02659 0.00263 -0.01111 65 2PZ -0.06629 -0.00263 0.00263 0.02659 0.01111 66 3S 0.00000 -1.08292 1.08292 -1.08292 -2.38150 67 3PX -0.43567 0.10713 -0.25102 0.25102 -0.37670 68 3PY -0.32799 -0.25102 0.10713 -0.25102 0.06790 69 3PZ 0.10768 0.25102 -0.25102 0.10713 -0.06790 70 4XX -0.03458 -0.02383 -0.01385 0.01385 -0.00063 71 4YY 0.02603 0.01385 0.02383 0.01385 0.07567 72 4ZZ 0.00855 0.01385 -0.01385 -0.02383 0.07567 73 4XY -0.02335 -0.01022 0.01022 0.00287 -0.02779 74 4XZ 0.07113 0.01022 0.00287 0.01022 0.02779 75 4YZ 0.09448 0.00287 0.01022 -0.01022 -0.01558 76 10 H 1S -0.41035 -0.24444 0.23219 -0.23219 0.20838 77 2S 0.83323 0.56442 -0.55661 0.55661 0.58080 78 3PX -0.02583 -0.01738 0.02600 -0.02600 -0.06285 79 3PY -0.01386 -0.02698 0.02051 -0.01472 0.03161 80 3PZ 0.02995 0.02698 -0.01472 0.02051 -0.03161 81 11 H 1S 0.30893 -0.23219 0.24444 -0.23219 0.27173 82 2S -0.62729 0.55661 -0.56442 0.55661 0.08351 83 3PX 0.00335 0.02051 -0.02698 0.01472 -0.00341 84 3PY -0.01944 0.02600 -0.01738 0.02600 -0.01817 85 3PZ -0.03633 0.01472 -0.02698 0.02051 0.00178 86 12 H 1S 0.10142 -0.23219 0.23219 -0.24444 0.27173 87 2S -0.20594 0.55661 -0.55661 0.56442 0.08351 88 3PX 0.02247 0.02051 -0.01472 0.02698 -0.00341 89 3PY 0.03330 -0.01472 0.02051 -0.02698 -0.00178 90 3PZ 0.00638 -0.02600 0.02600 -0.01738 0.01817 91 13 C 1S 0.00000 0.03568 -0.03568 -0.03568 -0.06790 92 2S 0.00000 -0.63938 0.63938 0.63938 -0.91202 93 2PX -0.26821 0.02659 0.00263 0.00263 0.16694 94 2PY -0.20192 0.00263 0.02659 -0.00263 -0.01111 95 2PZ -0.06629 0.00263 -0.00263 0.02659 -0.01111 96 3S 0.00000 1.08292 -1.08292 -1.08292 2.38150 97 3PX 0.43567 0.10713 -0.25102 -0.25102 -0.37670 98 3PY 0.32799 -0.25102 0.10713 0.25102 0.06790 99 3PZ 0.10768 -0.25102 0.25102 0.10713 0.06790 100 4XX -0.03458 0.02383 0.01385 0.01385 0.00063 101 4YY 0.02603 -0.01385 -0.02383 0.01385 -0.07567 102 4ZZ 0.00855 -0.01385 0.01385 -0.02383 -0.07567 103 4XY -0.02335 0.01022 -0.01022 0.00287 0.02779 104 4XZ -0.07113 0.01022 0.00287 -0.01022 0.02779 105 4YZ -0.09448 0.00287 0.01022 0.01022 -0.01558 106 14 H 1S 0.10142 0.23219 -0.23219 -0.24444 -0.27173 107 2S -0.20594 -0.55661 0.55661 0.56442 -0.08351 108 3PX -0.02247 0.02051 -0.01472 -0.02698 -0.00341 109 3PY -0.03330 -0.01472 0.02051 0.02698 -0.00178 110 3PZ 0.00638 0.02600 -0.02600 -0.01738 -0.01817 111 15 H 1S -0.41035 0.24444 -0.23219 -0.23219 -0.20838 112 2S 0.83323 -0.56442 0.55661 0.55661 -0.58080 113 3PX 0.02583 -0.01738 0.02600 0.02600 -0.06285 114 3PY 0.01386 -0.02698 0.02051 0.01472 0.03161 115 3PZ 0.02995 -0.02698 0.01472 0.02051 0.03161 116 16 H 1S 0.30893 0.23219 -0.24444 -0.23219 -0.27173 117 2S -0.62729 -0.55661 0.56442 0.55661 -0.08351 118 3PX -0.00335 0.02051 -0.02698 -0.01472 -0.00341 119 3PY 0.01944 0.02600 -0.01738 -0.02600 -0.01817 120 3PZ -0.03633 -0.01472 0.02698 0.02051 -0.00178 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.01547 0.00000 0.00000 0.04659 124 2PY 0.00000 0.00000 -0.01547 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.01547 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.07715 0.00000 0.00000 -0.41616 128 3PY 0.00000 0.00000 -0.07715 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.07715 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.86368 0.00000 0.00000 -0.99957 132 4PY 0.00000 0.00000 0.86368 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.86368 0.00000 134 5XX 0.10921 0.00000 0.00000 0.00000 0.00000 135 5YY -0.08222 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.02699 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.57479 0.00000 138 5XZ 0.00000 0.00000 0.57479 0.00000 0.00000 139 5YZ 0.00000 0.57479 0.00000 0.00000 -0.38228 76 77 78 79 80 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.09562 1.09562 1.22824 1.22824 1.22824 1 1 C 1S -0.06790 -0.06790 0.00000 0.00000 0.00000 2 2S -0.91202 -0.91202 0.00000 0.00000 0.00000 3 2PX 0.01111 0.01111 0.00000 0.05515 0.05515 4 2PY 0.16694 0.01111 0.05515 0.00000 -0.05515 5 2PZ 0.01111 0.16694 -0.05515 -0.05515 0.00000 6 3S 2.38150 2.38150 0.00000 0.00000 0.00000 7 3PX -0.06790 -0.06790 0.00000 -0.18614 -0.18614 8 3PY -0.37670 -0.06790 -0.18614 0.00000 0.18614 9 3PZ -0.06790 -0.37670 0.18614 0.18614 0.00000 10 4XX -0.07567 -0.07567 0.00000 0.31128 0.31128 11 4YY 0.00063 -0.07567 0.31128 0.00000 -0.31128 12 4ZZ -0.07567 0.00063 -0.31128 -0.31128 0.00000 13 4XY -0.02779 -0.01558 0.01676 0.01676 0.00000 14 4XZ -0.01558 -0.02779 -0.01676 0.00000 0.01676 15 4YZ -0.02779 -0.02779 0.00000 -0.01676 -0.01676 16 2 H 1S -0.20838 -0.27173 -0.01380 0.00000 0.01380 17 2S -0.58080 -0.08351 -0.12538 0.00000 0.12538 18 3PX -0.03161 0.00178 -0.01748 0.07177 0.08832 19 3PY -0.06285 0.01817 -0.11600 0.00000 0.11600 20 3PZ -0.03161 -0.00341 -0.08832 -0.07177 0.01748 21 3 H 1S -0.27173 -0.20838 0.01380 0.01380 0.00000 22 2S -0.08351 -0.58080 0.12538 0.12538 0.00000 23 3PX 0.00178 -0.03161 0.01748 0.08832 0.07177 24 3PY -0.00341 -0.03161 0.08832 0.01748 -0.07177 25 3PZ 0.01817 -0.06285 0.11600 0.11600 0.00000 26 4 H 1S -0.27173 -0.27173 0.00000 -0.01380 -0.01380 27 2S -0.08351 -0.08351 0.00000 -0.12538 -0.12538 28 3PX 0.01817 0.01817 0.00000 -0.11600 -0.11600 29 3PY -0.00341 0.00178 0.07177 -0.01748 -0.08832 30 3PZ 0.00178 -0.00341 -0.07177 -0.08832 -0.01748 31 5 C 1S 0.06790 -0.06790 0.00000 0.00000 0.00000 32 2S 0.91202 -0.91202 0.00000 0.00000 0.00000 33 2PX 0.01111 -0.01111 0.00000 0.05515 -0.05515 34 2PY 0.16694 -0.01111 0.05515 0.00000 0.05515 35 2PZ -0.01111 0.16694 0.05515 0.05515 0.00000 36 3S -2.38150 2.38150 0.00000 0.00000 0.00000 37 3PX -0.06790 0.06790 0.00000 -0.18614 0.18614 38 3PY -0.37670 0.06790 -0.18614 0.00000 -0.18614 39 3PZ 0.06790 -0.37670 -0.18614 -0.18614 0.00000 40 4XX 0.07567 -0.07567 0.00000 -0.31128 0.31128 41 4YY -0.00063 -0.07567 -0.31128 0.00000 -0.31128 42 4ZZ 0.07567 0.00063 0.31128 0.31128 0.00000 43 4XY 0.02779 -0.01558 -0.01676 -0.01676 0.00000 44 4XZ -0.01558 0.02779 -0.01676 0.00000 -0.01676 45 4YZ -0.02779 0.02779 0.00000 -0.01676 0.01676 46 6 H 1S 0.20838 -0.27173 0.01380 0.00000 0.01380 47 2S 0.58080 -0.08351 0.12538 0.00000 0.12538 48 3PX -0.03161 -0.00178 -0.01748 0.07177 -0.08832 49 3PY -0.06285 -0.01817 -0.11600 0.00000 -0.11600 50 3PZ 0.03161 -0.00341 0.08832 0.07177 0.01748 51 7 H 1S 0.27173 -0.20838 -0.01380 -0.01380 0.00000 52 2S 0.08351 -0.58080 -0.12538 -0.12538 0.00000 53 3PX 0.00178 0.03161 0.01748 0.08832 -0.07177 54 3PY -0.00341 0.03161 0.08832 0.01748 0.07177 55 3PZ -0.01817 -0.06285 -0.11600 -0.11600 0.00000 56 8 H 1S 0.27173 -0.27173 0.00000 0.01380 -0.01380 57 2S 0.08351 -0.08351 0.00000 0.12538 -0.12538 58 3PX 0.01817 -0.01817 0.00000 -0.11600 0.11600 59 3PY -0.00341 -0.00178 0.07177 -0.01748 0.08832 60 3PZ -0.00178 -0.00341 0.07177 0.08832 -0.01748 61 9 C 1S -0.06790 0.06790 0.00000 0.00000 0.00000 62 2S -0.91202 0.91202 0.00000 0.00000 0.00000 63 2PX -0.01111 0.01111 0.00000 -0.05515 0.05515 64 2PY 0.16694 -0.01111 -0.05515 0.00000 0.05515 65 2PZ -0.01111 0.16694 -0.05515 0.05515 0.00000 66 3S 2.38150 -2.38150 0.00000 0.00000 0.00000 67 3PX 0.06790 -0.06790 0.00000 0.18614 -0.18614 68 3PY -0.37670 0.06790 0.18614 0.00000 -0.18614 69 3PZ 0.06790 -0.37670 0.18614 -0.18614 0.00000 70 4XX -0.07567 0.07567 0.00000 0.31128 -0.31128 71 4YY 0.00063 0.07567 -0.31128 0.00000 0.31128 72 4ZZ -0.07567 -0.00063 0.31128 -0.31128 0.00000 73 4XY 0.02779 -0.01558 0.01676 -0.01676 0.00000 74 4XZ -0.01558 0.02779 0.01676 0.00000 -0.01676 75 4YZ 0.02779 -0.02779 0.00000 0.01676 -0.01676 76 10 H 1S -0.27173 0.27173 0.00000 -0.01380 0.01380 77 2S -0.08351 0.08351 0.00000 -0.12538 0.12538 78 3PX -0.01817 0.01817 0.00000 0.11600 -0.11600 79 3PY -0.00341 -0.00178 -0.07177 -0.01748 0.08832 80 3PZ -0.00178 -0.00341 -0.07177 0.08832 -0.01748 81 11 H 1S -0.20838 0.27173 0.01380 0.00000 -0.01380 82 2S -0.58080 0.08351 0.12538 0.00000 -0.12538 83 3PX 0.03161 0.00178 -0.01748 -0.07177 0.08832 84 3PY -0.06285 -0.01817 0.11600 0.00000 -0.11600 85 3PZ 0.03161 -0.00341 -0.08832 0.07177 0.01748 86 12 H 1S -0.27173 0.20838 -0.01380 0.01380 0.00000 87 2S -0.08351 0.58080 -0.12538 0.12538 0.00000 88 3PX -0.00178 -0.03161 0.01748 -0.08832 0.07177 89 3PY -0.00341 0.03161 -0.08832 0.01748 0.07177 90 3PZ -0.01817 -0.06285 0.11600 -0.11600 0.00000 91 13 C 1S 0.06790 0.06790 0.00000 0.00000 0.00000 92 2S 0.91202 0.91202 0.00000 0.00000 0.00000 93 2PX -0.01111 -0.01111 0.00000 -0.05515 -0.05515 94 2PY 0.16694 0.01111 -0.05515 0.00000 -0.05515 95 2PZ 0.01111 0.16694 0.05515 -0.05515 0.00000 96 3S -2.38150 -2.38150 0.00000 0.00000 0.00000 97 3PX 0.06790 0.06790 0.00000 0.18614 0.18614 98 3PY -0.37670 -0.06790 0.18614 0.00000 0.18614 99 3PZ -0.06790 -0.37670 -0.18614 0.18614 0.00000 100 4XX 0.07567 0.07567 0.00000 -0.31128 -0.31128 101 4YY -0.00063 0.07567 0.31128 0.00000 0.31128 102 4ZZ 0.07567 -0.00063 -0.31128 0.31128 0.00000 103 4XY -0.02779 -0.01558 -0.01676 0.01676 0.00000 104 4XZ -0.01558 -0.02779 0.01676 0.00000 0.01676 105 4YZ 0.02779 0.02779 0.00000 0.01676 0.01676 106 14 H 1S 0.27173 0.20838 0.01380 -0.01380 0.00000 107 2S 0.08351 0.58080 0.12538 -0.12538 0.00000 108 3PX -0.00178 0.03161 0.01748 -0.08832 -0.07177 109 3PY -0.00341 -0.03161 -0.08832 0.01748 -0.07177 110 3PZ 0.01817 -0.06285 -0.11600 0.11600 0.00000 111 15 H 1S 0.27173 0.27173 0.00000 0.01380 0.01380 112 2S 0.08351 0.08351 0.00000 0.12538 0.12538 113 3PX -0.01817 -0.01817 0.00000 0.11600 0.11600 114 3PY -0.00341 0.00178 -0.07177 -0.01748 -0.08832 115 3PZ 0.00178 -0.00341 0.07177 -0.08832 -0.01748 116 16 H 1S 0.20838 0.27173 -0.01380 0.00000 -0.01380 117 2S 0.58080 0.08351 -0.12538 0.00000 -0.12538 118 3PX 0.03161 -0.00178 -0.01748 -0.07177 -0.08832 119 3PY -0.06285 0.01817 0.11600 0.00000 0.11600 120 3PZ -0.03161 -0.00341 0.08832 -0.07177 0.01748 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.04659 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04659 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY -0.41616 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.41616 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY -0.99957 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 -0.99957 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 -0.38228 0.00000 0.00000 0.00000 138 5XZ -0.38228 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.23840 1.30714 1.30714 1.50561 1.50561 1 1 C 1S 0.10788 0.00000 0.00000 0.02368 0.02368 2 2S 1.09676 0.00000 0.00000 0.26465 0.26465 3 2PX -0.10455 0.00538 0.00615 -0.05117 -0.00202 4 2PY -0.10455 0.00263 -0.00773 -0.00202 -0.05117 5 2PZ -0.10455 -0.00801 0.00159 -0.05117 -0.05117 6 3S -3.80996 0.00000 0.00000 -0.94530 -0.94530 7 3PX 0.98996 0.07083 0.08090 0.45341 -0.16586 8 3PY 0.98996 0.03465 -0.10179 -0.16586 0.45341 9 3PZ 0.98996 -0.10547 0.02089 0.45341 0.45341 10 4XX 0.05918 -0.21666 -0.24746 -0.18207 0.39334 11 4YY 0.05918 -0.10598 0.31136 0.39334 -0.18207 12 4ZZ 0.05918 0.32263 -0.06390 -0.18207 -0.18207 13 4XY 0.01326 0.01018 -0.00202 0.04730 0.04730 14 4XZ 0.01326 -0.00334 0.00982 -0.05680 0.04730 15 4YZ 0.01326 -0.00684 -0.00781 0.04730 -0.05680 16 2 H 1S 0.31426 0.02781 -0.08170 -0.03394 0.12871 17 2S -0.22674 0.00205 -0.00602 -0.04053 -0.13811 18 3PX -0.00912 -0.04611 -0.09643 -0.04538 0.08354 19 3PY -0.02085 0.04560 -0.13396 -0.12782 0.06512 20 3PZ -0.00912 0.09536 -0.04828 -0.04538 -0.03863 21 3 H 1S 0.31426 -0.08466 0.01677 0.12871 0.12871 22 2S -0.22674 -0.00624 0.00124 -0.13811 -0.13811 23 3PX -0.00912 -0.08949 -0.05845 -0.03863 0.08354 24 3PY -0.00912 -0.06045 0.08815 0.08354 -0.03863 25 3PZ -0.02085 -0.13882 0.02749 0.06512 0.06512 26 4 H 1S 0.31426 0.05685 0.06494 0.12871 -0.03394 27 2S -0.22674 0.00419 0.00479 -0.13811 -0.04053 28 3PX -0.02085 0.09322 0.10647 0.06512 -0.12782 29 3PY -0.00912 -0.00587 0.10672 0.08354 -0.04538 30 3PZ -0.00912 0.10656 0.00828 -0.03863 -0.04538 31 5 C 1S 0.10788 0.00000 0.00000 -0.02368 -0.02368 32 2S 1.09676 0.00000 0.00000 -0.26465 -0.26465 33 2PX 0.10455 -0.00538 -0.00615 -0.05117 -0.00202 34 2PY 0.10455 -0.00263 0.00773 -0.00202 -0.05117 35 2PZ -0.10455 -0.00801 0.00159 0.05117 0.05117 36 3S -3.80996 0.00000 0.00000 0.94530 0.94530 37 3PX -0.98996 -0.07083 -0.08090 0.45341 -0.16586 38 3PY -0.98996 -0.03465 0.10179 -0.16586 0.45341 39 3PZ 0.98996 -0.10547 0.02089 -0.45341 -0.45341 40 4XX 0.05918 -0.21666 -0.24746 0.18207 -0.39334 41 4YY 0.05918 -0.10598 0.31136 -0.39334 0.18207 42 4ZZ 0.05918 0.32263 -0.06390 0.18207 0.18207 43 4XY 0.01326 0.01018 -0.00202 -0.04730 -0.04730 44 4XZ -0.01326 0.00334 -0.00982 -0.05680 0.04730 45 4YZ -0.01326 0.00684 0.00781 0.04730 -0.05680 46 6 H 1S 0.31426 0.02781 -0.08170 0.03394 -0.12871 47 2S -0.22674 0.00205 -0.00602 0.04053 0.13811 48 3PX 0.00912 0.04611 0.09643 -0.04538 0.08354 49 3PY 0.02085 -0.04560 0.13396 -0.12782 0.06512 50 3PZ -0.00912 0.09536 -0.04828 0.04538 0.03863 51 7 H 1S 0.31426 -0.08466 0.01677 -0.12871 -0.12871 52 2S -0.22674 -0.00624 0.00124 0.13811 0.13811 53 3PX 0.00912 0.08949 0.05845 -0.03863 0.08354 54 3PY 0.00912 0.06045 -0.08815 0.08354 -0.03863 55 3PZ -0.02085 -0.13882 0.02749 -0.06512 -0.06512 56 8 H 1S 0.31426 0.05685 0.06494 -0.12871 0.03394 57 2S -0.22674 0.00419 0.00479 0.13811 0.04053 58 3PX 0.02085 -0.09322 -0.10647 0.06512 -0.12782 59 3PY 0.00912 0.00587 -0.10672 0.08354 -0.04538 60 3PZ -0.00912 0.10656 0.00828 0.03863 0.04538 61 9 C 1S 0.10788 0.00000 0.00000 0.02368 -0.02368 62 2S 1.09676 0.00000 0.00000 0.26465 -0.26465 63 2PX 0.10455 -0.00538 -0.00615 0.05117 -0.00202 64 2PY -0.10455 0.00263 -0.00773 -0.00202 0.05117 65 2PZ 0.10455 0.00801 -0.00159 0.05117 -0.05117 66 3S -3.80996 0.00000 0.00000 -0.94530 0.94530 67 3PX -0.98996 -0.07083 -0.08090 -0.45341 -0.16586 68 3PY 0.98996 0.03465 -0.10179 -0.16586 -0.45341 69 3PZ -0.98996 0.10547 -0.02089 -0.45341 0.45341 70 4XX 0.05918 -0.21666 -0.24746 -0.18207 -0.39334 71 4YY 0.05918 -0.10598 0.31136 0.39334 0.18207 72 4ZZ 0.05918 0.32263 -0.06390 -0.18207 0.18207 73 4XY -0.01326 -0.01018 0.00202 -0.04730 0.04730 74 4XZ 0.01326 -0.00334 0.00982 -0.05680 -0.04730 75 4YZ -0.01326 0.00684 0.00781 -0.04730 -0.05680 76 10 H 1S 0.31426 0.05685 0.06494 0.12871 0.03394 77 2S -0.22674 0.00419 0.00479 -0.13811 0.04053 78 3PX 0.02085 -0.09322 -0.10647 -0.06512 -0.12782 79 3PY -0.00912 -0.00587 0.10672 0.08354 0.04538 80 3PZ 0.00912 -0.10656 -0.00828 0.03863 -0.04538 81 11 H 1S 0.31426 0.02781 -0.08170 -0.03394 -0.12871 82 2S -0.22674 0.00205 -0.00602 -0.04053 0.13811 83 3PX 0.00912 0.04611 0.09643 0.04538 0.08354 84 3PY -0.02085 0.04560 -0.13396 -0.12782 -0.06512 85 3PZ 0.00912 -0.09536 0.04828 0.04538 -0.03863 86 12 H 1S 0.31426 -0.08466 0.01677 0.12871 -0.12871 87 2S -0.22674 -0.00624 0.00124 -0.13811 0.13811 88 3PX 0.00912 0.08949 0.05845 0.03863 0.08354 89 3PY -0.00912 -0.06045 0.08815 0.08354 0.03863 90 3PZ 0.02085 0.13882 -0.02749 -0.06512 0.06512 91 13 C 1S 0.10788 0.00000 0.00000 -0.02368 0.02368 92 2S 1.09676 0.00000 0.00000 -0.26465 0.26465 93 2PX -0.10455 0.00538 0.00615 0.05117 -0.00202 94 2PY 0.10455 -0.00263 0.00773 -0.00202 0.05117 95 2PZ 0.10455 0.00801 -0.00159 -0.05117 0.05117 96 3S -3.80996 0.00000 0.00000 0.94530 -0.94530 97 3PX 0.98996 0.07083 0.08090 -0.45341 -0.16586 98 3PY -0.98996 -0.03465 0.10179 -0.16586 -0.45341 99 3PZ -0.98996 0.10547 -0.02089 0.45341 -0.45341 100 4XX 0.05918 -0.21666 -0.24746 0.18207 0.39334 101 4YY 0.05918 -0.10598 0.31136 -0.39334 -0.18207 102 4ZZ 0.05918 0.32263 -0.06390 0.18207 -0.18207 103 4XY -0.01326 -0.01018 0.00202 0.04730 -0.04730 104 4XZ -0.01326 0.00334 -0.00982 -0.05680 -0.04730 105 4YZ 0.01326 -0.00684 -0.00781 -0.04730 -0.05680 106 14 H 1S 0.31426 -0.08466 0.01677 -0.12871 0.12871 107 2S -0.22674 -0.00624 0.00124 0.13811 -0.13811 108 3PX -0.00912 -0.08949 -0.05845 0.03863 0.08354 109 3PY 0.00912 0.06045 -0.08815 0.08354 0.03863 110 3PZ 0.02085 0.13882 -0.02749 0.06512 -0.06512 111 15 H 1S 0.31426 0.05685 0.06494 -0.12871 -0.03394 112 2S -0.22674 0.00419 0.00479 0.13811 -0.04053 113 3PX -0.02085 0.09322 0.10647 -0.06512 -0.12782 114 3PY 0.00912 0.00587 -0.10672 0.08354 0.04538 115 3PZ 0.00912 -0.10656 -0.00828 -0.03863 0.04538 116 16 H 1S 0.31426 0.02781 -0.08170 0.03394 0.12871 117 2S -0.22674 0.00205 -0.00602 0.04053 -0.13811 118 3PX -0.00912 -0.04611 -0.09643 0.04538 0.08354 119 3PY 0.02085 -0.04560 0.13396 -0.12782 -0.06512 120 3PZ 0.00912 -0.09536 0.04828 -0.04538 0.03863 121 17 P 1S -0.02390 0.00000 0.00000 0.00000 0.00000 122 2S -0.28858 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.02176 124 2PY 0.00000 0.00000 0.00000 -0.02176 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -1.72921 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.03922 128 3PY 0.00000 0.00000 0.00000 0.03922 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 10.53728 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 2.25615 132 4PY 0.00000 0.00000 0.00000 2.25615 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.10131 -0.25281 -0.28875 0.00000 0.00000 135 5YY 0.10131 -0.12366 0.36332 0.00000 0.00000 136 5ZZ 0.10131 0.37647 -0.07456 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 -0.04520 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 -0.04520 86 87 88 89 90 (T2)--V (A1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.50561 1.75088 1.85235 1.85235 1.85235 1 1 C 1S 0.02368 0.00824 0.00000 0.00000 0.00000 2 2S 0.26465 0.25021 0.00000 0.00000 0.00000 3 2PX -0.05117 -0.04676 0.00000 0.01281 0.01281 4 2PY -0.05117 -0.04676 0.01281 -0.01281 0.00000 5 2PZ -0.00202 -0.04676 -0.01281 0.00000 -0.01281 6 3S -0.94530 -0.72658 0.00000 0.00000 0.00000 7 3PX 0.45341 0.44702 0.00000 -0.04672 -0.04672 8 3PY 0.45341 0.44702 -0.04672 0.04672 0.00000 9 3PZ -0.16586 0.44702 0.04672 0.00000 0.04672 10 4XX -0.18207 -0.03444 0.00000 0.00125 0.00125 11 4YY -0.18207 -0.03444 0.00125 -0.00125 0.00000 12 4ZZ 0.39334 -0.03444 -0.00125 0.00000 -0.00125 13 4XY -0.05680 -0.24518 -0.03625 0.00000 -0.03625 14 4XZ 0.04730 -0.24518 0.03625 -0.03625 0.00000 15 4YZ 0.04730 -0.24518 0.00000 0.03625 0.03625 16 2 H 1S 0.12871 -0.06271 -0.03194 0.03194 0.00000 17 2S -0.13811 -0.08628 -0.01602 0.01602 0.00000 18 3PX -0.03863 -0.08031 -0.20841 -0.18918 0.21308 19 3PY 0.06512 -0.05589 0.01919 -0.01919 0.00000 20 3PZ 0.08354 -0.08031 0.18918 0.20841 -0.21308 21 3 H 1S -0.03394 -0.06271 0.03194 0.00000 0.03194 22 2S -0.04053 -0.08628 0.01602 0.00000 0.01602 23 3PX -0.04538 -0.08031 0.20841 0.21308 -0.18918 24 3PY -0.04538 -0.08031 -0.18918 -0.21308 0.20841 25 3PZ -0.12782 -0.05589 -0.01919 0.00000 -0.01919 26 4 H 1S 0.12871 -0.06271 0.00000 -0.03194 -0.03194 27 2S -0.13811 -0.08628 0.00000 -0.01602 -0.01602 28 3PX 0.06512 -0.05589 0.00000 0.01919 0.01919 29 3PY -0.03863 -0.08031 0.21308 0.18918 -0.20841 30 3PZ 0.08354 -0.08031 -0.21308 -0.20841 0.18918 31 5 C 1S 0.02368 0.00824 0.00000 0.00000 0.00000 32 2S 0.26465 0.25021 0.00000 0.00000 0.00000 33 2PX 0.05117 0.04676 0.00000 -0.01281 0.01281 34 2PY 0.05117 0.04676 0.01281 0.01281 0.00000 35 2PZ -0.00202 -0.04676 0.01281 0.00000 0.01281 36 3S -0.94530 -0.72658 0.00000 0.00000 0.00000 37 3PX -0.45341 -0.44702 0.00000 0.04672 -0.04672 38 3PY -0.45341 -0.44702 -0.04672 -0.04672 0.00000 39 3PZ -0.16586 0.44702 -0.04672 0.00000 -0.04672 40 4XX -0.18207 -0.03444 0.00000 0.00125 -0.00125 41 4YY -0.18207 -0.03444 -0.00125 -0.00125 0.00000 42 4ZZ 0.39334 -0.03444 0.00125 0.00000 0.00125 43 4XY -0.05680 -0.24518 0.03625 0.00000 0.03625 44 4XZ -0.04730 0.24518 0.03625 0.03625 0.00000 45 4YZ -0.04730 0.24518 0.00000 -0.03625 0.03625 46 6 H 1S 0.12871 -0.06271 0.03194 0.03194 0.00000 47 2S -0.13811 -0.08628 0.01602 0.01602 0.00000 48 3PX 0.03863 0.08031 -0.20841 0.18918 0.21308 49 3PY -0.06512 0.05589 0.01919 0.01919 0.00000 50 3PZ 0.08354 -0.08031 -0.18918 0.20841 0.21308 51 7 H 1S -0.03394 -0.06271 -0.03194 0.00000 -0.03194 52 2S -0.04053 -0.08628 -0.01602 0.00000 -0.01602 53 3PX 0.04538 0.08031 0.20841 -0.21308 -0.18918 54 3PY 0.04538 0.08031 -0.18918 0.21308 0.20841 55 3PZ -0.12782 -0.05589 0.01919 0.00000 0.01919 56 8 H 1S 0.12871 -0.06271 0.00000 -0.03194 0.03194 57 2S -0.13811 -0.08628 0.00000 -0.01602 0.01602 58 3PX -0.06512 0.05589 0.00000 -0.01919 0.01919 59 3PY 0.03863 0.08031 0.21308 -0.18918 -0.20841 60 3PZ 0.08354 -0.08031 0.21308 -0.20841 -0.18918 61 9 C 1S -0.02368 0.00824 0.00000 0.00000 0.00000 62 2S -0.26465 0.25021 0.00000 0.00000 0.00000 63 2PX -0.05117 0.04676 0.00000 0.01281 -0.01281 64 2PY 0.05117 -0.04676 -0.01281 0.01281 0.00000 65 2PZ -0.00202 0.04676 -0.01281 0.00000 0.01281 66 3S 0.94530 -0.72658 0.00000 0.00000 0.00000 67 3PX 0.45341 -0.44702 0.00000 -0.04672 0.04672 68 3PY -0.45341 0.44702 0.04672 -0.04672 0.00000 69 3PZ -0.16586 -0.44702 0.04672 0.00000 -0.04672 70 4XX 0.18207 -0.03444 0.00000 -0.00125 0.00125 71 4YY 0.18207 -0.03444 -0.00125 0.00125 0.00000 72 4ZZ -0.39334 -0.03444 0.00125 0.00000 -0.00125 73 4XY -0.05680 0.24518 -0.03625 0.00000 0.03625 74 4XZ -0.04730 -0.24518 -0.03625 0.03625 0.00000 75 4YZ 0.04730 0.24518 0.00000 0.03625 -0.03625 76 10 H 1S -0.12871 -0.06271 0.00000 0.03194 -0.03194 77 2S 0.13811 -0.08628 0.00000 0.01602 -0.01602 78 3PX 0.06512 0.05589 0.00000 0.01919 -0.01919 79 3PY 0.03863 -0.08031 -0.21308 -0.18918 -0.20841 80 3PZ 0.08354 0.08031 -0.21308 -0.20841 -0.18918 81 11 H 1S -0.12871 -0.06271 0.03194 -0.03194 0.00000 82 2S 0.13811 -0.08628 0.01602 -0.01602 0.00000 83 3PX -0.03863 0.08031 -0.20841 -0.18918 -0.21308 84 3PY -0.06512 -0.05589 -0.01919 0.01919 0.00000 85 3PZ 0.08354 0.08031 0.18918 0.20841 0.21308 86 12 H 1S 0.03394 -0.06271 -0.03194 0.00000 0.03194 87 2S 0.04053 -0.08628 -0.01602 0.00000 0.01602 88 3PX -0.04538 0.08031 0.20841 0.21308 0.18918 89 3PY 0.04538 -0.08031 0.18918 0.21308 0.20841 90 3PZ -0.12782 0.05589 -0.01919 0.00000 0.01919 91 13 C 1S -0.02368 0.00824 0.00000 0.00000 0.00000 92 2S -0.26465 0.25021 0.00000 0.00000 0.00000 93 2PX 0.05117 -0.04676 0.00000 -0.01281 -0.01281 94 2PY -0.05117 0.04676 -0.01281 -0.01281 0.00000 95 2PZ -0.00202 0.04676 0.01281 0.00000 -0.01281 96 3S 0.94530 -0.72658 0.00000 0.00000 0.00000 97 3PX -0.45341 0.44702 0.00000 0.04672 0.04672 98 3PY 0.45341 -0.44702 0.04672 0.04672 0.00000 99 3PZ -0.16586 -0.44702 -0.04672 0.00000 0.04672 100 4XX 0.18207 -0.03444 0.00000 -0.00125 -0.00125 101 4YY 0.18207 -0.03444 0.00125 0.00125 0.00000 102 4ZZ -0.39334 -0.03444 -0.00125 0.00000 0.00125 103 4XY -0.05680 0.24518 0.03625 0.00000 -0.03625 104 4XZ 0.04730 0.24518 -0.03625 -0.03625 0.00000 105 4YZ -0.04730 -0.24518 0.00000 -0.03625 -0.03625 106 14 H 1S 0.03394 -0.06271 0.03194 0.00000 -0.03194 107 2S 0.04053 -0.08628 0.01602 0.00000 -0.01602 108 3PX 0.04538 -0.08031 0.20841 -0.21308 0.18918 109 3PY -0.04538 0.08031 0.18918 -0.21308 0.20841 110 3PZ -0.12782 0.05589 0.01919 0.00000 -0.01919 111 15 H 1S -0.12871 -0.06271 0.00000 0.03194 0.03194 112 2S 0.13811 -0.08628 0.00000 0.01602 0.01602 113 3PX -0.06512 -0.05589 0.00000 -0.01919 -0.01919 114 3PY -0.03863 0.08031 -0.21308 0.18918 -0.20841 115 3PZ 0.08354 0.08031 0.21308 -0.20841 0.18918 116 16 H 1S -0.12871 -0.06271 -0.03194 -0.03194 0.00000 117 2S 0.13811 -0.08628 -0.01602 -0.01602 0.00000 118 3PX 0.03863 -0.08031 -0.20841 0.18918 -0.21308 119 3PY 0.06512 0.05589 -0.01919 -0.01919 0.00000 120 3PZ 0.08354 0.08031 -0.18918 0.20841 -0.21308 121 17 P 1S 0.00000 0.05075 0.00000 0.00000 0.00000 122 2S 0.00000 -0.22576 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.02176 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.30469 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.03922 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 2.52602 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 2.25615 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 -0.36649 0.00000 0.00000 0.00000 135 5YY 0.00000 -0.36649 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.36649 0.00000 0.00000 0.00000 137 5XY -0.04520 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (A2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 1 1 C 1S 0.00000 0.00000 0.00000 0.00696 0.00696 2 2S 0.00000 0.00000 0.00000 0.04776 0.04776 3 2PX 0.00000 0.03082 0.02246 -0.03028 0.06642 4 2PY 0.00000 -0.03486 0.01545 0.06642 -0.03028 5 2PZ 0.00000 0.00405 -0.03792 -0.03028 -0.03028 6 3S 0.00000 0.00000 0.00000 -0.30535 -0.30535 7 3PX 0.00000 -0.15337 -0.11181 0.36482 -0.22566 8 3PY 0.00000 0.17351 -0.07692 -0.22566 0.36482 9 3PZ 0.00000 -0.02014 0.18872 0.36482 0.36482 10 4XX 0.00000 0.00969 0.00707 -0.05181 0.08121 11 4YY 0.00000 -0.01097 0.00486 0.08121 -0.05181 12 4ZZ 0.00000 0.00127 -0.01193 -0.05181 -0.05181 13 4XY 0.00000 0.02658 -0.24901 -0.21012 -0.21012 14 4XZ 0.00000 -0.22894 0.10149 0.14409 -0.21012 15 4YZ 0.00000 0.20236 0.14752 -0.21012 0.14409 16 2 H 1S 0.00000 0.24477 -0.10850 -0.32337 0.11526 17 2S 0.00000 -0.06074 0.02693 -0.02228 -0.05473 18 3PX 0.20560 0.06776 0.09323 -0.07044 0.07246 19 3PY 0.00000 -0.20451 0.09066 0.15368 -0.12116 20 3PZ -0.20560 -0.02358 -0.11282 -0.07044 -0.10547 21 3 H 1S 0.00000 -0.02842 0.26623 0.11526 0.11526 22 2S 0.00000 0.00705 -0.06607 -0.05473 -0.05473 23 3PX -0.20560 0.10949 0.03599 -0.10547 0.07246 24 3PY 0.20560 -0.11462 0.01207 0.07246 -0.10547 25 3PZ 0.00000 0.02374 -0.22244 -0.12116 -0.12116 26 4 H 1S 0.00000 -0.21635 -0.15772 0.11526 -0.32337 27 2S 0.00000 0.05369 0.03914 -0.05473 -0.02228 28 3PX 0.00000 0.18077 0.13178 -0.12116 0.15368 29 3PY -0.20560 -0.08591 0.07683 0.07246 -0.07044 30 3PZ 0.20560 0.04686 -0.10530 -0.10547 -0.07044 31 5 C 1S 0.00000 0.00000 0.00000 -0.00696 -0.00696 32 2S 0.00000 0.00000 0.00000 -0.04776 -0.04776 33 2PX 0.00000 -0.03082 -0.02246 -0.03028 0.06642 34 2PY 0.00000 0.03486 -0.01545 0.06642 -0.03028 35 2PZ 0.00000 0.00405 -0.03792 0.03028 0.03028 36 3S 0.00000 0.00000 0.00000 0.30535 0.30535 37 3PX 0.00000 0.15337 0.11181 0.36482 -0.22566 38 3PY 0.00000 -0.17351 0.07692 -0.22566 0.36482 39 3PZ 0.00000 -0.02014 0.18872 -0.36482 -0.36482 40 4XX 0.00000 0.00969 0.00707 0.05181 -0.08121 41 4YY 0.00000 -0.01097 0.00486 -0.08121 0.05181 42 4ZZ 0.00000 0.00127 -0.01193 0.05181 0.05181 43 4XY 0.00000 0.02658 -0.24901 0.21012 0.21012 44 4XZ 0.00000 0.22894 -0.10149 0.14409 -0.21012 45 4YZ 0.00000 -0.20236 -0.14752 -0.21012 0.14409 46 6 H 1S 0.00000 0.24477 -0.10850 0.32337 -0.11526 47 2S 0.00000 -0.06074 0.02693 0.02228 0.05473 48 3PX -0.20560 -0.06776 -0.09323 -0.07044 0.07246 49 3PY 0.00000 0.20451 -0.09066 0.15368 -0.12116 50 3PZ -0.20560 -0.02358 -0.11282 0.07044 0.10547 51 7 H 1S 0.00000 -0.02842 0.26623 -0.11526 -0.11526 52 2S 0.00000 0.00705 -0.06607 0.05473 0.05473 53 3PX 0.20560 -0.10949 -0.03599 -0.10547 0.07246 54 3PY -0.20560 0.11462 -0.01207 0.07246 -0.10547 55 3PZ 0.00000 0.02374 -0.22244 0.12116 0.12116 56 8 H 1S 0.00000 -0.21635 -0.15772 -0.11526 0.32337 57 2S 0.00000 0.05369 0.03914 0.05473 0.02228 58 3PX 0.00000 -0.18077 -0.13178 -0.12116 0.15368 59 3PY 0.20560 0.08591 -0.07683 0.07246 -0.07044 60 3PZ 0.20560 0.04686 -0.10530 0.10547 0.07044 61 9 C 1S 0.00000 0.00000 0.00000 0.00696 -0.00696 62 2S 0.00000 0.00000 0.00000 0.04776 -0.04776 63 2PX 0.00000 -0.03082 -0.02246 0.03028 0.06642 64 2PY 0.00000 -0.03486 0.01545 0.06642 0.03028 65 2PZ 0.00000 -0.00405 0.03792 0.03028 -0.03028 66 3S 0.00000 0.00000 0.00000 -0.30535 0.30535 67 3PX 0.00000 0.15337 0.11181 -0.36482 -0.22566 68 3PY 0.00000 0.17351 -0.07692 -0.22566 -0.36482 69 3PZ 0.00000 0.02014 -0.18872 -0.36482 0.36482 70 4XX 0.00000 0.00969 0.00707 -0.05181 -0.08121 71 4YY 0.00000 -0.01097 0.00486 0.08121 0.05181 72 4ZZ 0.00000 0.00127 -0.01193 -0.05181 0.05181 73 4XY 0.00000 -0.02658 0.24901 0.21012 -0.21012 74 4XZ 0.00000 -0.22894 0.10149 0.14409 0.21012 75 4YZ 0.00000 -0.20236 -0.14752 0.21012 0.14409 76 10 H 1S 0.00000 -0.21635 -0.15772 0.11526 0.32337 77 2S 0.00000 0.05369 0.03914 -0.05473 0.02228 78 3PX 0.00000 -0.18077 -0.13178 0.12116 0.15368 79 3PY -0.20560 -0.08591 0.07683 0.07246 0.07044 80 3PZ -0.20560 -0.04686 0.10530 0.10547 -0.07044 81 11 H 1S 0.00000 0.24477 -0.10850 -0.32337 -0.11526 82 2S 0.00000 -0.06074 0.02693 -0.02228 0.05473 83 3PX -0.20560 -0.06776 -0.09323 0.07044 0.07246 84 3PY 0.00000 -0.20451 0.09066 0.15368 0.12116 85 3PZ 0.20560 0.02358 0.11282 0.07044 -0.10547 86 12 H 1S 0.00000 -0.02842 0.26623 0.11526 -0.11526 87 2S 0.00000 0.00705 -0.06607 -0.05473 0.05473 88 3PX 0.20560 -0.10949 -0.03599 0.10547 0.07246 89 3PY 0.20560 -0.11462 0.01207 0.07246 0.10547 90 3PZ 0.00000 -0.02374 0.22244 0.12116 -0.12116 91 13 C 1S 0.00000 0.00000 0.00000 -0.00696 0.00696 92 2S 0.00000 0.00000 0.00000 -0.04776 0.04776 93 2PX 0.00000 0.03082 0.02246 0.03028 0.06642 94 2PY 0.00000 0.03486 -0.01545 0.06642 0.03028 95 2PZ 0.00000 -0.00405 0.03792 -0.03028 0.03028 96 3S 0.00000 0.00000 0.00000 0.30535 -0.30535 97 3PX 0.00000 -0.15337 -0.11181 -0.36482 -0.22566 98 3PY 0.00000 -0.17351 0.07692 -0.22566 -0.36482 99 3PZ 0.00000 0.02014 -0.18872 0.36482 -0.36482 100 4XX 0.00000 0.00969 0.00707 0.05181 0.08121 101 4YY 0.00000 -0.01097 0.00486 -0.08121 -0.05181 102 4ZZ 0.00000 0.00127 -0.01193 0.05181 -0.05181 103 4XY 0.00000 -0.02658 0.24901 -0.21012 0.21012 104 4XZ 0.00000 0.22894 -0.10149 0.14409 0.21012 105 4YZ 0.00000 0.20236 0.14752 0.21012 0.14409 106 14 H 1S 0.00000 -0.02842 0.26623 -0.11526 0.11526 107 2S 0.00000 0.00705 -0.06607 0.05473 -0.05473 108 3PX -0.20560 0.10949 0.03599 0.10547 0.07246 109 3PY -0.20560 0.11462 -0.01207 0.07246 0.10547 110 3PZ 0.00000 -0.02374 0.22244 -0.12116 0.12116 111 15 H 1S 0.00000 -0.21635 -0.15772 -0.11526 -0.32337 112 2S 0.00000 0.05369 0.03914 0.05473 -0.02228 113 3PX 0.00000 0.18077 0.13178 0.12116 0.15368 114 3PY 0.20560 0.08591 -0.07683 0.07246 0.07044 115 3PZ -0.20560 -0.04686 0.10530 -0.10547 0.07044 116 16 H 1S 0.00000 0.24477 -0.10850 0.32337 0.11526 117 2S 0.00000 -0.06074 0.02693 0.02228 -0.05473 118 3PX 0.20560 0.06776 0.09323 0.07044 0.07246 119 3PY 0.00000 0.20451 -0.09066 0.15368 0.12116 120 3PZ 0.20560 0.02358 0.11282 -0.07044 0.10547 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.05430 124 2PY 0.00000 0.00000 0.00000 -0.05430 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.27059 128 3PY 0.00000 0.00000 0.00000 0.27059 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.96924 132 4PY 0.00000 0.00000 0.00000 0.96924 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.02069 0.01509 0.00000 0.00000 135 5YY 0.00000 -0.02341 0.01038 0.00000 0.00000 136 5ZZ 0.00000 0.00272 -0.02546 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.14276 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.14276 96 97 98 99 100 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.88010 1.93272 1.93272 1.93272 1.96515 1 1 C 1S 0.00696 0.00000 0.00000 0.00000 0.01824 2 2S 0.04776 0.00000 0.00000 0.00000 0.13622 3 2PX -0.03028 -0.09004 -0.09004 0.00000 -0.07190 4 2PY -0.03028 0.09004 0.00000 -0.09004 0.02508 5 2PZ 0.06642 0.00000 0.09004 0.09004 0.02508 6 3S -0.30535 0.00000 0.00000 0.00000 -0.38985 7 3PX 0.36482 0.31186 0.31186 0.00000 0.42371 8 3PY 0.36482 -0.31186 0.00000 0.31186 0.18353 9 3PZ -0.22566 0.00000 -0.31186 -0.31186 0.18353 10 4XX -0.05181 -0.01801 -0.01801 0.00000 0.00050 11 4YY -0.05181 0.01801 0.00000 -0.01801 -0.02935 12 4ZZ 0.08121 0.00000 0.01801 0.01801 -0.02935 13 4XY 0.14409 0.00000 0.25520 0.25520 -0.17162 14 4XZ -0.21012 0.25520 0.00000 -0.25520 -0.17162 15 4YZ -0.21012 -0.25520 -0.25520 0.00000 -0.37145 16 2 H 1S 0.11526 -0.28040 0.00000 0.28040 -0.10710 17 2S -0.05473 -0.00068 0.00000 0.00068 -0.00062 18 3PX -0.10547 -0.12752 -0.03576 0.00505 -0.11560 19 3PY -0.12116 0.13831 0.00000 -0.13831 -0.02952 20 3PZ 0.07246 -0.00505 0.03576 0.12752 -0.10187 21 3 H 1S -0.32337 0.00000 -0.28040 -0.28040 -0.10710 22 2S -0.02228 0.00000 -0.00068 -0.00068 -0.00062 23 3PX -0.07044 -0.03576 -0.12752 -0.00505 -0.11560 24 3PY -0.07044 0.03576 -0.00505 -0.12752 -0.10187 25 3PZ 0.15368 0.00000 0.13831 0.13831 -0.02952 26 4 H 1S 0.11526 0.28040 0.28040 0.00000 0.08400 27 2S -0.05473 0.00068 0.00068 0.00000 0.03040 28 3PX -0.12116 -0.13831 -0.13831 0.00000 -0.06869 29 3PY -0.10547 0.12752 0.00505 -0.03576 -0.01147 30 3PZ 0.07246 0.00505 0.12752 0.03576 -0.01147 31 5 C 1S 0.00696 0.00000 0.00000 0.00000 -0.01824 32 2S 0.04776 0.00000 0.00000 0.00000 -0.13622 33 2PX 0.03028 0.09004 -0.09004 0.00000 -0.07190 34 2PY 0.03028 -0.09004 0.00000 -0.09004 0.02508 35 2PZ 0.06642 0.00000 -0.09004 -0.09004 -0.02508 36 3S -0.30535 0.00000 0.00000 0.00000 0.38985 37 3PX -0.36482 -0.31186 0.31186 0.00000 0.42371 38 3PY -0.36482 0.31186 0.00000 0.31186 0.18353 39 3PZ -0.22566 0.00000 0.31186 0.31186 -0.18353 40 4XX -0.05181 -0.01801 0.01801 0.00000 -0.00050 41 4YY -0.05181 0.01801 0.00000 0.01801 0.02935 42 4ZZ 0.08121 0.00000 -0.01801 -0.01801 0.02935 43 4XY 0.14409 0.00000 -0.25520 -0.25520 0.17162 44 4XZ 0.21012 -0.25520 0.00000 -0.25520 -0.17162 45 4YZ 0.21012 0.25520 -0.25520 0.00000 -0.37145 46 6 H 1S 0.11526 -0.28040 0.00000 -0.28040 0.10710 47 2S -0.05473 -0.00068 0.00000 -0.00068 0.00062 48 3PX 0.10547 0.12752 -0.03576 0.00505 -0.11560 49 3PY 0.12116 -0.13831 0.00000 -0.13831 -0.02952 50 3PZ 0.07246 -0.00505 -0.03576 -0.12752 0.10187 51 7 H 1S -0.32337 0.00000 0.28040 0.28040 0.10710 52 2S -0.02228 0.00000 0.00068 0.00068 0.00062 53 3PX 0.07044 0.03576 -0.12752 -0.00505 -0.11560 54 3PY 0.07044 -0.03576 -0.00505 -0.12752 -0.10187 55 3PZ 0.15368 0.00000 -0.13831 -0.13831 0.02952 56 8 H 1S 0.11526 0.28040 -0.28040 0.00000 -0.08400 57 2S -0.05473 0.00068 -0.00068 0.00000 -0.03040 58 3PX 0.12116 0.13831 -0.13831 0.00000 -0.06869 59 3PY 0.10547 -0.12752 0.00505 -0.03576 -0.01147 60 3PZ 0.07246 0.00505 -0.12752 -0.03576 0.01147 61 9 C 1S -0.00696 0.00000 0.00000 0.00000 -0.01824 62 2S -0.04776 0.00000 0.00000 0.00000 -0.13622 63 2PX -0.03028 -0.09004 0.09004 0.00000 -0.07190 64 2PY 0.03028 -0.09004 0.00000 0.09004 -0.02508 65 2PZ 0.06642 0.00000 -0.09004 0.09004 0.02508 66 3S 0.30535 0.00000 0.00000 0.00000 0.38985 67 3PX 0.36482 0.31186 -0.31186 0.00000 0.42371 68 3PY -0.36482 0.31186 0.00000 -0.31186 -0.18353 69 3PZ -0.22566 0.00000 0.31186 -0.31186 0.18353 70 4XX 0.05181 0.01801 -0.01801 0.00000 -0.00050 71 4YY 0.05181 -0.01801 0.00000 0.01801 0.02935 72 4ZZ -0.08121 0.00000 0.01801 -0.01801 0.02935 73 4XY 0.14409 0.00000 -0.25520 0.25520 -0.17162 74 4XZ 0.21012 -0.25520 0.00000 0.25520 0.17162 75 4YZ -0.21012 -0.25520 0.25520 0.00000 -0.37145 76 10 H 1S -0.11526 -0.28040 0.28040 0.00000 -0.08400 77 2S 0.05473 -0.00068 0.00068 0.00000 -0.03040 78 3PX -0.12116 -0.13831 0.13831 0.00000 -0.06869 79 3PY 0.10547 -0.12752 0.00505 0.03576 0.01147 80 3PZ 0.07246 0.00505 -0.12752 0.03576 -0.01147 81 11 H 1S -0.11526 0.28040 0.00000 -0.28040 0.10710 82 2S 0.05473 0.00068 0.00000 -0.00068 0.00062 83 3PX -0.10547 -0.12752 0.03576 0.00505 -0.11560 84 3PY 0.12116 -0.13831 0.00000 0.13831 0.02952 85 3PZ 0.07246 -0.00505 -0.03576 0.12752 -0.10187 86 12 H 1S 0.32337 0.00000 -0.28040 0.28040 0.10710 87 2S 0.02228 0.00000 -0.00068 0.00068 0.00062 88 3PX -0.07044 -0.03576 0.12752 -0.00505 -0.11560 89 3PY 0.07044 -0.03576 -0.00505 0.12752 0.10187 90 3PZ 0.15368 0.00000 -0.13831 0.13831 -0.02952 91 13 C 1S -0.00696 0.00000 0.00000 0.00000 0.01824 92 2S -0.04776 0.00000 0.00000 0.00000 0.13622 93 2PX 0.03028 0.09004 0.09004 0.00000 -0.07190 94 2PY -0.03028 0.09004 0.00000 0.09004 -0.02508 95 2PZ 0.06642 0.00000 0.09004 -0.09004 -0.02508 96 3S 0.30535 0.00000 0.00000 0.00000 -0.38985 97 3PX -0.36482 -0.31186 -0.31186 0.00000 0.42371 98 3PY 0.36482 -0.31186 0.00000 -0.31186 -0.18353 99 3PZ -0.22566 0.00000 -0.31186 0.31186 -0.18353 100 4XX 0.05181 0.01801 0.01801 0.00000 0.00050 101 4YY 0.05181 -0.01801 0.00000 -0.01801 -0.02935 102 4ZZ -0.08121 0.00000 -0.01801 0.01801 -0.02935 103 4XY 0.14409 0.00000 0.25520 -0.25520 0.17162 104 4XZ -0.21012 0.25520 0.00000 0.25520 0.17162 105 4YZ 0.21012 0.25520 0.25520 0.00000 -0.37145 106 14 H 1S 0.32337 0.00000 0.28040 -0.28040 -0.10710 107 2S 0.02228 0.00000 0.00068 -0.00068 -0.00062 108 3PX 0.07044 0.03576 0.12752 -0.00505 -0.11560 109 3PY -0.07044 0.03576 -0.00505 0.12752 0.10187 110 3PZ 0.15368 0.00000 0.13831 -0.13831 0.02952 111 15 H 1S -0.11526 -0.28040 -0.28040 0.00000 0.08400 112 2S 0.05473 -0.00068 -0.00068 0.00000 0.03040 113 3PX 0.12116 0.13831 0.13831 0.00000 -0.06869 114 3PY -0.10547 0.12752 0.00505 0.03576 0.01147 115 3PZ 0.07246 0.00505 0.12752 -0.03576 0.01147 116 16 H 1S -0.11526 0.28040 0.00000 0.28040 -0.10710 117 2S 0.05473 0.00068 0.00000 0.00068 -0.00062 118 3PX 0.10547 0.12752 0.03576 0.00505 -0.11560 119 3PY -0.12116 0.13831 0.00000 0.13831 0.02952 120 3PZ 0.07246 -0.00505 0.03576 -0.12752 0.10187 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.13708 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.05430 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.74215 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.27059 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00520 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.96924 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.14276 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.50671 101 102 103 104 105 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.96515 1.96515 2.14671 2.14671 2.14671 1 1 C 1S 0.01824 0.01824 0.00000 0.00000 0.00000 2 2S 0.13622 0.13622 0.00000 0.00000 0.00000 3 2PX 0.02508 0.02508 0.00000 -0.02187 -0.02187 4 2PY -0.07190 0.02508 -0.02187 0.00000 0.02187 5 2PZ 0.02508 -0.07190 0.02187 0.02187 0.00000 6 3S -0.38985 -0.38985 0.00000 0.00000 0.00000 7 3PX 0.18353 0.18353 0.00000 0.25902 0.25902 8 3PY 0.42371 0.18353 0.25902 0.00000 -0.25902 9 3PZ 0.18353 0.42371 -0.25902 -0.25902 0.00000 10 4XX -0.02935 -0.02935 0.00000 -0.16177 -0.16177 11 4YY 0.00050 -0.02935 -0.16177 0.00000 0.16177 12 4ZZ -0.02935 0.00050 0.16177 0.16177 0.00000 13 4XY -0.17162 -0.37145 -0.11829 -0.11829 0.00000 14 4XZ -0.37145 -0.17162 0.11829 0.00000 -0.11829 15 4YZ -0.17162 -0.17162 0.00000 0.11829 0.11829 16 2 H 1S 0.08400 -0.10710 -0.02651 0.00000 0.02651 17 2S 0.03040 -0.00062 0.21913 0.00000 -0.21913 18 3PX -0.01147 -0.10187 -0.20640 -0.13042 0.07691 19 3PY -0.06869 -0.02952 -0.24474 0.00000 0.24474 20 3PZ -0.01147 -0.11560 -0.07691 0.13042 0.20640 21 3 H 1S -0.10710 0.08400 0.02651 0.02651 0.00000 22 2S -0.00062 0.03040 -0.21913 -0.21913 0.00000 23 3PX -0.10187 -0.01147 0.20640 0.07691 -0.13042 24 3PY -0.11560 -0.01147 0.07691 0.20640 0.13042 25 3PZ -0.02952 -0.06869 0.24474 0.24474 0.00000 26 4 H 1S -0.10710 -0.10710 0.00000 -0.02651 -0.02651 27 2S -0.00062 -0.00062 0.00000 0.21913 0.21913 28 3PX -0.02952 -0.02952 0.00000 -0.24474 -0.24474 29 3PY -0.11560 -0.10187 -0.13042 -0.20640 -0.07691 30 3PZ -0.10187 -0.11560 0.13042 -0.07691 -0.20640 31 5 C 1S -0.01824 0.01824 0.00000 0.00000 0.00000 32 2S -0.13622 0.13622 0.00000 0.00000 0.00000 33 2PX 0.02508 -0.02508 0.00000 -0.02187 0.02187 34 2PY -0.07190 -0.02508 -0.02187 0.00000 -0.02187 35 2PZ -0.02508 -0.07190 -0.02187 -0.02187 0.00000 36 3S 0.38985 -0.38985 0.00000 0.00000 0.00000 37 3PX 0.18353 -0.18353 0.00000 0.25902 -0.25902 38 3PY 0.42371 -0.18353 0.25902 0.00000 0.25902 39 3PZ -0.18353 0.42371 0.25902 0.25902 0.00000 40 4XX 0.02935 -0.02935 0.00000 0.16177 -0.16177 41 4YY -0.00050 -0.02935 0.16177 0.00000 0.16177 42 4ZZ 0.02935 0.00050 -0.16177 -0.16177 0.00000 43 4XY 0.17162 -0.37145 0.11829 0.11829 0.00000 44 4XZ -0.37145 0.17162 0.11829 0.00000 0.11829 45 4YZ -0.17162 0.17162 0.00000 0.11829 -0.11829 46 6 H 1S -0.08400 -0.10710 0.02651 0.00000 0.02651 47 2S -0.03040 -0.00062 -0.21913 0.00000 -0.21913 48 3PX -0.01147 0.10187 -0.20640 -0.13042 -0.07691 49 3PY -0.06869 0.02952 -0.24474 0.00000 -0.24474 50 3PZ 0.01147 -0.11560 0.07691 -0.13042 0.20640 51 7 H 1S 0.10710 0.08400 -0.02651 -0.02651 0.00000 52 2S 0.00062 0.03040 0.21913 0.21913 0.00000 53 3PX -0.10187 0.01147 0.20640 0.07691 0.13042 54 3PY -0.11560 0.01147 0.07691 0.20640 -0.13042 55 3PZ 0.02952 -0.06869 -0.24474 -0.24474 0.00000 56 8 H 1S 0.10710 -0.10710 0.00000 0.02651 -0.02651 57 2S 0.00062 -0.00062 0.00000 -0.21913 0.21913 58 3PX -0.02952 0.02952 0.00000 -0.24474 0.24474 59 3PY -0.11560 0.10187 -0.13042 -0.20640 0.07691 60 3PZ 0.10187 -0.11560 -0.13042 0.07691 -0.20640 61 9 C 1S 0.01824 -0.01824 0.00000 0.00000 0.00000 62 2S 0.13622 -0.13622 0.00000 0.00000 0.00000 63 2PX -0.02508 0.02508 0.00000 0.02187 -0.02187 64 2PY -0.07190 -0.02508 0.02187 0.00000 -0.02187 65 2PZ -0.02508 -0.07190 0.02187 -0.02187 0.00000 66 3S -0.38985 0.38985 0.00000 0.00000 0.00000 67 3PX -0.18353 0.18353 0.00000 -0.25902 0.25902 68 3PY 0.42371 -0.18353 -0.25902 0.00000 0.25902 69 3PZ -0.18353 0.42371 -0.25902 0.25902 0.00000 70 4XX -0.02935 0.02935 0.00000 -0.16177 0.16177 71 4YY 0.00050 0.02935 0.16177 0.00000 -0.16177 72 4ZZ -0.02935 -0.00050 -0.16177 0.16177 0.00000 73 4XY 0.17162 -0.37145 -0.11829 0.11829 0.00000 74 4XZ -0.37145 0.17162 -0.11829 0.00000 0.11829 75 4YZ 0.17162 -0.17162 0.00000 -0.11829 0.11829 76 10 H 1S -0.10710 0.10710 0.00000 -0.02651 0.02651 77 2S -0.00062 0.00062 0.00000 0.21913 -0.21913 78 3PX 0.02952 -0.02952 0.00000 0.24474 -0.24474 79 3PY -0.11560 0.10187 0.13042 -0.20640 0.07691 80 3PZ 0.10187 -0.11560 0.13042 0.07691 -0.20640 81 11 H 1S 0.08400 0.10710 0.02651 0.00000 -0.02651 82 2S 0.03040 0.00062 -0.21913 0.00000 0.21913 83 3PX 0.01147 -0.10187 -0.20640 0.13042 0.07691 84 3PY -0.06869 0.02952 0.24474 0.00000 -0.24474 85 3PZ 0.01147 -0.11560 -0.07691 -0.13042 0.20640 86 12 H 1S -0.10710 -0.08400 -0.02651 0.02651 0.00000 87 2S -0.00062 -0.03040 0.21913 -0.21913 0.00000 88 3PX 0.10187 -0.01147 0.20640 -0.07691 -0.13042 89 3PY -0.11560 0.01147 -0.07691 0.20640 -0.13042 90 3PZ 0.02952 -0.06869 0.24474 -0.24474 0.00000 91 13 C 1S -0.01824 -0.01824 0.00000 0.00000 0.00000 92 2S -0.13622 -0.13622 0.00000 0.00000 0.00000 93 2PX -0.02508 -0.02508 0.00000 0.02187 0.02187 94 2PY -0.07190 0.02508 0.02187 0.00000 0.02187 95 2PZ 0.02508 -0.07190 -0.02187 0.02187 0.00000 96 3S 0.38985 0.38985 0.00000 0.00000 0.00000 97 3PX -0.18353 -0.18353 0.00000 -0.25902 -0.25902 98 3PY 0.42371 0.18353 -0.25902 0.00000 -0.25902 99 3PZ 0.18353 0.42371 0.25902 -0.25902 0.00000 100 4XX 0.02935 0.02935 0.00000 0.16177 0.16177 101 4YY -0.00050 0.02935 -0.16177 0.00000 -0.16177 102 4ZZ 0.02935 -0.00050 0.16177 -0.16177 0.00000 103 4XY -0.17162 -0.37145 0.11829 -0.11829 0.00000 104 4XZ -0.37145 -0.17162 -0.11829 0.00000 -0.11829 105 4YZ 0.17162 0.17162 0.00000 -0.11829 -0.11829 106 14 H 1S 0.10710 -0.08400 0.02651 -0.02651 0.00000 107 2S 0.00062 -0.03040 -0.21913 0.21913 0.00000 108 3PX 0.10187 0.01147 0.20640 -0.07691 0.13042 109 3PY -0.11560 -0.01147 -0.07691 0.20640 0.13042 110 3PZ -0.02952 -0.06869 -0.24474 0.24474 0.00000 111 15 H 1S 0.10710 0.10710 0.00000 0.02651 0.02651 112 2S 0.00062 0.00062 0.00000 -0.21913 -0.21913 113 3PX 0.02952 0.02952 0.00000 0.24474 0.24474 114 3PY -0.11560 -0.10187 0.13042 -0.20640 -0.07691 115 3PZ -0.10187 -0.11560 -0.13042 -0.07691 -0.20640 116 16 H 1S -0.08400 0.10710 -0.02651 0.00000 -0.02651 117 2S -0.03040 0.00062 0.21913 0.00000 0.21913 118 3PX 0.01147 0.10187 -0.20640 0.13042 -0.07691 119 3PY -0.06869 -0.02952 0.24474 0.00000 0.24474 120 3PZ -0.01147 -0.11560 0.07691 0.13042 0.20640 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY -0.13708 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.13708 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.74215 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.74215 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00520 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00520 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.50671 0.00000 0.00000 0.00000 138 5XZ 0.50671 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 1 1 C 1S 0.01174 0.01174 0.01174 0.00000 0.00000 2 2S 0.22431 0.22431 0.22431 0.00000 0.00000 3 2PX 0.00554 -0.04710 -0.04710 0.03092 0.05154 4 2PY -0.04710 0.00554 -0.04710 -0.06010 0.00101 5 2PZ -0.04710 -0.04710 0.00554 0.02918 -0.05255 6 3S -0.55110 -0.55110 -0.55110 0.00000 0.00000 7 3PX 0.24644 0.13063 0.13063 0.07964 0.13276 8 3PY 0.13063 0.24644 0.13063 -0.15479 0.00259 9 3PZ 0.13063 0.13063 0.24644 0.07515 -0.13535 10 4XX -0.11190 0.01167 0.01167 -0.07273 -0.12123 11 4YY 0.01167 -0.11190 0.01167 0.14135 -0.00237 12 4ZZ 0.01167 0.01167 -0.11190 -0.06862 0.12360 13 4XY -0.16456 -0.16456 0.10470 0.10369 -0.18675 14 4XZ -0.16456 0.10470 -0.16456 -0.21357 0.00358 15 4YZ 0.10470 -0.16456 -0.16456 0.10989 0.18317 16 2 H 1S 0.07511 -0.06130 0.07511 0.09839 -0.00165 17 2S -0.13461 0.20174 -0.13461 -0.22356 0.00375 18 3PX -0.06127 -0.17739 0.20011 0.17579 -0.15236 19 3PY 0.13425 -0.19835 0.13425 0.17559 -0.00294 20 3PZ 0.20011 -0.17739 -0.06127 0.18079 0.14638 21 3 H 1S 0.07511 0.07511 -0.06130 -0.04777 0.08603 22 2S -0.13461 -0.13461 0.20174 0.10853 -0.19548 23 3PX -0.06127 0.20011 -0.17739 -0.21717 0.08338 24 3PY 0.20011 -0.06127 -0.17739 0.04405 0.22842 25 3PZ 0.13425 0.13425 -0.19835 -0.08525 0.15354 26 4 H 1S -0.06130 0.07511 0.07511 -0.05062 -0.08438 27 2S 0.20174 -0.13461 -0.13461 0.11502 0.19173 28 3PX -0.19835 0.13425 0.13425 -0.09034 -0.15060 29 3PY -0.17739 -0.06127 0.20011 0.03638 -0.22976 30 3PZ -0.17739 0.20011 -0.06127 -0.21984 -0.07606 31 5 C 1S -0.01174 -0.01174 0.01174 0.00000 0.00000 32 2S -0.22431 -0.22431 0.22431 0.00000 0.00000 33 2PX 0.00554 -0.04710 0.04710 -0.03092 -0.05154 34 2PY -0.04710 0.00554 0.04710 0.06010 -0.00101 35 2PZ 0.04710 0.04710 0.00554 0.02918 -0.05255 36 3S 0.55110 0.55110 -0.55110 0.00000 0.00000 37 3PX 0.24644 0.13063 -0.13063 -0.07964 -0.13276 38 3PY 0.13063 0.24644 -0.13063 0.15479 -0.00259 39 3PZ -0.13063 -0.13063 0.24644 0.07515 -0.13535 40 4XX 0.11190 -0.01167 0.01167 -0.07273 -0.12123 41 4YY -0.01167 0.11190 0.01167 0.14135 -0.00237 42 4ZZ -0.01167 -0.01167 -0.11190 -0.06862 0.12360 43 4XY 0.16456 0.16456 0.10470 0.10369 -0.18675 44 4XZ -0.16456 0.10470 0.16456 0.21357 -0.00358 45 4YZ 0.10470 -0.16456 0.16456 -0.10989 -0.18317 46 6 H 1S -0.07511 0.06130 0.07511 0.09839 -0.00165 47 2S 0.13461 -0.20174 -0.13461 -0.22356 0.00375 48 3PX -0.06127 -0.17739 -0.20011 -0.17579 0.15236 49 3PY 0.13425 -0.19835 -0.13425 -0.17559 0.00294 50 3PZ -0.20011 0.17739 -0.06127 0.18079 0.14638 51 7 H 1S -0.07511 -0.07511 -0.06130 -0.04777 0.08603 52 2S 0.13461 0.13461 0.20174 0.10853 -0.19548 53 3PX -0.06127 0.20011 0.17739 0.21717 -0.08338 54 3PY 0.20011 -0.06127 0.17739 -0.04405 -0.22842 55 3PZ -0.13425 -0.13425 -0.19835 -0.08525 0.15354 56 8 H 1S 0.06130 -0.07511 0.07511 -0.05062 -0.08438 57 2S -0.20174 0.13461 -0.13461 0.11502 0.19173 58 3PX -0.19835 0.13425 -0.13425 0.09034 0.15060 59 3PY -0.17739 -0.06127 -0.20011 -0.03638 0.22976 60 3PZ 0.17739 -0.20011 -0.06127 -0.21984 -0.07606 61 9 C 1S -0.01174 0.01174 -0.01174 0.00000 0.00000 62 2S -0.22431 0.22431 -0.22431 0.00000 0.00000 63 2PX 0.00554 0.04710 -0.04710 -0.03092 -0.05154 64 2PY 0.04710 0.00554 0.04710 -0.06010 0.00101 65 2PZ -0.04710 0.04710 0.00554 -0.02918 0.05255 66 3S 0.55110 -0.55110 0.55110 0.00000 0.00000 67 3PX 0.24644 -0.13063 0.13063 -0.07964 -0.13276 68 3PY -0.13063 0.24644 -0.13063 -0.15479 0.00259 69 3PZ 0.13063 -0.13063 0.24644 -0.07515 0.13535 70 4XX 0.11190 0.01167 -0.01167 -0.07273 -0.12123 71 4YY -0.01167 -0.11190 -0.01167 0.14135 -0.00237 72 4ZZ -0.01167 0.01167 0.11190 -0.06862 0.12360 73 4XY -0.16456 0.16456 0.10470 -0.10369 0.18675 74 4XZ 0.16456 0.10470 0.16456 -0.21357 0.00358 75 4YZ 0.10470 0.16456 -0.16456 -0.10989 -0.18317 76 10 H 1S 0.06130 0.07511 -0.07511 -0.05062 -0.08438 77 2S -0.20174 -0.13461 0.13461 0.11502 0.19173 78 3PX -0.19835 -0.13425 0.13425 0.09034 0.15060 79 3PY 0.17739 -0.06127 -0.20011 0.03638 -0.22976 80 3PZ -0.17739 -0.20011 -0.06127 0.21984 0.07606 81 11 H 1S -0.07511 -0.06130 -0.07511 0.09839 -0.00165 82 2S 0.13461 0.20174 0.13461 -0.22356 0.00375 83 3PX -0.06127 0.17739 0.20011 -0.17579 0.15236 84 3PY -0.13425 -0.19835 -0.13425 0.17559 -0.00294 85 3PZ 0.20011 0.17739 -0.06127 -0.18079 -0.14638 86 12 H 1S -0.07511 0.07511 0.06130 -0.04777 0.08603 87 2S 0.13461 -0.13461 -0.20174 0.10853 -0.19548 88 3PX -0.06127 -0.20011 -0.17739 0.21717 -0.08338 89 3PY -0.20011 -0.06127 0.17739 0.04405 0.22842 90 3PZ 0.13425 -0.13425 -0.19835 0.08525 -0.15354 91 13 C 1S 0.01174 -0.01174 -0.01174 0.00000 0.00000 92 2S 0.22431 -0.22431 -0.22431 0.00000 0.00000 93 2PX 0.00554 0.04710 0.04710 0.03092 0.05154 94 2PY 0.04710 0.00554 -0.04710 0.06010 -0.00101 95 2PZ 0.04710 -0.04710 0.00554 -0.02918 0.05255 96 3S -0.55110 0.55110 0.55110 0.00000 0.00000 97 3PX 0.24644 -0.13063 -0.13063 0.07964 0.13276 98 3PY -0.13063 0.24644 0.13063 0.15479 -0.00259 99 3PZ -0.13063 0.13063 0.24644 -0.07515 0.13535 100 4XX -0.11190 -0.01167 -0.01167 -0.07273 -0.12123 101 4YY 0.01167 0.11190 -0.01167 0.14135 -0.00237 102 4ZZ 0.01167 -0.01167 0.11190 -0.06862 0.12360 103 4XY 0.16456 -0.16456 0.10470 -0.10369 0.18675 104 4XZ 0.16456 0.10470 -0.16456 0.21357 -0.00358 105 4YZ 0.10470 0.16456 0.16456 0.10989 0.18317 106 14 H 1S 0.07511 -0.07511 0.06130 -0.04777 0.08603 107 2S -0.13461 0.13461 -0.20174 0.10853 -0.19548 108 3PX -0.06127 -0.20011 0.17739 -0.21717 0.08338 109 3PY -0.20011 -0.06127 -0.17739 -0.04405 -0.22842 110 3PZ -0.13425 0.13425 -0.19835 0.08525 -0.15354 111 15 H 1S -0.06130 -0.07511 -0.07511 -0.05062 -0.08438 112 2S 0.20174 0.13461 0.13461 0.11502 0.19173 113 3PX -0.19835 -0.13425 -0.13425 -0.09034 -0.15060 114 3PY 0.17739 -0.06127 0.20011 -0.03638 0.22976 115 3PZ 0.17739 0.20011 -0.06127 0.21984 0.07606 116 16 H 1S 0.07511 0.06130 -0.07511 0.09839 -0.00165 117 2S -0.13461 -0.20174 0.13461 -0.22356 0.00375 118 3PX -0.06127 0.17739 -0.20011 0.17579 -0.15236 119 3PY -0.13425 -0.19835 0.13425 -0.17559 0.00294 120 3PZ -0.20011 -0.17739 -0.06127 -0.18079 -0.14638 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00101 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00101 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00101 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.03731 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.03731 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03731 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.83837 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.83837 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.83837 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.14586 -0.24313 135 5YY 0.00000 0.00000 0.00000 0.28349 -0.00475 136 5ZZ 0.00000 0.00000 0.00000 -0.13763 0.24788 137 5XY 0.00000 0.00000 0.32371 0.00000 0.00000 138 5XZ 0.00000 0.32371 0.00000 0.00000 0.00000 139 5YZ 0.32371 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 2.41971 2.47516 2.47516 2.47516 2.61127 1 1 C 1S -0.00090 0.00160 0.00160 0.00160 0.00000 2 2S -0.11893 -0.10146 -0.10146 -0.10146 0.00000 3 2PX 0.03547 0.02706 -0.01173 -0.01173 0.03062 4 2PY 0.03547 -0.01173 0.02706 -0.01173 -0.01778 5 2PZ 0.03547 -0.01173 -0.01173 0.02706 -0.01284 6 3S 0.26074 0.02174 0.02174 0.02174 0.00000 7 3PX 0.11883 -0.28774 -0.18597 -0.18597 0.09179 8 3PY 0.11883 -0.18597 -0.28774 -0.18597 -0.05331 9 3PZ 0.11883 -0.18597 -0.18597 -0.28774 -0.03848 10 4XX 0.02949 0.08739 -0.02354 -0.02354 0.41019 11 4YY 0.02949 -0.02354 0.08739 -0.02354 -0.23823 12 4ZZ 0.02949 -0.02354 -0.02354 0.08739 -0.17196 13 4XY 0.15924 -0.15016 -0.15016 -0.16107 -0.02987 14 4XZ 0.15924 -0.15016 -0.16107 -0.15016 -0.04138 15 4YZ 0.15924 -0.16107 -0.15016 -0.15016 0.07125 16 2 H 1S -0.01290 -0.02454 -0.02803 -0.02454 -0.00066 17 2S -0.08183 0.13748 0.03837 0.13748 -0.04300 18 3PX -0.10933 0.09091 0.14273 0.11828 -0.24651 19 3PY -0.26704 0.22885 0.32910 0.22885 -0.10769 20 3PZ -0.10933 0.11828 0.14273 0.09091 0.16202 21 3 H 1S -0.01290 -0.02454 -0.02454 -0.02803 -0.00048 22 2S -0.08183 0.13748 0.13748 0.03837 -0.03104 23 3PX -0.10933 0.09091 0.11828 0.14273 -0.25801 24 3PY -0.10933 0.11828 0.09091 0.14273 0.19702 25 3PZ -0.26704 0.22885 0.22885 0.32910 -0.07774 26 4 H 1S -0.01290 -0.02803 -0.02454 -0.02454 0.00114 27 2S -0.08183 0.03837 0.13748 0.13748 0.07405 28 3PX -0.26704 0.32910 0.22885 0.22885 0.18543 29 3PY -0.10933 0.14273 0.09091 0.11828 0.09600 30 3PZ -0.10933 0.14273 0.11828 0.09091 0.04949 31 5 C 1S -0.00090 -0.00160 -0.00160 0.00160 0.00000 32 2S -0.11893 0.10146 0.10146 -0.10146 0.00000 33 2PX -0.03547 0.02706 -0.01173 0.01173 -0.03062 34 2PY -0.03547 -0.01173 0.02706 0.01173 0.01778 35 2PZ 0.03547 0.01173 0.01173 0.02706 -0.01284 36 3S 0.26074 -0.02174 -0.02174 0.02174 0.00000 37 3PX -0.11883 -0.28774 -0.18597 0.18597 -0.09179 38 3PY -0.11883 -0.18597 -0.28774 0.18597 0.05331 39 3PZ 0.11883 0.18597 0.18597 -0.28774 -0.03848 40 4XX 0.02949 -0.08739 0.02354 -0.02354 0.41019 41 4YY 0.02949 0.02354 -0.08739 -0.02354 -0.23823 42 4ZZ 0.02949 0.02354 0.02354 0.08739 -0.17196 43 4XY 0.15924 0.15016 0.15016 -0.16107 -0.02987 44 4XZ -0.15924 -0.15016 -0.16107 0.15016 0.04138 45 4YZ -0.15924 -0.16107 -0.15016 0.15016 -0.07125 46 6 H 1S -0.01290 0.02454 0.02803 -0.02454 -0.00066 47 2S -0.08183 -0.13748 -0.03837 0.13748 -0.04300 48 3PX 0.10933 0.09091 0.14273 -0.11828 0.24651 49 3PY 0.26704 0.22885 0.32910 -0.22885 0.10769 50 3PZ -0.10933 -0.11828 -0.14273 0.09091 0.16202 51 7 H 1S -0.01290 0.02454 0.02454 -0.02803 -0.00048 52 2S -0.08183 -0.13748 -0.13748 0.03837 -0.03104 53 3PX 0.10933 0.09091 0.11828 -0.14273 0.25801 54 3PY 0.10933 0.11828 0.09091 -0.14273 -0.19702 55 3PZ -0.26704 -0.22885 -0.22885 0.32910 -0.07774 56 8 H 1S -0.01290 0.02803 0.02454 -0.02454 0.00114 57 2S -0.08183 -0.03837 -0.13748 0.13748 0.07405 58 3PX 0.26704 0.32910 0.22885 -0.22885 -0.18543 59 3PY 0.10933 0.14273 0.09091 -0.11828 -0.09600 60 3PZ -0.10933 -0.14273 -0.11828 0.09091 0.04949 61 9 C 1S -0.00090 -0.00160 0.00160 -0.00160 0.00000 62 2S -0.11893 0.10146 -0.10146 0.10146 0.00000 63 2PX -0.03547 0.02706 0.01173 -0.01173 -0.03062 64 2PY 0.03547 0.01173 0.02706 0.01173 -0.01778 65 2PZ -0.03547 -0.01173 0.01173 0.02706 0.01284 66 3S 0.26074 -0.02174 0.02174 -0.02174 0.00000 67 3PX -0.11883 -0.28774 0.18597 -0.18597 -0.09179 68 3PY 0.11883 0.18597 -0.28774 0.18597 -0.05331 69 3PZ -0.11883 -0.18597 0.18597 -0.28774 0.03848 70 4XX 0.02949 -0.08739 -0.02354 0.02354 0.41019 71 4YY 0.02949 0.02354 0.08739 0.02354 -0.23823 72 4ZZ 0.02949 0.02354 -0.02354 -0.08739 -0.17196 73 4XY -0.15924 -0.15016 0.15016 -0.16107 0.02987 74 4XZ 0.15924 0.15016 -0.16107 0.15016 -0.04138 75 4YZ -0.15924 -0.16107 0.15016 -0.15016 -0.07125 76 10 H 1S -0.01290 0.02803 -0.02454 0.02454 0.00114 77 2S -0.08183 -0.03837 0.13748 -0.13748 0.07405 78 3PX 0.26704 0.32910 -0.22885 0.22885 -0.18543 79 3PY -0.10933 -0.14273 0.09091 -0.11828 0.09600 80 3PZ 0.10933 0.14273 -0.11828 0.09091 -0.04949 81 11 H 1S -0.01290 0.02454 -0.02803 0.02454 -0.00066 82 2S -0.08183 -0.13748 0.03837 -0.13748 -0.04300 83 3PX 0.10933 0.09091 -0.14273 0.11828 0.24651 84 3PY -0.26704 -0.22885 0.32910 -0.22885 -0.10769 85 3PZ 0.10933 0.11828 -0.14273 0.09091 -0.16202 86 12 H 1S -0.01290 0.02454 -0.02454 0.02803 -0.00048 87 2S -0.08183 -0.13748 0.13748 -0.03837 -0.03104 88 3PX 0.10933 0.09091 -0.11828 0.14273 0.25801 89 3PY -0.10933 -0.11828 0.09091 -0.14273 0.19702 90 3PZ 0.26704 0.22885 -0.22885 0.32910 0.07774 91 13 C 1S -0.00090 0.00160 -0.00160 -0.00160 0.00000 92 2S -0.11893 -0.10146 0.10146 0.10146 0.00000 93 2PX 0.03547 0.02706 0.01173 0.01173 0.03062 94 2PY -0.03547 0.01173 0.02706 -0.01173 0.01778 95 2PZ -0.03547 0.01173 -0.01173 0.02706 0.01284 96 3S 0.26074 0.02174 -0.02174 -0.02174 0.00000 97 3PX 0.11883 -0.28774 0.18597 0.18597 0.09179 98 3PY -0.11883 0.18597 -0.28774 -0.18597 0.05331 99 3PZ -0.11883 0.18597 -0.18597 -0.28774 0.03848 100 4XX 0.02949 0.08739 0.02354 0.02354 0.41019 101 4YY 0.02949 -0.02354 -0.08739 0.02354 -0.23823 102 4ZZ 0.02949 -0.02354 0.02354 -0.08739 -0.17196 103 4XY -0.15924 0.15016 -0.15016 -0.16107 0.02987 104 4XZ -0.15924 0.15016 -0.16107 -0.15016 0.04138 105 4YZ 0.15924 -0.16107 0.15016 0.15016 0.07125 106 14 H 1S -0.01290 -0.02454 0.02454 0.02803 -0.00048 107 2S -0.08183 0.13748 -0.13748 -0.03837 -0.03104 108 3PX -0.10933 0.09091 -0.11828 -0.14273 -0.25801 109 3PY 0.10933 -0.11828 0.09091 0.14273 -0.19702 110 3PZ 0.26704 -0.22885 0.22885 0.32910 0.07774 111 15 H 1S -0.01290 -0.02803 0.02454 0.02454 0.00114 112 2S -0.08183 0.03837 -0.13748 -0.13748 0.07405 113 3PX -0.26704 0.32910 -0.22885 -0.22885 0.18543 114 3PY 0.10933 -0.14273 0.09091 0.11828 -0.09600 115 3PZ 0.10933 -0.14273 0.11828 0.09091 -0.04949 116 16 H 1S -0.01290 -0.02454 0.02803 0.02454 -0.00066 117 2S -0.08183 0.13748 -0.03837 -0.13748 -0.04300 118 3PX -0.10933 0.09091 -0.14273 -0.11828 -0.24651 119 3PY 0.26704 -0.22885 0.32910 0.22885 0.10769 120 3PZ 0.10933 -0.11828 0.14273 0.09091 -0.16202 121 17 P 1S 0.00356 0.00000 0.00000 0.00000 0.00000 122 2S 0.02239 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00735 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 -0.00735 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00735 0.00000 126 3S 0.26836 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.05809 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.05809 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.05809 0.00000 130 4S -0.02610 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.22934 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 -0.22934 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.22934 0.00000 134 5XX -0.05869 0.00000 0.00000 0.00000 0.07188 135 5YY -0.05869 0.00000 0.00000 0.00000 -0.04174 136 5ZZ -0.05869 0.00000 0.00000 0.00000 -0.03013 137 5XY 0.00000 0.00000 0.00000 0.00319 0.00000 138 5XZ 0.00000 0.00000 0.00319 0.00000 0.00000 139 5YZ 0.00000 0.00319 0.00000 0.00000 0.00000 116 117 118 119 120 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01079 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05626 3 2PX -0.00286 -0.02435 0.00000 -0.02435 -0.00704 4 2PY -0.02509 0.00000 -0.02435 0.02435 0.00363 5 2PZ 0.02794 0.02435 0.02435 0.00000 -0.00704 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18688 7 3PX -0.00856 0.26222 0.00000 0.26222 0.17432 8 3PY -0.07521 0.00000 0.26222 -0.26222 -0.26643 9 3PZ 0.08377 -0.26222 -0.26222 0.00000 0.17432 10 4XX -0.03826 0.31694 0.00000 0.31694 0.20206 11 4YY -0.33610 0.00000 0.31694 -0.31694 -0.35517 12 4ZZ 0.37436 -0.31694 -0.31694 0.00000 0.20206 13 4XY 0.06502 -0.09617 -0.09617 0.00000 0.01199 14 4XZ -0.05838 0.00000 0.09617 -0.09617 -0.09464 15 4YZ -0.00665 0.09617 0.00000 0.09617 0.01199 16 2 H 1S -0.00093 0.00000 0.00913 -0.00913 -0.03810 17 2S -0.06067 0.00000 0.18077 -0.18077 -0.12679 18 3PX 0.08518 -0.28741 -0.08563 -0.20309 -0.07835 19 3PY -0.15194 0.00000 0.10375 -0.10375 -0.12768 20 3PZ -0.20439 0.28741 0.20309 0.08563 -0.07835 21 3 H 1S 0.00104 -0.00913 -0.00913 0.00000 0.03014 22 2S 0.06758 -0.18077 -0.18077 0.00000 0.02850 23 3PX -0.03812 -0.20309 0.08563 -0.28741 -0.18320 24 3PY 0.17090 0.08563 -0.20309 0.28741 0.27291 25 3PZ 0.16923 -0.10375 -0.10375 0.00000 0.14359 26 4 H 1S -0.00011 0.00913 0.00000 0.00913 0.03014 27 2S -0.00691 0.18077 0.00000 0.18077 0.02850 28 3PX -0.01730 0.10375 0.00000 0.10375 0.14359 29 3PY 0.24250 -0.08563 -0.28741 0.20309 0.27291 30 3PZ -0.25607 0.20309 0.28741 -0.08563 -0.18320 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 32 2S 0.00000 0.00000 0.00000 0.00000 0.05626 33 2PX 0.00286 -0.02435 0.00000 0.02435 -0.00704 34 2PY 0.02509 0.00000 -0.02435 -0.02435 0.00363 35 2PZ 0.02794 -0.02435 -0.02435 0.00000 0.00704 36 3S 0.00000 0.00000 0.00000 0.00000 0.18688 37 3PX 0.00856 0.26222 0.00000 -0.26222 0.17432 38 3PY 0.07521 0.00000 0.26222 0.26222 -0.26643 39 3PZ 0.08377 0.26222 0.26222 0.00000 -0.17432 40 4XX -0.03826 -0.31694 0.00000 0.31694 -0.20206 41 4YY -0.33610 0.00000 -0.31694 -0.31694 0.35517 42 4ZZ 0.37436 0.31694 0.31694 0.00000 -0.20206 43 4XY 0.06502 0.09617 0.09617 0.00000 -0.01199 44 4XZ 0.05838 0.00000 0.09617 0.09617 -0.09464 45 4YZ 0.00665 0.09617 0.00000 -0.09617 0.01199 46 6 H 1S -0.00093 0.00000 -0.00913 -0.00913 0.03810 47 2S -0.06067 0.00000 -0.18077 -0.18077 0.12679 48 3PX -0.08518 -0.28741 -0.08563 0.20309 -0.07835 49 3PY 0.15194 0.00000 0.10375 0.10375 -0.12768 50 3PZ -0.20439 -0.28741 -0.20309 0.08563 0.07835 51 7 H 1S 0.00104 0.00913 0.00913 0.00000 -0.03014 52 2S 0.06758 0.18077 0.18077 0.00000 -0.02850 53 3PX 0.03812 -0.20309 0.08563 0.28741 -0.18320 54 3PY -0.17090 0.08563 -0.20309 -0.28741 0.27291 55 3PZ 0.16923 0.10375 0.10375 0.00000 -0.14359 56 8 H 1S -0.00011 -0.00913 0.00000 0.00913 -0.03014 57 2S -0.00691 -0.18077 0.00000 0.18077 -0.02850 58 3PX 0.01730 0.10375 0.00000 -0.10375 0.14359 59 3PY -0.24250 -0.08563 -0.28741 -0.20309 0.27291 60 3PZ -0.25607 -0.20309 -0.28741 -0.08563 0.18320 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.01079 62 2S 0.00000 0.00000 0.00000 0.00000 -0.05626 63 2PX 0.00286 0.02435 0.00000 -0.02435 0.00704 64 2PY -0.02509 0.00000 0.02435 -0.02435 0.00363 65 2PZ -0.02794 -0.02435 0.02435 0.00000 0.00704 66 3S 0.00000 0.00000 0.00000 0.00000 -0.18688 67 3PX 0.00856 -0.26222 0.00000 0.26222 -0.17432 68 3PY -0.07521 0.00000 -0.26222 0.26222 -0.26643 69 3PZ -0.08377 0.26222 -0.26222 0.00000 -0.17432 70 4XX -0.03826 0.31694 0.00000 -0.31694 0.20206 71 4YY -0.33610 0.00000 -0.31694 0.31694 -0.35517 72 4ZZ 0.37436 -0.31694 0.31694 0.00000 0.20206 73 4XY -0.06502 0.09617 -0.09617 0.00000 -0.01199 74 4XZ -0.05838 0.00000 -0.09617 0.09617 -0.09464 75 4YZ 0.00665 -0.09617 0.00000 0.09617 -0.01199 76 10 H 1S -0.00011 0.00913 0.00000 -0.00913 0.03014 77 2S -0.00691 0.18077 0.00000 -0.18077 0.02850 78 3PX 0.01730 -0.10375 0.00000 0.10375 -0.14359 79 3PY 0.24250 -0.08563 0.28741 -0.20309 0.27291 80 3PZ 0.25607 -0.20309 0.28741 -0.08563 0.18320 81 11 H 1S -0.00093 0.00000 -0.00913 0.00913 -0.03810 82 2S -0.06067 0.00000 -0.18077 0.18077 -0.12679 83 3PX -0.08518 0.28741 -0.08563 -0.20309 0.07835 84 3PY -0.15194 0.00000 -0.10375 0.10375 -0.12768 85 3PZ 0.20439 -0.28741 0.20309 0.08563 0.07835 86 12 H 1S 0.00104 -0.00913 0.00913 0.00000 0.03014 87 2S 0.06758 -0.18077 0.18077 0.00000 0.02850 88 3PX 0.03812 0.20309 0.08563 -0.28741 0.18320 89 3PY 0.17090 0.08563 0.20309 -0.28741 0.27291 90 3PZ -0.16923 0.10375 -0.10375 0.00000 -0.14359 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 92 2S 0.00000 0.00000 0.00000 0.00000 0.05626 93 2PX -0.00286 0.02435 0.00000 0.02435 0.00704 94 2PY 0.02509 0.00000 0.02435 0.02435 0.00363 95 2PZ -0.02794 0.02435 -0.02435 0.00000 -0.00704 96 3S 0.00000 0.00000 0.00000 0.00000 0.18688 97 3PX -0.00856 -0.26222 0.00000 -0.26222 -0.17432 98 3PY 0.07521 0.00000 -0.26222 -0.26222 -0.26643 99 3PZ -0.08377 -0.26222 0.26222 0.00000 0.17432 100 4XX -0.03826 -0.31694 0.00000 -0.31694 -0.20206 101 4YY -0.33610 0.00000 0.31694 0.31694 0.35517 102 4ZZ 0.37436 0.31694 -0.31694 0.00000 -0.20206 103 4XY -0.06502 -0.09617 0.09617 0.00000 0.01199 104 4XZ 0.05838 0.00000 -0.09617 -0.09617 -0.09464 105 4YZ -0.00665 -0.09617 0.00000 -0.09617 -0.01199 106 14 H 1S 0.00104 0.00913 -0.00913 0.00000 -0.03014 107 2S 0.06758 0.18077 -0.18077 0.00000 -0.02850 108 3PX -0.03812 0.20309 0.08563 0.28741 0.18320 109 3PY -0.17090 0.08563 0.20309 0.28741 0.27291 110 3PZ -0.16923 -0.10375 0.10375 0.00000 0.14359 111 15 H 1S -0.00011 -0.00913 0.00000 -0.00913 -0.03014 112 2S -0.00691 -0.18077 0.00000 -0.18077 -0.02850 113 3PX -0.01730 -0.10375 0.00000 -0.10375 -0.14359 114 3PY -0.24250 -0.08563 0.28741 0.20309 0.27291 115 3PZ 0.25607 0.20309 -0.28741 -0.08563 -0.18320 116 16 H 1S -0.00093 0.00000 0.00913 0.00913 0.03810 117 2S -0.06067 0.00000 0.18077 0.18077 0.12679 118 3PX 0.08518 0.28741 -0.08563 0.20309 0.07835 119 3PY 0.15194 0.00000 -0.10375 -0.10375 -0.12768 120 3PZ 0.20439 0.28741 -0.20309 0.08563 -0.07835 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.01672 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.09906 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.74831 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.00670 0.00000 0.00000 0.00000 0.00000 135 5YY -0.05889 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.06560 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.11327 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 2.67377 2.67377 2.95809 3.00638 3.00638 1 1 C 1S 0.01079 0.01079 -0.07191 -0.06498 -0.06498 2 2S -0.05626 -0.05626 0.66601 0.50563 0.50563 3 2PX -0.00704 0.00363 0.09791 0.12359 0.12359 4 2PY -0.00704 -0.00704 0.09791 0.12359 0.09786 5 2PZ 0.00363 -0.00704 0.09791 0.09786 0.12359 6 3S -0.18688 -0.18688 0.12458 0.43663 0.43663 7 3PX 0.17432 -0.26643 0.20371 0.19297 0.19297 8 3PY 0.17432 0.17432 0.20371 0.19297 0.09889 9 3PZ -0.26643 0.17432 0.20371 0.09889 0.19297 10 4XX 0.20206 -0.35517 -0.11666 -0.06151 -0.06151 11 4YY 0.20206 0.20206 -0.11666 -0.06151 -0.08756 12 4ZZ -0.35517 0.20206 -0.11666 -0.08756 -0.06151 13 4XY -0.09464 0.01199 -0.12865 -0.15020 -0.17565 14 4XZ 0.01199 0.01199 -0.12865 -0.17565 -0.15020 15 4YZ 0.01199 -0.09464 -0.12865 -0.17565 -0.17565 16 2 H 1S 0.03014 0.03014 -0.13153 -0.14520 -0.18326 17 2S 0.02850 0.02850 -0.22601 -0.24861 -0.26217 18 3PX -0.18320 0.27291 0.20918 0.19704 0.22139 19 3PY 0.14359 0.14359 -0.20659 -0.19981 -0.25565 20 3PZ 0.27291 -0.18320 0.20918 0.22764 0.22139 21 3 H 1S -0.03810 0.03014 -0.13153 -0.18326 -0.14520 22 2S -0.12679 0.02850 -0.22601 -0.26217 -0.24861 23 3PX -0.07835 0.27291 0.20918 0.22139 0.19704 24 3PY -0.07835 -0.18320 0.20918 0.22139 0.22764 25 3PZ -0.12768 0.14359 -0.20659 -0.25565 -0.19981 26 4 H 1S 0.03014 -0.03810 -0.13153 -0.14520 -0.14520 27 2S 0.02850 -0.12679 -0.22601 -0.24861 -0.24861 28 3PX 0.14359 -0.12768 -0.20659 -0.19981 -0.19981 29 3PY -0.18320 -0.07835 0.20918 0.19704 0.22764 30 3PZ 0.27291 -0.07835 0.20918 0.22764 0.19704 31 5 C 1S 0.01079 -0.01079 -0.07191 -0.06498 0.06498 32 2S -0.05626 0.05626 0.66601 0.50563 -0.50563 33 2PX 0.00704 0.00363 -0.09791 -0.12359 0.12359 34 2PY 0.00704 -0.00704 -0.09791 -0.12359 0.09786 35 2PZ 0.00363 0.00704 0.09791 0.09786 -0.12359 36 3S -0.18688 0.18688 0.12458 0.43663 -0.43663 37 3PX -0.17432 -0.26643 -0.20371 -0.19297 0.19297 38 3PY -0.17432 0.17432 -0.20371 -0.19297 0.09889 39 3PZ -0.26643 -0.17432 0.20371 0.09889 -0.19297 40 4XX 0.20206 0.35517 -0.11666 -0.06151 0.06151 41 4YY 0.20206 -0.20206 -0.11666 -0.06151 0.08756 42 4ZZ -0.35517 -0.20206 -0.11666 -0.08756 0.06151 43 4XY -0.09464 -0.01199 -0.12865 -0.15020 0.17565 44 4XZ -0.01199 0.01199 0.12865 0.17565 -0.15020 45 4YZ -0.01199 -0.09464 0.12865 0.17565 -0.17565 46 6 H 1S 0.03014 -0.03014 -0.13153 -0.14520 0.18326 47 2S 0.02850 -0.02850 -0.22601 -0.24861 0.26217 48 3PX 0.18320 0.27291 -0.20918 -0.19704 0.22139 49 3PY -0.14359 0.14359 0.20659 0.19981 -0.25565 50 3PZ 0.27291 0.18320 0.20918 0.22764 -0.22139 51 7 H 1S -0.03810 -0.03014 -0.13153 -0.18326 0.14520 52 2S -0.12679 -0.02850 -0.22601 -0.26217 0.24861 53 3PX 0.07835 0.27291 -0.20918 -0.22139 0.19704 54 3PY 0.07835 -0.18320 -0.20918 -0.22139 0.22764 55 3PZ -0.12768 -0.14359 -0.20659 -0.25565 0.19981 56 8 H 1S 0.03014 0.03810 -0.13153 -0.14520 0.14520 57 2S 0.02850 0.12679 -0.22601 -0.24861 0.24861 58 3PX -0.14359 -0.12768 0.20659 0.19981 -0.19981 59 3PY 0.18320 -0.07835 -0.20918 -0.19704 0.22764 60 3PZ 0.27291 0.07835 0.20918 0.22764 -0.19704 61 9 C 1S -0.01079 -0.01079 -0.07191 0.06498 -0.06498 62 2S 0.05626 0.05626 0.66601 -0.50563 0.50563 63 2PX -0.00704 0.00363 -0.09791 0.12359 -0.12359 64 2PY 0.00704 0.00704 0.09791 -0.12359 0.09786 65 2PZ 0.00363 -0.00704 -0.09791 0.09786 -0.12359 66 3S 0.18688 0.18688 0.12458 -0.43663 0.43663 67 3PX 0.17432 -0.26643 -0.20371 0.19297 -0.19297 68 3PY -0.17432 -0.17432 0.20371 -0.19297 0.09889 69 3PZ -0.26643 0.17432 -0.20371 0.09889 -0.19297 70 4XX -0.20206 0.35517 -0.11666 0.06151 -0.06151 71 4YY -0.20206 -0.20206 -0.11666 0.06151 -0.08756 72 4ZZ 0.35517 -0.20206 -0.11666 0.08756 -0.06151 73 4XY -0.09464 0.01199 0.12865 -0.15020 0.17565 74 4XZ -0.01199 -0.01199 -0.12865 0.17565 -0.15020 75 4YZ 0.01199 -0.09464 0.12865 -0.17565 0.17565 76 10 H 1S -0.03014 0.03810 -0.13153 0.14520 -0.14520 77 2S -0.02850 0.12679 -0.22601 0.24861 -0.24861 78 3PX 0.14359 -0.12768 0.20659 -0.19981 0.19981 79 3PY 0.18320 0.07835 0.20918 -0.19704 0.22764 80 3PZ 0.27291 -0.07835 -0.20918 0.22764 -0.19704 81 11 H 1S -0.03014 -0.03014 -0.13153 0.14520 -0.18326 82 2S -0.02850 -0.02850 -0.22601 0.24861 -0.26217 83 3PX -0.18320 0.27291 -0.20918 0.19704 -0.22139 84 3PY -0.14359 -0.14359 -0.20659 0.19981 -0.25565 85 3PZ 0.27291 -0.18320 -0.20918 0.22764 -0.22139 86 12 H 1S 0.03810 -0.03014 -0.13153 0.18326 -0.14520 87 2S 0.12679 -0.02850 -0.22601 0.26217 -0.24861 88 3PX -0.07835 0.27291 -0.20918 0.22139 -0.19704 89 3PY 0.07835 0.18320 0.20918 -0.22139 0.22764 90 3PZ -0.12768 0.14359 0.20659 -0.25565 0.19981 91 13 C 1S -0.01079 0.01079 -0.07191 0.06498 0.06498 92 2S 0.05626 -0.05626 0.66601 -0.50563 -0.50563 93 2PX 0.00704 0.00363 0.09791 -0.12359 -0.12359 94 2PY -0.00704 0.00704 -0.09791 0.12359 0.09786 95 2PZ 0.00363 0.00704 -0.09791 0.09786 0.12359 96 3S 0.18688 -0.18688 0.12458 -0.43663 -0.43663 97 3PX -0.17432 -0.26643 0.20371 -0.19297 -0.19297 98 3PY 0.17432 -0.17432 -0.20371 0.19297 0.09889 99 3PZ -0.26643 -0.17432 -0.20371 0.09889 0.19297 100 4XX -0.20206 -0.35517 -0.11666 0.06151 0.06151 101 4YY -0.20206 0.20206 -0.11666 0.06151 0.08756 102 4ZZ 0.35517 0.20206 -0.11666 0.08756 0.06151 103 4XY -0.09464 -0.01199 0.12865 -0.15020 -0.17565 104 4XZ 0.01199 -0.01199 0.12865 -0.17565 -0.15020 105 4YZ -0.01199 -0.09464 -0.12865 0.17565 0.17565 106 14 H 1S 0.03810 0.03014 -0.13153 0.18326 0.14520 107 2S 0.12679 0.02850 -0.22601 0.26217 0.24861 108 3PX 0.07835 0.27291 0.20918 -0.22139 -0.19704 109 3PY -0.07835 0.18320 -0.20918 0.22139 0.22764 110 3PZ -0.12768 -0.14359 0.20659 -0.25565 -0.19981 111 15 H 1S -0.03014 -0.03810 -0.13153 0.14520 0.14520 112 2S -0.02850 -0.12679 -0.22601 0.24861 0.24861 113 3PX -0.14359 -0.12768 -0.20659 0.19981 0.19981 114 3PY -0.18320 0.07835 -0.20918 0.19704 0.22764 115 3PZ 0.27291 0.07835 -0.20918 0.22764 0.19704 116 16 H 1S -0.03014 0.03014 -0.13153 0.14520 0.18326 117 2S -0.02850 0.02850 -0.22601 0.24861 0.26217 118 3PX 0.18320 0.27291 0.20918 -0.19704 -0.22139 119 3PY 0.14359 -0.14359 0.20659 -0.19981 -0.25565 120 3PZ 0.27291 0.18320 -0.20918 0.22764 0.22139 121 17 P 1S 0.00000 0.00000 0.02211 0.00000 0.00000 122 2S 0.00000 0.00000 -0.15081 0.00000 0.00000 123 2PX 0.00000 0.01672 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.02688 125 2PZ 0.01672 0.00000 0.00000 -0.02688 0.00000 126 3S 0.00000 0.00000 0.71705 0.00000 0.00000 127 3PX 0.00000 -0.09906 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.12495 129 3PZ -0.09906 0.00000 0.00000 0.12495 0.00000 130 4S 0.00000 0.00000 1.34298 0.00000 0.00000 131 4PX 0.00000 0.74831 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.40663 133 4PZ 0.74831 0.00000 0.00000 0.40663 0.00000 134 5XX 0.00000 0.00000 -0.37819 0.00000 0.00000 135 5YY 0.00000 0.00000 -0.37819 0.00000 0.00000 136 5ZZ 0.00000 0.00000 -0.37819 0.00000 0.00000 137 5XY 0.11327 0.00000 0.00000 0.17197 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.17197 139 5YZ 0.00000 0.11327 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 3.00638 3.22455 3.22455 3.22455 3.24325 1 1 C 1S -0.06498 0.00322 0.00322 0.00322 0.00000 2 2S 0.50563 -0.11189 -0.11189 -0.11189 0.00000 3 2PX 0.09786 0.18186 -0.36409 0.18186 0.05017 4 2PY 0.12359 -0.36409 0.18186 0.18186 -0.34197 5 2PZ 0.12359 0.18186 0.18186 -0.36409 0.29180 6 3S 0.43663 0.07686 0.07686 0.07686 0.00000 7 3PX 0.09889 0.08716 -0.30509 0.08716 0.03039 8 3PY 0.19297 -0.30509 0.08716 0.08716 -0.20711 9 3PZ 0.19297 0.08716 0.08716 -0.30509 0.17673 10 4XX -0.08756 0.02735 0.02271 0.02735 0.00134 11 4YY -0.06151 0.02271 0.02735 0.02735 -0.00911 12 4ZZ -0.06151 0.02735 0.02735 0.02271 0.00777 13 4XY -0.17565 -0.22668 -0.22668 0.49004 -0.38340 14 4XZ -0.17565 0.49004 -0.22668 -0.22668 0.44932 15 4YZ -0.15020 -0.22668 0.49004 -0.22668 -0.06592 16 2 H 1S -0.14520 -0.40296 0.19131 0.19131 -0.34659 17 2S -0.24861 -0.26372 0.15229 0.15229 -0.26677 18 3PX 0.22764 0.33205 -0.16367 -0.17693 0.30879 19 3PY -0.19981 -0.30657 0.17826 0.17826 -0.30452 20 3PZ 0.19704 0.33205 -0.17693 -0.16367 0.31129 21 3 H 1S -0.14520 0.19131 0.19131 -0.40296 0.29574 22 2S -0.24861 0.15229 0.15229 -0.26372 0.22763 23 3PX 0.22764 -0.17693 -0.16367 0.33205 -0.26253 24 3PY 0.19704 -0.16367 -0.17693 0.33205 -0.26658 25 3PZ -0.19981 0.17826 0.17826 -0.30657 0.25985 26 4 H 1S -0.18326 0.19131 -0.40296 0.19131 0.05085 27 2S -0.26217 0.15229 -0.26372 0.15229 0.03914 28 3PX -0.25565 0.17826 -0.30657 0.17826 0.04468 29 3PY 0.22139 -0.16367 0.33205 -0.17693 -0.04876 30 3PZ 0.22139 -0.17693 0.33205 -0.16367 -0.04221 31 5 C 1S 0.06498 -0.00322 -0.00322 0.00322 0.00000 32 2S -0.50563 0.11189 0.11189 -0.11189 0.00000 33 2PX 0.09786 0.18186 -0.36409 -0.18186 -0.05017 34 2PY 0.12359 -0.36409 0.18186 -0.18186 0.34197 35 2PZ -0.12359 -0.18186 -0.18186 -0.36409 0.29180 36 3S -0.43663 -0.07686 -0.07686 0.07686 0.00000 37 3PX 0.09889 0.08716 -0.30509 -0.08716 -0.03039 38 3PY 0.19297 -0.30509 0.08716 -0.08716 0.20711 39 3PZ -0.19297 -0.08716 -0.08716 -0.30509 0.17673 40 4XX 0.08756 -0.02735 -0.02271 0.02735 0.00134 41 4YY 0.06151 -0.02271 -0.02735 0.02735 -0.00911 42 4ZZ 0.06151 -0.02735 -0.02735 0.02271 0.00777 43 4XY 0.17565 0.22668 0.22668 0.49004 -0.38340 44 4XZ -0.17565 0.49004 -0.22668 0.22668 -0.44932 45 4YZ -0.15020 -0.22668 0.49004 0.22668 0.06592 46 6 H 1S 0.14520 0.40296 -0.19131 0.19131 -0.34659 47 2S 0.24861 0.26372 -0.15229 0.15229 -0.26677 48 3PX 0.22764 0.33205 -0.16367 0.17693 -0.30879 49 3PY -0.19981 -0.30657 0.17826 -0.17826 0.30452 50 3PZ -0.19704 -0.33205 0.17693 -0.16367 0.31129 51 7 H 1S 0.14520 -0.19131 -0.19131 -0.40296 0.29574 52 2S 0.24861 -0.15229 -0.15229 -0.26372 0.22763 53 3PX 0.22764 -0.17693 -0.16367 -0.33205 0.26253 54 3PY 0.19704 -0.16367 -0.17693 -0.33205 0.26658 55 3PZ 0.19981 -0.17826 -0.17826 -0.30657 0.25985 56 8 H 1S 0.18326 -0.19131 0.40296 0.19131 0.05085 57 2S 0.26217 -0.15229 0.26372 0.15229 0.03914 58 3PX -0.25565 0.17826 -0.30657 -0.17826 -0.04468 59 3PY 0.22139 -0.16367 0.33205 0.17693 0.04876 60 3PZ -0.22139 0.17693 -0.33205 -0.16367 -0.04221 61 9 C 1S 0.06498 0.00322 -0.00322 -0.00322 0.00000 62 2S -0.50563 -0.11189 0.11189 0.11189 0.00000 63 2PX 0.09786 -0.18186 -0.36409 0.18186 -0.05017 64 2PY -0.12359 -0.36409 -0.18186 -0.18186 -0.34197 65 2PZ 0.12359 -0.18186 0.18186 -0.36409 -0.29180 66 3S -0.43663 0.07686 -0.07686 -0.07686 0.00000 67 3PX 0.09889 -0.08716 -0.30509 0.08716 -0.03039 68 3PY -0.19297 -0.30509 -0.08716 -0.08716 -0.20711 69 3PZ 0.19297 -0.08716 0.08716 -0.30509 -0.17673 70 4XX 0.08756 0.02735 -0.02271 -0.02735 0.00134 71 4YY 0.06151 0.02271 -0.02735 -0.02735 -0.00911 72 4ZZ 0.06151 0.02735 -0.02735 -0.02271 0.00777 73 4XY -0.17565 0.22668 -0.22668 0.49004 0.38340 74 4XZ 0.17565 0.49004 0.22668 0.22668 0.44932 75 4YZ -0.15020 0.22668 0.49004 -0.22668 0.06592 76 10 H 1S 0.18326 0.19131 0.40296 -0.19131 0.05085 77 2S 0.26217 0.15229 0.26372 -0.15229 0.03914 78 3PX -0.25565 -0.17826 -0.30657 0.17826 -0.04468 79 3PY -0.22139 -0.16367 -0.33205 0.17693 -0.04876 80 3PZ 0.22139 0.17693 0.33205 -0.16367 0.04221 81 11 H 1S 0.14520 -0.40296 -0.19131 -0.19131 -0.34659 82 2S 0.24861 -0.26372 -0.15229 -0.15229 -0.26677 83 3PX 0.22764 -0.33205 -0.16367 -0.17693 -0.30879 84 3PY 0.19981 -0.30657 -0.17826 -0.17826 -0.30452 85 3PZ 0.19704 -0.33205 -0.17693 -0.16367 -0.31129 86 12 H 1S 0.14520 0.19131 -0.19131 0.40296 0.29574 87 2S 0.24861 0.15229 -0.15229 0.26372 0.22763 88 3PX 0.22764 0.17693 -0.16367 0.33205 0.26253 89 3PY -0.19704 -0.16367 0.17693 -0.33205 -0.26658 90 3PZ -0.19981 -0.17826 0.17826 -0.30657 -0.25985 91 13 C 1S -0.06498 -0.00322 0.00322 -0.00322 0.00000 92 2S 0.50563 0.11189 -0.11189 0.11189 0.00000 93 2PX 0.09786 -0.18186 -0.36409 -0.18186 0.05017 94 2PY -0.12359 -0.36409 -0.18186 0.18186 0.34197 95 2PZ -0.12359 0.18186 -0.18186 -0.36409 -0.29180 96 3S 0.43663 -0.07686 0.07686 -0.07686 0.00000 97 3PX 0.09889 -0.08716 -0.30509 -0.08716 0.03039 98 3PY -0.19297 -0.30509 -0.08716 0.08716 0.20711 99 3PZ -0.19297 0.08716 -0.08716 -0.30509 -0.17673 100 4XX -0.08756 -0.02735 0.02271 -0.02735 0.00134 101 4YY -0.06151 -0.02271 0.02735 -0.02735 -0.00911 102 4ZZ -0.06151 -0.02735 0.02735 -0.02271 0.00777 103 4XY 0.17565 -0.22668 0.22668 0.49004 0.38340 104 4XZ 0.17565 0.49004 0.22668 -0.22668 -0.44932 105 4YZ -0.15020 0.22668 0.49004 0.22668 -0.06592 106 14 H 1S -0.14520 -0.19131 0.19131 0.40296 0.29574 107 2S -0.24861 -0.15229 0.15229 0.26372 0.22763 108 3PX 0.22764 0.17693 -0.16367 -0.33205 -0.26253 109 3PY -0.19704 -0.16367 0.17693 0.33205 0.26658 110 3PZ 0.19981 0.17826 -0.17826 -0.30657 -0.25985 111 15 H 1S -0.18326 -0.19131 -0.40296 -0.19131 0.05085 112 2S -0.26217 -0.15229 -0.26372 -0.15229 0.03914 113 3PX -0.25565 -0.17826 -0.30657 -0.17826 0.04468 114 3PY -0.22139 -0.16367 -0.33205 -0.17693 0.04876 115 3PZ -0.22139 -0.17693 -0.33205 -0.16367 0.04221 116 16 H 1S -0.14520 0.40296 0.19131 -0.19131 -0.34659 117 2S -0.24861 0.26372 0.15229 -0.15229 -0.26677 118 3PX 0.22764 -0.33205 -0.16367 0.17693 0.30879 119 3PY 0.19981 -0.30657 -0.17826 0.17826 0.30452 120 3PZ -0.19704 0.33205 0.17693 -0.16367 -0.31129 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.02688 0.00000 0.00498 0.00000 0.00000 124 2PY 0.00000 0.00498 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00498 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.12495 0.00000 -0.01282 0.00000 0.00000 128 3PY 0.00000 -0.01282 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.01282 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.40663 0.00000 -0.01622 0.00000 0.00000 132 4PY 0.00000 -0.01622 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.01622 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00041 135 5YY 0.00000 0.00000 0.00000 0.00000 -0.00278 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00238 137 5XY 0.00000 0.00000 0.00000 -0.08227 0.00000 138 5XZ 0.00000 -0.08227 0.00000 0.00000 0.00000 139 5YZ 0.17197 0.00000 -0.08227 0.00000 0.00000 131 132 133 134 135 (E)--V (T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24325 3.25158 3.25158 3.25158 3.34979 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04353 3 2PX -0.36591 0.30075 0.30075 0.00000 -0.03757 4 2PY 0.13951 -0.30075 0.00000 0.30075 -0.03757 5 2PZ 0.22640 0.00000 -0.30075 -0.30075 -0.03757 6 3S 0.00000 0.00000 0.00000 0.00000 0.18740 7 3PX -0.22161 0.33897 0.33897 0.00000 -0.12787 8 3PY 0.08449 -0.33897 0.00000 0.33897 -0.12787 9 3PZ 0.13712 0.00000 -0.33897 -0.33897 -0.12787 10 4XX -0.00975 0.01168 0.01168 0.00000 -0.07280 11 4YY 0.00372 -0.01168 0.00000 0.01168 -0.07280 12 4ZZ 0.00603 0.00000 -0.01168 -0.01168 -0.07280 13 4XY -0.29747 0.00000 0.41112 0.41112 0.13842 14 4XZ -0.18330 0.41112 0.00000 -0.41112 0.13842 15 4YZ 0.48077 -0.41112 -0.41112 0.00000 0.13842 16 2 H 1S 0.14139 -0.35349 0.00000 0.35349 0.06619 17 2S 0.10883 -0.32956 0.00000 0.32956 0.04755 18 3PX -0.12954 0.27872 -0.03371 -0.31084 -0.03049 19 3PY 0.12423 -0.28078 0.00000 0.28078 0.06690 20 3PZ -0.12342 0.31084 0.03371 -0.27872 -0.03049 21 3 H 1S 0.22946 0.00000 -0.35349 -0.35349 0.06619 22 2S 0.17661 0.00000 -0.32956 -0.32956 0.04755 23 3PX -0.20787 -0.03371 0.27872 0.31084 -0.03049 24 3PY -0.20265 0.03371 0.31084 0.27872 -0.03049 25 3PZ 0.20161 0.00000 -0.28078 -0.28078 0.06690 26 4 H 1S -0.37085 0.35349 0.35349 0.00000 0.06619 27 2S -0.28544 0.32956 0.32956 0.00000 0.04755 28 3PX -0.32584 0.28078 0.28078 0.00000 0.06690 29 3PY 0.33129 -0.27872 -0.31084 -0.03371 -0.03049 30 3PZ 0.33219 -0.31084 -0.27872 0.03371 -0.03049 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 32 2S 0.00000 0.00000 0.00000 0.00000 -0.04353 33 2PX 0.36591 -0.30075 0.30075 0.00000 0.03757 34 2PY -0.13951 0.30075 0.00000 0.30075 0.03757 35 2PZ 0.22640 0.00000 0.30075 0.30075 -0.03757 36 3S 0.00000 0.00000 0.00000 0.00000 0.18740 37 3PX 0.22161 -0.33897 0.33897 0.00000 0.12787 38 3PY -0.08449 0.33897 0.00000 0.33897 0.12787 39 3PZ 0.13712 0.00000 0.33897 0.33897 -0.12787 40 4XX -0.00975 0.01168 -0.01168 0.00000 -0.07280 41 4YY 0.00372 -0.01168 0.00000 -0.01168 -0.07280 42 4ZZ 0.00603 0.00000 0.01168 0.01168 -0.07280 43 4XY -0.29747 0.00000 -0.41112 -0.41112 0.13842 44 4XZ 0.18330 -0.41112 0.00000 -0.41112 -0.13842 45 4YZ -0.48077 0.41112 -0.41112 0.00000 -0.13842 46 6 H 1S 0.14139 -0.35349 0.00000 -0.35349 0.06619 47 2S 0.10883 -0.32956 0.00000 -0.32956 0.04755 48 3PX 0.12954 -0.27872 -0.03371 -0.31084 0.03049 49 3PY -0.12423 0.28078 0.00000 0.28078 -0.06690 50 3PZ -0.12342 0.31084 -0.03371 0.27872 -0.03049 51 7 H 1S 0.22946 0.00000 0.35349 0.35349 0.06619 52 2S 0.17661 0.00000 0.32956 0.32956 0.04755 53 3PX 0.20787 0.03371 0.27872 0.31084 0.03049 54 3PY 0.20265 -0.03371 0.31084 0.27872 0.03049 55 3PZ 0.20161 0.00000 0.28078 0.28078 0.06690 56 8 H 1S -0.37085 0.35349 -0.35349 0.00000 0.06619 57 2S -0.28544 0.32956 -0.32956 0.00000 0.04755 58 3PX 0.32584 -0.28078 0.28078 0.00000 -0.06690 59 3PY -0.33129 0.27872 -0.31084 -0.03371 0.03049 60 3PZ 0.33219 -0.31084 0.27872 -0.03371 -0.03049 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 62 2S 0.00000 0.00000 0.00000 0.00000 -0.04353 63 2PX 0.36591 0.30075 -0.30075 0.00000 0.03757 64 2PY 0.13951 0.30075 0.00000 -0.30075 -0.03757 65 2PZ -0.22640 0.00000 0.30075 -0.30075 0.03757 66 3S 0.00000 0.00000 0.00000 0.00000 0.18740 67 3PX 0.22161 0.33897 -0.33897 0.00000 0.12787 68 3PY 0.08449 0.33897 0.00000 -0.33897 -0.12787 69 3PZ -0.13712 0.00000 0.33897 -0.33897 0.12787 70 4XX -0.00975 -0.01168 0.01168 0.00000 -0.07280 71 4YY 0.00372 0.01168 0.00000 -0.01168 -0.07280 72 4ZZ 0.00603 0.00000 -0.01168 0.01168 -0.07280 73 4XY 0.29747 0.00000 -0.41112 0.41112 -0.13842 74 4XZ -0.18330 -0.41112 0.00000 0.41112 0.13842 75 4YZ -0.48077 -0.41112 0.41112 0.00000 -0.13842 76 10 H 1S -0.37085 -0.35349 0.35349 0.00000 0.06619 77 2S -0.28544 -0.32956 0.32956 0.00000 0.04755 78 3PX 0.32584 0.28078 -0.28078 0.00000 -0.06690 79 3PY 0.33129 0.27872 -0.31084 0.03371 -0.03049 80 3PZ -0.33219 -0.31084 0.27872 0.03371 0.03049 81 11 H 1S 0.14139 0.35349 0.00000 -0.35349 0.06619 82 2S 0.10883 0.32956 0.00000 -0.32956 0.04755 83 3PX 0.12954 0.27872 0.03371 -0.31084 0.03049 84 3PY 0.12423 0.28078 0.00000 -0.28078 0.06690 85 3PZ 0.12342 0.31084 -0.03371 -0.27872 0.03049 86 12 H 1S 0.22946 0.00000 -0.35349 0.35349 0.06619 87 2S 0.17661 0.00000 -0.32956 0.32956 0.04755 88 3PX 0.20787 -0.03371 -0.27872 0.31084 0.03049 89 3PY -0.20265 -0.03371 0.31084 -0.27872 -0.03049 90 3PZ -0.20161 0.00000 0.28078 -0.28078 -0.06690 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04353 93 2PX -0.36591 -0.30075 -0.30075 0.00000 -0.03757 94 2PY -0.13951 -0.30075 0.00000 -0.30075 0.03757 95 2PZ -0.22640 0.00000 -0.30075 0.30075 0.03757 96 3S 0.00000 0.00000 0.00000 0.00000 0.18740 97 3PX -0.22161 -0.33897 -0.33897 0.00000 -0.12787 98 3PY -0.08449 -0.33897 0.00000 -0.33897 0.12787 99 3PZ -0.13712 0.00000 -0.33897 0.33897 0.12787 100 4XX -0.00975 -0.01168 -0.01168 0.00000 -0.07280 101 4YY 0.00372 0.01168 0.00000 0.01168 -0.07280 102 4ZZ 0.00603 0.00000 0.01168 -0.01168 -0.07280 103 4XY 0.29747 0.00000 0.41112 -0.41112 -0.13842 104 4XZ 0.18330 0.41112 0.00000 0.41112 -0.13842 105 4YZ 0.48077 0.41112 0.41112 0.00000 0.13842 106 14 H 1S 0.22946 0.00000 0.35349 -0.35349 0.06619 107 2S 0.17661 0.00000 0.32956 -0.32956 0.04755 108 3PX -0.20787 0.03371 -0.27872 0.31084 -0.03049 109 3PY 0.20265 0.03371 0.31084 -0.27872 0.03049 110 3PZ -0.20161 0.00000 -0.28078 0.28078 -0.06690 111 15 H 1S -0.37085 -0.35349 -0.35349 0.00000 0.06619 112 2S -0.28544 -0.32956 -0.32956 0.00000 0.04755 113 3PX -0.32584 -0.28078 -0.28078 0.00000 0.06690 114 3PY -0.33129 -0.27872 -0.31084 0.03371 0.03049 115 3PZ -0.33219 -0.31084 -0.27872 -0.03371 0.03049 116 16 H 1S 0.14139 0.35349 0.00000 0.35349 0.06619 117 2S 0.10883 0.32956 0.00000 0.32956 0.04755 118 3PX -0.12954 -0.27872 0.03371 -0.31084 -0.03049 119 3PY -0.12423 -0.28078 0.00000 -0.28078 -0.06690 120 3PZ 0.12342 0.31084 0.03371 0.27872 0.03049 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.16242 122 2S 0.00000 0.00000 0.00000 0.00000 -0.63317 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 7.05326 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 -1.27195 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.00298 0.00000 0.00000 0.00000 -2.98878 135 5YY 0.00114 0.00000 0.00000 0.00000 -2.98878 136 5ZZ 0.00184 0.00000 0.00000 0.00000 -2.98878 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 4.26245 4.27335 4.27335 4.27335 1 1 C 1S 0.25158 -0.24757 -0.24757 -0.24757 2 2S -1.25021 1.33654 1.33654 1.33654 3 2PX 0.04673 -0.03760 -0.03760 -0.03661 4 2PY 0.04673 -0.03760 -0.03661 -0.03760 5 2PZ 0.04673 -0.03661 -0.03760 -0.03760 6 3S -1.65818 1.23062 1.23062 1.23062 7 3PX 0.31607 -0.08433 -0.08433 -0.16334 8 3PY 0.31607 -0.08433 -0.16334 -0.08433 9 3PZ 0.31607 -0.16334 -0.08433 -0.08433 10 4XX 1.00819 -1.01256 -1.01256 -1.03223 11 4YY 1.00819 -1.01256 -1.03223 -1.01256 12 4ZZ 1.00819 -1.03223 -1.01256 -1.01256 13 4XY -0.08780 0.07990 0.06279 0.06279 14 4XZ -0.08780 0.06279 0.07990 0.06279 15 4YZ -0.08780 0.06279 0.06279 0.07990 16 2 H 1S -0.11550 0.12967 0.12234 0.12967 17 2S 0.01806 -0.07687 -0.26016 -0.07687 18 3PX 0.11686 -0.11946 -0.07191 -0.09683 19 3PY -0.10930 0.11496 0.12108 0.11496 20 3PZ 0.11686 -0.09683 -0.07191 -0.11946 21 3 H 1S -0.11550 0.12234 0.12967 0.12967 22 2S 0.01806 -0.26016 -0.07687 -0.07687 23 3PX 0.11686 -0.07191 -0.11946 -0.09683 24 3PY 0.11686 -0.07191 -0.09683 -0.11946 25 3PZ -0.10930 0.12108 0.11496 0.11496 26 4 H 1S -0.11550 0.12967 0.12967 0.12234 27 2S 0.01806 -0.07687 -0.07687 -0.26016 28 3PX -0.10930 0.11496 0.11496 0.12108 29 3PY 0.11686 -0.11946 -0.09683 -0.07191 30 3PZ 0.11686 -0.09683 -0.11946 -0.07191 31 5 C 1S 0.25158 -0.24757 0.24757 0.24757 32 2S -1.25021 1.33654 -1.33654 -1.33654 33 2PX -0.04673 0.03760 -0.03760 -0.03661 34 2PY -0.04673 0.03760 -0.03661 -0.03760 35 2PZ 0.04673 -0.03661 0.03760 0.03760 36 3S -1.65818 1.23062 -1.23062 -1.23062 37 3PX -0.31607 0.08433 -0.08433 -0.16334 38 3PY -0.31607 0.08433 -0.16334 -0.08433 39 3PZ 0.31607 -0.16334 0.08433 0.08433 40 4XX 1.00819 -1.01256 1.01256 1.03223 41 4YY 1.00819 -1.01256 1.03223 1.01256 42 4ZZ 1.00819 -1.03223 1.01256 1.01256 43 4XY -0.08780 0.07990 -0.06279 -0.06279 44 4XZ 0.08780 -0.06279 0.07990 0.06279 45 4YZ 0.08780 -0.06279 0.06279 0.07990 46 6 H 1S -0.11550 0.12967 -0.12234 -0.12967 47 2S 0.01806 -0.07687 0.26016 0.07687 48 3PX -0.11686 0.11946 -0.07191 -0.09683 49 3PY 0.10930 -0.11496 0.12108 0.11496 50 3PZ 0.11686 -0.09683 0.07191 0.11946 51 7 H 1S -0.11550 0.12234 -0.12967 -0.12967 52 2S 0.01806 -0.26016 0.07687 0.07687 53 3PX -0.11686 0.07191 -0.11946 -0.09683 54 3PY -0.11686 0.07191 -0.09683 -0.11946 55 3PZ -0.10930 0.12108 -0.11496 -0.11496 56 8 H 1S -0.11550 0.12967 -0.12967 -0.12234 57 2S 0.01806 -0.07687 0.07687 0.26016 58 3PX 0.10930 -0.11496 0.11496 0.12108 59 3PY -0.11686 0.11946 -0.09683 -0.07191 60 3PZ 0.11686 -0.09683 0.11946 0.07191 61 9 C 1S 0.25158 0.24757 -0.24757 0.24757 62 2S -1.25021 -1.33654 1.33654 -1.33654 63 2PX -0.04673 -0.03760 0.03760 -0.03661 64 2PY 0.04673 0.03760 -0.03661 0.03760 65 2PZ -0.04673 -0.03661 0.03760 -0.03760 66 3S -1.65818 -1.23062 1.23062 -1.23062 67 3PX -0.31607 -0.08433 0.08433 -0.16334 68 3PY 0.31607 0.08433 -0.16334 0.08433 69 3PZ -0.31607 -0.16334 0.08433 -0.08433 70 4XX 1.00819 1.01256 -1.01256 1.03223 71 4YY 1.00819 1.01256 -1.03223 1.01256 72 4ZZ 1.00819 1.03223 -1.01256 1.01256 73 4XY 0.08780 0.07990 -0.06279 0.06279 74 4XZ -0.08780 -0.06279 0.07990 -0.06279 75 4YZ 0.08780 0.06279 -0.06279 0.07990 76 10 H 1S -0.11550 -0.12967 0.12967 -0.12234 77 2S 0.01806 0.07687 -0.07687 0.26016 78 3PX 0.10930 0.11496 -0.11496 0.12108 79 3PY 0.11686 0.11946 -0.09683 0.07191 80 3PZ -0.11686 -0.09683 0.11946 -0.07191 81 11 H 1S -0.11550 -0.12967 0.12234 -0.12967 82 2S 0.01806 0.07687 -0.26016 0.07687 83 3PX -0.11686 -0.11946 0.07191 -0.09683 84 3PY -0.10930 -0.11496 0.12108 -0.11496 85 3PZ -0.11686 -0.09683 0.07191 -0.11946 86 12 H 1S -0.11550 -0.12234 0.12967 -0.12967 87 2S 0.01806 0.26016 -0.07687 0.07687 88 3PX -0.11686 -0.07191 0.11946 -0.09683 89 3PY 0.11686 0.07191 -0.09683 0.11946 90 3PZ 0.10930 0.12108 -0.11496 0.11496 91 13 C 1S 0.25158 0.24757 0.24757 -0.24757 92 2S -1.25021 -1.33654 -1.33654 1.33654 93 2PX 0.04673 0.03760 0.03760 -0.03661 94 2PY -0.04673 -0.03760 -0.03661 0.03760 95 2PZ -0.04673 -0.03661 -0.03760 0.03760 96 3S -1.65818 -1.23062 -1.23062 1.23062 97 3PX 0.31607 0.08433 0.08433 -0.16334 98 3PY -0.31607 -0.08433 -0.16334 0.08433 99 3PZ -0.31607 -0.16334 -0.08433 0.08433 100 4XX 1.00819 1.01256 1.01256 -1.03223 101 4YY 1.00819 1.01256 1.03223 -1.01256 102 4ZZ 1.00819 1.03223 1.01256 -1.01256 103 4XY 0.08780 0.07990 0.06279 -0.06279 104 4XZ 0.08780 0.06279 0.07990 -0.06279 105 4YZ -0.08780 -0.06279 -0.06279 0.07990 106 14 H 1S -0.11550 -0.12234 -0.12967 0.12967 107 2S 0.01806 0.26016 0.07687 -0.07687 108 3PX 0.11686 0.07191 0.11946 -0.09683 109 3PY -0.11686 -0.07191 -0.09683 0.11946 110 3PZ 0.10930 0.12108 0.11496 -0.11496 111 15 H 1S -0.11550 -0.12967 -0.12967 0.12234 112 2S 0.01806 0.07687 0.07687 -0.26016 113 3PX -0.10930 -0.11496 -0.11496 0.12108 114 3PY -0.11686 -0.11946 -0.09683 0.07191 115 3PZ -0.11686 -0.09683 -0.11946 0.07191 116 16 H 1S -0.11550 -0.12967 -0.12234 0.12967 117 2S 0.01806 0.07687 0.26016 -0.07687 118 3PX 0.11686 0.11946 0.07191 -0.09683 119 3PY 0.10930 0.11496 0.12108 -0.11496 120 3PZ -0.11686 -0.09683 -0.07191 0.11946 121 17 P 1S 0.01511 0.00000 0.00000 0.00000 122 2S -0.15070 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.01422 124 2PY 0.00000 0.00000 -0.01422 0.00000 125 2PZ 0.00000 -0.01422 0.00000 0.00000 126 3S 0.62348 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.10021 128 3PY 0.00000 0.00000 -0.10021 0.00000 129 3PZ 0.00000 -0.10021 0.00000 0.00000 130 4S 3.34415 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.54340 132 4PY 0.00000 0.00000 -0.54340 0.00000 133 4PZ 0.00000 -0.54340 0.00000 0.00000 134 5XX -0.41838 0.00000 0.00000 0.00000 135 5YY -0.41838 0.00000 0.00000 0.00000 136 5ZZ -0.41838 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00094 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00094 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00094 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.05465 0.30132 3 2PX -0.00424 0.00788 0.39848 4 2PY -0.00424 0.00788 -0.01576 0.39848 5 2PZ -0.00424 0.00788 -0.01576 -0.01576 0.39848 6 3S -0.18914 0.29760 -0.01082 -0.01082 -0.01082 7 3PX 0.00697 -0.00829 0.18840 -0.01039 -0.01039 8 3PY 0.00697 -0.00829 -0.01039 0.18840 -0.01039 9 3PZ 0.00697 -0.00829 -0.01039 -0.01039 0.18840 10 4XX -0.01492 -0.00666 -0.00488 0.00103 0.00103 11 4YY -0.01492 -0.00666 0.00103 -0.00488 0.00103 12 4ZZ -0.01492 -0.00666 0.00103 0.00103 -0.00488 13 4XY -0.00043 0.00017 0.00024 0.00024 -0.01793 14 4XZ -0.00043 0.00017 0.00024 -0.01793 0.00024 15 4YZ -0.00043 0.00017 -0.01793 0.00024 0.00024 16 2 H 1S -0.05684 0.10898 0.15168 -0.15428 0.15168 17 2S -0.01377 0.03383 0.11352 -0.10372 0.11352 18 3PX 0.00343 -0.00613 0.00191 0.00532 -0.00534 19 3PY -0.00333 0.00575 0.00458 0.00377 0.00458 20 3PZ 0.00343 -0.00613 -0.00534 0.00532 0.00191 21 3 H 1S -0.05684 0.10898 0.15168 0.15168 -0.15428 22 2S -0.01377 0.03383 0.11352 0.11352 -0.10372 23 3PX 0.00343 -0.00613 0.00191 -0.00534 0.00532 24 3PY 0.00343 -0.00613 -0.00534 0.00191 0.00532 25 3PZ -0.00333 0.00575 0.00458 0.00458 0.00377 26 4 H 1S -0.05684 0.10898 -0.15428 0.15168 0.15168 27 2S -0.01377 0.03383 -0.10372 0.11352 0.11352 28 3PX -0.00333 0.00575 0.00377 0.00458 0.00458 29 3PY 0.00343 -0.00613 0.00532 0.00191 -0.00534 30 3PZ 0.00343 -0.00613 0.00532 -0.00534 0.00191 31 5 C 1S -0.00213 0.00488 -0.00920 -0.00920 0.00107 32 2S 0.00488 -0.00949 0.01745 0.01745 0.00149 33 2PX 0.00920 -0.01745 0.02824 0.03832 0.00798 34 2PY 0.00920 -0.01745 0.03832 0.02824 0.00798 35 2PZ 0.00107 0.00149 -0.00798 -0.00798 -0.00246 36 3S 0.00375 -0.01095 0.04898 0.04898 -0.03183 37 3PX 0.00311 -0.00738 0.01007 0.03859 -0.00203 38 3PY 0.00311 -0.00738 0.03859 0.01007 -0.00203 39 3PZ 0.00256 -0.00115 -0.01401 -0.01401 0.00893 40 4XX -0.00031 0.00052 -0.00143 -0.00168 -0.00010 41 4YY -0.00031 0.00052 -0.00168 -0.00143 -0.00010 42 4ZZ -0.00005 0.00014 0.00101 0.00101 0.00149 43 4XY -0.00068 0.00091 -0.00251 -0.00251 -0.00121 44 4XZ -0.00048 0.00104 -0.00213 -0.00206 -0.00019 45 4YZ -0.00048 0.00104 -0.00206 -0.00213 -0.00019 46 6 H 1S 0.00239 -0.00332 0.00885 0.00382 0.00120 47 2S -0.00116 0.00104 0.00327 0.01073 0.00153 48 3PX 0.00004 -0.00024 0.00049 0.00082 0.00029 49 3PY 0.00003 -0.00011 -0.00003 0.00040 0.00051 50 3PZ -0.00004 0.00019 -0.00028 -0.00033 0.00004 51 7 H 1S -0.00688 0.01145 -0.02302 -0.02302 -0.00746 52 2S -0.00593 0.01103 -0.03102 -0.03102 -0.01121 53 3PX 0.00016 -0.00026 0.00063 0.00048 0.00021 54 3PY 0.00016 -0.00026 0.00048 0.00063 0.00021 55 3PZ -0.00023 0.00039 -0.00090 -0.00090 -0.00067 56 8 H 1S 0.00239 -0.00332 0.00382 0.00885 0.00120 57 2S -0.00116 0.00104 0.01073 0.00327 0.00153 58 3PX 0.00003 -0.00011 0.00040 -0.00003 0.00051 59 3PY 0.00004 -0.00024 0.00082 0.00049 0.00029 60 3PZ -0.00004 0.00019 -0.00033 -0.00028 0.00004 61 9 C 1S -0.00213 0.00488 -0.00920 0.00107 -0.00920 62 2S 0.00488 -0.00949 0.01745 0.00149 0.01745 63 2PX 0.00920 -0.01745 0.02824 0.00798 0.03832 64 2PY 0.00107 0.00149 -0.00798 -0.00246 -0.00798 65 2PZ 0.00920 -0.01745 0.03832 0.00798 0.02824 66 3S 0.00375 -0.01095 0.04898 -0.03183 0.04898 67 3PX 0.00311 -0.00738 0.01007 -0.00203 0.03859 68 3PY 0.00256 -0.00115 -0.01401 0.00893 -0.01401 69 3PZ 0.00311 -0.00738 0.03859 -0.00203 0.01007 70 4XX -0.00031 0.00052 -0.00143 -0.00010 -0.00168 71 4YY -0.00005 0.00014 0.00101 0.00149 0.00101 72 4ZZ -0.00031 0.00052 -0.00168 -0.00010 -0.00143 73 4XY -0.00048 0.00104 -0.00213 -0.00019 -0.00206 74 4XZ -0.00068 0.00091 -0.00251 -0.00121 -0.00251 75 4YZ -0.00048 0.00104 -0.00206 -0.00019 -0.00213 76 10 H 1S 0.00239 -0.00332 0.00382 0.00120 0.00885 77 2S -0.00116 0.00104 0.01073 0.00153 0.00327 78 3PX 0.00003 -0.00011 0.00040 0.00051 -0.00003 79 3PY -0.00004 0.00019 -0.00033 0.00004 -0.00028 80 3PZ 0.00004 -0.00024 0.00082 0.00029 0.00049 81 11 H 1S -0.00688 0.01145 -0.02302 -0.00746 -0.02302 82 2S -0.00593 0.01103 -0.03102 -0.01121 -0.03102 83 3PX 0.00016 -0.00026 0.00063 0.00021 0.00048 84 3PY -0.00023 0.00039 -0.00090 -0.00067 -0.00090 85 3PZ 0.00016 -0.00026 0.00048 0.00021 0.00063 86 12 H 1S 0.00239 -0.00332 0.00885 0.00120 0.00382 87 2S -0.00116 0.00104 0.00327 0.00153 0.01073 88 3PX 0.00004 -0.00024 0.00049 0.00029 0.00082 89 3PY -0.00004 0.00019 -0.00028 0.00004 -0.00033 90 3PZ 0.00003 -0.00011 -0.00003 0.00051 0.00040 91 13 C 1S -0.00213 0.00488 0.00107 -0.00920 -0.00920 92 2S 0.00488 -0.00949 0.00149 0.01745 0.01745 93 2PX 0.00107 0.00149 -0.00246 -0.00798 -0.00798 94 2PY 0.00920 -0.01745 0.00798 0.02824 0.03832 95 2PZ 0.00920 -0.01745 0.00798 0.03832 0.02824 96 3S 0.00375 -0.01095 -0.03183 0.04898 0.04898 97 3PX 0.00256 -0.00115 0.00893 -0.01401 -0.01401 98 3PY 0.00311 -0.00738 -0.00203 0.01007 0.03859 99 3PZ 0.00311 -0.00738 -0.00203 0.03859 0.01007 100 4XX -0.00005 0.00014 0.00149 0.00101 0.00101 101 4YY -0.00031 0.00052 -0.00010 -0.00143 -0.00168 102 4ZZ -0.00031 0.00052 -0.00010 -0.00168 -0.00143 103 4XY -0.00048 0.00104 -0.00019 -0.00213 -0.00206 104 4XZ -0.00048 0.00104 -0.00019 -0.00206 -0.00213 105 4YZ -0.00068 0.00091 -0.00121 -0.00251 -0.00251 106 14 H 1S 0.00239 -0.00332 0.00120 0.00885 0.00382 107 2S -0.00116 0.00104 0.00153 0.00327 0.01073 108 3PX -0.00004 0.00019 0.00004 -0.00028 -0.00033 109 3PY 0.00004 -0.00024 0.00029 0.00049 0.00082 110 3PZ 0.00003 -0.00011 0.00051 -0.00003 0.00040 111 15 H 1S -0.00688 0.01145 -0.00746 -0.02302 -0.02302 112 2S -0.00593 0.01103 -0.01121 -0.03102 -0.03102 113 3PX -0.00023 0.00039 -0.00067 -0.00090 -0.00090 114 3PY 0.00016 -0.00026 0.00021 0.00063 0.00048 115 3PZ 0.00016 -0.00026 0.00021 0.00048 0.00063 116 16 H 1S 0.00239 -0.00332 0.00120 0.00382 0.00885 117 2S -0.00116 0.00104 0.00153 0.01073 0.00327 118 3PX -0.00004 0.00019 0.00004 -0.00033 -0.00028 119 3PY 0.00003 -0.00011 0.00051 0.00040 -0.00003 120 3PZ 0.00004 -0.00024 0.00029 0.00082 0.00049 121 17 P 1S -0.00233 0.00377 -0.01137 -0.01137 -0.01137 122 2S 0.01052 -0.01727 0.05049 0.05049 0.05049 123 2PX 0.01476 -0.02772 0.04050 0.05163 0.05163 124 2PY 0.01476 -0.02772 0.05163 0.04050 0.05163 125 2PZ 0.01476 -0.02772 0.05163 0.05163 0.04050 126 3S -0.01631 0.02114 -0.11121 -0.11121 -0.11121 127 3PX -0.03311 0.06583 -0.11015 -0.13035 -0.13035 128 3PY -0.03311 0.06583 -0.13035 -0.11015 -0.13035 129 3PZ -0.03311 0.06583 -0.13035 -0.13035 -0.11015 130 4S 0.03149 -0.03141 -0.03785 -0.03785 -0.03785 131 4PX 0.00688 -0.00707 0.02341 -0.04040 -0.04040 132 4PY 0.00688 -0.00707 -0.04040 0.02341 -0.04040 133 4PZ 0.00688 -0.00707 -0.04040 -0.04040 0.02341 134 5XX -0.00077 0.00111 0.02047 -0.00833 -0.00833 135 5YY -0.00077 0.00111 -0.00833 0.02047 -0.00833 136 5ZZ -0.00077 0.00111 -0.00833 -0.00833 0.02047 137 5XY -0.00896 0.01710 -0.00991 -0.00991 -0.03530 138 5XZ -0.00896 0.01710 -0.00991 -0.03530 -0.00991 139 5YZ -0.00896 0.01710 -0.03530 -0.00991 -0.00991 6 7 8 9 10 6 3S 0.32710 7 3PX -0.02309 0.09283 8 3PY -0.02309 -0.00477 0.09283 9 3PZ -0.02309 -0.00477 -0.00477 0.09283 10 4XX -0.00574 -0.00197 0.00081 0.00081 0.00038 11 4YY -0.00574 0.00081 -0.00197 0.00081 0.00024 12 4ZZ -0.00574 0.00081 0.00081 -0.00197 0.00024 13 4XY 0.00090 0.00031 0.00031 -0.00840 -0.00002 14 4XZ 0.00090 0.00031 -0.00840 0.00031 -0.00002 15 4YZ 0.00090 -0.00840 0.00031 0.00031 0.00018 16 2 H 1S 0.10276 0.06733 -0.07936 0.06733 -0.00381 17 2S 0.02820 0.05179 -0.05145 0.05179 -0.00186 18 3PX -0.00630 0.00115 0.00276 -0.00231 0.00010 19 3PY 0.00533 0.00186 0.00143 0.00186 -0.00014 20 3PZ -0.00630 -0.00231 0.00276 0.00115 0.00020 21 3 H 1S 0.10276 0.06733 0.06733 -0.07936 -0.00381 22 2S 0.02820 0.05179 0.05179 -0.05145 -0.00186 23 3PX -0.00630 0.00115 -0.00231 0.00276 0.00010 24 3PY -0.00630 -0.00231 0.00115 0.00276 0.00020 25 3PZ 0.00533 0.00186 0.00186 0.00143 -0.00014 26 4 H 1S 0.10276 -0.07936 0.06733 0.06733 0.00038 27 2S 0.02820 -0.05145 0.05179 0.05179 0.00087 28 3PX 0.00533 0.00143 0.00186 0.00186 -0.00014 29 3PY -0.00630 0.00276 0.00115 -0.00231 0.00004 30 3PZ -0.00630 0.00276 -0.00231 0.00115 0.00004 31 5 C 1S 0.00375 -0.00311 -0.00311 0.00256 -0.00031 32 2S -0.01095 0.00738 0.00738 -0.00115 0.00052 33 2PX -0.04898 0.01007 0.03859 0.01401 0.00143 34 2PY -0.04898 0.03859 0.01007 0.01401 0.00168 35 2PZ -0.03183 0.00203 0.00203 0.00893 -0.00010 36 3S -0.01951 0.02192 0.02192 -0.01247 0.00033 37 3PX -0.02192 0.00184 0.02684 0.00460 0.00075 38 3PY -0.02192 0.02684 0.00184 0.00460 0.00045 39 3PZ -0.01247 -0.00460 -0.00460 0.00851 0.00005 40 4XX 0.00033 -0.00075 -0.00045 0.00005 -0.00002 41 4YY 0.00033 -0.00045 -0.00075 0.00005 0.00004 42 4ZZ 0.00066 0.00037 0.00037 0.00048 -0.00003 43 4XY 0.00251 -0.00140 -0.00140 -0.00089 0.00002 44 4XZ 0.00265 -0.00195 -0.00100 -0.00060 -0.00006 45 4YZ 0.00265 -0.00100 -0.00195 -0.00060 -0.00009 46 6 H 1S -0.01645 0.01464 -0.00495 0.00349 0.00015 47 2S -0.00901 0.00887 0.00068 0.00284 -0.00013 48 3PX -0.00130 0.00056 0.00051 0.00041 0.00005 49 3PY -0.00034 0.00011 0.00034 0.00034 0.00004 50 3PZ 0.00005 -0.00041 0.00020 0.00012 -0.00002 51 7 H 1S 0.04773 -0.01993 -0.01993 -0.01548 -0.00091 52 2S 0.04008 -0.02184 -0.02184 -0.01336 -0.00072 53 3PX 0.00043 -0.00009 0.00026 -0.00016 0.00000 54 3PY 0.00043 0.00026 -0.00009 -0.00016 0.00000 55 3PZ 0.00069 -0.00056 -0.00056 -0.00044 -0.00003 56 8 H 1S -0.01645 -0.00495 0.01464 0.00349 0.00008 57 2S -0.00901 0.00068 0.00887 0.00284 -0.00012 58 3PX -0.00034 0.00034 0.00011 0.00034 0.00002 59 3PY -0.00130 0.00051 0.00056 0.00041 0.00003 60 3PZ 0.00005 0.00020 -0.00041 0.00012 0.00000 61 9 C 1S 0.00375 -0.00311 0.00256 -0.00311 -0.00031 62 2S -0.01095 0.00738 -0.00115 0.00738 0.00052 63 2PX -0.04898 0.01007 0.01401 0.03859 0.00143 64 2PY -0.03183 0.00203 0.00893 0.00203 -0.00010 65 2PZ -0.04898 0.03859 0.01401 0.01007 0.00168 66 3S -0.01951 0.02192 -0.01247 0.02192 0.00033 67 3PX -0.02192 0.00184 0.00460 0.02684 0.00075 68 3PY -0.01247 -0.00460 0.00851 -0.00460 0.00005 69 3PZ -0.02192 0.02684 0.00460 0.00184 0.00045 70 4XX 0.00033 -0.00075 0.00005 -0.00045 -0.00002 71 4YY 0.00066 0.00037 0.00048 0.00037 -0.00003 72 4ZZ 0.00033 -0.00045 0.00005 -0.00075 0.00004 73 4XY 0.00265 -0.00195 -0.00060 -0.00100 -0.00006 74 4XZ 0.00251 -0.00140 -0.00089 -0.00140 0.00002 75 4YZ 0.00265 -0.00100 -0.00060 -0.00195 -0.00009 76 10 H 1S -0.01645 -0.00495 0.00349 0.01464 0.00008 77 2S -0.00901 0.00068 0.00284 0.00887 -0.00012 78 3PX -0.00034 0.00034 0.00034 0.00011 0.00002 79 3PY 0.00005 0.00020 0.00012 -0.00041 0.00000 80 3PZ -0.00130 0.00051 0.00041 0.00056 0.00003 81 11 H 1S 0.04773 -0.01993 -0.01548 -0.01993 -0.00091 82 2S 0.04008 -0.02184 -0.01336 -0.02184 -0.00072 83 3PX 0.00043 -0.00009 -0.00016 0.00026 0.00000 84 3PY 0.00069 -0.00056 -0.00044 -0.00056 -0.00003 85 3PZ 0.00043 0.00026 -0.00016 -0.00009 0.00000 86 12 H 1S -0.01645 0.01464 0.00349 -0.00495 0.00015 87 2S -0.00901 0.00887 0.00284 0.00068 -0.00013 88 3PX -0.00130 0.00056 0.00041 0.00051 0.00005 89 3PY 0.00005 -0.00041 0.00012 0.00020 -0.00002 90 3PZ -0.00034 0.00011 0.00034 0.00034 0.00004 91 13 C 1S 0.00375 0.00256 -0.00311 -0.00311 -0.00005 92 2S -0.01095 -0.00115 0.00738 0.00738 0.00014 93 2PX -0.03183 0.00893 0.00203 0.00203 0.00149 94 2PY -0.04898 0.01401 0.01007 0.03859 -0.00101 95 2PZ -0.04898 0.01401 0.03859 0.01007 -0.00101 96 3S -0.01951 -0.01247 0.02192 0.02192 0.00066 97 3PX -0.01247 0.00851 -0.00460 -0.00460 0.00048 98 3PY -0.02192 0.00460 0.00184 0.02684 -0.00037 99 3PZ -0.02192 0.00460 0.02684 0.00184 -0.00037 100 4XX 0.00066 0.00048 0.00037 0.00037 -0.00001 101 4YY 0.00033 0.00005 -0.00075 -0.00045 -0.00003 102 4ZZ 0.00033 0.00005 -0.00045 -0.00075 -0.00003 103 4XY 0.00265 -0.00060 -0.00195 -0.00100 0.00002 104 4XZ 0.00265 -0.00060 -0.00100 -0.00195 0.00002 105 4YZ 0.00251 -0.00089 -0.00140 -0.00140 -0.00009 106 14 H 1S -0.01645 0.00349 0.01464 -0.00495 0.00065 107 2S -0.00901 0.00284 0.00887 0.00068 0.00056 108 3PX 0.00005 0.00012 -0.00041 0.00020 0.00001 109 3PY -0.00130 0.00041 0.00056 0.00051 -0.00001 110 3PZ -0.00034 0.00034 0.00011 0.00034 -0.00005 111 15 H 1S 0.04773 -0.01548 -0.01993 -0.01993 0.00017 112 2S 0.04008 -0.01336 -0.02184 -0.02184 0.00009 113 3PX 0.00069 -0.00044 -0.00056 -0.00056 0.00005 114 3PY 0.00043 -0.00016 -0.00009 0.00026 -0.00001 115 3PZ 0.00043 -0.00016 0.00026 -0.00009 -0.00001 116 16 H 1S -0.01645 0.00349 -0.00495 0.01464 0.00065 117 2S -0.00901 0.00284 0.00068 0.00887 0.00056 118 3PX 0.00005 0.00012 0.00020 -0.00041 0.00001 119 3PY -0.00034 0.00034 0.00034 0.00011 -0.00005 120 3PZ -0.00130 0.00041 0.00051 0.00056 -0.00001 121 17 P 1S 0.00357 -0.00292 -0.00292 -0.00292 0.00014 122 2S -0.01014 0.01382 0.01382 0.01382 -0.00096 123 2PX -0.03934 0.02104 0.02417 0.02417 0.00190 124 2PY -0.03934 0.02417 0.02104 0.02417 -0.00105 125 2PZ -0.03934 0.02417 0.02417 0.02104 -0.00105 126 3S -0.00085 -0.03385 -0.03385 -0.03385 0.00188 127 3PX 0.07886 -0.05642 -0.06019 -0.06019 -0.00399 128 3PY 0.07886 -0.06019 -0.05642 -0.06019 0.00119 129 3PZ 0.07886 -0.06019 -0.06019 -0.05642 0.00119 130 4S -0.03847 -0.01020 -0.01020 -0.01020 0.00105 131 4PX -0.01777 0.01111 -0.01353 -0.01353 -0.00085 132 4PY -0.01777 -0.01353 0.01111 -0.01353 0.00107 133 4PZ -0.01777 -0.01353 -0.01353 0.01111 0.00107 134 5XX 0.00139 0.01154 -0.00521 -0.00521 -0.00034 135 5YY 0.00139 -0.00521 0.01154 -0.00521 0.00012 136 5ZZ 0.00139 -0.00521 -0.00521 0.01154 0.00012 137 5XY 0.02500 -0.00696 -0.00696 -0.01764 -0.00023 138 5XZ 0.02500 -0.00696 -0.01764 -0.00696 -0.00023 139 5YZ 0.02500 -0.01764 -0.00696 -0.00696 -0.00048 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00024 0.00038 13 4XY -0.00002 0.00018 0.00087 14 4XZ 0.00018 -0.00002 0.00001 0.00087 15 4YZ -0.00002 -0.00002 0.00001 0.00001 0.00087 16 2 H 1S 0.00038 -0.00381 -0.00670 0.00693 -0.00670 17 2S 0.00087 -0.00186 -0.00522 0.00476 -0.00522 18 3PX 0.00004 0.00020 0.00022 -0.00024 -0.00010 19 3PY -0.00014 -0.00014 -0.00021 -0.00016 -0.00021 20 3PZ 0.00004 0.00010 -0.00010 -0.00024 0.00022 21 3 H 1S -0.00381 0.00038 0.00693 -0.00670 -0.00670 22 2S -0.00186 0.00087 0.00476 -0.00522 -0.00522 23 3PX 0.00020 0.00004 -0.00024 0.00022 -0.00010 24 3PY 0.00010 0.00004 -0.00024 -0.00010 0.00022 25 3PZ -0.00014 -0.00014 -0.00016 -0.00021 -0.00021 26 4 H 1S -0.00381 -0.00381 -0.00670 -0.00670 0.00693 27 2S -0.00186 -0.00186 -0.00522 -0.00522 0.00476 28 3PX -0.00014 -0.00014 -0.00021 -0.00021 -0.00016 29 3PY 0.00010 0.00020 0.00022 -0.00010 -0.00024 30 3PZ 0.00020 0.00010 -0.00010 0.00022 -0.00024 31 5 C 1S -0.00031 -0.00005 -0.00068 0.00048 0.00048 32 2S 0.00052 0.00014 0.00091 -0.00104 -0.00104 33 2PX 0.00168 -0.00101 0.00251 -0.00213 -0.00206 34 2PY 0.00143 -0.00101 0.00251 -0.00206 -0.00213 35 2PZ -0.00010 0.00149 -0.00121 0.00019 0.00019 36 3S 0.00033 0.00066 0.00251 -0.00265 -0.00265 37 3PX 0.00045 -0.00037 0.00140 -0.00195 -0.00100 38 3PY 0.00075 -0.00037 0.00140 -0.00100 -0.00195 39 3PZ 0.00005 0.00048 -0.00089 0.00060 0.00060 40 4XX 0.00004 -0.00003 0.00002 0.00006 0.00009 41 4YY -0.00002 -0.00003 0.00002 0.00009 0.00006 42 4ZZ -0.00003 -0.00001 -0.00009 -0.00002 -0.00002 43 4XY 0.00002 -0.00009 0.00015 0.00013 0.00013 44 4XZ -0.00009 0.00002 -0.00013 0.00013 0.00006 45 4YZ -0.00006 0.00002 -0.00013 0.00006 0.00013 46 6 H 1S 0.00008 0.00065 -0.00024 -0.00052 -0.00031 47 2S -0.00012 0.00056 -0.00052 -0.00073 0.00010 48 3PX 0.00003 -0.00001 0.00005 -0.00005 -0.00004 49 3PY 0.00002 -0.00005 0.00004 -0.00002 -0.00001 50 3PZ 0.00000 0.00001 -0.00003 0.00002 0.00002 51 7 H 1S -0.00091 0.00017 -0.00093 0.00142 0.00142 52 2S -0.00072 0.00009 -0.00061 0.00168 0.00168 53 3PX 0.00000 -0.00001 0.00001 -0.00002 -0.00003 54 3PY 0.00000 -0.00001 0.00001 -0.00003 -0.00002 55 3PZ -0.00003 0.00005 -0.00003 0.00005 0.00005 56 8 H 1S 0.00015 0.00065 -0.00024 -0.00031 -0.00052 57 2S -0.00013 0.00056 -0.00052 0.00010 -0.00073 58 3PX 0.00004 -0.00005 0.00004 -0.00001 -0.00002 59 3PY 0.00005 -0.00001 0.00005 -0.00004 -0.00005 60 3PZ -0.00002 0.00001 -0.00003 0.00002 0.00002 61 9 C 1S -0.00005 -0.00031 0.00048 -0.00068 0.00048 62 2S 0.00014 0.00052 -0.00104 0.00091 -0.00104 63 2PX -0.00101 0.00168 -0.00213 0.00251 -0.00206 64 2PY 0.00149 -0.00010 0.00019 -0.00121 0.00019 65 2PZ -0.00101 0.00143 -0.00206 0.00251 -0.00213 66 3S 0.00066 0.00033 -0.00265 0.00251 -0.00265 67 3PX -0.00037 0.00045 -0.00195 0.00140 -0.00100 68 3PY 0.00048 0.00005 0.00060 -0.00089 0.00060 69 3PZ -0.00037 0.00075 -0.00100 0.00140 -0.00195 70 4XX -0.00003 0.00004 0.00006 0.00002 0.00009 71 4YY -0.00001 -0.00003 -0.00002 -0.00009 -0.00002 72 4ZZ -0.00003 -0.00002 0.00009 0.00002 0.00006 73 4XY 0.00002 -0.00009 0.00013 -0.00013 0.00006 74 4XZ -0.00009 0.00002 0.00013 0.00015 0.00013 75 4YZ 0.00002 -0.00006 0.00006 -0.00013 0.00013 76 10 H 1S 0.00065 0.00015 -0.00031 -0.00024 -0.00052 77 2S 0.00056 -0.00013 0.00010 -0.00052 -0.00073 78 3PX -0.00005 0.00004 -0.00001 0.00004 -0.00002 79 3PY 0.00001 -0.00002 0.00002 -0.00003 0.00002 80 3PZ -0.00001 0.00005 -0.00004 0.00005 -0.00005 81 11 H 1S 0.00017 -0.00091 0.00142 -0.00093 0.00142 82 2S 0.00009 -0.00072 0.00168 -0.00061 0.00168 83 3PX -0.00001 0.00000 -0.00002 0.00001 -0.00003 84 3PY 0.00005 -0.00003 0.00005 -0.00003 0.00005 85 3PZ -0.00001 0.00000 -0.00003 0.00001 -0.00002 86 12 H 1S 0.00065 0.00008 -0.00052 -0.00024 -0.00031 87 2S 0.00056 -0.00012 -0.00073 -0.00052 0.00010 88 3PX -0.00001 0.00003 -0.00005 0.00005 -0.00004 89 3PY 0.00001 0.00000 0.00002 -0.00003 0.00002 90 3PZ -0.00005 0.00002 -0.00002 0.00004 -0.00001 91 13 C 1S -0.00031 -0.00031 0.00048 0.00048 -0.00068 92 2S 0.00052 0.00052 -0.00104 -0.00104 0.00091 93 2PX -0.00010 -0.00010 0.00019 0.00019 -0.00121 94 2PY 0.00143 0.00168 -0.00213 -0.00206 0.00251 95 2PZ 0.00168 0.00143 -0.00206 -0.00213 0.00251 96 3S 0.00033 0.00033 -0.00265 -0.00265 0.00251 97 3PX 0.00005 0.00005 0.00060 0.00060 -0.00089 98 3PY 0.00075 0.00045 -0.00195 -0.00100 0.00140 99 3PZ 0.00045 0.00075 -0.00100 -0.00195 0.00140 100 4XX -0.00003 -0.00003 -0.00002 -0.00002 -0.00009 101 4YY -0.00002 0.00004 0.00006 0.00009 0.00002 102 4ZZ 0.00004 -0.00002 0.00009 0.00006 0.00002 103 4XY -0.00006 -0.00009 0.00013 0.00006 -0.00013 104 4XZ -0.00009 -0.00006 0.00006 0.00013 -0.00013 105 4YZ 0.00002 0.00002 0.00013 0.00013 0.00015 106 14 H 1S 0.00015 0.00008 -0.00052 -0.00031 -0.00024 107 2S -0.00013 -0.00012 -0.00073 0.00010 -0.00052 108 3PX -0.00002 0.00000 0.00002 0.00002 -0.00003 109 3PY 0.00005 0.00003 -0.00005 -0.00004 0.00005 110 3PZ 0.00004 0.00002 -0.00002 -0.00001 0.00004 111 15 H 1S -0.00091 -0.00091 0.00142 0.00142 -0.00093 112 2S -0.00072 -0.00072 0.00168 0.00168 -0.00061 113 3PX -0.00003 -0.00003 0.00005 0.00005 -0.00003 114 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 115 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00001 116 16 H 1S 0.00008 0.00015 -0.00031 -0.00052 -0.00024 117 2S -0.00012 -0.00013 0.00010 -0.00073 -0.00052 118 3PX 0.00000 -0.00002 0.00002 0.00002 -0.00003 119 3PY 0.00002 0.00004 -0.00001 -0.00002 0.00004 120 3PZ 0.00003 0.00005 -0.00004 -0.00005 0.00005 121 17 P 1S 0.00014 0.00014 0.00075 0.00075 0.00075 122 2S -0.00096 -0.00096 -0.00410 -0.00410 -0.00410 123 2PX -0.00105 -0.00105 -0.00174 -0.00174 -0.00366 124 2PY 0.00190 -0.00105 -0.00174 -0.00366 -0.00174 125 2PZ -0.00105 0.00190 -0.00366 -0.00174 -0.00174 126 3S 0.00188 0.00188 0.00928 0.00928 0.00928 127 3PX 0.00119 0.00119 0.00390 0.00390 0.00845 128 3PY -0.00399 0.00119 0.00390 0.00845 0.00390 129 3PZ 0.00119 -0.00399 0.00845 0.00390 0.00390 130 4S 0.00105 0.00105 0.00276 0.00276 0.00276 131 4PX 0.00107 0.00107 0.00145 0.00145 -0.00044 132 4PY -0.00085 0.00107 0.00145 -0.00044 0.00145 133 4PZ 0.00107 -0.00085 -0.00044 0.00145 0.00145 134 5XX 0.00012 0.00012 0.00026 0.00026 -0.00080 135 5YY -0.00034 0.00012 0.00026 -0.00080 0.00026 136 5ZZ 0.00012 -0.00034 -0.00080 0.00026 0.00026 137 5XY -0.00023 -0.00048 0.00207 0.00019 0.00019 138 5XZ -0.00048 -0.00023 0.00019 0.00207 0.00019 139 5YZ -0.00023 -0.00023 0.00019 0.00019 0.00207 16 17 18 19 20 16 2 H 1S 0.20910 17 2S 0.13572 0.09548 18 3PX -0.00540 -0.00286 0.00028 19 3PY 0.00414 0.00235 -0.00010 0.00026 20 3PZ -0.00540 -0.00286 0.00015 -0.00010 0.00028 21 3 H 1S -0.01752 -0.02619 0.00244 0.00350 -0.00291 22 2S -0.02619 -0.02206 0.00268 0.00186 -0.00113 23 3PX 0.00244 0.00268 0.00000 -0.00008 0.00006 24 3PY -0.00291 -0.00113 0.00006 -0.00010 0.00025 25 3PZ 0.00350 0.00186 -0.00008 0.00025 -0.00010 26 4 H 1S -0.01752 -0.02619 -0.00291 0.00350 0.00244 27 2S -0.02619 -0.02206 -0.00113 0.00186 0.00268 28 3PX 0.00350 0.00186 -0.00010 0.00025 -0.00008 29 3PY -0.00291 -0.00113 0.00025 -0.00010 0.00006 30 3PZ 0.00244 0.00268 0.00006 -0.00008 0.00000 31 5 C 1S 0.00239 -0.00116 -0.00004 -0.00003 -0.00004 32 2S -0.00332 0.00104 0.00024 0.00011 0.00019 33 2PX -0.00885 -0.00327 0.00049 -0.00003 0.00028 34 2PY -0.00382 -0.01073 0.00082 0.00040 0.00033 35 2PZ 0.00120 0.00153 -0.00029 -0.00051 0.00004 36 3S -0.01645 -0.00901 0.00130 0.00034 0.00005 37 3PX -0.01464 -0.00887 0.00056 0.00011 0.00041 38 3PY 0.00495 -0.00068 0.00051 0.00034 -0.00020 39 3PZ 0.00349 0.00284 -0.00041 -0.00034 0.00012 40 4XX 0.00015 -0.00013 -0.00005 -0.00004 -0.00002 41 4YY 0.00008 -0.00012 -0.00003 -0.00002 0.00000 42 4ZZ 0.00065 0.00056 0.00001 0.00005 0.00001 43 4XY -0.00024 -0.00052 -0.00005 -0.00004 -0.00003 44 4XZ 0.00052 0.00073 -0.00005 -0.00002 -0.00002 45 4YZ 0.00031 -0.00010 -0.00004 -0.00001 -0.00002 46 6 H 1S 0.00050 -0.00220 0.00015 0.00007 0.00014 47 2S -0.00220 -0.00406 0.00015 0.00017 0.00018 48 3PX -0.00015 -0.00015 0.00001 0.00000 0.00001 49 3PY -0.00007 -0.00017 0.00000 0.00001 0.00001 50 3PZ 0.00014 0.00018 -0.00001 -0.00001 -0.00001 51 7 H 1S 0.00272 0.00397 -0.00046 -0.00007 -0.00025 52 2S 0.00073 0.00067 -0.00054 -0.00037 -0.00028 53 3PX 0.00006 0.00027 0.00001 0.00001 0.00000 54 3PY -0.00010 -0.00004 0.00002 0.00002 0.00001 55 3PZ -0.00003 0.00006 -0.00002 -0.00002 -0.00001 56 8 H 1S -0.00093 0.00558 -0.00009 -0.00021 0.00007 57 2S 0.00558 0.00865 -0.00008 0.00003 -0.00013 58 3PX 0.00021 -0.00003 0.00000 0.00001 -0.00001 59 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00007 -0.00013 0.00000 0.00001 0.00000 61 9 C 1S -0.00688 -0.00593 -0.00016 -0.00023 -0.00016 62 2S 0.01145 0.01103 0.00026 0.00039 0.00026 63 2PX 0.02302 0.03102 0.00063 0.00090 0.00048 64 2PY -0.00746 -0.01121 -0.00021 -0.00067 -0.00021 65 2PZ 0.02302 0.03102 0.00048 0.00090 0.00063 66 3S 0.04773 0.04008 -0.00043 0.00069 -0.00043 67 3PX 0.01993 0.02184 -0.00009 0.00056 0.00026 68 3PY -0.01548 -0.01336 0.00016 -0.00044 0.00016 69 3PZ 0.01993 0.02184 0.00026 0.00056 -0.00009 70 4XX -0.00091 -0.00072 0.00000 -0.00003 0.00000 71 4YY 0.00017 0.00009 0.00001 0.00005 0.00001 72 4ZZ -0.00091 -0.00072 0.00000 -0.00003 0.00000 73 4XY -0.00142 -0.00168 -0.00002 -0.00005 -0.00003 74 4XZ -0.00093 -0.00061 -0.00001 -0.00003 -0.00001 75 4YZ -0.00142 -0.00168 -0.00003 -0.00005 -0.00002 76 10 H 1S 0.00272 0.00073 0.00010 -0.00003 -0.00006 77 2S 0.00397 0.00067 0.00004 0.00006 -0.00027 78 3PX 0.00007 0.00037 0.00002 0.00002 0.00001 79 3PY -0.00025 -0.00028 -0.00001 -0.00001 0.00000 80 3PZ 0.00046 0.00054 0.00002 0.00002 0.00001 81 11 H 1S -0.01379 -0.01800 -0.00028 -0.00045 -0.00028 82 2S -0.01800 -0.01966 -0.00028 -0.00072 -0.00028 83 3PX 0.00028 0.00028 0.00001 0.00002 0.00000 84 3PY -0.00045 -0.00072 -0.00002 -0.00003 -0.00002 85 3PZ 0.00028 0.00028 0.00000 0.00002 0.00001 86 12 H 1S 0.00272 0.00073 -0.00006 -0.00003 0.00010 87 2S 0.00397 0.00067 -0.00027 0.00006 0.00004 88 3PX 0.00046 0.00054 0.00001 0.00002 0.00002 89 3PY -0.00025 -0.00028 0.00000 -0.00001 -0.00001 90 3PZ 0.00007 0.00037 0.00001 0.00002 0.00002 91 13 C 1S 0.00239 -0.00116 -0.00004 -0.00003 -0.00004 92 2S -0.00332 0.00104 0.00019 0.00011 0.00024 93 2PX 0.00120 0.00153 0.00004 -0.00051 -0.00029 94 2PY -0.00382 -0.01073 0.00033 0.00040 0.00082 95 2PZ -0.00885 -0.00327 0.00028 -0.00003 0.00049 96 3S -0.01645 -0.00901 0.00005 0.00034 0.00130 97 3PX 0.00349 0.00284 0.00012 -0.00034 -0.00041 98 3PY 0.00495 -0.00068 -0.00020 0.00034 0.00051 99 3PZ -0.01464 -0.00887 0.00041 0.00011 0.00056 100 4XX 0.00065 0.00056 0.00001 0.00005 0.00001 101 4YY 0.00008 -0.00012 0.00000 -0.00002 -0.00003 102 4ZZ 0.00015 -0.00013 -0.00002 -0.00004 -0.00005 103 4XY 0.00031 -0.00010 -0.00002 -0.00001 -0.00004 104 4XZ 0.00052 0.00073 -0.00002 -0.00002 -0.00005 105 4YZ -0.00024 -0.00052 -0.00003 -0.00004 -0.00005 106 14 H 1S -0.00093 0.00558 0.00007 -0.00021 -0.00009 107 2S 0.00558 0.00865 -0.00013 0.00003 -0.00008 108 3PX 0.00007 -0.00013 0.00000 0.00001 0.00000 109 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 110 3PZ 0.00021 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S 0.00272 0.00397 -0.00025 -0.00007 -0.00046 112 2S 0.00073 0.00067 -0.00028 -0.00037 -0.00054 113 3PX -0.00003 0.00006 -0.00001 -0.00002 -0.00002 114 3PY -0.00010 -0.00004 0.00001 0.00002 0.00002 115 3PZ 0.00006 0.00027 0.00000 0.00001 0.00001 116 16 H 1S 0.00050 -0.00220 0.00014 0.00007 0.00015 117 2S -0.00220 -0.00406 0.00018 0.00017 0.00015 118 3PX 0.00014 0.00018 -0.00001 -0.00001 -0.00001 119 3PY -0.00007 -0.00017 0.00001 0.00001 0.00000 120 3PZ -0.00015 -0.00015 0.00001 0.00000 0.00001 121 17 P 1S -0.00308 -0.00481 -0.00001 -0.00029 -0.00001 122 2S 0.01281 0.01781 0.00036 0.00122 0.00036 123 2PX 0.00765 0.01918 0.00072 0.00107 0.00078 124 2PY 0.00929 0.00789 0.00047 0.00097 0.00047 125 2PZ 0.00765 0.01918 0.00078 0.00107 0.00072 126 3S -0.03420 -0.03342 -0.00118 -0.00307 -0.00118 127 3PX -0.02445 -0.04196 -0.00240 -0.00350 -0.00288 128 3PY -0.02283 -0.01867 -0.00134 -0.00240 -0.00134 129 3PZ -0.02445 -0.04196 -0.00288 -0.00350 -0.00240 130 4S -0.02594 -0.01631 0.00046 -0.00178 0.00046 131 4PX 0.00503 0.00240 0.00015 -0.00097 -0.00102 132 4PY -0.03957 -0.02695 0.00088 -0.00079 0.00088 133 4PZ 0.00503 0.00240 -0.00102 -0.00097 0.00015 134 5XX 0.00774 0.00472 0.00009 0.00008 -0.00042 135 5YY -0.01285 -0.00799 0.00031 0.00002 0.00031 136 5ZZ 0.00774 0.00472 -0.00042 0.00008 0.00009 137 5XY -0.00804 -0.01051 -0.00014 -0.00033 -0.00058 138 5XZ 0.01317 0.00841 -0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01051 -0.00058 -0.00033 -0.00014 21 22 23 24 25 21 3 H 1S 0.20910 22 2S 0.13572 0.09548 23 3PX -0.00540 -0.00286 0.00028 24 3PY -0.00540 -0.00286 0.00015 0.00028 25 3PZ 0.00414 0.00235 -0.00010 -0.00010 0.00026 26 4 H 1S -0.01752 -0.02619 -0.00291 0.00244 0.00350 27 2S -0.02619 -0.02206 -0.00113 0.00268 0.00186 28 3PX 0.00350 0.00186 -0.00010 -0.00008 0.00025 29 3PY 0.00244 0.00268 0.00006 0.00000 -0.00008 30 3PZ -0.00291 -0.00113 0.00025 0.00006 -0.00010 31 5 C 1S -0.00688 -0.00593 -0.00016 -0.00016 -0.00023 32 2S 0.01145 0.01103 0.00026 0.00026 0.00039 33 2PX 0.02302 0.03102 0.00063 0.00048 0.00090 34 2PY 0.02302 0.03102 0.00048 0.00063 0.00090 35 2PZ -0.00746 -0.01121 -0.00021 -0.00021 -0.00067 36 3S 0.04773 0.04008 -0.00043 -0.00043 0.00069 37 3PX 0.01993 0.02184 -0.00009 0.00026 0.00056 38 3PY 0.01993 0.02184 0.00026 -0.00009 0.00056 39 3PZ -0.01548 -0.01336 0.00016 0.00016 -0.00044 40 4XX -0.00091 -0.00072 0.00000 0.00000 -0.00003 41 4YY -0.00091 -0.00072 0.00000 0.00000 -0.00003 42 4ZZ 0.00017 0.00009 0.00001 0.00001 0.00005 43 4XY -0.00093 -0.00061 -0.00001 -0.00001 -0.00003 44 4XZ -0.00142 -0.00168 -0.00002 -0.00003 -0.00005 45 4YZ -0.00142 -0.00168 -0.00003 -0.00002 -0.00005 46 6 H 1S 0.00272 0.00073 -0.00006 0.00010 -0.00003 47 2S 0.00397 0.00067 -0.00027 0.00004 0.00006 48 3PX 0.00046 0.00054 0.00001 0.00002 0.00002 49 3PY 0.00007 0.00037 0.00001 0.00002 0.00002 50 3PZ -0.00025 -0.00028 0.00000 -0.00001 -0.00001 51 7 H 1S -0.01379 -0.01800 -0.00028 -0.00028 -0.00045 52 2S -0.01800 -0.01966 -0.00028 -0.00028 -0.00072 53 3PX 0.00028 0.00028 0.00001 0.00000 0.00002 54 3PY 0.00028 0.00028 0.00000 0.00001 0.00002 55 3PZ -0.00045 -0.00072 -0.00002 -0.00002 -0.00003 56 8 H 1S 0.00272 0.00073 0.00010 -0.00006 -0.00003 57 2S 0.00397 0.00067 0.00004 -0.00027 0.00006 58 3PX 0.00007 0.00037 0.00002 0.00001 0.00002 59 3PY 0.00046 0.00054 0.00002 0.00001 0.00002 60 3PZ -0.00025 -0.00028 -0.00001 0.00000 -0.00001 61 9 C 1S 0.00239 -0.00116 -0.00004 -0.00004 -0.00003 62 2S -0.00332 0.00104 0.00024 0.00019 0.00011 63 2PX -0.00885 -0.00327 0.00049 0.00028 -0.00003 64 2PY 0.00120 0.00153 -0.00029 0.00004 -0.00051 65 2PZ -0.00382 -0.01073 0.00082 0.00033 0.00040 66 3S -0.01645 -0.00901 0.00130 0.00005 0.00034 67 3PX -0.01464 -0.00887 0.00056 0.00041 0.00011 68 3PY 0.00349 0.00284 -0.00041 0.00012 -0.00034 69 3PZ 0.00495 -0.00068 0.00051 -0.00020 0.00034 70 4XX 0.00015 -0.00013 -0.00005 -0.00002 -0.00004 71 4YY 0.00065 0.00056 0.00001 0.00001 0.00005 72 4ZZ 0.00008 -0.00012 -0.00003 0.00000 -0.00002 73 4XY 0.00052 0.00073 -0.00005 -0.00002 -0.00002 74 4XZ -0.00024 -0.00052 -0.00005 -0.00003 -0.00004 75 4YZ 0.00031 -0.00010 -0.00004 -0.00002 -0.00001 76 10 H 1S -0.00093 0.00558 -0.00009 0.00007 -0.00021 77 2S 0.00558 0.00865 -0.00008 -0.00013 0.00003 78 3PX 0.00021 -0.00003 0.00000 -0.00001 0.00001 79 3PY 0.00007 -0.00013 0.00000 0.00000 0.00001 80 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 81 11 H 1S 0.00272 0.00397 -0.00046 -0.00025 -0.00007 82 2S 0.00073 0.00067 -0.00054 -0.00028 -0.00037 83 3PX 0.00006 0.00027 0.00001 0.00000 0.00001 84 3PY -0.00003 0.00006 -0.00002 -0.00001 -0.00002 85 3PZ -0.00010 -0.00004 0.00002 0.00001 0.00002 86 12 H 1S 0.00050 -0.00220 0.00015 0.00014 0.00007 87 2S -0.00220 -0.00406 0.00015 0.00018 0.00017 88 3PX -0.00015 -0.00015 0.00001 0.00001 0.00000 89 3PY 0.00014 0.00018 -0.00001 -0.00001 -0.00001 90 3PZ -0.00007 -0.00017 0.00000 0.00001 0.00001 91 13 C 1S 0.00239 -0.00116 -0.00004 -0.00004 -0.00003 92 2S -0.00332 0.00104 0.00019 0.00024 0.00011 93 2PX 0.00120 0.00153 0.00004 -0.00029 -0.00051 94 2PY -0.00885 -0.00327 0.00028 0.00049 -0.00003 95 2PZ -0.00382 -0.01073 0.00033 0.00082 0.00040 96 3S -0.01645 -0.00901 0.00005 0.00130 0.00034 97 3PX 0.00349 0.00284 0.00012 -0.00041 -0.00034 98 3PY -0.01464 -0.00887 0.00041 0.00056 0.00011 99 3PZ 0.00495 -0.00068 -0.00020 0.00051 0.00034 100 4XX 0.00065 0.00056 0.00001 0.00001 0.00005 101 4YY 0.00015 -0.00013 -0.00002 -0.00005 -0.00004 102 4ZZ 0.00008 -0.00012 0.00000 -0.00003 -0.00002 103 4XY 0.00052 0.00073 -0.00002 -0.00005 -0.00002 104 4XZ 0.00031 -0.00010 -0.00002 -0.00004 -0.00001 105 4YZ -0.00024 -0.00052 -0.00003 -0.00005 -0.00004 106 14 H 1S 0.00050 -0.00220 0.00014 0.00015 0.00007 107 2S -0.00220 -0.00406 0.00018 0.00015 0.00017 108 3PX 0.00014 0.00018 -0.00001 -0.00001 -0.00001 109 3PY -0.00015 -0.00015 0.00001 0.00001 0.00000 110 3PZ -0.00007 -0.00017 0.00001 0.00000 0.00001 111 15 H 1S 0.00272 0.00397 -0.00025 -0.00046 -0.00007 112 2S 0.00073 0.00067 -0.00028 -0.00054 -0.00037 113 3PX -0.00003 0.00006 -0.00001 -0.00002 -0.00002 114 3PY 0.00006 0.00027 0.00000 0.00001 0.00001 115 3PZ -0.00010 -0.00004 0.00001 0.00002 0.00002 116 16 H 1S -0.00093 0.00558 0.00007 -0.00009 -0.00021 117 2S 0.00558 0.00865 -0.00013 -0.00008 0.00003 118 3PX 0.00007 -0.00013 0.00000 0.00000 0.00001 119 3PY 0.00021 -0.00003 -0.00001 0.00000 0.00001 120 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 121 17 P 1S -0.00308 -0.00481 -0.00001 -0.00001 -0.00029 122 2S 0.01281 0.01781 0.00036 0.00036 0.00122 123 2PX 0.00765 0.01918 0.00072 0.00078 0.00107 124 2PY 0.00765 0.01918 0.00078 0.00072 0.00107 125 2PZ 0.00929 0.00789 0.00047 0.00047 0.00097 126 3S -0.03420 -0.03342 -0.00118 -0.00118 -0.00307 127 3PX -0.02445 -0.04196 -0.00240 -0.00288 -0.00350 128 3PY -0.02445 -0.04196 -0.00288 -0.00240 -0.00350 129 3PZ -0.02283 -0.01867 -0.00134 -0.00134 -0.00240 130 4S -0.02594 -0.01631 0.00046 0.00046 -0.00178 131 4PX 0.00503 0.00240 0.00015 -0.00102 -0.00097 132 4PY 0.00503 0.00240 -0.00102 0.00015 -0.00097 133 4PZ -0.03957 -0.02695 0.00088 0.00088 -0.00079 134 5XX 0.00774 0.00472 0.00009 -0.00042 0.00008 135 5YY 0.00774 0.00472 -0.00042 0.00009 0.00008 136 5ZZ -0.01285 -0.00799 0.00031 0.00031 0.00002 137 5XY 0.01317 0.00841 -0.00069 -0.00069 -0.00018 138 5XZ -0.00804 -0.01051 -0.00014 -0.00058 -0.00033 139 5YZ -0.00804 -0.01051 -0.00058 -0.00014 -0.00033 26 27 28 29 30 26 4 H 1S 0.20910 27 2S 0.13572 0.09548 28 3PX 0.00414 0.00235 0.00026 29 3PY -0.00540 -0.00286 -0.00010 0.00028 30 3PZ -0.00540 -0.00286 -0.00010 0.00015 0.00028 31 5 C 1S 0.00239 -0.00116 -0.00003 -0.00004 -0.00004 32 2S -0.00332 0.00104 0.00011 0.00024 0.00019 33 2PX -0.00382 -0.01073 0.00040 0.00082 0.00033 34 2PY -0.00885 -0.00327 -0.00003 0.00049 0.00028 35 2PZ 0.00120 0.00153 -0.00051 -0.00029 0.00004 36 3S -0.01645 -0.00901 0.00034 0.00130 0.00005 37 3PX 0.00495 -0.00068 0.00034 0.00051 -0.00020 38 3PY -0.01464 -0.00887 0.00011 0.00056 0.00041 39 3PZ 0.00349 0.00284 -0.00034 -0.00041 0.00012 40 4XX 0.00008 -0.00012 -0.00002 -0.00003 0.00000 41 4YY 0.00015 -0.00013 -0.00004 -0.00005 -0.00002 42 4ZZ 0.00065 0.00056 0.00005 0.00001 0.00001 43 4XY -0.00024 -0.00052 -0.00004 -0.00005 -0.00003 44 4XZ 0.00031 -0.00010 -0.00001 -0.00004 -0.00002 45 4YZ 0.00052 0.00073 -0.00002 -0.00005 -0.00002 46 6 H 1S -0.00093 0.00558 -0.00021 -0.00009 0.00007 47 2S 0.00558 0.00865 0.00003 -0.00008 -0.00013 48 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 49 3PY 0.00021 -0.00003 0.00001 0.00000 -0.00001 50 3PZ 0.00007 -0.00013 0.00001 0.00000 0.00000 51 7 H 1S 0.00272 0.00397 -0.00007 -0.00046 -0.00025 52 2S 0.00073 0.00067 -0.00037 -0.00054 -0.00028 53 3PX -0.00010 -0.00004 0.00002 0.00002 0.00001 54 3PY 0.00006 0.00027 0.00001 0.00001 0.00000 55 3PZ -0.00003 0.00006 -0.00002 -0.00002 -0.00001 56 8 H 1S 0.00050 -0.00220 0.00007 0.00015 0.00014 57 2S -0.00220 -0.00406 0.00017 0.00015 0.00018 58 3PX -0.00007 -0.00017 0.00001 0.00000 0.00001 59 3PY -0.00015 -0.00015 0.00000 0.00001 0.00001 60 3PZ 0.00014 0.00018 -0.00001 -0.00001 -0.00001 61 9 C 1S 0.00239 -0.00116 -0.00003 -0.00004 -0.00004 62 2S -0.00332 0.00104 0.00011 0.00019 0.00024 63 2PX -0.00382 -0.01073 0.00040 0.00033 0.00082 64 2PY 0.00120 0.00153 -0.00051 0.00004 -0.00029 65 2PZ -0.00885 -0.00327 -0.00003 0.00028 0.00049 66 3S -0.01645 -0.00901 0.00034 0.00005 0.00130 67 3PX 0.00495 -0.00068 0.00034 -0.00020 0.00051 68 3PY 0.00349 0.00284 -0.00034 0.00012 -0.00041 69 3PZ -0.01464 -0.00887 0.00011 0.00041 0.00056 70 4XX 0.00008 -0.00012 -0.00002 0.00000 -0.00003 71 4YY 0.00065 0.00056 0.00005 0.00001 0.00001 72 4ZZ 0.00015 -0.00013 -0.00004 -0.00002 -0.00005 73 4XY 0.00031 -0.00010 -0.00001 -0.00002 -0.00004 74 4XZ -0.00024 -0.00052 -0.00004 -0.00003 -0.00005 75 4YZ 0.00052 0.00073 -0.00002 -0.00002 -0.00005 76 10 H 1S 0.00050 -0.00220 0.00007 0.00014 0.00015 77 2S -0.00220 -0.00406 0.00017 0.00018 0.00015 78 3PX -0.00007 -0.00017 0.00001 0.00001 0.00000 79 3PY 0.00014 0.00018 -0.00001 -0.00001 -0.00001 80 3PZ -0.00015 -0.00015 0.00000 0.00001 0.00001 81 11 H 1S 0.00272 0.00397 -0.00007 -0.00025 -0.00046 82 2S 0.00073 0.00067 -0.00037 -0.00028 -0.00054 83 3PX -0.00010 -0.00004 0.00002 0.00001 0.00002 84 3PY -0.00003 0.00006 -0.00002 -0.00001 -0.00002 85 3PZ 0.00006 0.00027 0.00001 0.00000 0.00001 86 12 H 1S -0.00093 0.00558 -0.00021 0.00007 -0.00009 87 2S 0.00558 0.00865 0.00003 -0.00013 -0.00008 88 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 89 3PY 0.00007 -0.00013 0.00001 0.00000 0.00000 90 3PZ 0.00021 -0.00003 0.00001 -0.00001 0.00000 91 13 C 1S -0.00688 -0.00593 -0.00023 -0.00016 -0.00016 92 2S 0.01145 0.01103 0.00039 0.00026 0.00026 93 2PX -0.00746 -0.01121 -0.00067 -0.00021 -0.00021 94 2PY 0.02302 0.03102 0.00090 0.00063 0.00048 95 2PZ 0.02302 0.03102 0.00090 0.00048 0.00063 96 3S 0.04773 0.04008 0.00069 -0.00043 -0.00043 97 3PX -0.01548 -0.01336 -0.00044 0.00016 0.00016 98 3PY 0.01993 0.02184 0.00056 -0.00009 0.00026 99 3PZ 0.01993 0.02184 0.00056 0.00026 -0.00009 100 4XX 0.00017 0.00009 0.00005 0.00001 0.00001 101 4YY -0.00091 -0.00072 -0.00003 0.00000 0.00000 102 4ZZ -0.00091 -0.00072 -0.00003 0.00000 0.00000 103 4XY -0.00142 -0.00168 -0.00005 -0.00002 -0.00003 104 4XZ -0.00142 -0.00168 -0.00005 -0.00003 -0.00002 105 4YZ -0.00093 -0.00061 -0.00003 -0.00001 -0.00001 106 14 H 1S 0.00272 0.00073 -0.00003 -0.00006 0.00010 107 2S 0.00397 0.00067 0.00006 -0.00027 0.00004 108 3PX -0.00025 -0.00028 -0.00001 0.00000 -0.00001 109 3PY 0.00046 0.00054 0.00002 0.00001 0.00002 110 3PZ 0.00007 0.00037 0.00002 0.00001 0.00002 111 15 H 1S -0.01379 -0.01800 -0.00045 -0.00028 -0.00028 112 2S -0.01800 -0.01966 -0.00072 -0.00028 -0.00028 113 3PX -0.00045 -0.00072 -0.00003 -0.00002 -0.00002 114 3PY 0.00028 0.00028 0.00002 0.00001 0.00000 115 3PZ 0.00028 0.00028 0.00002 0.00000 0.00001 116 16 H 1S 0.00272 0.00073 -0.00003 0.00010 -0.00006 117 2S 0.00397 0.00067 0.00006 0.00004 -0.00027 118 3PX -0.00025 -0.00028 -0.00001 -0.00001 0.00000 119 3PY 0.00007 0.00037 0.00002 0.00002 0.00001 120 3PZ 0.00046 0.00054 0.00002 0.00002 0.00001 121 17 P 1S -0.00308 -0.00481 -0.00029 -0.00001 -0.00001 122 2S 0.01281 0.01781 0.00122 0.00036 0.00036 123 2PX 0.00929 0.00789 0.00097 0.00047 0.00047 124 2PY 0.00765 0.01918 0.00107 0.00072 0.00078 125 2PZ 0.00765 0.01918 0.00107 0.00078 0.00072 126 3S -0.03420 -0.03342 -0.00307 -0.00118 -0.00118 127 3PX -0.02283 -0.01867 -0.00240 -0.00134 -0.00134 128 3PY -0.02445 -0.04196 -0.00350 -0.00240 -0.00288 129 3PZ -0.02445 -0.04196 -0.00350 -0.00288 -0.00240 130 4S -0.02594 -0.01631 -0.00178 0.00046 0.00046 131 4PX -0.03957 -0.02695 -0.00079 0.00088 0.00088 132 4PY 0.00503 0.00240 -0.00097 0.00015 -0.00102 133 4PZ 0.00503 0.00240 -0.00097 -0.00102 0.00015 134 5XX -0.01285 -0.00799 0.00002 0.00031 0.00031 135 5YY 0.00774 0.00472 0.00008 0.00009 -0.00042 136 5ZZ 0.00774 0.00472 0.00008 -0.00042 0.00009 137 5XY -0.00804 -0.01051 -0.00033 -0.00014 -0.00058 138 5XZ -0.00804 -0.01051 -0.00033 -0.00058 -0.00014 139 5YZ 0.01317 0.00841 -0.00018 -0.00069 -0.00069 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.05465 0.30132 33 2PX 0.00424 -0.00788 0.39848 34 2PY 0.00424 -0.00788 -0.01576 0.39848 35 2PZ -0.00424 0.00788 0.01576 0.01576 0.39848 36 3S -0.18914 0.29760 0.01082 0.01082 -0.01082 37 3PX -0.00697 0.00829 0.18840 -0.01039 0.01039 38 3PY -0.00697 0.00829 -0.01039 0.18840 0.01039 39 3PZ 0.00697 -0.00829 0.01039 0.01039 0.18840 40 4XX -0.01492 -0.00666 0.00488 -0.00103 0.00103 41 4YY -0.01492 -0.00666 -0.00103 0.00488 0.00103 42 4ZZ -0.01492 -0.00666 -0.00103 -0.00103 -0.00488 43 4XY -0.00043 0.00017 -0.00024 -0.00024 -0.01793 44 4XZ 0.00043 -0.00017 0.00024 -0.01793 -0.00024 45 4YZ 0.00043 -0.00017 -0.01793 0.00024 -0.00024 46 6 H 1S -0.05684 0.10898 -0.15168 0.15428 0.15168 47 2S -0.01377 0.03383 -0.11352 0.10372 0.11352 48 3PX -0.00343 0.00613 0.00191 0.00532 0.00534 49 3PY 0.00333 -0.00575 0.00458 0.00377 -0.00458 50 3PZ 0.00343 -0.00613 0.00534 -0.00532 0.00191 51 7 H 1S -0.05684 0.10898 -0.15168 -0.15168 -0.15428 52 2S -0.01377 0.03383 -0.11352 -0.11352 -0.10372 53 3PX -0.00343 0.00613 0.00191 -0.00534 -0.00532 54 3PY -0.00343 0.00613 -0.00534 0.00191 -0.00532 55 3PZ -0.00333 0.00575 -0.00458 -0.00458 0.00377 56 8 H 1S -0.05684 0.10898 0.15428 -0.15168 0.15168 57 2S -0.01377 0.03383 0.10372 -0.11352 0.11352 58 3PX 0.00333 -0.00575 0.00377 0.00458 -0.00458 59 3PY -0.00343 0.00613 0.00532 0.00191 0.00534 60 3PZ 0.00343 -0.00613 -0.00532 0.00534 0.00191 61 9 C 1S -0.00213 0.00488 -0.00107 0.00920 -0.00920 62 2S 0.00488 -0.00949 -0.00149 -0.01745 0.01745 63 2PX -0.00107 -0.00149 -0.00246 -0.00798 0.00798 64 2PY -0.00920 0.01745 0.00798 0.02824 -0.03832 65 2PZ 0.00920 -0.01745 -0.00798 -0.03832 0.02824 66 3S 0.00375 -0.01095 0.03183 -0.04898 0.04898 67 3PX -0.00256 0.00115 0.00893 -0.01401 0.01401 68 3PY -0.00311 0.00738 -0.00203 0.01007 -0.03859 69 3PZ 0.00311 -0.00738 0.00203 -0.03859 0.01007 70 4XX -0.00005 0.00014 -0.00149 -0.00101 0.00101 71 4YY -0.00031 0.00052 0.00010 0.00143 -0.00168 72 4ZZ -0.00031 0.00052 0.00010 0.00168 -0.00143 73 4XY -0.00048 0.00104 0.00019 0.00213 -0.00206 74 4XZ 0.00048 -0.00104 -0.00019 -0.00206 0.00213 75 4YZ 0.00068 -0.00091 -0.00121 -0.00251 0.00251 76 10 H 1S -0.00688 0.01145 0.00746 0.02302 -0.02302 77 2S -0.00593 0.01103 0.01121 0.03102 -0.03102 78 3PX 0.00023 -0.00039 -0.00067 -0.00090 0.00090 79 3PY -0.00016 0.00026 0.00021 0.00063 -0.00048 80 3PZ 0.00016 -0.00026 -0.00021 -0.00048 0.00063 81 11 H 1S 0.00239 -0.00332 -0.00120 -0.00382 0.00885 82 2S -0.00116 0.00104 -0.00153 -0.01073 0.00327 83 3PX 0.00004 -0.00019 0.00004 -0.00033 0.00028 84 3PY -0.00003 0.00011 0.00051 0.00040 0.00003 85 3PZ 0.00004 -0.00024 -0.00029 -0.00082 0.00049 86 12 H 1S 0.00239 -0.00332 -0.00120 -0.00885 0.00382 87 2S -0.00116 0.00104 -0.00153 -0.00327 0.01073 88 3PX 0.00004 -0.00019 0.00004 -0.00028 0.00033 89 3PY -0.00004 0.00024 0.00029 0.00049 -0.00082 90 3PZ 0.00003 -0.00011 -0.00051 0.00003 0.00040 91 13 C 1S -0.00213 0.00488 0.00920 -0.00107 -0.00920 92 2S 0.00488 -0.00949 -0.01745 -0.00149 0.01745 93 2PX -0.00920 0.01745 0.02824 0.00798 -0.03832 94 2PY -0.00107 -0.00149 -0.00798 -0.00246 0.00798 95 2PZ 0.00920 -0.01745 -0.03832 -0.00798 0.02824 96 3S 0.00375 -0.01095 -0.04898 0.03183 0.04898 97 3PX -0.00311 0.00738 0.01007 -0.00203 -0.03859 98 3PY -0.00256 0.00115 -0.01401 0.00893 0.01401 99 3PZ 0.00311 -0.00738 -0.03859 0.00203 0.01007 100 4XX -0.00031 0.00052 0.00143 0.00010 -0.00168 101 4YY -0.00005 0.00014 -0.00101 -0.00149 0.00101 102 4ZZ -0.00031 0.00052 0.00168 0.00010 -0.00143 103 4XY -0.00048 0.00104 0.00213 0.00019 -0.00206 104 4XZ 0.00068 -0.00091 -0.00251 -0.00121 0.00251 105 4YZ 0.00048 -0.00104 -0.00206 -0.00019 0.00213 106 14 H 1S 0.00239 -0.00332 -0.00885 -0.00120 0.00382 107 2S -0.00116 0.00104 -0.00327 -0.00153 0.01073 108 3PX -0.00004 0.00024 0.00049 0.00029 -0.00082 109 3PY 0.00004 -0.00019 -0.00028 0.00004 0.00033 110 3PZ 0.00003 -0.00011 0.00003 -0.00051 0.00040 111 15 H 1S 0.00239 -0.00332 -0.00382 -0.00120 0.00885 112 2S -0.00116 0.00104 -0.01073 -0.00153 0.00327 113 3PX -0.00003 0.00011 0.00040 0.00051 0.00003 114 3PY 0.00004 -0.00019 -0.00033 0.00004 0.00028 115 3PZ 0.00004 -0.00024 -0.00082 -0.00029 0.00049 116 16 H 1S -0.00688 0.01145 0.02302 0.00746 -0.02302 117 2S -0.00593 0.01103 0.03102 0.01121 -0.03102 118 3PX -0.00016 0.00026 0.00063 0.00021 -0.00048 119 3PY 0.00023 -0.00039 -0.00090 -0.00067 0.00090 120 3PZ 0.00016 -0.00026 -0.00048 -0.00021 0.00063 121 17 P 1S -0.00233 0.00377 0.01137 0.01137 -0.01137 122 2S 0.01052 -0.01727 -0.05049 -0.05049 0.05049 123 2PX -0.01476 0.02772 0.04050 0.05163 -0.05163 124 2PY -0.01476 0.02772 0.05163 0.04050 -0.05163 125 2PZ 0.01476 -0.02772 -0.05163 -0.05163 0.04050 126 3S -0.01631 0.02114 0.11121 0.11121 -0.11121 127 3PX 0.03311 -0.06583 -0.11015 -0.13035 0.13035 128 3PY 0.03311 -0.06583 -0.13035 -0.11015 0.13035 129 3PZ -0.03311 0.06583 0.13035 0.13035 -0.11015 130 4S 0.03149 -0.03141 0.03785 0.03785 -0.03785 131 4PX -0.00688 0.00707 0.02341 -0.04040 0.04040 132 4PY -0.00688 0.00707 -0.04040 0.02341 0.04040 133 4PZ 0.00688 -0.00707 0.04040 0.04040 0.02341 134 5XX -0.00077 0.00111 -0.02047 0.00833 -0.00833 135 5YY -0.00077 0.00111 0.00833 -0.02047 -0.00833 136 5ZZ -0.00077 0.00111 0.00833 0.00833 0.02047 137 5XY -0.00896 0.01710 0.00991 0.00991 -0.03530 138 5XZ 0.00896 -0.01710 -0.00991 -0.03530 0.00991 139 5YZ 0.00896 -0.01710 -0.03530 -0.00991 0.00991 36 37 38 39 40 36 3S 0.32710 37 3PX 0.02309 0.09283 38 3PY 0.02309 -0.00477 0.09283 39 3PZ -0.02309 0.00477 0.00477 0.09283 40 4XX -0.00574 0.00197 -0.00081 0.00081 0.00038 41 4YY -0.00574 -0.00081 0.00197 0.00081 0.00024 42 4ZZ -0.00574 -0.00081 -0.00081 -0.00197 0.00024 43 4XY 0.00090 -0.00031 -0.00031 -0.00840 -0.00002 44 4XZ -0.00090 0.00031 -0.00840 -0.00031 0.00002 45 4YZ -0.00090 -0.00840 0.00031 -0.00031 -0.00018 46 6 H 1S 0.10276 -0.06733 0.07936 0.06733 -0.00381 47 2S 0.02820 -0.05179 0.05145 0.05179 -0.00186 48 3PX 0.00630 0.00115 0.00276 0.00231 -0.00010 49 3PY -0.00533 0.00186 0.00143 -0.00186 0.00014 50 3PZ -0.00630 0.00231 -0.00276 0.00115 0.00020 51 7 H 1S 0.10276 -0.06733 -0.06733 -0.07936 -0.00381 52 2S 0.02820 -0.05179 -0.05179 -0.05145 -0.00186 53 3PX 0.00630 0.00115 -0.00231 -0.00276 -0.00010 54 3PY 0.00630 -0.00231 0.00115 -0.00276 -0.00020 55 3PZ 0.00533 -0.00186 -0.00186 0.00143 -0.00014 56 8 H 1S 0.10276 0.07936 -0.06733 0.06733 0.00038 57 2S 0.02820 0.05145 -0.05179 0.05179 0.00087 58 3PX -0.00533 0.00143 0.00186 -0.00186 0.00014 59 3PY 0.00630 0.00276 0.00115 0.00231 -0.00004 60 3PZ -0.00630 -0.00276 0.00231 0.00115 0.00004 61 9 C 1S 0.00375 -0.00256 0.00311 -0.00311 -0.00005 62 2S -0.01095 0.00115 -0.00738 0.00738 0.00014 63 2PX 0.03183 0.00893 0.00203 -0.00203 -0.00149 64 2PY 0.04898 0.01401 0.01007 -0.03859 0.00101 65 2PZ -0.04898 -0.01401 -0.03859 0.01007 -0.00101 66 3S -0.01951 0.01247 -0.02192 0.02192 0.00066 67 3PX 0.01247 0.00851 -0.00460 0.00460 -0.00048 68 3PY 0.02192 0.00460 0.00184 -0.02684 0.00037 69 3PZ -0.02192 -0.00460 -0.02684 0.00184 -0.00037 70 4XX 0.00066 -0.00048 -0.00037 0.00037 -0.00001 71 4YY 0.00033 -0.00005 0.00075 -0.00045 -0.00003 72 4ZZ 0.00033 -0.00005 0.00045 -0.00075 -0.00003 73 4XY 0.00265 0.00060 0.00195 -0.00100 0.00002 74 4XZ -0.00265 -0.00060 -0.00100 0.00195 -0.00002 75 4YZ -0.00251 -0.00089 -0.00140 0.00140 0.00009 76 10 H 1S 0.04773 0.01548 0.01993 -0.01993 0.00017 77 2S 0.04008 0.01336 0.02184 -0.02184 0.00009 78 3PX -0.00069 -0.00044 -0.00056 0.00056 -0.00005 79 3PY -0.00043 -0.00016 -0.00009 -0.00026 0.00001 80 3PZ 0.00043 0.00016 -0.00026 -0.00009 -0.00001 81 11 H 1S -0.01645 -0.00349 0.00495 0.01464 0.00065 82 2S -0.00901 -0.00284 -0.00068 0.00887 0.00056 83 3PX -0.00005 0.00012 0.00020 0.00041 -0.00001 84 3PY 0.00034 0.00034 0.00034 -0.00011 0.00005 85 3PZ -0.00130 -0.00041 -0.00051 0.00056 -0.00001 86 12 H 1S -0.01645 -0.00349 -0.01464 -0.00495 0.00065 87 2S -0.00901 -0.00284 -0.00887 0.00068 0.00056 88 3PX -0.00005 0.00012 -0.00041 -0.00020 -0.00001 89 3PY 0.00130 0.00041 0.00056 -0.00051 0.00001 90 3PZ -0.00034 -0.00034 -0.00011 0.00034 -0.00005 91 13 C 1S 0.00375 0.00311 -0.00256 -0.00311 -0.00031 92 2S -0.01095 -0.00738 0.00115 0.00738 0.00052 93 2PX 0.04898 0.01007 0.01401 -0.03859 -0.00143 94 2PY 0.03183 0.00203 0.00893 -0.00203 0.00010 95 2PZ -0.04898 -0.03859 -0.01401 0.01007 0.00168 96 3S -0.01951 -0.02192 0.01247 0.02192 0.00033 97 3PX 0.02192 0.00184 0.00460 -0.02684 -0.00075 98 3PY 0.01247 -0.00460 0.00851 0.00460 -0.00005 99 3PZ -0.02192 -0.02684 -0.00460 0.00184 0.00045 100 4XX 0.00033 0.00075 -0.00005 -0.00045 -0.00002 101 4YY 0.00066 -0.00037 -0.00048 0.00037 -0.00003 102 4ZZ 0.00033 0.00045 -0.00005 -0.00075 0.00004 103 4XY 0.00265 0.00195 0.00060 -0.00100 -0.00006 104 4XZ -0.00251 -0.00140 -0.00089 0.00140 -0.00002 105 4YZ -0.00265 -0.00100 -0.00060 0.00195 0.00009 106 14 H 1S -0.01645 -0.01464 -0.00349 -0.00495 0.00015 107 2S -0.00901 -0.00887 -0.00284 0.00068 -0.00013 108 3PX 0.00130 0.00056 0.00041 -0.00051 -0.00005 109 3PY -0.00005 -0.00041 0.00012 -0.00020 0.00002 110 3PZ -0.00034 -0.00011 -0.00034 0.00034 0.00004 111 15 H 1S -0.01645 0.00495 -0.00349 0.01464 0.00008 112 2S -0.00901 -0.00068 -0.00284 0.00887 -0.00012 113 3PX 0.00034 0.00034 0.00034 -0.00011 -0.00002 114 3PY -0.00005 0.00020 0.00012 0.00041 0.00000 115 3PZ -0.00130 -0.00051 -0.00041 0.00056 0.00003 116 16 H 1S 0.04773 0.01993 0.01548 -0.01993 -0.00091 117 2S 0.04008 0.02184 0.01336 -0.02184 -0.00072 118 3PX -0.00043 -0.00009 -0.00016 -0.00026 0.00000 119 3PY -0.00069 -0.00056 -0.00044 0.00056 0.00003 120 3PZ 0.00043 -0.00026 0.00016 -0.00009 0.00000 121 17 P 1S 0.00357 0.00292 0.00292 -0.00292 0.00014 122 2S -0.01014 -0.01382 -0.01382 0.01382 -0.00096 123 2PX 0.03934 0.02104 0.02417 -0.02417 -0.00190 124 2PY 0.03934 0.02417 0.02104 -0.02417 0.00105 125 2PZ -0.03934 -0.02417 -0.02417 0.02104 -0.00105 126 3S -0.00085 0.03385 0.03385 -0.03385 0.00188 127 3PX -0.07886 -0.05642 -0.06019 0.06019 0.00399 128 3PY -0.07886 -0.06019 -0.05642 0.06019 -0.00119 129 3PZ 0.07886 0.06019 0.06019 -0.05642 0.00119 130 4S -0.03847 0.01020 0.01020 -0.01020 0.00105 131 4PX 0.01777 0.01111 -0.01353 0.01353 0.00085 132 4PY 0.01777 -0.01353 0.01111 0.01353 -0.00107 133 4PZ -0.01777 0.01353 0.01353 0.01111 0.00107 134 5XX 0.00139 -0.01154 0.00521 -0.00521 -0.00034 135 5YY 0.00139 0.00521 -0.01154 -0.00521 0.00012 136 5ZZ 0.00139 0.00521 0.00521 0.01154 0.00012 137 5XY 0.02500 0.00696 0.00696 -0.01764 -0.00023 138 5XZ -0.02500 -0.00696 -0.01764 0.00696 0.00023 139 5YZ -0.02500 -0.01764 -0.00696 0.00696 0.00048 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00024 0.00038 43 4XY -0.00002 0.00018 0.00087 44 4XZ -0.00018 0.00002 -0.00001 0.00087 45 4YZ 0.00002 0.00002 -0.00001 0.00001 0.00087 46 6 H 1S 0.00038 -0.00381 -0.00670 -0.00693 0.00670 47 2S 0.00087 -0.00186 -0.00522 -0.00476 0.00522 48 3PX -0.00004 -0.00020 -0.00022 -0.00024 -0.00010 49 3PY 0.00014 0.00014 0.00021 -0.00016 -0.00021 50 3PZ 0.00004 0.00010 -0.00010 0.00024 -0.00022 51 7 H 1S -0.00381 0.00038 0.00693 0.00670 0.00670 52 2S -0.00186 0.00087 0.00476 0.00522 0.00522 53 3PX -0.00020 -0.00004 0.00024 0.00022 -0.00010 54 3PY -0.00010 -0.00004 0.00024 -0.00010 0.00022 55 3PZ -0.00014 -0.00014 -0.00016 0.00021 0.00021 56 8 H 1S -0.00381 -0.00381 -0.00670 0.00670 -0.00693 57 2S -0.00186 -0.00186 -0.00522 0.00522 -0.00476 58 3PX 0.00014 0.00014 0.00021 -0.00021 -0.00016 59 3PY -0.00010 -0.00020 -0.00022 -0.00010 -0.00024 60 3PZ 0.00020 0.00010 -0.00010 -0.00022 0.00024 61 9 C 1S -0.00031 -0.00031 0.00048 -0.00048 0.00068 62 2S 0.00052 0.00052 -0.00104 0.00104 -0.00091 63 2PX 0.00010 0.00010 -0.00019 0.00019 -0.00121 64 2PY -0.00143 -0.00168 0.00213 -0.00206 0.00251 65 2PZ 0.00168 0.00143 -0.00206 0.00213 -0.00251 66 3S 0.00033 0.00033 -0.00265 0.00265 -0.00251 67 3PX -0.00005 -0.00005 -0.00060 0.00060 -0.00089 68 3PY -0.00075 -0.00045 0.00195 -0.00100 0.00140 69 3PZ 0.00045 0.00075 -0.00100 0.00195 -0.00140 70 4XX -0.00003 -0.00003 -0.00002 0.00002 0.00009 71 4YY -0.00002 0.00004 0.00006 -0.00009 -0.00002 72 4ZZ 0.00004 -0.00002 0.00009 -0.00006 -0.00002 73 4XY -0.00006 -0.00009 0.00013 -0.00006 0.00013 74 4XZ 0.00009 0.00006 -0.00006 0.00013 -0.00013 75 4YZ -0.00002 -0.00002 -0.00013 0.00013 0.00015 76 10 H 1S -0.00091 -0.00091 0.00142 -0.00142 0.00093 77 2S -0.00072 -0.00072 0.00168 -0.00168 0.00061 78 3PX 0.00003 0.00003 -0.00005 0.00005 -0.00003 79 3PY 0.00000 0.00000 0.00002 -0.00003 0.00001 80 3PZ 0.00000 0.00000 -0.00003 0.00002 -0.00001 81 11 H 1S 0.00008 0.00015 -0.00031 0.00052 0.00024 82 2S -0.00012 -0.00013 0.00010 0.00073 0.00052 83 3PX 0.00000 0.00002 -0.00002 0.00002 -0.00003 84 3PY -0.00002 -0.00004 0.00001 -0.00002 0.00004 85 3PZ 0.00003 0.00005 -0.00004 0.00005 -0.00005 86 12 H 1S 0.00015 0.00008 -0.00052 0.00031 0.00024 87 2S -0.00013 -0.00012 -0.00073 -0.00010 0.00052 88 3PX 0.00002 0.00000 -0.00002 0.00002 -0.00003 89 3PY -0.00005 -0.00003 0.00005 -0.00004 0.00005 90 3PZ 0.00004 0.00002 -0.00002 0.00001 -0.00004 91 13 C 1S -0.00005 -0.00031 0.00048 0.00068 -0.00048 92 2S 0.00014 0.00052 -0.00104 -0.00091 0.00104 93 2PX 0.00101 -0.00168 0.00213 0.00251 -0.00206 94 2PY -0.00149 0.00010 -0.00019 -0.00121 0.00019 95 2PZ -0.00101 0.00143 -0.00206 -0.00251 0.00213 96 3S 0.00066 0.00033 -0.00265 -0.00251 0.00265 97 3PX 0.00037 -0.00045 0.00195 0.00140 -0.00100 98 3PY -0.00048 -0.00005 -0.00060 -0.00089 0.00060 99 3PZ -0.00037 0.00075 -0.00100 -0.00140 0.00195 100 4XX -0.00003 0.00004 0.00006 -0.00002 -0.00009 101 4YY -0.00001 -0.00003 -0.00002 0.00009 0.00002 102 4ZZ -0.00003 -0.00002 0.00009 -0.00002 -0.00006 103 4XY 0.00002 -0.00009 0.00013 0.00013 -0.00006 104 4XZ 0.00009 -0.00002 -0.00013 0.00015 0.00013 105 4YZ -0.00002 0.00006 -0.00006 -0.00013 0.00013 106 14 H 1S 0.00065 0.00008 -0.00052 0.00024 0.00031 107 2S 0.00056 -0.00012 -0.00073 0.00052 -0.00010 108 3PX 0.00001 -0.00003 0.00005 0.00005 -0.00004 109 3PY -0.00001 0.00000 -0.00002 -0.00003 0.00002 110 3PZ -0.00005 0.00002 -0.00002 -0.00004 0.00001 111 15 H 1S 0.00065 0.00015 -0.00031 0.00024 0.00052 112 2S 0.00056 -0.00013 0.00010 0.00052 0.00073 113 3PX 0.00005 -0.00004 0.00001 0.00004 -0.00002 114 3PY -0.00001 0.00002 -0.00002 -0.00003 0.00002 115 3PZ -0.00001 0.00005 -0.00004 -0.00005 0.00005 116 16 H 1S 0.00017 -0.00091 0.00142 0.00093 -0.00142 117 2S 0.00009 -0.00072 0.00168 0.00061 -0.00168 118 3PX 0.00001 0.00000 0.00002 0.00001 -0.00003 119 3PY -0.00005 0.00003 -0.00005 -0.00003 0.00005 120 3PZ -0.00001 0.00000 -0.00003 -0.00001 0.00002 121 17 P 1S 0.00014 0.00014 0.00075 -0.00075 -0.00075 122 2S -0.00096 -0.00096 -0.00410 0.00410 0.00410 123 2PX 0.00105 0.00105 0.00174 -0.00174 -0.00366 124 2PY -0.00190 0.00105 0.00174 -0.00366 -0.00174 125 2PZ -0.00105 0.00190 -0.00366 0.00174 0.00174 126 3S 0.00188 0.00188 0.00928 -0.00928 -0.00928 127 3PX -0.00119 -0.00119 -0.00390 0.00390 0.00845 128 3PY 0.00399 -0.00119 -0.00390 0.00845 0.00390 129 3PZ 0.00119 -0.00399 0.00845 -0.00390 -0.00390 130 4S 0.00105 0.00105 0.00276 -0.00276 -0.00276 131 4PX -0.00107 -0.00107 -0.00145 0.00145 -0.00044 132 4PY 0.00085 -0.00107 -0.00145 -0.00044 0.00145 133 4PZ 0.00107 -0.00085 -0.00044 -0.00145 -0.00145 134 5XX 0.00012 0.00012 0.00026 -0.00026 0.00080 135 5YY -0.00034 0.00012 0.00026 0.00080 -0.00026 136 5ZZ 0.00012 -0.00034 -0.00080 -0.00026 -0.00026 137 5XY -0.00023 -0.00048 0.00207 -0.00019 -0.00019 138 5XZ 0.00048 0.00023 -0.00019 0.00207 0.00019 139 5YZ 0.00023 0.00023 -0.00019 0.00019 0.00207 46 47 48 49 50 46 6 H 1S 0.20910 47 2S 0.13572 0.09548 48 3PX 0.00540 0.00286 0.00028 49 3PY -0.00414 -0.00235 -0.00010 0.00026 50 3PZ -0.00540 -0.00286 -0.00015 0.00010 0.00028 51 7 H 1S -0.01752 -0.02619 -0.00244 -0.00350 -0.00291 52 2S -0.02619 -0.02206 -0.00268 -0.00186 -0.00113 53 3PX -0.00244 -0.00268 0.00000 -0.00008 -0.00006 54 3PY 0.00291 0.00113 0.00006 -0.00010 -0.00025 55 3PZ 0.00350 0.00186 0.00008 -0.00025 -0.00010 56 8 H 1S -0.01752 -0.02619 0.00291 -0.00350 0.00244 57 2S -0.02619 -0.02206 0.00113 -0.00186 0.00268 58 3PX -0.00350 -0.00186 -0.00010 0.00025 0.00008 59 3PY 0.00291 0.00113 0.00025 -0.00010 -0.00006 60 3PZ 0.00244 0.00268 -0.00006 0.00008 0.00000 61 9 C 1S 0.00239 -0.00116 0.00004 0.00003 -0.00004 62 2S -0.00332 0.00104 -0.00019 -0.00011 0.00024 63 2PX -0.00120 -0.00153 0.00004 -0.00051 0.00029 64 2PY 0.00382 0.01073 0.00033 0.00040 -0.00082 65 2PZ -0.00885 -0.00327 -0.00028 0.00003 0.00049 66 3S -0.01645 -0.00901 -0.00005 -0.00034 0.00130 67 3PX -0.00349 -0.00284 0.00012 -0.00034 0.00041 68 3PY -0.00495 0.00068 -0.00020 0.00034 -0.00051 69 3PZ -0.01464 -0.00887 -0.00041 -0.00011 0.00056 70 4XX 0.00065 0.00056 -0.00001 -0.00005 0.00001 71 4YY 0.00008 -0.00012 0.00000 0.00002 -0.00003 72 4ZZ 0.00015 -0.00013 0.00002 0.00004 -0.00005 73 4XY 0.00031 -0.00010 0.00002 0.00001 -0.00004 74 4XZ -0.00052 -0.00073 -0.00002 -0.00002 0.00005 75 4YZ 0.00024 0.00052 -0.00003 -0.00004 0.00005 76 10 H 1S 0.00272 0.00397 0.00025 0.00007 -0.00046 77 2S 0.00073 0.00067 0.00028 0.00037 -0.00054 78 3PX 0.00003 -0.00006 -0.00001 -0.00002 0.00002 79 3PY 0.00010 0.00004 0.00001 0.00002 -0.00002 80 3PZ 0.00006 0.00027 0.00000 -0.00001 0.00001 81 11 H 1S 0.00050 -0.00220 -0.00014 -0.00007 0.00015 82 2S -0.00220 -0.00406 -0.00018 -0.00017 0.00015 83 3PX -0.00014 -0.00018 -0.00001 -0.00001 0.00001 84 3PY 0.00007 0.00017 0.00001 0.00001 0.00000 85 3PZ -0.00015 -0.00015 -0.00001 0.00000 0.00001 86 12 H 1S -0.00093 0.00558 -0.00007 0.00021 -0.00009 87 2S 0.00558 0.00865 0.00013 -0.00003 -0.00008 88 3PX -0.00007 0.00013 0.00000 0.00001 0.00000 89 3PY -0.00009 -0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00021 -0.00003 0.00001 -0.00001 0.00000 91 13 C 1S -0.00688 -0.00593 0.00016 0.00023 -0.00016 92 2S 0.01145 0.01103 -0.00026 -0.00039 0.00026 93 2PX -0.02302 -0.03102 0.00063 0.00090 -0.00048 94 2PY 0.00746 0.01121 -0.00021 -0.00067 0.00021 95 2PZ 0.02302 0.03102 -0.00048 -0.00090 0.00063 96 3S 0.04773 0.04008 0.00043 -0.00069 -0.00043 97 3PX -0.01993 -0.02184 -0.00009 0.00056 -0.00026 98 3PY 0.01548 0.01336 0.00016 -0.00044 -0.00016 99 3PZ 0.01993 0.02184 -0.00026 -0.00056 -0.00009 100 4XX -0.00091 -0.00072 0.00000 0.00003 0.00000 101 4YY 0.00017 0.00009 -0.00001 -0.00005 0.00001 102 4ZZ -0.00091 -0.00072 0.00000 0.00003 0.00000 103 4XY -0.00142 -0.00168 0.00002 0.00005 -0.00003 104 4XZ 0.00093 0.00061 -0.00001 -0.00003 0.00001 105 4YZ 0.00142 0.00168 -0.00003 -0.00005 0.00002 106 14 H 1S 0.00272 0.00073 0.00006 0.00003 0.00010 107 2S 0.00397 0.00067 0.00027 -0.00006 0.00004 108 3PX -0.00046 -0.00054 0.00001 0.00002 -0.00002 109 3PY 0.00025 0.00028 0.00000 -0.00001 0.00001 110 3PZ 0.00007 0.00037 -0.00001 -0.00002 0.00002 111 15 H 1S 0.00272 0.00073 -0.00010 0.00003 -0.00006 112 2S 0.00397 0.00067 -0.00004 -0.00006 -0.00027 113 3PX -0.00007 -0.00037 0.00002 0.00002 -0.00001 114 3PY 0.00025 0.00028 -0.00001 -0.00001 0.00000 115 3PZ 0.00046 0.00054 -0.00002 -0.00002 0.00001 116 16 H 1S -0.01379 -0.01800 0.00028 0.00045 -0.00028 117 2S -0.01800 -0.01966 0.00028 0.00072 -0.00028 118 3PX -0.00028 -0.00028 0.00001 0.00002 0.00000 119 3PY 0.00045 0.00072 -0.00002 -0.00003 0.00002 120 3PZ 0.00028 0.00028 0.00000 -0.00002 0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 0.00029 -0.00001 122 2S 0.01281 0.01781 -0.00036 -0.00122 0.00036 123 2PX -0.00765 -0.01918 0.00072 0.00107 -0.00078 124 2PY -0.00929 -0.00789 0.00047 0.00097 -0.00047 125 2PZ 0.00765 0.01918 -0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03342 0.00118 0.00307 -0.00118 127 3PX 0.02445 0.04196 -0.00240 -0.00350 0.00288 128 3PY 0.02283 0.01867 -0.00134 -0.00240 0.00134 129 3PZ -0.02445 -0.04196 0.00288 0.00350 -0.00240 130 4S -0.02594 -0.01631 -0.00046 0.00178 0.00046 131 4PX -0.00503 -0.00240 0.00015 -0.00097 0.00102 132 4PY 0.03957 0.02695 0.00088 -0.00079 -0.00088 133 4PZ 0.00503 0.00240 0.00102 0.00097 0.00015 134 5XX 0.00774 0.00472 -0.00009 -0.00008 -0.00042 135 5YY -0.01285 -0.00799 -0.00031 -0.00002 0.00031 136 5ZZ 0.00774 0.00472 0.00042 -0.00008 0.00009 137 5XY -0.00804 -0.01051 0.00014 0.00033 -0.00058 138 5XZ -0.01317 -0.00841 -0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01051 -0.00058 -0.00033 0.00014 51 52 53 54 55 51 7 H 1S 0.20910 52 2S 0.13572 0.09548 53 3PX 0.00540 0.00286 0.00028 54 3PY 0.00540 0.00286 0.00015 0.00028 55 3PZ 0.00414 0.00235 0.00010 0.00010 0.00026 56 8 H 1S -0.01752 -0.02619 0.00291 -0.00244 0.00350 57 2S -0.02619 -0.02206 0.00113 -0.00268 0.00186 58 3PX -0.00350 -0.00186 -0.00010 -0.00008 -0.00025 59 3PY -0.00244 -0.00268 0.00006 0.00000 0.00008 60 3PZ -0.00291 -0.00113 -0.00025 -0.00006 -0.00010 61 9 C 1S 0.00239 -0.00116 0.00004 0.00004 -0.00003 62 2S -0.00332 0.00104 -0.00019 -0.00024 0.00011 63 2PX -0.00120 -0.00153 0.00004 -0.00029 0.00051 64 2PY 0.00885 0.00327 0.00028 0.00049 0.00003 65 2PZ -0.00382 -0.01073 -0.00033 -0.00082 0.00040 66 3S -0.01645 -0.00901 -0.00005 -0.00130 0.00034 67 3PX -0.00349 -0.00284 0.00012 -0.00041 0.00034 68 3PY 0.01464 0.00887 0.00041 0.00056 -0.00011 69 3PZ 0.00495 -0.00068 0.00020 -0.00051 0.00034 70 4XX 0.00065 0.00056 -0.00001 -0.00001 0.00005 71 4YY 0.00015 -0.00013 0.00002 0.00005 -0.00004 72 4ZZ 0.00008 -0.00012 0.00000 0.00003 -0.00002 73 4XY 0.00052 0.00073 0.00002 0.00005 -0.00002 74 4XZ -0.00031 0.00010 -0.00002 -0.00004 0.00001 75 4YZ 0.00024 0.00052 -0.00003 -0.00005 0.00004 76 10 H 1S 0.00272 0.00397 0.00025 0.00046 -0.00007 77 2S 0.00073 0.00067 0.00028 0.00054 -0.00037 78 3PX 0.00003 -0.00006 -0.00001 -0.00002 0.00002 79 3PY -0.00006 -0.00027 0.00000 0.00001 -0.00001 80 3PZ -0.00010 -0.00004 -0.00001 -0.00002 0.00002 81 11 H 1S -0.00093 0.00558 -0.00007 0.00009 -0.00021 82 2S 0.00558 0.00865 0.00013 0.00008 0.00003 83 3PX -0.00007 0.00013 0.00000 0.00000 -0.00001 84 3PY -0.00021 0.00003 -0.00001 0.00000 -0.00001 85 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 86 12 H 1S 0.00050 -0.00220 -0.00014 -0.00015 0.00007 87 2S -0.00220 -0.00406 -0.00018 -0.00015 0.00017 88 3PX -0.00014 -0.00018 -0.00001 -0.00001 0.00001 89 3PY 0.00015 0.00015 0.00001 0.00001 0.00000 90 3PZ -0.00007 -0.00017 -0.00001 0.00000 0.00001 91 13 C 1S 0.00239 -0.00116 0.00004 0.00004 -0.00003 92 2S -0.00332 0.00104 -0.00024 -0.00019 0.00011 93 2PX 0.00885 0.00327 0.00049 0.00028 0.00003 94 2PY -0.00120 -0.00153 -0.00029 0.00004 0.00051 95 2PZ -0.00382 -0.01073 -0.00082 -0.00033 0.00040 96 3S -0.01645 -0.00901 -0.00130 -0.00005 0.00034 97 3PX 0.01464 0.00887 0.00056 0.00041 -0.00011 98 3PY -0.00349 -0.00284 -0.00041 0.00012 0.00034 99 3PZ 0.00495 -0.00068 -0.00051 0.00020 0.00034 100 4XX 0.00015 -0.00013 0.00005 0.00002 -0.00004 101 4YY 0.00065 0.00056 -0.00001 -0.00001 0.00005 102 4ZZ 0.00008 -0.00012 0.00003 0.00000 -0.00002 103 4XY 0.00052 0.00073 0.00005 0.00002 -0.00002 104 4XZ 0.00024 0.00052 -0.00005 -0.00003 0.00004 105 4YZ -0.00031 0.00010 -0.00004 -0.00002 0.00001 106 14 H 1S 0.00050 -0.00220 -0.00015 -0.00014 0.00007 107 2S -0.00220 -0.00406 -0.00015 -0.00018 0.00017 108 3PX 0.00015 0.00015 0.00001 0.00001 0.00000 109 3PY -0.00014 -0.00018 -0.00001 -0.00001 0.00001 110 3PZ -0.00007 -0.00017 0.00000 -0.00001 0.00001 111 15 H 1S -0.00093 0.00558 0.00009 -0.00007 -0.00021 112 2S 0.00558 0.00865 0.00008 0.00013 0.00003 113 3PX -0.00021 0.00003 0.00000 -0.00001 -0.00001 114 3PY -0.00007 0.00013 0.00000 0.00000 -0.00001 115 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 116 16 H 1S 0.00272 0.00397 0.00046 0.00025 -0.00007 117 2S 0.00073 0.00067 0.00054 0.00028 -0.00037 118 3PX -0.00006 -0.00027 0.00001 0.00000 -0.00001 119 3PY 0.00003 -0.00006 -0.00002 -0.00001 0.00002 120 3PZ -0.00010 -0.00004 -0.00002 -0.00001 0.00002 121 17 P 1S -0.00308 -0.00481 0.00001 0.00001 -0.00029 122 2S 0.01281 0.01781 -0.00036 -0.00036 0.00122 123 2PX -0.00765 -0.01918 0.00072 0.00078 -0.00107 124 2PY -0.00765 -0.01918 0.00078 0.00072 -0.00107 125 2PZ 0.00929 0.00789 -0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03342 0.00118 0.00118 -0.00307 127 3PX 0.02445 0.04196 -0.00240 -0.00288 0.00350 128 3PY 0.02445 0.04196 -0.00288 -0.00240 0.00350 129 3PZ -0.02283 -0.01867 0.00134 0.00134 -0.00240 130 4S -0.02594 -0.01631 -0.00046 -0.00046 -0.00178 131 4PX -0.00503 -0.00240 0.00015 -0.00102 0.00097 132 4PY -0.00503 -0.00240 -0.00102 0.00015 0.00097 133 4PZ -0.03957 -0.02695 -0.00088 -0.00088 -0.00079 134 5XX 0.00774 0.00472 -0.00009 0.00042 0.00008 135 5YY 0.00774 0.00472 0.00042 -0.00009 0.00008 136 5ZZ -0.01285 -0.00799 -0.00031 -0.00031 0.00002 137 5XY 0.01317 0.00841 0.00069 0.00069 -0.00018 138 5XZ 0.00804 0.01051 -0.00014 -0.00058 0.00033 139 5YZ 0.00804 0.01051 -0.00058 -0.00014 0.00033 56 57 58 59 60 56 8 H 1S 0.20910 57 2S 0.13572 0.09548 58 3PX -0.00414 -0.00235 0.00026 59 3PY 0.00540 0.00286 -0.00010 0.00028 60 3PZ -0.00540 -0.00286 0.00010 -0.00015 0.00028 61 9 C 1S -0.00688 -0.00593 0.00023 0.00016 -0.00016 62 2S 0.01145 0.01103 -0.00039 -0.00026 0.00026 63 2PX 0.00746 0.01121 -0.00067 -0.00021 0.00021 64 2PY -0.02302 -0.03102 0.00090 0.00063 -0.00048 65 2PZ 0.02302 0.03102 -0.00090 -0.00048 0.00063 66 3S 0.04773 0.04008 -0.00069 0.00043 -0.00043 67 3PX 0.01548 0.01336 -0.00044 0.00016 -0.00016 68 3PY -0.01993 -0.02184 0.00056 -0.00009 -0.00026 69 3PZ 0.01993 0.02184 -0.00056 -0.00026 -0.00009 70 4XX 0.00017 0.00009 -0.00005 -0.00001 0.00001 71 4YY -0.00091 -0.00072 0.00003 0.00000 0.00000 72 4ZZ -0.00091 -0.00072 0.00003 0.00000 0.00000 73 4XY -0.00142 -0.00168 0.00005 0.00002 -0.00003 74 4XZ 0.00142 0.00168 -0.00005 -0.00003 0.00002 75 4YZ 0.00093 0.00061 -0.00003 -0.00001 0.00001 76 10 H 1S -0.01379 -0.01800 0.00045 0.00028 -0.00028 77 2S -0.01800 -0.01966 0.00072 0.00028 -0.00028 78 3PX 0.00045 0.00072 -0.00003 -0.00002 0.00002 79 3PY -0.00028 -0.00028 0.00002 0.00001 0.00000 80 3PZ 0.00028 0.00028 -0.00002 0.00000 0.00001 81 11 H 1S 0.00272 0.00073 0.00003 -0.00010 -0.00006 82 2S 0.00397 0.00067 -0.00006 -0.00004 -0.00027 83 3PX 0.00025 0.00028 -0.00001 -0.00001 0.00000 84 3PY -0.00007 -0.00037 0.00002 0.00002 -0.00001 85 3PZ 0.00046 0.00054 -0.00002 -0.00002 0.00001 86 12 H 1S 0.00272 0.00073 0.00003 0.00006 0.00010 87 2S 0.00397 0.00067 -0.00006 0.00027 0.00004 88 3PX 0.00025 0.00028 -0.00001 0.00000 0.00001 89 3PY -0.00046 -0.00054 0.00002 0.00001 -0.00002 90 3PZ 0.00007 0.00037 -0.00002 -0.00001 0.00002 91 13 C 1S 0.00239 -0.00116 0.00003 0.00004 -0.00004 92 2S -0.00332 0.00104 -0.00011 -0.00019 0.00024 93 2PX 0.00382 0.01073 0.00040 0.00033 -0.00082 94 2PY -0.00120 -0.00153 -0.00051 0.00004 0.00029 95 2PZ -0.00885 -0.00327 0.00003 -0.00028 0.00049 96 3S -0.01645 -0.00901 -0.00034 -0.00005 0.00130 97 3PX -0.00495 0.00068 0.00034 -0.00020 -0.00051 98 3PY -0.00349 -0.00284 -0.00034 0.00012 0.00041 99 3PZ -0.01464 -0.00887 -0.00011 -0.00041 0.00056 100 4XX 0.00008 -0.00012 0.00002 0.00000 -0.00003 101 4YY 0.00065 0.00056 -0.00005 -0.00001 0.00001 102 4ZZ 0.00015 -0.00013 0.00004 0.00002 -0.00005 103 4XY 0.00031 -0.00010 0.00001 0.00002 -0.00004 104 4XZ 0.00024 0.00052 -0.00004 -0.00003 0.00005 105 4YZ -0.00052 -0.00073 -0.00002 -0.00002 0.00005 106 14 H 1S -0.00093 0.00558 0.00021 -0.00007 -0.00009 107 2S 0.00558 0.00865 -0.00003 0.00013 -0.00008 108 3PX -0.00009 -0.00008 0.00000 0.00000 0.00000 109 3PY -0.00007 0.00013 0.00001 0.00000 0.00000 110 3PZ 0.00021 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S 0.00050 -0.00220 -0.00007 -0.00014 0.00015 112 2S -0.00220 -0.00406 -0.00017 -0.00018 0.00015 113 3PX 0.00007 0.00017 0.00001 0.00001 0.00000 114 3PY -0.00014 -0.00018 -0.00001 -0.00001 0.00001 115 3PZ -0.00015 -0.00015 0.00000 -0.00001 0.00001 116 16 H 1S 0.00272 0.00397 0.00007 0.00025 -0.00046 117 2S 0.00073 0.00067 0.00037 0.00028 -0.00054 118 3PX 0.00010 0.00004 0.00002 0.00001 -0.00002 119 3PY 0.00003 -0.00006 -0.00002 -0.00001 0.00002 120 3PZ 0.00006 0.00027 -0.00001 0.00000 0.00001 121 17 P 1S -0.00308 -0.00481 0.00029 0.00001 -0.00001 122 2S 0.01281 0.01781 -0.00122 -0.00036 0.00036 123 2PX -0.00929 -0.00789 0.00097 0.00047 -0.00047 124 2PY -0.00765 -0.01918 0.00107 0.00072 -0.00078 125 2PZ 0.00765 0.01918 -0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03342 0.00307 0.00118 -0.00118 127 3PX 0.02283 0.01867 -0.00240 -0.00134 0.00134 128 3PY 0.02445 0.04196 -0.00350 -0.00240 0.00288 129 3PZ -0.02445 -0.04196 0.00350 0.00288 -0.00240 130 4S -0.02594 -0.01631 0.00178 -0.00046 0.00046 131 4PX 0.03957 0.02695 -0.00079 0.00088 -0.00088 132 4PY -0.00503 -0.00240 -0.00097 0.00015 0.00102 133 4PZ 0.00503 0.00240 0.00097 0.00102 0.00015 134 5XX -0.01285 -0.00799 -0.00002 -0.00031 0.00031 135 5YY 0.00774 0.00472 -0.00008 -0.00009 -0.00042 136 5ZZ 0.00774 0.00472 -0.00008 0.00042 0.00009 137 5XY -0.00804 -0.01051 0.00033 0.00014 -0.00058 138 5XZ 0.00804 0.01051 -0.00033 -0.00058 0.00014 139 5YZ -0.01317 -0.00841 -0.00018 -0.00069 0.00069 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.05465 0.30132 63 2PX 0.00424 -0.00788 0.39848 64 2PY -0.00424 0.00788 0.01576 0.39848 65 2PZ 0.00424 -0.00788 -0.01576 0.01576 0.39848 66 3S -0.18914 0.29760 0.01082 -0.01082 0.01082 67 3PX -0.00697 0.00829 0.18840 0.01039 -0.01039 68 3PY 0.00697 -0.00829 0.01039 0.18840 0.01039 69 3PZ -0.00697 0.00829 -0.01039 0.01039 0.18840 70 4XX -0.01492 -0.00666 0.00488 0.00103 -0.00103 71 4YY -0.01492 -0.00666 -0.00103 -0.00488 -0.00103 72 4ZZ -0.01492 -0.00666 -0.00103 0.00103 0.00488 73 4XY 0.00043 -0.00017 0.00024 -0.00024 -0.01793 74 4XZ -0.00043 0.00017 -0.00024 -0.01793 -0.00024 75 4YZ 0.00043 -0.00017 -0.01793 -0.00024 0.00024 76 10 H 1S -0.05684 0.10898 0.15428 0.15168 -0.15168 77 2S -0.01377 0.03383 0.10372 0.11352 -0.11352 78 3PX 0.00333 -0.00575 0.00377 -0.00458 0.00458 79 3PY 0.00343 -0.00613 -0.00532 0.00191 0.00534 80 3PZ -0.00343 0.00613 0.00532 0.00534 0.00191 81 11 H 1S -0.05684 0.10898 -0.15168 -0.15428 -0.15168 82 2S -0.01377 0.03383 -0.11352 -0.10372 -0.11352 83 3PX -0.00343 0.00613 0.00191 -0.00532 -0.00534 84 3PY -0.00333 0.00575 -0.00458 0.00377 -0.00458 85 3PZ -0.00343 0.00613 -0.00534 -0.00532 0.00191 86 12 H 1S -0.05684 0.10898 -0.15168 0.15168 0.15428 87 2S -0.01377 0.03383 -0.11352 0.11352 0.10372 88 3PX -0.00343 0.00613 0.00191 0.00534 0.00532 89 3PY 0.00343 -0.00613 0.00534 0.00191 -0.00532 90 3PZ 0.00333 -0.00575 0.00458 -0.00458 0.00377 91 13 C 1S -0.00213 0.00488 0.00920 -0.00920 -0.00107 92 2S 0.00488 -0.00949 -0.01745 0.01745 -0.00149 93 2PX -0.00920 0.01745 0.02824 -0.03832 0.00798 94 2PY 0.00920 -0.01745 -0.03832 0.02824 -0.00798 95 2PZ -0.00107 -0.00149 -0.00798 0.00798 -0.00246 96 3S 0.00375 -0.01095 -0.04898 0.04898 0.03183 97 3PX -0.00311 0.00738 0.01007 -0.03859 -0.00203 98 3PY 0.00311 -0.00738 -0.03859 0.01007 0.00203 99 3PZ -0.00256 0.00115 -0.01401 0.01401 0.00893 100 4XX -0.00031 0.00052 0.00143 -0.00168 0.00010 101 4YY -0.00031 0.00052 0.00168 -0.00143 0.00010 102 4ZZ -0.00005 0.00014 -0.00101 0.00101 -0.00149 103 4XY 0.00068 -0.00091 -0.00251 0.00251 -0.00121 104 4XZ -0.00048 0.00104 0.00213 -0.00206 0.00019 105 4YZ 0.00048 -0.00104 -0.00206 0.00213 -0.00019 106 14 H 1S -0.00688 0.01145 0.02302 -0.02302 0.00746 107 2S -0.00593 0.01103 0.03102 -0.03102 0.01121 108 3PX -0.00016 0.00026 0.00063 -0.00048 0.00021 109 3PY 0.00016 -0.00026 -0.00048 0.00063 -0.00021 110 3PZ 0.00023 -0.00039 -0.00090 0.00090 -0.00067 111 15 H 1S 0.00239 -0.00332 -0.00382 0.00885 -0.00120 112 2S -0.00116 0.00104 -0.01073 0.00327 -0.00153 113 3PX -0.00003 0.00011 0.00040 0.00003 0.00051 114 3PY 0.00004 -0.00024 -0.00082 0.00049 -0.00029 115 3PZ 0.00004 -0.00019 -0.00033 0.00028 0.00004 116 16 H 1S 0.00239 -0.00332 -0.00885 0.00382 -0.00120 117 2S -0.00116 0.00104 -0.00327 0.01073 -0.00153 118 3PX -0.00004 0.00024 0.00049 -0.00082 0.00029 119 3PY 0.00003 -0.00011 0.00003 0.00040 -0.00051 120 3PZ 0.00004 -0.00019 -0.00028 0.00033 0.00004 121 17 P 1S -0.00233 0.00377 0.01137 -0.01137 0.01137 122 2S 0.01052 -0.01727 -0.05049 0.05049 -0.05049 123 2PX -0.01476 0.02772 0.04050 -0.05163 0.05163 124 2PY 0.01476 -0.02772 -0.05163 0.04050 -0.05163 125 2PZ -0.01476 0.02772 0.05163 -0.05163 0.04050 126 3S -0.01631 0.02114 0.11121 -0.11121 0.11121 127 3PX 0.03311 -0.06583 -0.11015 0.13035 -0.13035 128 3PY -0.03311 0.06583 0.13035 -0.11015 0.13035 129 3PZ 0.03311 -0.06583 -0.13035 0.13035 -0.11015 130 4S 0.03149 -0.03141 0.03785 -0.03785 0.03785 131 4PX -0.00688 0.00707 0.02341 0.04040 -0.04040 132 4PY 0.00688 -0.00707 0.04040 0.02341 0.04040 133 4PZ -0.00688 0.00707 -0.04040 0.04040 0.02341 134 5XX -0.00077 0.00111 -0.02047 -0.00833 0.00833 135 5YY -0.00077 0.00111 0.00833 0.02047 0.00833 136 5ZZ -0.00077 0.00111 0.00833 -0.00833 -0.02047 137 5XY 0.00896 -0.01710 -0.00991 0.00991 -0.03530 138 5XZ -0.00896 0.01710 0.00991 -0.03530 0.00991 139 5YZ 0.00896 -0.01710 -0.03530 0.00991 -0.00991 66 67 68 69 70 66 3S 0.32710 67 3PX 0.02309 0.09283 68 3PY -0.02309 0.00477 0.09283 69 3PZ 0.02309 -0.00477 0.00477 0.09283 70 4XX -0.00574 0.00197 0.00081 -0.00081 0.00038 71 4YY -0.00574 -0.00081 -0.00197 -0.00081 0.00024 72 4ZZ -0.00574 -0.00081 0.00081 0.00197 0.00024 73 4XY -0.00090 0.00031 -0.00031 -0.00840 0.00002 74 4XZ 0.00090 -0.00031 -0.00840 -0.00031 -0.00002 75 4YZ -0.00090 -0.00840 -0.00031 0.00031 -0.00018 76 10 H 1S 0.10276 0.07936 0.06733 -0.06733 0.00038 77 2S 0.02820 0.05145 0.05179 -0.05179 0.00087 78 3PX -0.00533 0.00143 -0.00186 0.00186 0.00014 79 3PY -0.00630 -0.00276 0.00115 0.00231 0.00004 80 3PZ 0.00630 0.00276 0.00231 0.00115 -0.00004 81 11 H 1S 0.10276 -0.06733 -0.07936 -0.06733 -0.00381 82 2S 0.02820 -0.05179 -0.05145 -0.05179 -0.00186 83 3PX 0.00630 0.00115 -0.00276 -0.00231 -0.00010 84 3PY 0.00533 -0.00186 0.00143 -0.00186 -0.00014 85 3PZ 0.00630 -0.00231 -0.00276 0.00115 -0.00020 86 12 H 1S 0.10276 -0.06733 0.06733 0.07936 -0.00381 87 2S 0.02820 -0.05179 0.05179 0.05145 -0.00186 88 3PX 0.00630 0.00115 0.00231 0.00276 -0.00010 89 3PY -0.00630 0.00231 0.00115 -0.00276 0.00020 90 3PZ -0.00533 0.00186 -0.00186 0.00143 0.00014 91 13 C 1S 0.00375 0.00311 -0.00311 -0.00256 -0.00031 92 2S -0.01095 -0.00738 0.00738 0.00115 0.00052 93 2PX 0.04898 0.01007 -0.03859 0.01401 -0.00143 94 2PY -0.04898 -0.03859 0.01007 -0.01401 0.00168 95 2PZ 0.03183 0.00203 -0.00203 0.00893 0.00010 96 3S -0.01951 -0.02192 0.02192 0.01247 0.00033 97 3PX 0.02192 0.00184 -0.02684 0.00460 -0.00075 98 3PY -0.02192 -0.02684 0.00184 -0.00460 0.00045 99 3PZ 0.01247 -0.00460 0.00460 0.00851 -0.00005 100 4XX 0.00033 0.00075 -0.00045 -0.00005 -0.00002 101 4YY 0.00033 0.00045 -0.00075 -0.00005 0.00004 102 4ZZ 0.00066 -0.00037 0.00037 -0.00048 -0.00003 103 4XY -0.00251 -0.00140 0.00140 -0.00089 -0.00002 104 4XZ 0.00265 0.00195 -0.00100 0.00060 -0.00006 105 4YZ -0.00265 -0.00100 0.00195 -0.00060 0.00009 106 14 H 1S 0.04773 0.01993 -0.01993 0.01548 -0.00091 107 2S 0.04008 0.02184 -0.02184 0.01336 -0.00072 108 3PX -0.00043 -0.00009 -0.00026 -0.00016 0.00000 109 3PY 0.00043 -0.00026 -0.00009 0.00016 0.00000 110 3PZ -0.00069 -0.00056 0.00056 -0.00044 0.00003 111 15 H 1S -0.01645 0.00495 0.01464 -0.00349 0.00008 112 2S -0.00901 -0.00068 0.00887 -0.00284 -0.00012 113 3PX 0.00034 0.00034 -0.00011 0.00034 -0.00002 114 3PY -0.00130 -0.00051 0.00056 -0.00041 0.00003 115 3PZ -0.00005 0.00020 0.00041 0.00012 0.00000 116 16 H 1S -0.01645 -0.01464 -0.00495 -0.00349 0.00015 117 2S -0.00901 -0.00887 0.00068 -0.00284 -0.00013 118 3PX 0.00130 0.00056 -0.00051 0.00041 -0.00005 119 3PY -0.00034 -0.00011 0.00034 -0.00034 0.00004 120 3PZ -0.00005 -0.00041 -0.00020 0.00012 0.00002 121 17 P 1S 0.00357 0.00292 -0.00292 0.00292 0.00014 122 2S -0.01014 -0.01382 0.01382 -0.01382 -0.00096 123 2PX 0.03934 0.02104 -0.02417 0.02417 -0.00190 124 2PY -0.03934 -0.02417 0.02104 -0.02417 -0.00105 125 2PZ 0.03934 0.02417 -0.02417 0.02104 0.00105 126 3S -0.00085 0.03385 -0.03385 0.03385 0.00188 127 3PX -0.07886 -0.05642 0.06019 -0.06019 0.00399 128 3PY 0.07886 0.06019 -0.05642 0.06019 0.00119 129 3PZ -0.07886 -0.06019 0.06019 -0.05642 -0.00119 130 4S -0.03847 0.01020 -0.01020 0.01020 0.00105 131 4PX 0.01777 0.01111 0.01353 -0.01353 0.00085 132 4PY -0.01777 0.01353 0.01111 0.01353 0.00107 133 4PZ 0.01777 -0.01353 0.01353 0.01111 -0.00107 134 5XX 0.00139 -0.01154 -0.00521 0.00521 -0.00034 135 5YY 0.00139 0.00521 0.01154 0.00521 0.00012 136 5ZZ 0.00139 0.00521 -0.00521 -0.01154 0.00012 137 5XY -0.02500 -0.00696 0.00696 -0.01764 0.00023 138 5XZ 0.02500 0.00696 -0.01764 0.00696 -0.00023 139 5YZ -0.02500 -0.01764 0.00696 -0.00696 0.00048 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00024 0.00038 73 4XY 0.00002 -0.00018 0.00087 74 4XZ 0.00018 -0.00002 -0.00001 0.00087 75 4YZ 0.00002 0.00002 0.00001 -0.00001 0.00087 76 10 H 1S -0.00381 -0.00381 0.00670 -0.00670 -0.00693 77 2S -0.00186 -0.00186 0.00522 -0.00522 -0.00476 78 3PX 0.00014 0.00014 -0.00021 0.00021 -0.00016 79 3PY 0.00010 0.00020 -0.00022 -0.00010 0.00024 80 3PZ -0.00020 -0.00010 -0.00010 -0.00022 -0.00024 81 11 H 1S 0.00038 -0.00381 0.00670 0.00693 0.00670 82 2S 0.00087 -0.00186 0.00522 0.00476 0.00522 83 3PX -0.00004 -0.00020 0.00022 0.00024 -0.00010 84 3PY -0.00014 -0.00014 0.00021 -0.00016 0.00021 85 3PZ -0.00004 -0.00010 -0.00010 0.00024 0.00022 86 12 H 1S -0.00381 0.00038 -0.00693 -0.00670 0.00670 87 2S -0.00186 0.00087 -0.00476 -0.00522 0.00522 88 3PX -0.00020 -0.00004 -0.00024 -0.00022 -0.00010 89 3PY 0.00010 0.00004 0.00024 -0.00010 -0.00022 90 3PZ 0.00014 0.00014 -0.00016 0.00021 -0.00021 91 13 C 1S -0.00031 -0.00005 0.00068 0.00048 -0.00048 92 2S 0.00052 0.00014 -0.00091 -0.00104 0.00104 93 2PX -0.00168 0.00101 0.00251 0.00213 -0.00206 94 2PY 0.00143 -0.00101 -0.00251 -0.00206 0.00213 95 2PZ 0.00010 -0.00149 -0.00121 -0.00019 0.00019 96 3S 0.00033 0.00066 -0.00251 -0.00265 0.00265 97 3PX -0.00045 0.00037 0.00140 0.00195 -0.00100 98 3PY 0.00075 -0.00037 -0.00140 -0.00100 0.00195 99 3PZ -0.00005 -0.00048 -0.00089 -0.00060 0.00060 100 4XX 0.00004 -0.00003 -0.00002 0.00006 -0.00009 101 4YY -0.00002 -0.00003 -0.00002 0.00009 -0.00006 102 4ZZ -0.00003 -0.00001 0.00009 -0.00002 0.00002 103 4XY -0.00002 0.00009 0.00015 -0.00013 0.00013 104 4XZ -0.00009 0.00002 0.00013 0.00013 -0.00006 105 4YZ 0.00006 -0.00002 -0.00013 -0.00006 0.00013 106 14 H 1S -0.00091 0.00017 0.00093 0.00142 -0.00142 107 2S -0.00072 0.00009 0.00061 0.00168 -0.00168 108 3PX 0.00000 0.00001 0.00001 0.00002 -0.00003 109 3PY 0.00000 -0.00001 -0.00001 -0.00003 0.00002 110 3PZ 0.00003 -0.00005 -0.00003 -0.00005 0.00005 111 15 H 1S 0.00015 0.00065 0.00024 -0.00031 0.00052 112 2S -0.00013 0.00056 0.00052 0.00010 0.00073 113 3PX -0.00004 0.00005 0.00004 0.00001 -0.00002 114 3PY 0.00005 -0.00001 -0.00005 -0.00004 0.00005 115 3PZ 0.00002 -0.00001 -0.00003 -0.00002 0.00002 116 16 H 1S 0.00008 0.00065 0.00024 -0.00052 0.00031 117 2S -0.00012 0.00056 0.00052 -0.00073 -0.00010 118 3PX -0.00003 0.00001 0.00005 0.00005 -0.00004 119 3PY 0.00002 -0.00005 -0.00004 -0.00002 0.00001 120 3PZ 0.00000 -0.00001 -0.00003 -0.00002 0.00002 121 17 P 1S 0.00014 0.00014 -0.00075 0.00075 -0.00075 122 2S -0.00096 -0.00096 0.00410 -0.00410 0.00410 123 2PX 0.00105 0.00105 -0.00174 0.00174 -0.00366 124 2PY 0.00190 -0.00105 0.00174 -0.00366 0.00174 125 2PZ 0.00105 -0.00190 -0.00366 0.00174 -0.00174 126 3S 0.00188 0.00188 -0.00928 0.00928 -0.00928 127 3PX -0.00119 -0.00119 0.00390 -0.00390 0.00845 128 3PY -0.00399 0.00119 -0.00390 0.00845 -0.00390 129 3PZ -0.00119 0.00399 0.00845 -0.00390 0.00390 130 4S 0.00105 0.00105 -0.00276 0.00276 -0.00276 131 4PX -0.00107 -0.00107 0.00145 -0.00145 -0.00044 132 4PY -0.00085 0.00107 -0.00145 -0.00044 -0.00145 133 4PZ -0.00107 0.00085 -0.00044 -0.00145 0.00145 134 5XX 0.00012 0.00012 -0.00026 0.00026 0.00080 135 5YY -0.00034 0.00012 -0.00026 -0.00080 -0.00026 136 5ZZ 0.00012 -0.00034 0.00080 0.00026 -0.00026 137 5XY 0.00023 0.00048 0.00207 -0.00019 0.00019 138 5XZ -0.00048 -0.00023 -0.00019 0.00207 -0.00019 139 5YZ 0.00023 0.00023 0.00019 -0.00019 0.00207 76 77 78 79 80 76 10 H 1S 0.20910 77 2S 0.13572 0.09548 78 3PX -0.00414 -0.00235 0.00026 79 3PY -0.00540 -0.00286 0.00010 0.00028 80 3PZ 0.00540 0.00286 -0.00010 -0.00015 0.00028 81 11 H 1S -0.01752 -0.02619 -0.00350 -0.00291 -0.00244 82 2S -0.02619 -0.02206 -0.00186 -0.00113 -0.00268 83 3PX 0.00291 0.00113 -0.00010 -0.00025 0.00006 84 3PY 0.00350 0.00186 -0.00025 -0.00010 0.00008 85 3PZ -0.00244 -0.00268 -0.00008 -0.00006 0.00000 86 12 H 1S -0.01752 -0.02619 -0.00350 0.00244 0.00291 87 2S -0.02619 -0.02206 -0.00186 0.00268 0.00113 88 3PX 0.00291 0.00113 -0.00010 -0.00006 0.00025 89 3PY 0.00244 0.00268 0.00008 0.00000 -0.00006 90 3PZ -0.00350 -0.00186 0.00025 0.00008 -0.00010 91 13 C 1S 0.00239 -0.00116 0.00003 -0.00004 0.00004 92 2S -0.00332 0.00104 -0.00011 0.00024 -0.00019 93 2PX 0.00382 0.01073 0.00040 -0.00082 0.00033 94 2PY -0.00885 -0.00327 0.00003 0.00049 -0.00028 95 2PZ -0.00120 -0.00153 -0.00051 0.00029 0.00004 96 3S -0.01645 -0.00901 -0.00034 0.00130 -0.00005 97 3PX -0.00495 0.00068 0.00034 -0.00051 -0.00020 98 3PY -0.01464 -0.00887 -0.00011 0.00056 -0.00041 99 3PZ -0.00349 -0.00284 -0.00034 0.00041 0.00012 100 4XX 0.00008 -0.00012 0.00002 -0.00003 0.00000 101 4YY 0.00015 -0.00013 0.00004 -0.00005 0.00002 102 4ZZ 0.00065 0.00056 -0.00005 0.00001 -0.00001 103 4XY 0.00024 0.00052 -0.00004 0.00005 -0.00003 104 4XZ 0.00031 -0.00010 0.00001 -0.00004 0.00002 105 4YZ -0.00052 -0.00073 -0.00002 0.00005 -0.00002 106 14 H 1S 0.00272 0.00397 0.00007 -0.00046 0.00025 107 2S 0.00073 0.00067 0.00037 -0.00054 0.00028 108 3PX 0.00010 0.00004 0.00002 -0.00002 0.00001 109 3PY 0.00006 0.00027 -0.00001 0.00001 0.00000 110 3PZ 0.00003 -0.00006 -0.00002 0.00002 -0.00001 111 15 H 1S 0.00050 -0.00220 -0.00007 0.00015 -0.00014 112 2S -0.00220 -0.00406 -0.00017 0.00015 -0.00018 113 3PX 0.00007 0.00017 0.00001 0.00000 0.00001 114 3PY -0.00015 -0.00015 0.00000 0.00001 -0.00001 115 3PZ -0.00014 -0.00018 -0.00001 0.00001 -0.00001 116 16 H 1S -0.00093 0.00558 0.00021 -0.00009 -0.00007 117 2S 0.00558 0.00865 -0.00003 -0.00008 0.00013 118 3PX -0.00009 -0.00008 0.00000 0.00000 0.00000 119 3PY 0.00021 -0.00003 -0.00001 0.00000 0.00001 120 3PZ -0.00007 0.00013 0.00001 0.00000 0.00000 121 17 P 1S -0.00308 -0.00481 0.00029 -0.00001 0.00001 122 2S 0.01281 0.01781 -0.00122 0.00036 -0.00036 123 2PX -0.00929 -0.00789 0.00097 -0.00047 0.00047 124 2PY 0.00765 0.01918 -0.00107 0.00072 -0.00078 125 2PZ -0.00765 -0.01918 0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03342 0.00307 -0.00118 0.00118 127 3PX 0.02283 0.01867 -0.00240 0.00134 -0.00134 128 3PY -0.02445 -0.04196 0.00350 -0.00240 0.00288 129 3PZ 0.02445 0.04196 -0.00350 0.00288 -0.00240 130 4S -0.02594 -0.01631 0.00178 0.00046 -0.00046 131 4PX 0.03957 0.02695 -0.00079 -0.00088 0.00088 132 4PY 0.00503 0.00240 0.00097 0.00015 0.00102 133 4PZ -0.00503 -0.00240 -0.00097 0.00102 0.00015 134 5XX -0.01285 -0.00799 -0.00002 0.00031 -0.00031 135 5YY 0.00774 0.00472 -0.00008 0.00009 0.00042 136 5ZZ 0.00774 0.00472 -0.00008 -0.00042 -0.00009 137 5XY 0.00804 0.01051 -0.00033 0.00014 -0.00058 138 5XZ -0.00804 -0.01051 0.00033 -0.00058 0.00014 139 5YZ -0.01317 -0.00841 -0.00018 0.00069 -0.00069 81 82 83 84 85 81 11 H 1S 0.20910 82 2S 0.13572 0.09548 83 3PX 0.00540 0.00286 0.00028 84 3PY 0.00414 0.00235 0.00010 0.00026 85 3PZ 0.00540 0.00286 0.00015 0.00010 0.00028 86 12 H 1S -0.01752 -0.02619 -0.00244 0.00350 0.00291 87 2S -0.02619 -0.02206 -0.00268 0.00186 0.00113 88 3PX -0.00244 -0.00268 0.00000 0.00008 0.00006 89 3PY -0.00291 -0.00113 -0.00006 -0.00010 -0.00025 90 3PZ -0.00350 -0.00186 -0.00008 -0.00025 -0.00010 91 13 C 1S 0.00239 -0.00116 0.00004 -0.00003 0.00004 92 2S -0.00332 0.00104 -0.00024 0.00011 -0.00019 93 2PX 0.00885 0.00327 0.00049 0.00003 0.00028 94 2PY -0.00382 -0.01073 -0.00082 0.00040 -0.00033 95 2PZ -0.00120 -0.00153 -0.00029 0.00051 0.00004 96 3S -0.01645 -0.00901 -0.00130 0.00034 -0.00005 97 3PX 0.01464 0.00887 0.00056 -0.00011 0.00041 98 3PY 0.00495 -0.00068 -0.00051 0.00034 0.00020 99 3PZ -0.00349 -0.00284 -0.00041 0.00034 0.00012 100 4XX 0.00015 -0.00013 0.00005 -0.00004 0.00002 101 4YY 0.00008 -0.00012 0.00003 -0.00002 0.00000 102 4ZZ 0.00065 0.00056 -0.00001 0.00005 -0.00001 103 4XY 0.00024 0.00052 -0.00005 0.00004 -0.00003 104 4XZ 0.00052 0.00073 0.00005 -0.00002 0.00002 105 4YZ -0.00031 0.00010 -0.00004 0.00001 -0.00002 106 14 H 1S 0.00272 0.00397 0.00046 -0.00007 0.00025 107 2S 0.00073 0.00067 0.00054 -0.00037 0.00028 108 3PX -0.00006 -0.00027 0.00001 -0.00001 0.00000 109 3PY -0.00010 -0.00004 -0.00002 0.00002 -0.00001 110 3PZ 0.00003 -0.00006 -0.00002 0.00002 -0.00001 111 15 H 1S -0.00093 0.00558 0.00009 -0.00021 -0.00007 112 2S 0.00558 0.00865 0.00008 0.00003 0.00013 113 3PX -0.00021 0.00003 0.00000 -0.00001 -0.00001 114 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 115 3PZ -0.00007 0.00013 0.00000 -0.00001 0.00000 116 16 H 1S 0.00050 -0.00220 -0.00015 0.00007 -0.00014 117 2S -0.00220 -0.00406 -0.00015 0.00017 -0.00018 118 3PX 0.00015 0.00015 0.00001 0.00000 0.00001 119 3PY -0.00007 -0.00017 0.00000 0.00001 -0.00001 120 3PZ -0.00014 -0.00018 -0.00001 0.00001 -0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00029 0.00001 122 2S 0.01281 0.01781 -0.00036 0.00122 -0.00036 123 2PX -0.00765 -0.01918 0.00072 -0.00107 0.00078 124 2PY 0.00929 0.00789 -0.00047 0.00097 -0.00047 125 2PZ -0.00765 -0.01918 0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03342 0.00118 -0.00307 0.00118 127 3PX 0.02445 0.04196 -0.00240 0.00350 -0.00288 128 3PY -0.02283 -0.01867 0.00134 -0.00240 0.00134 129 3PZ 0.02445 0.04196 -0.00288 0.00350 -0.00240 130 4S -0.02594 -0.01631 -0.00046 -0.00178 -0.00046 131 4PX -0.00503 -0.00240 0.00015 0.00097 -0.00102 132 4PY -0.03957 -0.02695 -0.00088 -0.00079 -0.00088 133 4PZ -0.00503 -0.00240 -0.00102 0.00097 0.00015 134 5XX 0.00774 0.00472 -0.00009 0.00008 0.00042 135 5YY -0.01285 -0.00799 -0.00031 0.00002 -0.00031 136 5ZZ 0.00774 0.00472 0.00042 0.00008 -0.00009 137 5XY 0.00804 0.01051 -0.00014 0.00033 -0.00058 138 5XZ 0.01317 0.00841 0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01051 -0.00058 0.00033 -0.00014 86 87 88 89 90 86 12 H 1S 0.20910 87 2S 0.13572 0.09548 88 3PX 0.00540 0.00286 0.00028 89 3PY -0.00540 -0.00286 -0.00015 0.00028 90 3PZ -0.00414 -0.00235 -0.00010 0.00010 0.00026 91 13 C 1S -0.00688 -0.00593 0.00016 -0.00016 0.00023 92 2S 0.01145 0.01103 -0.00026 0.00026 -0.00039 93 2PX -0.02302 -0.03102 0.00063 -0.00048 0.00090 94 2PY 0.02302 0.03102 -0.00048 0.00063 -0.00090 95 2PZ 0.00746 0.01121 -0.00021 0.00021 -0.00067 96 3S 0.04773 0.04008 0.00043 -0.00043 -0.00069 97 3PX -0.01993 -0.02184 -0.00009 -0.00026 0.00056 98 3PY 0.01993 0.02184 -0.00026 -0.00009 -0.00056 99 3PZ 0.01548 0.01336 0.00016 -0.00016 -0.00044 100 4XX -0.00091 -0.00072 0.00000 0.00000 0.00003 101 4YY -0.00091 -0.00072 0.00000 0.00000 0.00003 102 4ZZ 0.00017 0.00009 -0.00001 0.00001 -0.00005 103 4XY 0.00093 0.00061 -0.00001 0.00001 -0.00003 104 4XZ -0.00142 -0.00168 0.00002 -0.00003 0.00005 105 4YZ 0.00142 0.00168 -0.00003 0.00002 -0.00005 106 14 H 1S -0.01379 -0.01800 0.00028 -0.00028 0.00045 107 2S -0.01800 -0.01966 0.00028 -0.00028 0.00072 108 3PX -0.00028 -0.00028 0.00001 0.00000 0.00002 109 3PY 0.00028 0.00028 0.00000 0.00001 -0.00002 110 3PZ 0.00045 0.00072 -0.00002 0.00002 -0.00003 111 15 H 1S 0.00272 0.00073 -0.00010 -0.00006 0.00003 112 2S 0.00397 0.00067 -0.00004 -0.00027 -0.00006 113 3PX -0.00007 -0.00037 0.00002 -0.00001 0.00002 114 3PY 0.00046 0.00054 -0.00002 0.00001 -0.00002 115 3PZ 0.00025 0.00028 -0.00001 0.00000 -0.00001 116 16 H 1S 0.00272 0.00073 0.00006 0.00010 0.00003 117 2S 0.00397 0.00067 0.00027 0.00004 -0.00006 118 3PX -0.00046 -0.00054 0.00001 -0.00002 0.00002 119 3PY 0.00007 0.00037 -0.00001 0.00002 -0.00002 120 3PZ 0.00025 0.00028 0.00000 0.00001 -0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00001 0.00029 122 2S 0.01281 0.01781 -0.00036 0.00036 -0.00122 123 2PX -0.00765 -0.01918 0.00072 -0.00078 0.00107 124 2PY 0.00765 0.01918 -0.00078 0.00072 -0.00107 125 2PZ -0.00929 -0.00789 0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03342 0.00118 -0.00118 0.00307 127 3PX 0.02445 0.04196 -0.00240 0.00288 -0.00350 128 3PY -0.02445 -0.04196 0.00288 -0.00240 0.00350 129 3PZ 0.02283 0.01867 -0.00134 0.00134 -0.00240 130 4S -0.02594 -0.01631 -0.00046 0.00046 0.00178 131 4PX -0.00503 -0.00240 0.00015 0.00102 -0.00097 132 4PY 0.00503 0.00240 0.00102 0.00015 0.00097 133 4PZ 0.03957 0.02695 0.00088 -0.00088 -0.00079 134 5XX 0.00774 0.00472 -0.00009 -0.00042 -0.00008 135 5YY 0.00774 0.00472 0.00042 0.00009 -0.00008 136 5ZZ -0.01285 -0.00799 -0.00031 0.00031 -0.00002 137 5XY -0.01317 -0.00841 -0.00069 0.00069 -0.00018 138 5XZ -0.00804 -0.01051 0.00014 -0.00058 0.00033 139 5YZ 0.00804 0.01051 -0.00058 0.00014 -0.00033 91 92 93 94 95 91 13 C 1S 2.05229 92 2S -0.05465 0.30132 93 2PX -0.00424 0.00788 0.39848 94 2PY 0.00424 -0.00788 0.01576 0.39848 95 2PZ 0.00424 -0.00788 0.01576 -0.01576 0.39848 96 3S -0.18914 0.29760 -0.01082 0.01082 0.01082 97 3PX 0.00697 -0.00829 0.18840 0.01039 0.01039 98 3PY -0.00697 0.00829 0.01039 0.18840 -0.01039 99 3PZ -0.00697 0.00829 0.01039 -0.01039 0.18840 100 4XX -0.01492 -0.00666 -0.00488 -0.00103 -0.00103 101 4YY -0.01492 -0.00666 0.00103 0.00488 -0.00103 102 4ZZ -0.01492 -0.00666 0.00103 -0.00103 0.00488 103 4XY 0.00043 -0.00017 -0.00024 0.00024 -0.01793 104 4XZ 0.00043 -0.00017 -0.00024 -0.01793 0.00024 105 4YZ -0.00043 0.00017 -0.01793 -0.00024 -0.00024 106 14 H 1S -0.05684 0.10898 0.15168 -0.15168 0.15428 107 2S -0.01377 0.03383 0.11352 -0.11352 0.10372 108 3PX 0.00343 -0.00613 0.00191 0.00534 -0.00532 109 3PY -0.00343 0.00613 0.00534 0.00191 0.00532 110 3PZ 0.00333 -0.00575 -0.00458 0.00458 0.00377 111 15 H 1S -0.05684 0.10898 -0.15428 -0.15168 -0.15168 112 2S -0.01377 0.03383 -0.10372 -0.11352 -0.11352 113 3PX -0.00333 0.00575 0.00377 -0.00458 -0.00458 114 3PY -0.00343 0.00613 -0.00532 0.00191 -0.00534 115 3PZ -0.00343 0.00613 -0.00532 -0.00534 0.00191 116 16 H 1S -0.05684 0.10898 0.15168 0.15428 -0.15168 117 2S -0.01377 0.03383 0.11352 0.10372 -0.11352 118 3PX 0.00343 -0.00613 0.00191 -0.00532 0.00534 119 3PY 0.00333 -0.00575 -0.00458 0.00377 0.00458 120 3PZ -0.00343 0.00613 0.00534 0.00532 0.00191 121 17 P 1S -0.00233 0.00377 -0.01137 0.01137 0.01137 122 2S 0.01052 -0.01727 0.05049 -0.05049 -0.05049 123 2PX 0.01476 -0.02772 0.04050 -0.05163 -0.05163 124 2PY -0.01476 0.02772 -0.05163 0.04050 0.05163 125 2PZ -0.01476 0.02772 -0.05163 0.05163 0.04050 126 3S -0.01631 0.02114 -0.11121 0.11121 0.11121 127 3PX -0.03311 0.06583 -0.11015 0.13035 0.13035 128 3PY 0.03311 -0.06583 0.13035 -0.11015 -0.13035 129 3PZ 0.03311 -0.06583 0.13035 -0.13035 -0.11015 130 4S 0.03149 -0.03141 -0.03785 0.03785 0.03785 131 4PX 0.00688 -0.00707 0.02341 0.04040 0.04040 132 4PY -0.00688 0.00707 0.04040 0.02341 -0.04040 133 4PZ -0.00688 0.00707 0.04040 -0.04040 0.02341 134 5XX -0.00077 0.00111 0.02047 0.00833 0.00833 135 5YY -0.00077 0.00111 -0.00833 -0.02047 0.00833 136 5ZZ -0.00077 0.00111 -0.00833 0.00833 -0.02047 137 5XY 0.00896 -0.01710 0.00991 -0.00991 -0.03530 138 5XZ 0.00896 -0.01710 0.00991 -0.03530 -0.00991 139 5YZ -0.00896 0.01710 -0.03530 0.00991 0.00991 96 97 98 99 100 96 3S 0.32710 97 3PX -0.02309 0.09283 98 3PY 0.02309 0.00477 0.09283 99 3PZ 0.02309 0.00477 -0.00477 0.09283 100 4XX -0.00574 -0.00197 -0.00081 -0.00081 0.00038 101 4YY -0.00574 0.00081 0.00197 -0.00081 0.00024 102 4ZZ -0.00574 0.00081 -0.00081 0.00197 0.00024 103 4XY -0.00090 -0.00031 0.00031 -0.00840 0.00002 104 4XZ -0.00090 -0.00031 -0.00840 0.00031 0.00002 105 4YZ 0.00090 -0.00840 -0.00031 -0.00031 0.00018 106 14 H 1S 0.10276 0.06733 -0.06733 0.07936 -0.00381 107 2S 0.02820 0.05179 -0.05179 0.05145 -0.00186 108 3PX -0.00630 0.00115 0.00231 -0.00276 0.00010 109 3PY 0.00630 0.00231 0.00115 0.00276 -0.00020 110 3PZ -0.00533 -0.00186 0.00186 0.00143 0.00014 111 15 H 1S 0.10276 -0.07936 -0.06733 -0.06733 0.00038 112 2S 0.02820 -0.05145 -0.05179 -0.05179 0.00087 113 3PX 0.00533 0.00143 -0.00186 -0.00186 -0.00014 114 3PY 0.00630 -0.00276 0.00115 -0.00231 -0.00004 115 3PZ 0.00630 -0.00276 -0.00231 0.00115 -0.00004 116 16 H 1S 0.10276 0.06733 0.07936 -0.06733 -0.00381 117 2S 0.02820 0.05179 0.05145 -0.05179 -0.00186 118 3PX -0.00630 0.00115 -0.00276 0.00231 0.00010 119 3PY -0.00533 -0.00186 0.00143 0.00186 0.00014 120 3PZ 0.00630 0.00231 0.00276 0.00115 -0.00020 121 17 P 1S 0.00357 -0.00292 0.00292 0.00292 0.00014 122 2S -0.01014 0.01382 -0.01382 -0.01382 -0.00096 123 2PX -0.03934 0.02104 -0.02417 -0.02417 0.00190 124 2PY 0.03934 -0.02417 0.02104 0.02417 0.00105 125 2PZ 0.03934 -0.02417 0.02417 0.02104 0.00105 126 3S -0.00085 -0.03385 0.03385 0.03385 0.00188 127 3PX 0.07886 -0.05642 0.06019 0.06019 -0.00399 128 3PY -0.07886 0.06019 -0.05642 -0.06019 -0.00119 129 3PZ -0.07886 0.06019 -0.06019 -0.05642 -0.00119 130 4S -0.03847 -0.01020 0.01020 0.01020 0.00105 131 4PX -0.01777 0.01111 0.01353 0.01353 -0.00085 132 4PY 0.01777 0.01353 0.01111 -0.01353 -0.00107 133 4PZ 0.01777 0.01353 -0.01353 0.01111 -0.00107 134 5XX 0.00139 0.01154 0.00521 0.00521 -0.00034 135 5YY 0.00139 -0.00521 -0.01154 0.00521 0.00012 136 5ZZ 0.00139 -0.00521 0.00521 -0.01154 0.00012 137 5XY -0.02500 0.00696 -0.00696 -0.01764 0.00023 138 5XZ -0.02500 0.00696 -0.01764 -0.00696 0.00023 139 5YZ 0.02500 -0.01764 0.00696 0.00696 -0.00048 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00024 0.00038 103 4XY 0.00002 -0.00018 0.00087 104 4XZ -0.00018 0.00002 0.00001 0.00087 105 4YZ -0.00002 -0.00002 -0.00001 -0.00001 0.00087 106 14 H 1S -0.00381 0.00038 -0.00693 0.00670 -0.00670 107 2S -0.00186 0.00087 -0.00476 0.00522 -0.00522 108 3PX 0.00020 0.00004 0.00024 -0.00022 -0.00010 109 3PY -0.00010 -0.00004 -0.00024 -0.00010 -0.00022 110 3PZ 0.00014 0.00014 -0.00016 -0.00021 0.00021 111 15 H 1S -0.00381 -0.00381 0.00670 0.00670 0.00693 112 2S -0.00186 -0.00186 0.00522 0.00522 0.00476 113 3PX -0.00014 -0.00014 0.00021 0.00021 -0.00016 114 3PY -0.00010 -0.00020 0.00022 -0.00010 0.00024 115 3PZ -0.00020 -0.00010 -0.00010 0.00022 0.00024 116 16 H 1S 0.00038 -0.00381 0.00670 -0.00693 -0.00670 117 2S 0.00087 -0.00186 0.00522 -0.00476 -0.00522 118 3PX 0.00004 0.00020 -0.00022 0.00024 -0.00010 119 3PY 0.00014 0.00014 -0.00021 -0.00016 0.00021 120 3PZ -0.00004 -0.00010 -0.00010 -0.00024 -0.00022 121 17 P 1S 0.00014 0.00014 -0.00075 -0.00075 0.00075 122 2S -0.00096 -0.00096 0.00410 0.00410 -0.00410 123 2PX -0.00105 -0.00105 0.00174 0.00174 -0.00366 124 2PY -0.00190 0.00105 -0.00174 -0.00366 0.00174 125 2PZ 0.00105 -0.00190 -0.00366 -0.00174 0.00174 126 3S 0.00188 0.00188 -0.00928 -0.00928 0.00928 127 3PX 0.00119 0.00119 -0.00390 -0.00390 0.00845 128 3PY 0.00399 -0.00119 0.00390 0.00845 -0.00390 129 3PZ -0.00119 0.00399 0.00845 0.00390 -0.00390 130 4S 0.00105 0.00105 -0.00276 -0.00276 0.00276 131 4PX 0.00107 0.00107 -0.00145 -0.00145 -0.00044 132 4PY 0.00085 -0.00107 0.00145 -0.00044 -0.00145 133 4PZ -0.00107 0.00085 -0.00044 0.00145 -0.00145 134 5XX 0.00012 0.00012 -0.00026 -0.00026 -0.00080 135 5YY -0.00034 0.00012 -0.00026 0.00080 0.00026 136 5ZZ 0.00012 -0.00034 0.00080 -0.00026 0.00026 137 5XY 0.00023 0.00048 0.00207 0.00019 -0.00019 138 5XZ 0.00048 0.00023 0.00019 0.00207 -0.00019 139 5YZ -0.00023 -0.00023 -0.00019 -0.00019 0.00207 106 107 108 109 110 106 14 H 1S 0.20910 107 2S 0.13572 0.09548 108 3PX -0.00540 -0.00286 0.00028 109 3PY 0.00540 0.00286 -0.00015 0.00028 110 3PZ -0.00414 -0.00235 0.00010 -0.00010 0.00026 111 15 H 1S -0.01752 -0.02619 -0.00291 -0.00244 -0.00350 112 2S -0.02619 -0.02206 -0.00113 -0.00268 -0.00186 113 3PX 0.00350 0.00186 -0.00010 0.00008 -0.00025 114 3PY -0.00244 -0.00268 -0.00006 0.00000 -0.00008 115 3PZ 0.00291 0.00113 -0.00025 0.00006 -0.00010 116 16 H 1S -0.01752 -0.02619 0.00244 0.00291 -0.00350 117 2S -0.02619 -0.02206 0.00268 0.00113 -0.00186 118 3PX 0.00244 0.00268 0.00000 -0.00006 0.00008 119 3PY -0.00350 -0.00186 0.00008 -0.00010 0.00025 120 3PZ 0.00291 0.00113 -0.00006 0.00025 -0.00010 121 17 P 1S -0.00308 -0.00481 -0.00001 0.00001 0.00029 122 2S 0.01281 0.01781 0.00036 -0.00036 -0.00122 123 2PX 0.00765 0.01918 0.00072 -0.00078 -0.00107 124 2PY -0.00765 -0.01918 -0.00078 0.00072 0.00107 125 2PZ -0.00929 -0.00789 -0.00047 0.00047 0.00097 126 3S -0.03420 -0.03342 -0.00118 0.00118 0.00307 127 3PX -0.02445 -0.04196 -0.00240 0.00288 0.00350 128 3PY 0.02445 0.04196 0.00288 -0.00240 -0.00350 129 3PZ 0.02283 0.01867 0.00134 -0.00134 -0.00240 130 4S -0.02594 -0.01631 0.00046 -0.00046 0.00178 131 4PX 0.00503 0.00240 0.00015 0.00102 0.00097 132 4PY -0.00503 -0.00240 0.00102 0.00015 -0.00097 133 4PZ 0.03957 0.02695 -0.00088 0.00088 -0.00079 134 5XX 0.00774 0.00472 0.00009 0.00042 -0.00008 135 5YY 0.00774 0.00472 -0.00042 -0.00009 -0.00008 136 5ZZ -0.01285 -0.00799 0.00031 -0.00031 -0.00002 137 5XY -0.01317 -0.00841 0.00069 -0.00069 -0.00018 138 5XZ 0.00804 0.01051 0.00014 -0.00058 -0.00033 139 5YZ -0.00804 -0.01051 -0.00058 0.00014 0.00033 111 112 113 114 115 111 15 H 1S 0.20910 112 2S 0.13572 0.09548 113 3PX 0.00414 0.00235 0.00026 114 3PY 0.00540 0.00286 0.00010 0.00028 115 3PZ 0.00540 0.00286 0.00010 0.00015 0.00028 116 16 H 1S -0.01752 -0.02619 0.00350 0.00291 -0.00244 117 2S -0.02619 -0.02206 0.00186 0.00113 -0.00268 118 3PX -0.00291 -0.00113 -0.00010 -0.00025 -0.00006 119 3PY -0.00350 -0.00186 -0.00025 -0.00010 -0.00008 120 3PZ -0.00244 -0.00268 0.00008 0.00006 0.00000 121 17 P 1S -0.00308 -0.00481 -0.00029 0.00001 0.00001 122 2S 0.01281 0.01781 0.00122 -0.00036 -0.00036 123 2PX 0.00929 0.00789 0.00097 -0.00047 -0.00047 124 2PY -0.00765 -0.01918 -0.00107 0.00072 0.00078 125 2PZ -0.00765 -0.01918 -0.00107 0.00078 0.00072 126 3S -0.03420 -0.03342 -0.00307 0.00118 0.00118 127 3PX -0.02283 -0.01867 -0.00240 0.00134 0.00134 128 3PY 0.02445 0.04196 0.00350 -0.00240 -0.00288 129 3PZ 0.02445 0.04196 0.00350 -0.00288 -0.00240 130 4S -0.02594 -0.01631 -0.00178 -0.00046 -0.00046 131 4PX -0.03957 -0.02695 -0.00079 -0.00088 -0.00088 132 4PY -0.00503 -0.00240 0.00097 0.00015 -0.00102 133 4PZ -0.00503 -0.00240 0.00097 -0.00102 0.00015 134 5XX -0.01285 -0.00799 0.00002 -0.00031 -0.00031 135 5YY 0.00774 0.00472 0.00008 -0.00009 0.00042 136 5ZZ 0.00774 0.00472 0.00008 0.00042 -0.00009 137 5XY 0.00804 0.01051 0.00033 -0.00014 -0.00058 138 5XZ 0.00804 0.01051 0.00033 -0.00058 -0.00014 139 5YZ 0.01317 0.00841 -0.00018 0.00069 0.00069 116 117 118 119 120 116 16 H 1S 0.20910 117 2S 0.13572 0.09548 118 3PX -0.00540 -0.00286 0.00028 119 3PY -0.00414 -0.00235 0.00010 0.00026 120 3PZ 0.00540 0.00286 -0.00015 -0.00010 0.00028 121 17 P 1S -0.00308 -0.00481 -0.00001 0.00029 0.00001 122 2S 0.01281 0.01781 0.00036 -0.00122 -0.00036 123 2PX 0.00765 0.01918 0.00072 -0.00107 -0.00078 124 2PY -0.00929 -0.00789 -0.00047 0.00097 0.00047 125 2PZ -0.00765 -0.01918 -0.00078 0.00107 0.00072 126 3S -0.03420 -0.03342 -0.00118 0.00307 0.00118 127 3PX -0.02445 -0.04196 -0.00240 0.00350 0.00288 128 3PY 0.02283 0.01867 0.00134 -0.00240 -0.00134 129 3PZ 0.02445 0.04196 0.00288 -0.00350 -0.00240 130 4S -0.02594 -0.01631 0.00046 0.00178 -0.00046 131 4PX 0.00503 0.00240 0.00015 0.00097 0.00102 132 4PY 0.03957 0.02695 -0.00088 -0.00079 0.00088 133 4PZ -0.00503 -0.00240 0.00102 -0.00097 0.00015 134 5XX 0.00774 0.00472 0.00009 -0.00008 0.00042 135 5YY -0.01285 -0.00799 0.00031 -0.00002 -0.00031 136 5ZZ 0.00774 0.00472 -0.00042 -0.00008 -0.00009 137 5XY 0.00804 0.01051 0.00014 -0.00033 -0.00058 138 5XZ -0.01317 -0.00841 0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01051 -0.00058 0.00033 0.00014 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.57563 2.28870 123 2PX 0.00000 0.00000 2.04479 124 2PY 0.00000 0.00000 0.00000 2.04479 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04479 126 3S -0.00600 -0.25275 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.13836 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.13836 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13836 130 4S 0.04506 -0.15529 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.05605 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.05605 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05605 134 5XX 0.02824 -0.03423 0.00000 0.00000 0.00000 135 5YY 0.02824 -0.03423 0.00000 0.00000 0.00000 136 5ZZ 0.02824 -0.03423 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.02487 138 5XZ 0.00000 0.00000 0.00000 -0.02487 0.00000 139 5YZ 0.00000 0.00000 -0.02487 0.00000 0.00000 126 127 128 129 130 126 3S 0.91140 127 3PX 0.00000 0.51054 128 3PY 0.00000 0.00000 0.51054 129 3PZ 0.00000 0.00000 0.00000 0.51054 130 4S 0.23807 0.00000 0.00000 0.00000 0.08857 131 4PX 0.00000 0.08822 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.08822 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.08822 0.00000 134 5XX -0.01163 0.00000 0.00000 0.00000 -0.00200 135 5YY -0.01163 0.00000 0.00000 0.00000 -0.00200 136 5ZZ -0.01163 0.00000 0.00000 0.00000 -0.00200 137 5XY 0.00000 0.00000 0.00000 0.07022 0.00000 138 5XZ 0.00000 0.00000 0.07022 0.00000 0.00000 139 5YZ 0.00000 0.07022 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04363 132 4PY 0.00000 0.04363 133 4PZ 0.00000 0.00000 0.04363 134 5XX 0.00000 0.00000 0.00000 0.00637 135 5YY 0.00000 0.00000 0.00000 -0.00173 0.00637 136 5ZZ 0.00000 0.00000 0.00000 -0.00173 -0.00173 137 5XY 0.00000 0.00000 -0.00065 0.00000 0.00000 138 5XZ 0.00000 -0.00065 0.00000 0.00000 0.00000 139 5YZ -0.00065 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00637 137 5XY 0.00000 0.01564 138 5XZ 0.00000 0.00000 0.01564 139 5YZ 0.00000 0.00000 0.00000 0.01564 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.01197 0.30132 3 2PX 0.00000 0.00000 0.39848 4 2PY 0.00000 0.00000 0.00000 0.39848 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39848 6 3S -0.03485 0.24173 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 10 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 11 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 12 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 17 2S -0.00126 0.01605 0.01751 0.01573 0.01751 18 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 19 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 20 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 21 3 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 22 2S -0.00126 0.01605 0.01751 0.01751 0.01573 23 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 24 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 25 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 26 4 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 27 2S -0.00126 0.01605 0.01573 0.01751 0.01751 28 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 29 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 30 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 33 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 34 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00016 -0.00074 -0.00074 0.00000 37 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 38 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00004 -0.00007 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00001 0.00004 0.00004 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00001 -0.00007 -0.00004 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 63 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 66 3S 0.00000 -0.00016 -0.00074 0.00000 -0.00074 67 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 68 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 69 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00007 0.00000 -0.00004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00004 0.00000 0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00004 0.00000 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 95 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 96 3S 0.00000 -0.00016 0.00000 -0.00074 -0.00074 97 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 98 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 99 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 -0.00004 -0.00007 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 0.00000 0.00004 0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 -0.00007 -0.00004 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 6 7 8 9 10 6 3S 0.32710 7 3PX 0.00000 0.09283 8 3PY 0.00000 0.00000 0.09283 9 3PZ 0.00000 0.00000 0.00000 0.09283 10 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 12 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03861 0.02012 0.02331 0.02012 -0.00088 17 2S 0.01982 0.01753 0.01712 0.01753 -0.00070 18 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 19 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 20 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 21 3 H 1S 0.03861 0.02012 0.02012 0.02331 -0.00088 22 2S 0.01982 0.01753 0.01753 0.01712 -0.00070 23 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 24 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 25 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 26 4 H 1S 0.03861 0.02331 0.02012 0.02012 0.00009 27 2S 0.01982 0.01712 0.01753 0.01753 0.00033 28 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 29 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 30 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 31 5 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 32 2S -0.00016 -0.00027 -0.00027 0.00000 0.00000 33 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 34 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 36 3S -0.00138 -0.00252 -0.00252 0.00000 0.00001 37 3PX -0.00252 -0.00021 -0.00502 0.00000 0.00002 38 3PY -0.00252 -0.00502 -0.00021 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 40 4XX 0.00001 0.00002 0.00002 0.00000 0.00000 41 4YY 0.00001 0.00002 0.00002 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00003 0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00009 -0.00026 0.00005 0.00001 0.00000 47 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 48 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00002 0.00003 0.00003 0.00000 0.00000 52 2S 0.00044 0.00050 0.00050 0.00007 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00009 0.00005 -0.00026 0.00001 0.00000 57 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 63 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 64 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 65 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 66 3S -0.00138 -0.00252 0.00000 -0.00252 0.00001 67 3PX -0.00252 -0.00021 0.00000 -0.00502 0.00002 68 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 69 3PZ -0.00252 -0.00502 0.00000 -0.00021 0.00002 70 4XX 0.00001 0.00002 0.00000 0.00002 0.00000 71 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 77 2S -0.00047 -0.00004 0.00007 -0.00096 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 81 11 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 82 2S 0.00044 0.00050 0.00007 0.00050 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00009 -0.00026 0.00001 0.00005 0.00000 87 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 88 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 92 2S -0.00016 0.00000 -0.00027 -0.00027 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 95 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 96 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 97 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 98 3PY -0.00252 0.00000 -0.00021 -0.00502 -0.00001 99 3PZ -0.00252 0.00000 -0.00502 -0.00021 -0.00001 100 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 101 4YY 0.00001 0.00000 0.00002 0.00002 0.00000 102 4ZZ 0.00001 0.00000 0.00002 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00003 0.00000 0.00004 0.00004 0.00000 106 14 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 107 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 112 2S 0.00044 0.00007 0.00050 0.00050 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00009 0.00001 0.00005 -0.00026 0.00000 117 2S -0.00047 0.00007 -0.00004 -0.00096 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00024 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00008 0.00038 13 4XY 0.00000 0.00000 0.00087 14 4XZ 0.00000 0.00000 0.00000 0.00087 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 17 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 18 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 20 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 22 2S -0.00070 0.00033 0.00022 0.00024 0.00024 23 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 25 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 26 4 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 27 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 28 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00001 0.00003 0.00000 0.00000 37 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 38 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 0.00000 0.00003 0.00000 67 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00002 0.00000 0.00004 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00001 0.00000 0.00000 0.00003 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 99 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 16 17 18 19 20 16 2 H 1S 0.20910 17 2S 0.08935 0.09548 18 3PX 0.00000 0.00000 0.00028 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 22 2S -0.00390 -0.00886 0.00000 0.00013 0.00008 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 25 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 26 4 H 1S -0.00032 -0.00390 0.00004 0.00005 0.00000 27 2S -0.00390 -0.00886 0.00008 0.00013 0.00000 28 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 37 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 38 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 47 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 57 2S 0.00006 0.00067 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00002 0.00044 0.00000 0.00000 0.00000 67 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 97 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 107 2S 0.00006 0.00067 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00492 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20910 22 2S 0.08935 0.09548 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 4 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 27 2S -0.00390 -0.00886 0.00008 0.00000 0.00013 28 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00044 0.00000 0.00000 0.00000 37 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 67 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 68 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 77 2S 0.00006 0.00067 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S 0.00006 0.00067 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00492 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20910 27 2S 0.08935 0.09548 28 3PX 0.00000 0.00000 0.00026 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 37 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 38 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 39 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 47 2S 0.00006 0.00067 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 67 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 69 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 87 2S 0.00006 0.00067 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00492 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00492 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.01197 0.30132 33 2PX 0.00000 0.00000 0.39848 34 2PY 0.00000 0.00000 0.00000 0.39848 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39848 36 3S -0.03485 0.24173 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 40 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 41 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 47 2S -0.00126 0.01605 0.01751 0.01573 0.01751 48 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 49 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 50 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 51 7 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 52 2S -0.00126 0.01605 0.01751 0.01751 0.01573 53 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 54 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 55 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 56 8 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 57 2S -0.00126 0.01605 0.01573 0.01751 0.01751 58 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 59 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 60 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 65 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 66 3S 0.00000 -0.00016 0.00000 -0.00074 -0.00074 67 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 68 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 69 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00004 0.00004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00000 -0.00007 -0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 -0.00004 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 93 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 96 3S 0.00000 -0.00016 -0.00074 0.00000 -0.00074 97 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 98 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 99 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00004 0.00000 -0.00007 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 -0.00007 0.00000 -0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00004 0.00000 0.00004 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 36 37 38 39 40 36 3S 0.32710 37 3PX 0.00000 0.09283 38 3PY 0.00000 0.00000 0.09283 39 3PZ 0.00000 0.00000 0.00000 0.09283 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 41 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 42 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03861 0.02012 0.02331 0.02012 -0.00088 47 2S 0.01982 0.01753 0.01712 0.01753 -0.00070 48 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 49 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 50 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 51 7 H 1S 0.03861 0.02012 0.02012 0.02331 -0.00088 52 2S 0.01982 0.01753 0.01753 0.01712 -0.00070 53 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 54 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 55 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 56 8 H 1S 0.03861 0.02331 0.02012 0.02012 0.00009 57 2S 0.01982 0.01712 0.01753 0.01753 0.00033 58 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 59 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 60 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 61 9 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S -0.00016 0.00000 -0.00027 -0.00027 0.00000 63 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 64 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 65 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 66 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 67 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 68 3PY -0.00252 0.00000 -0.00021 -0.00502 -0.00001 69 3PZ -0.00252 0.00000 -0.00502 -0.00021 -0.00001 70 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 71 4YY 0.00001 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00002 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 0.00000 0.00004 0.00004 0.00000 76 10 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 77 2S 0.00044 0.00007 0.00050 0.00050 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00009 0.00001 0.00005 -0.00026 0.00000 82 2S -0.00047 0.00007 -0.00004 -0.00096 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 86 12 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 87 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 93 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 94 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 95 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 96 3S -0.00138 -0.00252 0.00000 -0.00252 0.00001 97 3PX -0.00252 -0.00021 0.00000 -0.00502 0.00002 98 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 99 3PZ -0.00252 -0.00502 0.00000 -0.00021 0.00002 100 4XX 0.00001 0.00002 0.00000 0.00002 0.00000 101 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 102 4ZZ 0.00001 0.00002 0.00000 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00009 -0.00026 0.00001 0.00005 0.00000 107 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 108 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 112 2S -0.00047 -0.00004 0.00007 -0.00096 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 116 16 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 117 2S 0.00044 0.00050 0.00007 0.00050 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00024 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00008 0.00038 43 4XY 0.00000 0.00000 0.00087 44 4XZ 0.00000 0.00000 0.00000 0.00087 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 46 6 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 47 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 48 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 52 2S -0.00070 0.00033 0.00022 0.00024 0.00024 53 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 57 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 58 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 59 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 60 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 0.00000 0.00000 0.00003 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 69 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00001 0.00000 0.00003 0.00000 97 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00001 0.00002 0.00000 0.00004 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 46 47 48 49 50 46 6 H 1S 0.20910 47 2S 0.08935 0.09548 48 3PX 0.00000 0.00000 0.00028 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 7 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 52 2S -0.00390 -0.00886 0.00000 0.00013 0.00008 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 55 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 56 8 H 1S -0.00032 -0.00390 0.00004 0.00005 0.00000 57 2S -0.00390 -0.00886 0.00008 0.00013 0.00000 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 67 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 68 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 69 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 87 2S 0.00006 0.00067 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00492 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20910 52 2S 0.08935 0.09548 53 3PX 0.00000 0.00000 0.00028 54 3PY 0.00000 0.00000 0.00000 0.00028 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 56 8 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 57 2S -0.00390 -0.00886 0.00008 0.00000 0.00013 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 67 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 68 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 69 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 82 2S 0.00006 0.00067 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 112 2S 0.00006 0.00067 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00492 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20910 57 2S 0.08935 0.09548 58 3PX 0.00000 0.00000 0.00026 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00002 0.00044 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 68 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 99 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 107 2S 0.00006 0.00067 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00492 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00492 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.01197 0.30132 63 2PX 0.00000 0.00000 0.39848 64 2PY 0.00000 0.00000 0.00000 0.39848 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39848 66 3S -0.03485 0.24173 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 70 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 71 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 72 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 77 2S -0.00126 0.01605 0.01573 0.01751 0.01751 78 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 79 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 80 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 81 11 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 82 2S -0.00126 0.01605 0.01751 0.01573 0.01751 83 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 84 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 85 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 86 12 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 87 2S -0.00126 0.01605 0.01751 0.01751 0.01573 88 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 89 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 90 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 94 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00016 -0.00074 -0.00074 0.00000 97 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 98 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00004 0.00004 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 -0.00007 -0.00004 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 -0.00004 -0.00007 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 66 67 68 69 70 66 3S 0.32710 67 3PX 0.00000 0.09283 68 3PY 0.00000 0.00000 0.09283 69 3PZ 0.00000 0.00000 0.00000 0.09283 70 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 71 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 72 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.03861 0.02331 0.02012 0.02012 0.00009 77 2S 0.01982 0.01712 0.01753 0.01753 0.00033 78 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 79 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 80 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 81 11 H 1S 0.03861 0.02012 0.02331 0.02012 -0.00088 82 2S 0.01982 0.01753 0.01712 0.01753 -0.00070 83 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 84 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 85 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 86 12 H 1S 0.03861 0.02012 0.02012 0.02331 -0.00088 87 2S 0.01982 0.01753 0.01753 0.01712 -0.00070 88 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 89 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 90 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 91 13 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 92 2S -0.00016 -0.00027 -0.00027 0.00000 0.00000 93 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 94 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 96 3S -0.00138 -0.00252 -0.00252 0.00000 0.00001 97 3PX -0.00252 -0.00021 -0.00502 0.00000 0.00002 98 3PY -0.00252 -0.00502 -0.00021 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 100 4XX 0.00001 0.00002 0.00002 0.00000 0.00000 101 4YY 0.00001 0.00002 0.00002 0.00000 0.00000 102 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 103 4XY 0.00003 0.00004 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00002 0.00003 0.00003 0.00000 0.00000 107 2S 0.00044 0.00050 0.00050 0.00007 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00009 0.00005 -0.00026 0.00001 0.00000 112 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00009 -0.00026 0.00005 0.00001 0.00000 117 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 118 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00024 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00008 0.00038 73 4XY 0.00000 0.00000 0.00087 74 4XZ 0.00000 0.00000 0.00000 0.00087 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 76 10 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 77 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 78 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 79 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 80 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 81 11 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 82 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 83 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 87 2S -0.00070 0.00033 0.00022 0.00024 0.00024 88 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00001 0.00003 0.00000 0.00000 97 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 98 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 76 77 78 79 80 76 10 H 1S 0.20910 77 2S 0.08935 0.09548 78 3PX 0.00000 0.00000 0.00026 79 3PY 0.00000 0.00000 0.00000 0.00028 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 81 11 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 82 2S -0.00390 -0.00886 0.00013 0.00008 0.00000 83 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 87 2S -0.00390 -0.00886 0.00013 0.00000 0.00008 88 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S 0.00006 0.00067 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00492 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00492 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 81 82 83 84 85 81 11 H 1S 0.20910 82 2S 0.08935 0.09548 83 3PX 0.00000 0.00000 0.00028 84 3PY 0.00000 0.00000 0.00000 0.00026 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 86 12 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 87 2S -0.00390 -0.00886 0.00000 0.00013 0.00008 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 112 2S 0.00006 0.00067 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00492 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.20910 87 2S 0.08935 0.09548 88 3PX 0.00000 0.00000 0.00028 89 3PY 0.00000 0.00000 0.00000 0.00028 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00492 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05229 92 2S -0.01197 0.30132 93 2PX 0.00000 0.00000 0.39848 94 2PY 0.00000 0.00000 0.00000 0.39848 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39848 96 3S -0.03485 0.24173 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 100 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 101 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 102 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 107 2S -0.00126 0.01605 0.01751 0.01751 0.01573 108 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 109 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 110 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 111 15 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 112 2S -0.00126 0.01605 0.01573 0.01751 0.01751 113 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 114 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 115 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 116 16 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 117 2S -0.00126 0.01605 0.01751 0.01573 0.01751 118 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 119 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 120 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 96 97 98 99 100 96 3S 0.32710 97 3PX 0.00000 0.09283 98 3PY 0.00000 0.00000 0.09283 99 3PZ 0.00000 0.00000 0.00000 0.09283 100 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 101 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 102 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.03861 0.02012 0.02012 0.02331 -0.00088 107 2S 0.01982 0.01753 0.01753 0.01712 -0.00070 108 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 109 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 110 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 111 15 H 1S 0.03861 0.02331 0.02012 0.02012 0.00009 112 2S 0.01982 0.01712 0.01753 0.01753 0.00033 113 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 114 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 115 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 116 16 H 1S 0.03861 0.02012 0.02331 0.02012 -0.00088 117 2S 0.01982 0.01753 0.01712 0.01753 -0.00070 118 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 119 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 120 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00024 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00008 0.00038 103 4XY 0.00000 0.00000 0.00087 104 4XZ 0.00000 0.00000 0.00000 0.00087 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 106 14 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 107 2S -0.00070 0.00033 0.00022 0.00024 0.00024 108 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 112 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 117 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 118 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 106 107 108 109 110 106 14 H 1S 0.20910 107 2S 0.08935 0.09548 108 3PX 0.00000 0.00000 0.00028 109 3PY 0.00000 0.00000 0.00000 0.00028 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 112 2S -0.00390 -0.00886 0.00008 0.00000 0.00013 113 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00000 0.00004 0.00005 117 2S -0.00390 -0.00886 0.00000 0.00008 0.00013 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00492 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.20910 112 2S 0.08935 0.09548 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00028 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 116 16 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 117 2S -0.00390 -0.00886 0.00013 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00492 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00492 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 116 117 118 119 120 116 16 H 1S 0.20910 117 2S 0.08935 0.09548 118 3PX 0.00000 0.00000 0.00028 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00492 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00492 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28870 123 2PX 0.00000 0.00000 2.04479 124 2PY 0.00000 0.00000 0.00000 2.04479 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04479 126 3S -0.00004 -0.07691 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03927 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00411 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00411 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00411 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91140 127 3PX 0.00000 0.51054 128 3PY 0.00000 0.00000 0.51054 129 3PZ 0.00000 0.00000 0.00000 0.51054 130 4S 0.19994 0.00000 0.00000 0.00000 0.08857 131 4PX 0.00000 0.05794 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05794 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05794 0.00000 134 5XX -0.00852 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00852 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00852 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04363 132 4PY 0.00000 0.04363 133 4PZ 0.00000 0.00000 0.04363 134 5XX 0.00000 0.00000 0.00000 0.00637 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00637 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00637 137 5XY 0.00000 0.01564 138 5XZ 0.00000 0.00000 0.01564 139 5YZ 0.00000 0.00000 0.00000 0.01564 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68071 3 2PX 0.71149 4 2PY 0.71149 5 2PZ 0.71149 6 3S 0.69089 7 3PX 0.34142 8 3PY 0.34142 9 3PZ 0.34142 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51536 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51536 22 2S 0.27859 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51536 27 2S 0.27859 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71149 34 2PY 0.71149 35 2PZ 0.71149 36 3S 0.69089 37 3PX 0.34142 38 3PY 0.34142 39 3PZ 0.34142 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71149 64 2PY 0.71149 65 2PZ 0.71149 66 3S 0.69089 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71149 94 2PY 0.71149 95 2PZ 0.71149 96 3S 0.69089 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51536 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27859 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21043 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15007 131 4PX 0.13224 132 4PY 0.13224 133 4PZ 0.13224 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135568 0.377502 0.377502 0.377502 -0.032233 -0.001793 2 H 0.377502 0.484086 -0.016369 -0.016369 -0.001793 -0.000137 3 H 0.377502 -0.016369 0.484086 -0.016369 0.001666 0.000006 4 H 0.377502 -0.016369 -0.016369 0.484086 -0.001793 0.000785 5 C -0.032233 -0.001793 0.001666 -0.001793 5.135568 0.377502 6 H -0.001793 -0.000137 0.000006 0.000785 0.377502 0.484086 7 H 0.001666 0.000006 -0.000029 0.000006 0.377502 -0.016369 8 H -0.001793 0.000785 0.000006 -0.000137 0.377502 -0.016369 9 C -0.032233 0.001666 -0.001793 -0.001793 -0.032233 -0.001793 10 H -0.001793 0.000006 0.000785 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001793 -0.000137 12 H -0.001793 0.000006 -0.000137 0.000785 -0.001793 0.000785 13 C -0.032233 -0.001793 -0.001793 0.001666 -0.032233 0.001666 14 H -0.001793 0.000785 -0.000137 0.000006 -0.001793 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 0.000006 16 H -0.001793 -0.000137 0.000785 0.000006 0.001666 -0.000029 17 P 0.345207 -0.021447 -0.021447 -0.021447 0.345207 -0.021447 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032233 -0.001793 0.001666 -0.001793 2 H 0.000006 0.000785 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001793 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001793 -0.000137 0.000006 0.000785 5 C 0.377502 0.377502 -0.032233 0.001666 -0.001793 -0.001793 6 H -0.016369 -0.016369 -0.001793 0.000006 -0.000137 0.000785 7 H 0.484086 -0.016369 -0.001793 0.000006 0.000785 -0.000137 8 H -0.016369 0.484086 0.001666 -0.000029 0.000006 0.000006 9 C -0.001793 0.001666 5.135568 0.377502 0.377502 0.377502 10 H 0.000006 -0.000029 0.377502 0.484086 -0.016369 -0.016369 11 H 0.000785 0.000006 0.377502 -0.016369 0.484086 -0.016369 12 H -0.000137 0.000006 0.377502 -0.016369 -0.016369 0.484086 13 C -0.001793 -0.001793 -0.032233 -0.001793 -0.001793 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001793 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001793 0.000785 -0.000137 0.000006 17 P -0.021447 -0.021447 0.345207 -0.021447 -0.021447 -0.021447 13 14 15 16 17 1 C -0.032233 -0.001793 0.001666 -0.001793 0.345207 2 H -0.001793 0.000785 0.000006 -0.000137 -0.021447 3 H -0.001793 -0.000137 0.000006 0.000785 -0.021447 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021447 5 C -0.032233 -0.001793 -0.001793 0.001666 0.345207 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021447 7 H -0.001793 -0.000137 0.000785 0.000006 -0.021447 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021447 9 C -0.032233 0.001666 -0.001793 -0.001793 0.345207 10 H -0.001793 0.000006 -0.000137 0.000785 -0.021447 11 H -0.001793 0.000006 0.000785 -0.000137 -0.021447 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021447 13 C 5.135568 0.377502 0.377502 0.377502 0.345207 14 H 0.377502 0.484086 -0.016369 -0.016369 -0.021447 15 H 0.377502 -0.016369 0.484086 -0.016369 -0.021447 16 H 0.377502 -0.016369 -0.016369 0.484086 -0.021447 17 P 0.345207 -0.021447 -0.021447 -0.021447 13.151982 Mulliken charges: 1 1 C -0.510824 2 H 0.193229 3 H 0.193229 4 H 0.193229 5 C -0.510824 6 H 0.193229 7 H 0.193229 8 H 0.193229 9 C -0.510824 10 H 0.193229 11 H 0.193229 12 H 0.193229 13 C -0.510824 14 H 0.193229 15 H 0.193229 16 H 0.193229 17 P 0.724553 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068862 5 C 0.068862 9 C 0.068862 13 C 0.068862 17 P 0.724553 APT charges: 1 1 C -0.269689 2 H 0.068681 3 H 0.068681 4 H 0.068681 5 C -0.269689 6 H 0.068681 7 H 0.068681 8 H 0.068681 9 C -0.269689 10 H 0.068681 11 H 0.068681 12 H 0.068681 13 C -0.269689 14 H 0.068681 15 H 0.068681 16 H 0.068681 17 P 1.254586 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063647 5 C -0.063647 9 C -0.063647 13 C -0.063647 17 P 1.254586 Electronic spatial extent (au): = 603.2669 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= -31.2611 YY= -31.2611 ZZ= -31.2611 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= 1.9932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9075 YYYY= -246.9075 ZZZZ= -246.9075 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4075 XXZZ= -74.4075 YYZZ= -74.4075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626438297850D+02 E-N=-1.693503668287D+03 KE= 4.978517965797D+02 Symmetry A KE= 2.853335619379D+02 Symmetry B1 KE= 7.083941154727D+01 Symmetry B2 KE= 7.083941154727D+01 Symmetry B3 KE= 7.083941154727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342860 106.043711 2 (T2)--O -10.376151 15.881651 3 (T2)--O -10.376151 15.881651 4 (T2)--O -10.376151 15.881651 5 (A1)--O -10.376146 15.882460 6 (A1)--O -6.808262 15.682472 7 (T2)--O -4.969806 14.704891 8 (T2)--O -4.969806 14.704891 9 (T2)--O -4.969806 14.704891 10 (A1)--O -0.992662 1.499228 11 (T2)--O -0.890812 1.374064 12 (T2)--O -0.890812 1.374064 13 (T2)--O -0.890812 1.374064 14 (A1)--O -0.733027 1.627645 15 (T2)--O -0.633703 1.029729 16 (T2)--O -0.633703 1.029729 17 (T2)--O -0.633703 1.029729 18 (E)--O -0.602220 0.965633 19 (E)--O -0.602220 0.965633 20 (T1)--O -0.578735 1.048089 21 (T1)--O -0.578735 1.048089 22 (T1)--O -0.578735 1.048089 23 (T2)--O -0.539272 1.381283 24 (T2)--O -0.539272 1.381283 25 (T2)--O -0.539272 1.381283 26 (T2)--V -0.110152 1.504346 27 (T2)--V -0.110152 1.504346 28 (T2)--V -0.110152 1.504346 29 (A1)--V -0.101519 0.893342 30 (A1)--V -0.051167 2.726061 31 (E)--V -0.041305 0.829246 32 (E)--V -0.041305 0.829246 33 (T2)--V -0.038227 0.862954 34 (T2)--V -0.038227 0.862954 35 (T2)--V -0.038227 0.862954 36 (T2)--V 0.006349 1.143247 37 (T2)--V 0.006349 1.143247 38 (T2)--V 0.006349 1.143247 39 (T1)--V 0.025553 1.012218 40 (T1)--V 0.025553 1.012218 41 (T1)--V 0.025553 1.012218 42 (T2)--V 0.197188 1.952577 43 (T2)--V 0.197188 1.952577 44 (T2)--V 0.197188 1.952577 45 (E)--V 0.247570 1.735141 46 (E)--V 0.247570 1.735141 47 (A1)--V 0.296671 1.650276 48 (T2)--V 0.435790 1.925170 49 (T2)--V 0.435790 1.925170 50 (T2)--V 0.435790 1.925170 51 (T2)--V 0.467443 1.878328 52 (T2)--V 0.467443 1.878328 53 (T2)--V 0.467443 1.878328 54 (A1)--V 0.473976 1.859374 55 (E)--V 0.569765 1.891051 56 (E)--V 0.569765 1.891051 57 (T1)--V 0.576847 1.779329 58 (T1)--V 0.576847 1.779329 59 (T1)--V 0.576847 1.779329 60 (T2)--V 0.685460 2.264893 61 (T2)--V 0.685460 2.264893 62 (T2)--V 0.685460 2.264893 63 (T1)--V 0.697383 2.477583 64 (T1)--V 0.697383 2.477583 65 (T1)--V 0.697383 2.477583 66 (A1)--V 0.711072 2.552020 67 (T2)--V 0.716062 2.657659 68 (T2)--V 0.716062 2.657659 69 (T2)--V 0.716062 2.657659 70 (E)--V 0.741026 2.421994 71 (E)--V 0.741026 2.421994 72 (T2)--V 0.816010 2.752151 73 (T2)--V 0.816010 2.752151 74 (T2)--V 0.816010 2.752151 75 (T2)--V 1.095618 2.254480 76 (T2)--V 1.095618 2.254480 77 (T2)--V 1.095618 2.254480 78 (T1)--V 1.228240 2.454465 79 (T1)--V 1.228240 2.454465 80 (T1)--V 1.228240 2.454465 81 (A1)--V 1.238400 2.315013 82 (E)--V 1.307138 2.553847 83 (E)--V 1.307138 2.553847 84 (T2)--V 1.505613 2.729098 85 (T2)--V 1.505613 2.729098 86 (T2)--V 1.505613 2.729098 87 (A1)--V 1.750881 3.727804 88 (T1)--V 1.852351 2.841536 89 (T1)--V 1.852351 2.841536 90 (T1)--V 1.852351 2.841536 91 (A2)--V 1.853329 2.835617 92 (E)--V 1.874330 3.113429 93 (E)--V 1.874330 3.113429 94 (T2)--V 1.880102 3.197310 95 (T2)--V 1.880102 3.197310 96 (T2)--V 1.880102 3.197310 97 (T1)--V 1.932717 3.277257 98 (T1)--V 1.932717 3.277257 99 (T1)--V 1.932717 3.277257 100 (T2)--V 1.965148 3.591037 101 (T2)--V 1.965148 3.591037 102 (T2)--V 1.965148 3.591037 103 (T1)--V 2.146711 3.208377 104 (T1)--V 2.146711 3.208377 105 (T1)--V 2.146711 3.208377 106 (T2)--V 2.190852 3.327615 107 (T2)--V 2.190852 3.327615 108 (T2)--V 2.190852 3.327615 109 (E)--V 2.193871 3.378857 110 (E)--V 2.193871 3.378857 111 (A1)--V 2.419712 3.507111 112 (T2)--V 2.475165 3.540521 113 (T2)--V 2.475165 3.540521 114 (T2)--V 2.475165 3.540521 115 (E)--V 2.611271 3.783811 116 (E)--V 2.611271 3.783811 117 (T1)--V 2.653579 3.780512 118 (T1)--V 2.653579 3.780512 119 (T1)--V 2.653579 3.780512 120 (T2)--V 2.673772 3.825216 121 (T2)--V 2.673772 3.825216 122 (T2)--V 2.673772 3.825216 123 (A1)--V 2.958092 5.191338 124 (T2)--V 3.006377 4.925570 125 (T2)--V 3.006377 4.925570 126 (T2)--V 3.006377 4.925570 127 (T2)--V 3.224549 5.073042 128 (T2)--V 3.224549 5.073042 129 (T2)--V 3.224549 5.073042 130 (E)--V 3.243248 5.075906 131 (E)--V 3.243248 5.075906 132 (T1)--V 3.251579 5.055055 133 (T1)--V 3.251579 5.055055 134 (T1)--V 3.251579 5.055055 135 (A1)--V 3.349787 10.516115 136 (A1)--V 4.262447 9.986854 137 (T2)--V 4.273345 10.004923 138 (T2)--V 4.273345 10.004923 139 (T2)--V 4.273345 10.004923 Total kinetic energy from orbitals= 4.978517965797D+02 Exact polarizability: 60.540 0.000 60.540 0.000 0.000 60.540 Approx polarizability: 83.318 0.000 83.318 0.000 0.000 83.318 ******************************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: [P(CH3)4]+ optimisation Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25532 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00141 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28194 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28194 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28194 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70112 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00014 2.35302 20 H 2 pz Ryd( 2p) 0.00017 2.37133 21 H 3 S Val( 1S) 0.70112 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00017 2.37133 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00014 2.35302 26 H 4 S Val( 1S) 0.70112 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49627 28 H 4 px Ryd( 2p) 0.00014 2.35302 29 H 4 py Ryd( 2p) 0.00017 2.37133 30 H 4 pz Ryd( 2p) 0.00017 2.37133 31 C 5 S Cor( 1S) 1.99942 -10.25532 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00141 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28194 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28194 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28194 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70112 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00017 2.37133 54 H 7 py Ryd( 2p) 0.00017 2.37133 55 H 7 pz Ryd( 2p) 0.00014 2.35302 56 H 8 S Val( 1S) 0.70112 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49627 58 H 8 px Ryd( 2p) 0.00014 2.35302 59 H 8 py Ryd( 2p) 0.00017 2.37133 60 H 8 pz Ryd( 2p) 0.00017 2.37133 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00141 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28194 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28194 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28194 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70112 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00014 2.35302 79 H 10 py Ryd( 2p) 0.00017 2.37133 80 H 10 pz Ryd( 2p) 0.00017 2.37133 81 H 11 S Val( 1S) 0.70112 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70112 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49627 88 H 12 px Ryd( 2p) 0.00017 2.37133 89 H 12 py Ryd( 2p) 0.00017 2.37133 90 H 12 pz Ryd( 2p) 0.00014 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00141 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28194 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28194 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28194 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70112 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35302 111 H 15 S Val( 1S) 0.70112 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49627 113 H 15 px Ryd( 2p) 0.00014 2.35302 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70112 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35302 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49192 122 P 17 S Cor( 2S) 1.99865 -7.46634 123 P 17 S Val( 3S) 1.03718 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25249 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75057 -0.24756 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75057 -0.24756 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75057 -0.24756 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01132 0.87815 136 P 17 dxz Ryd( 3d) 0.01132 0.87815 137 P 17 dyz Ryd( 3d) 0.01132 0.87815 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65123 139 P 17 dz2 Ryd( 3d) 0.00448 0.65123 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06008 1.99942 5.05184 0.00882 7.06008 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06008 1.99942 5.05184 0.00882 7.06008 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06008 1.99942 5.05184 0.00882 7.06008 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06008 1.99942 5.05184 0.00882 7.06008 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66632 9.99814 3.28890 0.04665 13.33368 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 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 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78603 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78603 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25531 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25531 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46609 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96552 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83850 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03296 32. RY*( 7) C 1 0.00001 2.04844 33. RY*( 8) C 1 0.00001 2.05962 34. RY*( 9) C 1 0.00001 1.74772 35. RY*( 10) C 1 0.00001 1.74768 36. RY*( 1) H 2 0.00059 0.56837 37. RY*( 2) H 2 0.00007 2.06290 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81559 40. RY*( 1) H 3 0.00059 0.56837 41. RY*( 2) H 3 0.00007 2.06290 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81559 44. RY*( 1) H 4 0.00059 0.56837 45. RY*( 2) H 4 0.00007 2.06290 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81559 48. RY*( 1) C 5 0.00114 0.96552 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83850 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03296 54. RY*( 7) C 5 0.00001 2.04844 55. RY*( 8) C 5 0.00001 2.05962 56. RY*( 9) C 5 0.00001 1.74772 57. RY*( 10) C 5 0.00001 1.74768 58. RY*( 1) H 6 0.00059 0.56837 59. RY*( 2) H 6 0.00007 2.06290 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81559 62. RY*( 1) H 7 0.00059 0.56837 63. RY*( 2) H 7 0.00007 2.06290 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81559 66. RY*( 1) H 8 0.00059 0.56837 67. RY*( 2) H 8 0.00007 2.06290 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81559 70. RY*( 1) C 9 0.00114 0.96552 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83850 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03296 76. RY*( 7) C 9 0.00001 2.04844 77. RY*( 8) C 9 0.00001 2.05962 78. RY*( 9) C 9 0.00001 1.74772 79. RY*( 10) C 9 0.00001 1.74768 80. RY*( 1) H 10 0.00059 0.56837 81. RY*( 2) H 10 0.00007 2.06290 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81559 84. RY*( 1) H 11 0.00059 0.56837 85. RY*( 2) H 11 0.00007 2.06290 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81559 88. RY*( 1) H 12 0.00059 0.56837 89. RY*( 2) H 12 0.00007 2.06290 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81559 92. RY*( 1) C 13 0.00114 0.96552 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83850 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03296 98. RY*( 7) C 13 0.00001 2.04844 99. RY*( 8) C 13 0.00001 2.05962 100. RY*( 9) C 13 0.00001 1.74772 101. RY*( 10) C 13 0.00001 1.74768 102. RY*( 1) H 14 0.00059 0.56837 103. RY*( 2) H 14 0.00007 2.06290 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56837 107. RY*( 2) H 15 0.00007 2.06290 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81559 110. RY*( 1) H 16 0.00059 0.56837 111. RY*( 2) H 16 0.00007 2.06290 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81559 114. RY*( 1) P 17 0.00546 0.85484 115. RY*( 2) P 17 0.00546 0.85484 116. RY*( 3) P 17 0.00546 0.85484 117. RY*( 4) P 17 0.00448 0.65123 118. RY*( 5) P 17 0.00448 0.65123 119. RY*( 6) P 17 0.00204 0.50080 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25249 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03206 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03206 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03206 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (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 --- -0.0031 -0.0028 -0.0001 51.2698 51.2698 51.2698 Low frequencies --- 186.5950 211.3904 211.3904 Diagonal vibrational polarizability: 3.5423169 3.5423169 3.5423169 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 -- 186.5950 211.3301 211.3301 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 2 1 0.20 0.00 -0.20 -0.30 0.01 0.29 -0.05 -0.04 0.05 3 1 -0.20 0.20 0.00 0.27 -0.27 0.02 0.06 -0.07 0.02 4 1 0.00 -0.20 0.20 -0.02 0.28 -0.28 0.02 0.03 -0.03 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.05 -0.04 0.04 -0.30 -0.01 -0.30 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.02 0.29 -0.29 -0.02 8 1 0.00 0.20 0.20 0.02 -0.06 -0.06 -0.01 0.28 0.28 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.02 -0.28 -0.28 0.01 -0.01 -0.01 11 1 -0.20 0.00 0.20 -0.30 -0.01 0.30 -0.03 0.04 0.04 12 1 0.20 0.20 0.00 0.28 0.28 0.02 0.05 0.05 0.02 13 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 14 1 -0.20 -0.20 0.00 -0.02 -0.02 -0.02 0.27 0.27 -0.02 15 1 0.00 0.20 -0.20 0.02 0.06 -0.05 -0.02 -0.27 0.27 16 1 0.20 0.00 0.20 0.04 0.04 0.04 -0.29 0.01 -0.29 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.3301 226.8231 226.8231 Red. masses -- 1.0255 2.3531 2.3531 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.14 -0.09 0.09 0.26 4 1 -0.03 -0.21 0.22 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.17 0.00 0.17 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.20 0.20 -0.03 0.15 -0.15 -0.14 0.09 -0.09 0.26 8 1 -0.03 -0.20 -0.20 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.21 0.21 -0.03 0.15 0.15 0.14 0.09 0.09 -0.26 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.22 0.22 0.03 -0.15 -0.15 0.14 -0.09 -0.09 -0.26 15 1 0.03 -0.22 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.20 0.00 -0.20 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9876 269.9876 269.9876 Red. masses -- 2.4732 2.4732 2.4732 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7985 1.7985 1.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 -0.01 0.24 -0.01 0.10 0.28 0.09 -0.18 0.01 0.19 3 1 -0.20 0.06 -0.19 -0.05 0.14 -0.05 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.15 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.04 6 1 0.00 0.25 0.01 -0.19 0.00 -0.18 0.09 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.15 0.03 8 1 -0.18 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 9 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.03 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.09 -0.18 -0.01 0.19 12 1 0.20 0.06 0.20 -0.03 -0.14 -0.04 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.04 14 1 0.20 0.06 -0.18 -0.04 -0.13 -0.32 -0.04 -0.15 0.03 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.05 -0.14 0.04 16 1 0.01 0.25 0.00 -0.19 0.01 -0.18 0.09 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.8066 759.8513 759.8513 Red. masses -- 3.8966 3.6150 3.6150 Frc consts -- 0.8650 1.2297 1.2297 IR Inten -- 0.0000 4.3937 4.3937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 0.04 -0.02 0.19 0.19 0.19 2 1 -0.14 -0.14 -0.14 -0.15 -0.22 -0.15 0.19 0.18 0.19 3 1 -0.14 -0.14 -0.14 0.13 0.01 0.10 0.19 0.19 0.19 4 1 -0.14 -0.14 -0.14 0.11 0.02 0.13 0.19 0.19 0.19 5 6 0.15 0.15 -0.15 -0.12 -0.06 0.08 0.04 0.04 -0.10 6 1 0.14 0.14 -0.14 -0.15 -0.23 0.22 0.19 0.16 -0.08 7 1 0.14 0.14 -0.14 -0.05 -0.17 0.12 -0.07 -0.08 0.14 8 1 0.14 0.14 -0.14 0.10 0.02 -0.06 0.16 0.19 -0.08 9 6 0.15 -0.15 0.15 0.18 -0.16 0.19 0.05 -0.10 0.05 10 1 0.14 -0.14 0.14 0.14 -0.18 0.14 0.16 -0.08 0.19 11 1 0.14 -0.14 0.14 0.23 -0.25 0.23 -0.07 0.14 -0.07 12 1 0.14 -0.14 0.14 0.13 -0.17 0.13 0.19 -0.08 0.16 13 6 -0.15 0.15 0.15 0.09 -0.07 -0.13 -0.10 0.04 0.04 14 1 -0.14 0.14 0.14 -0.04 0.01 0.08 -0.08 0.19 0.16 15 1 -0.14 0.14 0.14 0.13 -0.18 -0.06 0.14 -0.08 -0.07 16 1 -0.14 0.14 0.14 0.23 -0.23 -0.15 -0.08 0.16 0.19 17 15 0.00 0.00 0.00 -0.08 0.15 -0.07 -0.10 -0.10 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.8513 830.6850 830.6850 Red. masses -- 3.6150 1.1718 1.1718 Frc consts -- 1.2297 0.4764 0.4764 IR Inten -- 4.3937 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.02 -0.01 0.04 0.04 -0.06 0.02 2 1 0.07 0.01 -0.06 0.11 0.07 -0.02 0.20 0.33 0.23 3 1 -0.10 -0.16 -0.19 -0.11 -0.15 -0.20 -0.20 0.03 -0.13 4 1 0.18 0.16 0.09 0.13 0.15 0.02 -0.20 -0.03 -0.23 5 6 0.15 0.18 -0.15 0.02 -0.06 -0.04 -0.04 0.01 -0.02 6 1 0.08 0.04 -0.08 0.23 0.33 -0.20 0.02 -0.07 0.12 7 1 0.23 0.17 -0.22 -0.23 -0.03 0.20 -0.02 -0.15 0.13 8 1 0.21 0.16 -0.23 -0.13 0.03 0.20 0.20 0.15 -0.12 9 6 -0.04 0.01 0.03 -0.02 0.01 0.04 0.04 0.06 0.02 10 1 0.18 -0.15 0.09 0.13 -0.15 0.02 -0.20 0.03 -0.23 11 1 0.06 0.01 -0.07 0.12 -0.07 -0.02 0.20 -0.33 0.23 12 1 -0.10 0.16 -0.19 -0.11 0.15 -0.20 -0.20 -0.03 -0.13 13 6 0.14 -0.18 -0.14 0.02 0.06 -0.04 -0.04 -0.01 -0.02 14 1 0.23 -0.16 -0.22 -0.23 0.03 0.20 -0.02 0.15 0.13 15 1 0.21 -0.16 -0.23 -0.13 -0.03 0.20 0.20 -0.15 -0.11 16 1 0.06 -0.02 -0.07 0.23 -0.33 -0.20 0.02 0.07 0.11 17 15 -0.12 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6850 977.0469 977.0469 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.11 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.11 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.11 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.11 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2127 1013.2127 1013.2127 Red. masses -- 1.5955 1.5955 1.5955 Frc consts -- 0.9650 0.9650 0.9650 IR Inten -- 77.6090 77.6090 77.6090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.03 0.04 -0.02 0.03 2 1 0.14 0.00 -0.14 -0.19 -0.26 -0.19 0.12 0.17 0.13 3 1 -0.13 -0.27 -0.27 0.22 0.00 0.15 -0.07 0.04 -0.03 4 1 0.27 0.27 0.12 0.16 0.00 0.22 -0.04 0.02 -0.08 5 6 -0.04 0.03 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.16 -0.21 0.15 -0.14 -0.23 0.19 -0.16 -0.03 -0.12 7 1 0.12 -0.02 -0.07 0.19 -0.04 -0.10 0.16 0.27 -0.29 8 1 0.05 -0.04 -0.11 0.19 0.05 -0.23 -0.24 -0.26 0.09 9 6 -0.07 0.00 0.07 0.02 0.07 0.02 0.04 0.04 0.04 10 1 0.26 -0.27 0.12 -0.14 0.01 -0.19 -0.09 -0.02 -0.15 11 1 0.15 -0.01 -0.14 0.14 -0.19 0.14 0.18 -0.24 0.18 12 1 -0.13 0.27 -0.27 -0.19 0.01 -0.14 -0.14 -0.03 -0.07 13 6 -0.04 -0.03 0.04 0.01 0.08 -0.03 0.08 0.01 0.07 14 1 0.11 0.02 -0.06 -0.23 0.05 0.19 0.09 -0.26 -0.24 15 1 0.05 0.04 -0.11 -0.10 -0.03 0.19 -0.29 0.26 0.16 16 1 -0.16 0.21 0.15 0.19 -0.23 -0.14 -0.11 -0.04 -0.17 17 15 0.07 0.00 -0.07 0.01 -0.09 0.01 -0.07 -0.02 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.5425 1364.5425 1364.5425 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 20.9503 20.9503 20.9503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.06 -0.05 -0.06 0.03 0.03 0.03 2 1 -0.07 -0.13 -0.04 0.15 0.35 0.16 -0.08 -0.19 -0.09 3 1 -0.06 -0.04 -0.13 0.16 0.15 0.35 -0.07 -0.10 -0.20 4 1 -0.13 -0.07 -0.05 0.35 0.14 0.16 -0.20 -0.10 -0.07 5 6 0.06 0.05 -0.06 0.01 0.01 -0.02 0.03 0.04 -0.03 6 1 -0.16 -0.36 0.15 -0.02 -0.08 0.05 -0.09 -0.21 0.10 7 1 -0.16 -0.15 0.36 -0.03 -0.04 0.07 -0.08 -0.10 0.21 8 1 -0.36 -0.15 0.16 -0.08 -0.02 0.04 -0.21 -0.10 0.08 9 6 0.01 -0.01 0.01 -0.05 0.04 -0.05 -0.04 0.05 -0.04 10 1 -0.07 0.04 -0.03 0.30 -0.12 0.14 0.29 -0.14 0.11 11 1 -0.05 0.07 -0.01 0.12 -0.30 0.13 0.13 -0.29 0.12 12 1 -0.04 0.01 -0.07 0.14 -0.13 0.30 0.11 -0.13 0.29 13 6 0.05 -0.04 -0.05 0.02 -0.02 -0.02 -0.04 0.05 0.04 14 1 -0.14 0.12 0.30 -0.05 0.06 0.12 0.11 -0.13 -0.27 15 1 -0.30 0.12 0.14 -0.13 0.04 0.06 0.27 -0.13 -0.10 16 1 -0.13 0.30 0.12 -0.04 0.13 0.07 0.12 -0.27 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.5190 1456.6907 1456.6907 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3430 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.02 0.00 0.00 0.02 -0.02 2 1 0.11 0.24 0.11 -0.19 -0.12 0.09 -0.06 0.16 0.18 3 1 0.11 0.11 0.24 -0.24 0.23 -0.02 0.10 -0.21 -0.14 4 1 0.24 0.11 0.11 0.14 0.15 -0.04 -0.01 -0.28 0.27 5 6 0.04 0.04 -0.04 -0.02 0.02 0.00 0.00 0.02 0.02 6 1 -0.11 -0.24 0.11 0.17 0.16 0.05 -0.10 0.12 -0.19 7 1 -0.11 -0.11 0.24 0.26 -0.28 0.02 0.04 -0.15 0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.21 -0.10 0.02 -0.23 -0.25 9 6 0.04 -0.04 0.04 0.02 0.02 0.00 0.00 -0.02 -0.02 10 1 -0.24 0.11 -0.11 0.14 -0.15 -0.04 -0.02 0.27 0.26 11 1 -0.11 0.24 -0.11 -0.19 0.12 0.10 -0.05 -0.16 0.17 12 1 -0.11 0.11 -0.24 -0.25 -0.23 -0.02 0.11 0.21 -0.14 13 6 -0.04 0.04 0.04 -0.02 -0.02 0.00 0.00 -0.02 0.02 14 1 0.11 -0.11 -0.24 0.26 0.27 0.02 0.05 0.15 0.14 15 1 0.24 -0.11 -0.11 -0.14 0.21 -0.11 0.01 0.23 -0.24 16 1 0.11 -0.24 -0.11 0.17 -0.16 0.05 -0.09 -0.12 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6907 1463.6496 1463.6496 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.25 -0.25 0.00 0.25 0.07 0.17 0.07 3 1 0.19 -0.08 0.14 -0.19 0.07 -0.15 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.15 -0.07 0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.25 0.00 0.25 0.25 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 0.19 -0.07 -0.15 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.15 0.07 0.18 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.08 0.19 -0.15 -0.07 -0.18 0.08 -0.25 -0.19 11 1 -0.25 0.00 0.26 0.25 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.07 -0.14 0.19 0.07 0.15 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.19 -0.07 0.15 0.19 0.25 0.08 15 1 0.14 0.08 -0.19 0.15 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.25 0.00 -0.25 0.07 -0.17 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8348 1481.8348 1481.8348 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4879 25.4879 25.4879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.05 -0.12 -0.05 -0.07 -0.18 -0.07 3 1 -0.23 0.08 -0.18 -0.13 0.20 0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 0.08 0.20 -0.14 0.07 0.24 -0.18 5 6 0.00 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.05 -0.11 0.04 -0.31 -0.01 -0.30 -0.06 -0.18 0.09 7 1 -0.12 0.18 -0.07 -0.24 0.09 0.18 -0.17 0.24 -0.09 8 1 0.08 0.18 0.12 0.19 -0.07 -0.22 0.07 0.25 0.20 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.07 -0.17 -0.11 -0.08 0.26 0.19 11 1 -0.31 0.00 0.31 -0.04 0.10 -0.04 0.07 -0.19 0.08 12 1 -0.23 -0.08 -0.18 -0.11 -0.17 0.07 0.19 0.26 -0.08 13 6 0.01 0.02 0.00 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.13 -0.19 -0.07 -0.22 -0.06 0.19 0.20 0.25 0.07 15 1 0.08 -0.18 0.12 0.18 0.09 -0.24 -0.09 0.24 -0.17 16 1 -0.05 0.11 0.04 -0.30 -0.01 -0.31 0.09 -0.18 -0.06 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.1126 3064.1126 3064.1126 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7145 5.7145 5.7145 IR Inten -- 4.8588 4.8588 4.8588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 0.02 0.02 2 1 0.19 -0.19 0.19 0.09 -0.09 0.09 -0.20 0.20 -0.20 3 1 0.19 0.19 -0.19 0.09 0.09 -0.09 -0.20 -0.20 0.20 4 1 -0.19 0.19 0.19 -0.09 0.09 0.09 0.20 -0.20 -0.20 5 6 -0.02 -0.01 0.02 0.02 0.02 -0.02 0.00 0.01 -0.01 6 1 0.18 -0.18 -0.18 -0.21 0.22 0.21 -0.07 0.07 0.07 7 1 0.18 0.18 0.18 -0.22 -0.22 -0.22 -0.06 -0.06 -0.07 8 1 -0.18 0.18 -0.18 0.22 -0.21 0.21 0.07 -0.07 0.07 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 10 1 0.14 0.14 -0.14 -0.08 -0.08 0.08 0.24 0.24 -0.24 11 1 -0.14 -0.15 -0.14 0.08 0.08 0.08 -0.23 -0.24 -0.23 12 1 -0.14 0.14 0.14 0.09 -0.09 -0.09 -0.23 0.23 0.24 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 14 1 -0.15 0.15 -0.15 -0.22 0.22 -0.23 -0.10 0.10 -0.10 15 1 0.15 0.15 0.15 0.23 0.22 0.22 0.11 0.11 0.11 16 1 -0.15 -0.16 0.15 -0.22 -0.22 0.22 -0.10 -0.11 0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.8323 3157.9063 3157.9063 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7224 6.4975 6.4975 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.4388 3158.4388 3158.4388 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4876 6.4876 6.4876 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.04 -0.03 0.03 0.00 -0.03 2 1 -0.12 0.12 -0.12 0.27 -0.26 0.26 0.00 0.00 -0.01 3 1 -0.07 -0.08 0.07 -0.20 -0.19 0.19 -0.20 -0.21 0.20 4 1 -0.19 0.19 0.19 0.07 -0.06 -0.08 -0.20 0.21 0.20 5 6 -0.03 0.04 0.01 0.01 0.02 0.03 0.03 0.00 0.03 6 1 0.26 -0.26 -0.27 0.12 -0.12 -0.12 0.00 0.00 0.01 7 1 -0.08 -0.07 -0.07 -0.19 -0.19 -0.19 -0.20 -0.21 -0.20 8 1 0.19 -0.19 0.20 -0.07 0.08 -0.07 -0.20 0.21 -0.20 9 6 0.03 0.02 -0.01 -0.01 -0.04 -0.03 -0.03 0.00 0.03 10 1 -0.19 -0.19 0.19 0.07 0.07 -0.08 0.20 0.21 -0.20 11 1 -0.12 -0.12 -0.12 0.27 0.26 0.26 -0.01 0.00 0.00 12 1 -0.07 0.08 0.07 -0.20 0.19 0.19 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.01 0.01 -0.02 0.03 -0.03 0.00 -0.03 14 1 -0.08 0.07 -0.07 -0.19 0.19 -0.19 0.20 -0.21 0.20 15 1 0.19 0.19 0.20 -0.07 -0.08 -0.07 0.20 0.21 0.20 16 1 0.26 0.26 -0.27 0.12 0.12 -0.12 -0.01 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.1060 3160.1060 3160.1060 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4997 6.4997 6.4997 IR Inten -- 3.7128 3.7128 3.7128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 -0.02 0.03 -0.01 0.02 -0.04 0.02 2 1 -0.04 0.03 -0.03 0.17 -0.17 0.18 -0.23 0.22 -0.23 3 1 0.26 0.26 -0.26 -0.03 -0.02 0.03 0.12 0.12 -0.12 4 1 0.22 -0.23 -0.22 0.13 -0.13 -0.14 -0.11 0.11 0.12 5 6 0.00 0.03 0.02 -0.04 0.01 -0.04 0.02 -0.04 -0.02 6 1 0.17 -0.16 -0.17 0.04 -0.04 -0.05 -0.23 0.23 0.23 7 1 -0.13 -0.13 -0.13 0.22 0.23 0.22 0.13 0.12 0.12 8 1 0.03 -0.02 0.03 0.26 -0.27 0.26 -0.11 0.11 -0.12 9 6 -0.04 0.01 0.04 -0.02 -0.03 0.00 -0.02 -0.04 -0.02 10 1 0.22 0.23 -0.22 0.13 0.13 -0.13 0.12 0.12 -0.13 11 1 -0.04 -0.04 -0.03 0.16 0.15 0.16 0.24 0.23 0.24 12 1 0.26 -0.27 -0.26 -0.02 0.02 0.02 -0.13 0.12 0.12 13 6 0.00 -0.03 0.02 -0.04 0.00 -0.04 -0.02 -0.04 0.02 14 1 -0.13 0.13 -0.13 0.23 -0.24 0.23 -0.12 0.11 -0.11 15 1 0.02 0.02 0.03 0.25 0.26 0.26 0.12 0.12 0.13 16 1 0.17 0.16 -0.16 0.02 0.03 -0.04 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.57013 545.57013 545.57013 X -0.31623 0.00000 0.94868 Y 0.94868 0.00000 0.31623 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30799 3.30799 3.30799 Zero-point vibrational energy 402040.8 (Joules/Mol) 96.09007 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.47 304.06 304.06 304.06 326.35 (Kelvin) 326.35 388.45 388.45 388.45 883.13 1093.26 1093.26 1093.26 1195.17 1195.17 1195.17 1405.75 1405.75 1457.79 1457.79 1457.79 1963.27 1963.27 1963.27 1994.89 2095.85 2095.85 2095.85 2105.86 2105.86 2132.03 2132.03 2132.03 4408.57 4408.57 4408.57 4411.04 4543.52 4543.52 4544.28 4544.28 4544.28 4546.68 4546.68 4546.68 Zero-point correction= 0.153129 (Hartree/Particle) Thermal correction to Energy= 0.161489 Thermal correction to Enthalpy= 0.162434 Thermal correction to Gibbs Free Energy= 0.124228 Sum of electronic and zero-point Energies= -500.674042 Sum of electronic and thermal Energies= -500.665682 Sum of electronic and thermal Enthalpies= -500.664738 Sum of electronic and thermal Free Energies= -500.702943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.336 30.077 80.410 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.559 24.115 19.321 Vibration 1 0.632 1.858 2.261 Vibration 2 0.643 1.824 2.032 Vibration 3 0.643 1.824 2.032 Vibration 4 0.643 1.824 2.032 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.722799D-57 -57.140983 -131.571975 Total V=0 0.196536D+14 13.293442 30.609282 Vib (Bot) 0.176025D-68 -68.754425 -158.312914 Vib (Bot) 1 0.107391D+01 0.030968 0.071306 Vib (Bot) 2 0.939337D+00 -0.027179 -0.062581 Vib (Bot) 3 0.939337D+00 -0.027179 -0.062581 Vib (Bot) 4 0.939337D+00 -0.027179 -0.062581 Vib (Bot) 5 0.869535D+00 -0.060713 -0.139797 Vib (Bot) 6 0.869535D+00 -0.060713 -0.139797 Vib (Bot) 7 0.715821D+00 -0.145196 -0.334325 Vib (Bot) 8 0.715821D+00 -0.145196 -0.334325 Vib (Bot) 9 0.715821D+00 -0.145196 -0.334325 Vib (Bot) 10 0.239808D+00 -0.620136 -1.427917 Vib (V=0) 0.478630D+02 1.680000 3.868342 Vib (V=0) 1 0.168460D+01 0.226497 0.521529 Vib (V=0) 2 0.156412D+01 0.194270 0.447324 Vib (V=0) 3 0.156412D+01 0.194270 0.447324 Vib (V=0) 4 0.156412D+01 0.194270 0.447324 Vib (V=0) 5 0.150304D+01 0.176971 0.407490 Vib (V=0) 6 0.150304D+01 0.176971 0.407490 Vib (V=0) 7 0.137316D+01 0.137720 0.317111 Vib (V=0) 8 0.137316D+01 0.137720 0.317111 Vib (V=0) 9 0.137316D+01 0.137720 0.317111 Vib (V=0) 10 0.105453D+01 0.023061 0.053099 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120210D+05 4.079941 9.394411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000270775 2 1 0.000022555 -0.000013022 -0.000143787 3 1 0.000000000 0.000026045 -0.000143787 4 1 -0.000022555 -0.000013022 -0.000143787 5 6 0.000000000 -0.000255289 -0.000090258 6 1 -0.000022555 0.000131223 0.000060207 7 1 0.000000000 0.000144246 0.000023374 8 1 0.000022555 0.000131223 0.000060207 9 6 -0.000221087 0.000127645 -0.000090258 10 1 0.000124920 -0.000046078 0.000060207 11 1 0.000124920 -0.000072123 0.000023374 12 1 0.000102365 -0.000085145 0.000060207 13 6 0.000221087 0.000127645 -0.000090258 14 1 -0.000102365 -0.000085145 0.000060207 15 1 -0.000124920 -0.000072123 0.000023374 16 1 -0.000124920 -0.000046078 0.000060207 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270775 RMS 0.000103802 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 --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03902 Eigenvalues --- 0.03934 0.03934 0.03934 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16038 0.16038 0.16038 0.20332 Eigenvalues --- 0.35904 0.35904 0.35904 0.56692 0.65066 Eigenvalues --- 0.65066 0.65066 0.72785 0.72785 0.72785 Eigenvalues --- 0.83648 0.83648 0.83648 0.86570 0.86570 Angle between quadratic step and forces= 50.67 degrees. ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.05D-15 for atom 12. 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 3.43300 0.00027 0.00000 -0.00027 -0.00027 3.43274 X2 1.68209 0.00002 0.00000 0.00056 0.00056 1.68265 Y2 -0.97116 -0.00001 0.00000 -0.00032 -0.00032 -0.97148 Z2 4.13741 -0.00014 0.00000 -0.00239 -0.00239 4.13502 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94231 0.00003 0.00000 0.00064 0.00064 1.94296 Z3 4.13741 -0.00014 0.00000 -0.00239 -0.00239 4.13502 X4 -1.68209 -0.00002 0.00000 -0.00056 -0.00056 -1.68265 Y4 -0.97116 -0.00001 0.00000 -0.00032 -0.00032 -0.97148 Z4 4.13741 -0.00014 0.00000 -0.00239 -0.00239 4.13502 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23667 -0.00026 0.00000 0.00025 0.00025 -3.23641 Z5 -1.14433 -0.00009 0.00000 0.00009 0.00009 -1.14425 X6 -1.68209 -0.00002 0.00000 -0.00056 -0.00056 -1.68265 Y6 -4.22451 0.00013 0.00000 0.00215 0.00215 -4.22236 Z6 -0.46352 0.00006 0.00000 0.00110 0.00110 -0.46242 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25335 0.00014 0.00000 0.00247 0.00247 -3.25088 Z7 -3.21037 0.00002 0.00000 0.00019 0.00019 -3.21018 X8 1.68209 0.00002 0.00000 0.00056 0.00056 1.68265 Y8 -4.22451 0.00013 0.00000 0.00215 0.00215 -4.22236 Z8 -0.46352 0.00006 0.00000 0.00110 0.00110 -0.46242 X9 -2.80303 -0.00022 0.00000 0.00022 0.00022 -2.80282 Y9 1.61833 0.00013 0.00000 -0.00013 -0.00013 1.61821 Z9 -1.14433 -0.00009 0.00000 0.00009 0.00009 -1.14425 X10 -2.81749 0.00012 0.00000 0.00214 0.00214 -2.81535 Y10 3.56899 -0.00005 0.00000 -0.00059 -0.00059 3.56840 Z10 -0.46352 0.00006 0.00000 0.00110 0.00110 -0.46242 X11 -2.81749 0.00012 0.00000 0.00214 0.00214 -2.81535 Y11 1.62668 -0.00007 0.00000 -0.00123 -0.00123 1.62544 Z11 -3.21037 0.00002 0.00000 0.00019 0.00019 -3.21018 X12 -4.49958 0.00010 0.00000 0.00158 0.00158 -4.49800 Y12 0.65552 -0.00009 0.00000 -0.00156 -0.00156 0.65396 Z12 -0.46352 0.00006 0.00000 0.00110 0.00110 -0.46242 X13 2.80303 0.00022 0.00000 -0.00022 -0.00022 2.80282 Y13 1.61833 0.00013 0.00000 -0.00013 -0.00013 1.61821 Z13 -1.14433 -0.00009 0.00000 0.00009 0.00009 -1.14425 X14 4.49958 -0.00010 0.00000 -0.00158 -0.00158 4.49800 Y14 0.65552 -0.00009 0.00000 -0.00156 -0.00156 0.65396 Z14 -0.46352 0.00006 0.00000 0.00110 0.00110 -0.46242 X15 2.81749 -0.00012 0.00000 -0.00214 -0.00214 2.81535 Y15 1.62668 -0.00007 0.00000 -0.00123 -0.00123 1.62544 Z15 -3.21037 0.00002 0.00000 0.00019 0.00019 -3.21018 X16 2.81749 -0.00012 0.00000 -0.00214 -0.00214 2.81535 Y16 3.56899 -0.00005 0.00000 -0.00059 -0.00059 3.56840 Z16 -0.46352 0.00006 0.00000 0.00110 0.00110 -0.46242 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.001204 0.001200 NO Predicted change in Energy=-2.018952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| YHT17|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[P(CH3)4]+ optimisation||1,1|C,0.0000000002,-0.0000000018,1.8 1666669|H,0.8901251073,-0.5139139747,2.1894248|H,0.0000000024,1.027827 9395,2.1894248014|H,-0.8901251089,-0.513913971,2.1894248002|C,-0.00000 00036,-1.7127697794,-0.6055555632|H,-0.8901251127,-2.2355141518,-0.245 2855289|H,-0.0000000037,-1.7216001816,-1.6988537432|H,0.8901251035,-2. 2355141554,-0.2452855291|C,-1.4833021384,0.8563848932,-0.6055555609|H, -1.4909494897,1.888628036,-0.2452855252|H,-1.490949492,0.8608000957,-1 .6988537408|H,-2.3810746009,0.3468861255,-0.2452855265|C,1.4833021418, 0.8563848872,-0.6055555612|H,2.3810746023,0.3468861158,-0.245285527|H, 1.4909494951,0.8608000896,-1.6988537412|H,1.4909494974,1.8886280299,-0 .2452855256|P,0.,-0.0000000002,0.0000000012||Version=EM64W-G09RevD.01| State=1-A1|HF=-500.8271716|RMSD=7.677e-009|RMSF=1.038e-004|ZeroPoint=0 .1531293|Thermal=0.1614894|Dipole=0.,0.,0.|DipoleDeriv=-0.275526,0.,0. ,0.,-0.275526,0.,0.,0.,-0.2580157,0.050076,0.0391668,0.0085908,0.03916 68,0.0953019,-0.0049599,-0.0310766,0.0179421,0.0606649,0.1179148,0.,0. ,0.,0.0274631,0.0099198,0.,-0.0358841,0.0606649,0.050076,-0.0391668,-0 .0085908,-0.0391668,0.0953019,-0.0049599,0.0310766,0.0179421,0.0606649 ,-0.275526,0.,0.,0.,-0.2599613,0.0055029,0.,0.0055029,-0.2735804,0.050 076,-0.0049561,0.0397904,-0.0423549,0.0604335,0.0056142,0.0265679,-0.0 172877,0.0955332,0.1179148,0.,0.,0.,0.0651356,-0.0225649,0.,0.0232391, 0.0229923,0.050076,0.0049561,-0.0397904,0.0423549,0.0604335,0.0056143, -0.0265679,-0.0172877,0.0955332,-0.2638525,-0.0067397,0.0047657,-0.006 7397,-0.2716348,-0.0027515,0.0047657,-0.0027515,-0.2735804,0.0783304,0 .0260422,-0.0150331,-0.0113566,0.0321791,-0.0372666,-0.0282556,-0.0143 646,0.0955332,0.0783304,0.0228541,-0.0195418,0.0228541,0.10472,0.01128 25,0.0201256,-0.0116195,0.0229923,0.0373579,-0.0350121,0.0247573,0.002 3867,0.0731516,0.0316524,-0.0016877,0.0316524,0.0955332,-0.2638525,0.0 067397,-0.0047657,0.0067397,-0.2716348,-0.0027515,-0.0047657,-0.002751 5,-0.2735804,0.0373579,0.0350121,-0.0247573,-0.0023867,0.0731516,0.031 6524,0.0016877,0.0316524,0.0955332,0.0783304,-0.0228541,0.0195418,-0.0 228541,0.10472,0.0112825,-0.0201256,-0.0116195,0.0229923,0.0783304,-0. 0260422,0.0150331,0.0113566,0.0321791,-0.0372666,0.0282556,-0.0143646, 0.0955332,1.254586,0.,0.,0.,1.254586,0.,0.,0.,1.254586|Polar=60.540369 9,0.,60.5403699,0.,0.,60.5403699|PG=TD [O(P1),4C3(C1),6SGD(H2)]|NImag= 0||0.55908301,0.,0.55908301,0.,0.,0.39674548,-0.23026385,0.10725795,-0 .07574716,0.24509397,0.10725795,-0.10641304,0.04373264,-0.11609047,0.1 1104424,-0.08157046,0.04709473,-0.07538965,0.08254431,-0.04765698,0.08 050362,-0.04448764,0.,0.,0.00108422,0.02387142,0.01073730,0.04401938,0 .,-0.29218926,-0.08746529,-0.00157262,-0.01179000,-0.00491151,0.,0.312 11883,0.,-0.09418946,-0.07538965,0.00111515,0.01175453,0.00452350,0.,0 .09531395,0.08050362,-0.23026385,-0.10725795,0.07574716,-0.01822711,-0 .01272202,0.00962215,0.00108422,0.00157262,-0.00111515,0.24509397,-0.1 0725795,-0.10641304,0.04373264,0.01272202,0.00752132,-0.00684302,-0.02 387142,-0.01179000,0.01175453,0.11609047,0.11104424,0.08157046,0.04709 473,-0.07538965,-0.00962215,-0.00684302,0.00452350,-0.01073730,-0.0049 1151,0.00452350,-0.08254431,-0.04765698,0.08050362,0.00315756,0.,0.,-0 .00006719,-0.00025227,0.00075094,0.00025260,0.,0.,-0.00006719,0.000252 27,-0.00075094,0.55908301,0.,0.00483667,0.00147022,-0.00018230,-0.0000 4384,-0.00009010,0.,0.00019959,0.00189887,0.00018230,-0.00004384,-0.00 009010,0.,0.41478299,0.,-0.02584004,-0.00377936,-0.00007929,0.00027985 ,0.00189183,0.,0.00153236,-0.00651950,0.00007929,0.00027985,0.00189183 ,0.,-0.05101776,0.54104550,-0.00006719,-0.00001398,-0.00019831,-0.0000 4460,-0.00005871,0.00002124,0.00008098,0.00005785,-0.00010927,0.000150 00,-0.00010056,-0.00020026,-0.23026386,-0.10716776,0.07587471,0.245093 97,0.00079208,0.00161712,0.00049714,0.00003959,0.00002786,0.00004947,0 .00028600,-0.00000160,0.00033613,0.00015529,0.00001841,-0.00070091,-0. 11265802,-0.10738098,0.04675251,0.11652034,0.11385131,0.00001248,0.000 86709,0.00023087,-0.00004827,-0.00009455,0.00001192,0.00018717,0.00009 032,0.00014813,0.00016156,-0.00021276,-0.00030462,0.07393361,0.0433904 3,-0.07442171,-0.08193637,-0.04666453,0.07769656,0.00025260,0.,0.,0.00 008098,0.00008113,0.00033204,0.00041609,0.,0.,0.00008098,-0.00008113,- 0.00033204,-0.04448764,0.,0.,0.00108422,0.00216609,0.02608529,0.044019 38,0.,-0.00685127,-0.00059398,-0.00012231,-0.00000253,0.00033580,0.,0. 00057891,-0.00213137,0.00012231,-0.00000253,0.00033580,0.,-0.04238991, -0.00587205,0.00157558,0.00056033,0.01612103,0.,0.04633007,0.,-0.00096 050,0.00053136,0.00001812,0.00008999,0.00014906,0.,0.00019405,-0.00010 604,-0.00001812,0.00008999,0.00014906,0.,0.00085212,-0.32518899,-0.001 11096,-0.00054501,-0.00782684,0.,0.00134344,0.34629238,-0.00006719,0.0 0001398,0.00019831,0.00015000,0.00010056,0.00020026,0.00008098,-0.0000 5785,0.00010927,-0.00004460,0.00005871,-0.00002124,-0.23026385,0.10716 776,-0.07587471,-0.01822711,0.01331252,-0.00878705,0.00108422,-0.00157 558,0.00111096,0.24509397,-0.00079208,0.00161712,0.00049714,-0.0001552 9,0.00001841,-0.00070091,-0.00028600,-0.00000160,0.00033613,-0.0000395 9,0.00002786,0.00004947,0.11265802,-0.10738098,0.04675251,-0.01331252, 0.00915770,-0.00626447,-0.00216609,0.00056033,-0.00054501,-0.11652034, 0.11385131,-0.00001248,0.00086709,0.00023087,-0.00016156,-0.00021276,- 0.00030462,-0.00018717,0.00009032,0.00014813,0.00004827,-0.00009455,0. 00001192,-0.07393361,0.04339043,-0.07442171,0.00878705,-0.00626447,0.0 0288713,-0.02608529,0.01612103,-0.00782684,0.08193637,-0.04666453,0.07 769656,0.00441689,-0.00072708,0.00127325,0.00021285,0.00002295,0.00164 447,-0.00023785,-0.00008377,0.00029745,0.00013849,0.00006355,-0.000453 50,0.00441689,-0.00144279,0.00026108,0.00013849,0.00044874,0.00009125, -0.00023785,-0.00030836,-0.00002017,0.00021285,-0.00154277,-0.00056980 ,0.45085799,-0.00072708,0.00357733,-0.00073511,0.00002295,0.00023935,- 0.00094944,-0.00015373,0.00012682,0.00069538,0.00013351,-0.00024953,-0 .00060529,0.02085594,-0.00679130,0.00925415,-0.00022137,0.00186652,0.0 0067688,-0.00024237,0.00154273,0.00029201,-0.00124351,-0.00522935,-0.0 0269966,0.06248374,0.52300800,-0.02237813,0.01292002,-0.00377936,0.001 32706,-0.00076618,-0.00651950,0.00020272,-0.00020859,0.00189183,0.0002 8200,-0.00007126,0.00189183,0.00814487,-0.00440097,0.00658927,-0.00021 988,0.00014285,-0.00022422,0.00007737,0.00119599,0.00047592,-0.0004639 9,-0.00288291,-0.00105080,-0.04418268,0.02550888,0.54104550,0.00085911 ,-0.00132689,0.00052969,-0.00012985,-0.00016428,0.00034573,0.00002761, -0.00008463,-0.00050687,0.00001802,-0.00007575,0.00003222,-0.00507530, 0.00151034,-0.00272867,0.00003618,-0.00006827,-0.00018130,0.00000052,- 0.00045599,-0.00008076,0.00053820,0.00171676,0.00068175,-0.04291434,0. 00449173,0.00255151,0.04575240,-0.00052082,0.00069081,-0.00007683,0.00 006387,0.00020923,-0.00007343,0.00017122,0.00014080,0.00052389,0.00002 255,-0.00003476,-0.00004313,0.00180960,0.00005879,0.00103963,-0.000083 36,0.00029940,0.00003022,-0.00003949,0.00011276,-0.00001699,-0.0001819 5,-0.00034792,-0.00038154,-0.00099853,-0.29473049,-0.08908568,-0.00143 043,0.31319288,0.00074469,-0.00044435,0.00023087,-0.00001536,-0.000207 26,0.00014813,-0.00026504,-0.00003354,-0.00030462,-0.00005775,0.000089 08,0.00001192,-0.00262287,0.00085637,-0.00105080,0.00002914,-0.0003645 5,-0.00010807,-0.00014929,0.00013196,0.00011423,0.00001045,0.00078118, 0.00069868,0.00061041,-0.08572360,-0.07442171,0.00055552,0.09429125,0. 07769656,-0.00507530,0.00307607,-0.00051441,0.00053820,-0.00007050,-0. 00184582,0.00000052,-0.00007585,0.00045683,0.00003618,0.00014817,0.000 12480,0.00085911,-0.00094170,0.00107444,0.00001802,-0.00005563,0.00006 067,0.00002761,0.00044967,0.00024875,-0.00012985,-0.00038072,0.0000396 4,-0.04291434,-0.00090834,-0.00508535,-0.00092889,-0.00041332,0.000918 58,0.04575240,0.00307607,-0.00152336,0.00029699,-0.00007050,0.00045679 ,0.00106569,0.00012759,0.00007793,0.00011965,-0.00005526,0.00004227,-0 .00045546,-0.00087570,0.00044576,-0.00053099,0.00006196,-0.00000771,0. 00009864,0.00030696,-0.00040923,-0.00022800,0.00003578,0.00024313,-0.0 0019527,-0.00090834,-0.04396321,0.00293603,-0.00100382,0.00257344,-0.0 3065104,-0.00100056,0.04459705,-0.00083182,0.00048025,0.00053136,0.000 16806,-0.00009703,-0.00010604,0.00008700,-0.00002931,0.00014906,0.0000 6888,-0.00006069,0.00014906,0.00024281,-0.00016347,0.00047592,-0.00000 201,-0.00003356,-0.00001513,-0.00007308,0.00032942,0.00024541,-0.00005 510,-0.00006145,0.00011423,0.00073796,-0.00042606,-0.32518899,0.000083 49,0.00123463,-0.00782684,0.00116345,-0.00067172,0.34629238,0.00153297 ,-0.00013177,0.00033138,0.00016794,0.00023580,0.00023646,0.00000147,0. 00001300,0.00005346,0.00007501,0.00019859,-0.00070713,0.00153297,-0.00 035636,0.00001377,0.00007501,0.00073289,0.00004848,0.00000147,-0.00004 607,-0.00003007,0.00016794,-0.00014434,-0.00030114,-0.23328905,-0.1109 1142,0.07842622,0.00231149,0.00145455,-0.00103167,0.00231149,0.0014575 2,-0.00102748,0.24757155,-0.00093784,0.00001696,-0.00042031,0.00000765 ,-0.00008856,-0.00026270,-0.00008530,-0.00001821,-0.00000634,-0.000057 26,0.00009340,0.00017702,-0.00102647,0.00047205,-0.00026184,0.00007847 ,-0.00039343,0.00007418,0.00007152,0.00000885,0.00001504,-0.00015943,0 .00016764,0.00020751,-0.10542116,-0.10435578,0.04233317,-0.02517049,-0 .01138091,0.01074205,0.00086701,-0.00066694,-0.00068962,0.11508991,0.1 1137373,0.00075716,-0.00042274,0.00023087,0.00017181,0.00011693,0.0001 4813,-0.00010602,0.00000547,0.00001192,-0.00010348,0.00024630,-0.00030 462,0.00063182,-0.00025941,-0.00022422,0.00008848,0.00000490,0.0001822 2,0.00011576,0.00000322,-0.00001513,-0.00006448,-0.00017212,-0.0001080 7,0.07454402,0.04233317,-0.07442171,-0.00981872,-0.00447757,0.00288713 ,0.02700387,0.01453000,-0.00782684,-0.08138086,-0.04762671,0.07769656, 0.00441689,0.00072708,-0.00127325,0.00013849,-0.00006355,0.00045350,-0 .00023785,0.00008377,-0.00029745,0.00021285,-0.00002295,-0.00164447,0. 00441689,0.00144279,-0.00026108,0.00021285,0.00154277,0.00056980,-0.00 023785,0.00030836,0.00002017,0.00013849,-0.00044874,-0.00009125,-0.012 39540,-0.01114936,0.00788379,0.00133606,-0.00047004,0.00054057,0.00133 606,-0.00066633,0.00026297,-0.00266231,0.00290348,-0.00205307,0.450857 99,0.00072708,0.00357733,-0.00073511,-0.00013351,-0.00024953,-0.000605 29,0.00015373,0.00012682,0.00069538,-0.00002295,0.00023935,-0.00094944 ,-0.02085594,-0.00679130,0.00925415,0.00124351,-0.00522935,-0.00269966 ,0.00024237,0.00154273,0.00029201,0.00022137,0.00186652,0.00067688,0.0 1114937,0.01002099,-0.00485318,-0.00114016,0.00066896,-0.00041746,-0.0 0060034,-0.00003118,-0.00012854,0.00320274,-0.00235420,0.00184329,-0.0 6248374,0.52300800,0.02237813,0.01292002,-0.00377936,-0.00028200,-0.00 007126,0.00189183,-0.00020272,-0.00020859,0.00189183,-0.00132706,-0.00 076618,-0.00651950,-0.00814487,-0.00440098,0.00658927,0.00046399,-0.00 288291,-0.00105080,-0.00007737,0.00119599,0.00047591,0.00021988,0.0001 4285,-0.00022422,-0.00788379,-0.00485318,0.00658927,0.00023365,0.00011 899,-0.00022422,0.00099707,-0.00066500,0.00047592,-0.00226468,0.001843 29,-0.00105080,0.04418268,0.02550888,0.54104550,0.00153297,0.00013177, -0.00033138,0.00007501,-0.00019859,0.00070713,0.00000147,-0.00001300,- 0.00005346,0.00016794,-0.00023580,-0.00023646,0.00153297,0.00035636,-0 .00001377,0.00016794,0.00014434,0.00030114,0.00000147,0.00004607,0.000 03007,0.00007501,-0.00073289,-0.00004848,-0.00266231,-0.00320274,0.002 26468,0.00029925,-0.00006852,0.00011682,0.00029925,-0.00013298,0.00002 567,-0.00079098,0.00094935,-0.00067129,-0.23328905,0.11091142,-0.07842 622,0.24757155,0.00093784,0.00001696,-0.00042031,0.00005726,0.00009340 ,0.00017702,0.00008530,-0.00001821,-0.00000634,-0.00000765,-0.00008856 ,-0.00026270,0.00102647,0.00047205,-0.00026184,0.00015943,0.00016764,0 .00020751,-0.00007152,0.00000885,0.00001504,-0.00007847,-0.00039343,0. 00007418,-0.00290348,-0.00235420,0.00184329,-0.00008362,0.00003633,0.0 0014190,0.00028352,-0.00018597,0.00007844,-0.00094935,0.00098126,-0.00 039964,0.10542116,-0.10435578,0.04233317,-0.11508991,0.11137373,-0.000 75716,-0.00042274,0.00023087,0.00010348,0.00024630,-0.00030462,0.00010 602,0.00000547,0.00001192,-0.00017181,0.00011693,0.00014813,-0.0006318 2,-0.00025941,-0.00022422,0.00006448,-0.00017212,-0.00010807,-0.000115 76,0.00000322,-0.00001513,-0.00008848,0.00000490,0.00018222,0.00205307 ,0.00184329,-0.00105080,-0.00033028,0.00015703,-0.00010807,0.00018893, 0.00006330,0.00011423,0.00067129,-0.00039964,0.00069868,-0.07454402,0. 04233317,-0.07442171,0.08138085,-0.04762671,0.07769656,-0.00507530,-0. 00307607,0.00051441,0.00003618,-0.00014817,-0.00012480,0.00000052,0.00 007585,-0.00045683,0.00053820,0.00007050,0.00184582,0.00085911,0.00094 170,-0.00107444,-0.00012985,0.00038072,-0.00003964,0.00002761,-0.00044 967,-0.00024875,0.00001802,0.00005563,-0.00006067,0.00133606,0.0006003 4,-0.00099707,-0.00000402,-0.00004924,0.00005509,-0.00062765,0.0000713 6,-0.00032183,0.00029925,-0.00028352,-0.00018893,-0.04291434,0.0009083 4,0.00508535,0.00231149,-0.00086701,-0.02700387,0.04575240,-0.00307607 ,-0.00152336,0.00029699,0.00005526,0.00004227,-0.00045545,-0.00012759, 0.00007793,0.00011965,0.00007050,0.00045679,0.00106569,0.00087570,0.00 044576,-0.00053099,-0.00003578,0.00024313,-0.00019527,-0.00030696,-0.0 0040923,-0.00022800,-0.00006196,-0.00000771,0.00009864,0.00066633,-0.0 0003118,-0.00066500,0.00006835,0.00001433,-0.00010187,-0.00007136,0.00 024603,-0.00010142,0.00013298,-0.00018597,0.00006330,0.00090834,-0.043 96321,0.00293603,-0.00145752,-0.00066694,0.01453000,0.00100056,0.04459 705,0.00083182,0.00048025,0.00053136,-0.00006888,-0.00006069,0.0001490 6,-0.00008700,-0.00002931,0.00014906,-0.00016806,-0.00009703,-0.000106 04,-0.00024280,-0.00016347,0.00047591,0.00005510,-0.00006145,0.0001142 3,0.00007308,0.00032942,0.00024541,0.00000201,-0.00003356,-0.00001513, -0.00026297,-0.00012854,0.00047592,-0.00002806,0.00001853,-0.00001513, 0.00032183,-0.00010142,0.00024541,-0.00002567,0.00007844,0.00011423,-0 .00073796,-0.00042606,-0.32518899,0.00102748,-0.00068962,-0.00782684,- 0.00116345,-0.00067172,0.34629238,0.00085911,0.00132689,-0.00052969,0. 00001802,0.00007575,-0.00003222,0.00002761,0.00008463,0.00050687,-0.00 012985,0.00016428,-0.00034573,-0.00507530,-0.00151034,0.00272867,0.000 53820,-0.00171676,-0.00068175,0.00000052,0.00045599,0.00008076,0.00003 618,0.00006827,0.00018130,0.00133606,0.00114016,-0.00023365,-0.0006276 5,0.00032721,0.00004000,-0.00000402,-0.00006835,0.00002806,0.00029925, 0.00008362,0.00033028,-0.04291434,-0.00449173,-0.00255151,0.00231149,0 .02517049,0.00981872,-0.00092889,0.00100382,-0.00008349,0.04575240,0.0 0052082,0.00069081,-0.00007683,-0.00002255,-0.00003476,-0.00004313,-0. 00017122,0.00014080,0.00052389,-0.00006387,0.00020923,-0.00007343,-0.0 0180960,0.00005879,0.00103963,0.00018195,-0.00034792,-0.00038154,0.000 03949,0.00011276,-0.00001699,0.00008336,0.00029940,0.00003022,0.000470 04,0.00066896,0.00011899,-0.00032721,0.00030923,-0.00007908,0.00004924 ,0.00001433,0.00001853,0.00006852,0.00003633,0.00015703,0.00099853,-0. 29473049,-0.08908568,-0.00145455,-0.01138091,-0.00447757,0.00041332,0. 00257344,0.00123463,0.00143043,0.31319288,-0.00074469,-0.00044435,0.00 023087,0.00005775,0.00008908,0.00001192,0.00026504,-0.00003354,-0.0003 0462,0.00001536,-0.00020726,0.00014813,0.00262287,0.00085637,-0.001050 80,-0.00001045,0.00078118,0.00069868,0.00014929,0.00013196,0.00011423, -0.00002914,-0.00036455,-0.00010807,-0.00054057,-0.00041746,-0.0002242 2,-0.00004000,-0.00007908,0.00018222,-0.00005509,-0.00010187,-0.000015 13,-0.00011682,0.00014190,-0.00010807,-0.00061041,-0.08572360,-0.07442 171,0.00103167,0.01074205,0.00288713,-0.00091858,-0.03065104,-0.007826 84,-0.00055552,0.09429125,0.07769656,-0.06081079,0.,0.,0.00113675,-0.0 0187701,-0.02402223,-0.00211432,0.,0.,0.00113675,0.00187701,0.02402223 ,-0.06081079,0.,0.,0.00113675,-0.02202271,-0.00977707,-0.00211432,0.,0 .,0.00113675,0.02202271,0.00977707,-0.12841542,0.03903156,-0.02759948, -0.00149880,0.00040669,0.00052071,-0.00149880,-0.00035537,-0.00055700, -0.01960546,0.01309047,-0.00925636,-0.12841542,-0.03903156,0.02759948, -0.01960546,-0.01309047,0.00925636,-0.00149880,0.00035537,0.00055700,- 0.00149881,-0.00040669,-0.00052071,0.42334020,0.,-0.06081079,0.,-0.001 87701,-0.00103063,0.01386924,0.,0.00222044,-0.02773849,0.00187701,-0.0 0103063,0.01386924,0.,-0.15095030,-0.03186913,0.00111495,-0.01444843,- 0.00504353,0.,-0.00129363,-0.00064317,-0.00111495,-0.01444843,-0.00504 353,0.03903156,-0.08334566,0.01593457,0.02354435,-0.01181287,0.0109889 5,-0.00035537,-0.00190915,0.00032159,-0.01004719,0.00629378,-0.0059454 3,-0.03903155,-0.08334566,0.01593457,0.01004719,0.00629378,-0.00594543 ,0.00035537,-0.00190915,0.00032159,-0.02354435,-0.01181287,0.01098895, 0.,0.42334020,0.,0.,-0.16221774,0.00051896,-0.00029962,-0.01132807,0., 0.00059924,-0.01132807,-0.00051896,-0.00029962,-0.01132807,0.,-0.03186 913,-0.07207822,-0.00159667,0.00912534,0.00208973,0.,-0.02898090,-0.00 781399,0.00159667,0.00912534,0.00208973,-0.02759948,0.01593457,-0.0720 7822,0.00870111,-0.00317991,0.00208973,-0.02509819,0.01449045,-0.00781 399,0.00710444,-0.00594543,0.00208973,0.02759948,0.01593457,-0.0720782 2,-0.00710444,-0.00594543,0.00208973,0.02509819,0.01449045,-0.00781399 ,-0.00870111,-0.00317991,0.00208973,0.,0.,0.42334020||0.,0.,-0.0002707 8,-0.00002256,0.00001302,0.00014379,0.,-0.00002604,0.00014379,0.000022 56,0.00001302,0.00014379,0.,0.00025529,0.00009026,0.00002256,-0.000131 22,-0.00006021,0.,-0.00014425,-0.00002337,-0.00002256,-0.00013122,-0.0 0006021,0.00022109,-0.00012764,0.00009026,-0.00012492,0.00004608,-0.00 006021,-0.00012492,0.00007212,-0.00002337,-0.00010237,0.00008515,-0.00 006021,-0.00022109,-0.00012764,0.00009026,0.00010237,0.00008515,-0.000 06021,0.00012492,0.00007212,-0.00002337,0.00012492,0.00004608,-0.00006 021,0.,0.,0.|||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:30:09 2019.