Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\T erm 3\Inorganic comp lab\Project\Phosphorus tetramethyl\[P(CH3)4]+_OPTFREQ.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]+ OPT_FREQ ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04896 1.04896 1.04896 H 0.42407 1.68333 1.68333 H 1.68333 0.42407 1.68333 H 1.68333 1.68333 0.42407 C -1.04896 -1.04896 1.04896 H -1.68333 -0.42407 1.68333 H -1.68333 -1.68333 0.42407 H -0.42407 -1.68333 1.68333 C 1.04896 -1.04896 -1.04896 H 0.42407 -1.68333 -1.68333 H 1.68333 -0.42407 -1.68333 H 1.68333 -1.68333 -0.42407 C -1.04896 1.04896 -1.04896 H -0.42407 1.68333 -1.68333 H -1.68333 0.42407 -1.68333 H -1.68333 1.68333 -0.42407 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 1.048956 1.048956 1.048956 2 1 0 0.424065 1.683330 1.683330 3 1 0 1.683330 0.424065 1.683330 4 1 0 1.683330 1.683330 0.424065 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -0.424065 1.683330 7 1 0 -1.683330 -1.683330 0.424065 8 1 0 -0.424065 -1.683330 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -0.424065 1.683330 -1.683330 15 1 0 -1.683330 0.424065 -1.683330 16 1 0 -1.683330 1.683330 -0.424065 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093321 1.780870 0.000000 4 H 1.093321 1.780870 1.780870 0.000000 5 C 2.966895 3.168218 3.168218 3.914238 0.000000 6 H 3.168218 2.980307 3.471847 4.166685 1.093321 7 H 3.914238 4.166685 4.166685 4.761176 1.093321 8 H 3.168218 3.471847 2.980307 4.166685 1.093321 9 C 2.966895 3.914238 3.168218 3.168218 2.966895 10 H 3.914238 4.761176 4.166685 4.166685 3.168218 11 H 3.168218 4.166685 3.471847 2.980307 3.914238 12 H 3.168218 4.166685 2.980307 3.471847 3.168218 13 C 2.966895 3.168218 3.914238 3.168218 2.966895 14 H 3.168218 3.471847 4.166685 2.980307 3.914238 15 H 3.914238 4.166685 4.761176 4.166685 3.168218 16 H 3.168218 2.980307 4.166685 3.471847 3.168218 17 P 1.816845 2.418064 2.418064 2.418064 1.816845 6 7 8 9 10 6 H 0.000000 7 H 1.780870 0.000000 8 H 1.780870 1.780870 0.000000 9 C 3.914238 3.168218 3.168218 0.000000 10 H 4.166685 2.980307 3.471847 1.093321 0.000000 11 H 4.761176 4.166685 4.166685 1.093321 1.780870 12 H 4.166685 3.471847 2.980307 1.093321 1.780870 13 C 3.168218 3.168218 3.914238 2.966895 3.168218 14 H 4.166685 4.166685 4.761176 3.168218 3.471847 15 H 3.471847 2.980307 4.166685 3.168218 2.980307 16 H 2.980307 3.471847 4.166685 3.914238 4.166685 17 P 2.418064 2.418064 2.418064 1.816845 2.418064 11 12 13 14 15 11 H 0.000000 12 H 1.780870 0.000000 13 C 3.168218 3.914238 0.000000 14 H 2.980307 4.166685 1.093321 0.000000 15 H 3.471847 4.166685 1.093321 1.780870 0.000000 16 H 4.166685 4.761176 1.093321 1.780870 1.780870 17 P 2.418064 2.418064 1.816845 2.418064 2.418064 16 17 16 H 0.000000 17 P 2.418064 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 1.048956 1.048956 1.048956 2 1 0 0.424065 1.683330 1.683330 3 1 0 1.683330 0.424065 1.683330 4 1 0 1.683330 1.683330 0.424065 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -0.424065 1.683330 7 1 0 -1.683330 -1.683330 0.424065 8 1 0 -0.424065 -1.683330 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -0.424065 1.683330 -1.683330 15 1 0 -1.683330 0.424065 -1.683330 16 1 0 -1.683330 1.683330 -0.424065 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080633 3.3080633 3.3080633 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 262.6466904011 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) = -500.827173408 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.10539602D+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= 3.22D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.79D-04 4.65D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.97D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.60D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.09D-11 1.82D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.44D-13 8.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 Alpha occ. eigenvalues -- -6.80817 -4.96971 -4.96971 -4.96971 -0.99267 Alpha occ. eigenvalues -- -0.89083 -0.89083 -0.89083 -0.73286 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60234 -0.60234 -0.57886 Alpha occ. eigenvalues -- -0.57886 -0.57886 -0.53916 -0.53916 -0.53916 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10167 -0.05127 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03836 -0.03836 -0.03836 Alpha virt. eigenvalues -- 0.00625 0.00625 0.00625 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19732 0.19732 0.19732 0.24749 Alpha virt. eigenvalues -- 0.24749 0.29692 0.43556 0.43556 0.43556 Alpha virt. eigenvalues -- 0.46710 0.46710 0.46710 0.47363 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57674 0.57674 0.57674 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69744 0.69744 0.69744 Alpha virt. eigenvalues -- 0.71090 0.71588 0.71588 0.71588 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81613 0.81613 1.09579 Alpha virt. eigenvalues -- 1.09579 1.09579 1.22834 1.22834 1.22834 Alpha virt. eigenvalues -- 1.23822 1.30738 1.30738 1.50595 1.50595 Alpha virt. eigenvalues -- 1.50595 1.75100 1.85204 1.85204 1.85204 Alpha virt. eigenvalues -- 1.85302 1.87362 1.87362 1.87947 1.87947 Alpha virt. eigenvalues -- 1.87947 1.93232 1.93232 1.93232 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14727 2.14727 2.14727 Alpha virt. eigenvalues -- 2.19163 2.19163 2.19163 2.19470 2.19470 Alpha virt. eigenvalues -- 2.41846 2.47393 2.47393 2.47393 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67372 Alpha virt. eigenvalues -- 2.67372 2.67372 2.95825 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22435 3.22435 3.22435 3.24305 Alpha virt. eigenvalues -- 3.24305 3.25123 3.25123 3.25123 3.34988 Alpha virt. eigenvalues -- 4.26254 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 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 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -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 0.00047 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -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 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -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 -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 19 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 20 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 24 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 25 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 29 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 30 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 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 -0.00016 -0.00011 0.00011 34 2PY 0.00005 0.00011 -0.00011 -0.00016 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 0.00047 0.00027 -0.00135 38 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00135 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00447 0.00453 -0.00452 41 4YY -0.00004 -0.00453 0.00453 0.00447 -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 -0.00005 -0.00008 0.00012 45 4YZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 46 6 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 47 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 48 3PX -0.00003 -0.00009 0.00006 0.00001 -0.00008 49 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 50 3PZ 0.00003 0.00006 -0.00009 -0.00001 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 0.00006 0.00009 -0.00008 54 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 57 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 58 3PX 0.00001 0.00007 -0.00010 -0.00007 0.00009 59 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 60 3PZ 0.00003 0.00006 -0.00001 -0.00009 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 -0.00016 0.00011 -0.00011 64 2PY 0.00005 -0.00011 0.00011 -0.00016 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 0.00047 -0.00027 0.00135 68 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 69 3PZ -0.00004 0.00047 -0.00027 0.00027 -0.00135 70 4XX -0.00004 0.00453 -0.00447 0.00453 -0.00452 71 4YY -0.00004 0.00453 -0.00453 0.00447 -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 0.00005 -0.00008 0.00012 75 4YZ -0.00008 0.00005 -0.00008 0.00005 -0.00012 76 10 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 77 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 78 3PX -0.00001 0.00007 -0.00010 0.00007 -0.00009 79 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 80 3PZ -0.00003 0.00006 -0.00001 0.00009 -0.00008 81 11 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 82 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 83 3PX 0.00003 -0.00009 0.00006 -0.00001 0.00008 84 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 85 3PZ -0.00003 0.00006 -0.00009 0.00001 -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 0.00006 -0.00009 0.00008 89 3PY -0.00003 0.00001 -0.00009 0.00006 -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 -0.00016 0.00011 0.00011 94 2PY -0.00005 0.00011 0.00011 -0.00016 -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 0.00047 -0.00027 -0.00135 98 3PY 0.00004 -0.00027 -0.00027 0.00047 0.00135 99 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00135 100 4XX -0.00004 0.00453 0.00447 -0.00453 -0.00452 101 4YY -0.00004 0.00453 0.00453 -0.00447 -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 0.00005 -0.00008 -0.00012 105 4YZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 106 14 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 107 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 108 3PX 0.00001 -0.00007 -0.00010 0.00007 0.00009 109 3PY 0.00003 -0.00009 -0.00001 0.00006 0.00008 110 3PZ -0.00003 0.00006 0.00001 -0.00009 -0.00008 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 -0.00003 0.00009 0.00006 -0.00001 -0.00008 114 3PY -0.00001 0.00007 0.00007 -0.00010 -0.00009 115 3PZ -0.00003 0.00006 0.00009 -0.00001 -0.00008 116 16 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 117 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 118 3PX -0.00003 0.00001 0.00006 -0.00009 -0.00008 119 3PY 0.00003 -0.00001 -0.00009 0.00006 0.00008 120 3PZ 0.00001 -0.00010 -0.00007 0.00007 0.00009 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 0.00051 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 129 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 130 4S 0.00415 0.00000 0.00000 0.00000 0.01584 131 4PX 0.00000 0.00000 0.00264 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00264 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 0.00000 0.00005 0.00000 139 5YZ 0.00000 0.00000 0.00005 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -6.80817 -4.96971 -4.96971 -4.96971 -0.99267 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 0.00013 0.00036 0.00036 -0.02701 4 2PY 0.00030 0.00036 0.00013 0.00036 -0.02701 5 2PZ 0.00030 0.00036 0.00036 0.00013 -0.02701 6 3S -0.00138 -0.00293 -0.00293 -0.00293 0.13654 7 3PX -0.00075 0.00010 0.00039 0.00039 -0.01248 8 3PY -0.00075 0.00039 0.00010 0.00039 -0.01248 9 3PZ -0.00075 0.00039 0.00039 0.00010 -0.01248 10 4XX -0.00011 0.00013 -0.00032 -0.00032 -0.00150 11 4YY -0.00011 -0.00032 0.00013 -0.00032 -0.00150 12 4ZZ -0.00011 -0.00032 -0.00032 0.00013 -0.00150 13 4XY 0.00006 -0.00011 -0.00011 -0.00024 0.00363 14 4XZ 0.00006 -0.00011 -0.00024 -0.00011 0.00363 15 4YZ 0.00006 -0.00024 -0.00011 -0.00011 0.00363 16 2 H 1S 0.00016 0.00028 0.00019 0.00019 0.04310 17 2S 0.00179 0.00004 0.00200 0.00200 0.00896 18 3PX -0.00001 0.00006 -0.00010 -0.00010 0.00190 19 3PY -0.00016 -0.00004 -0.00014 -0.00023 -0.00332 20 3PZ -0.00016 -0.00004 -0.00023 -0.00014 -0.00332 21 3 H 1S 0.00016 0.00019 0.00028 0.00019 0.04310 22 2S 0.00179 0.00200 0.00004 0.00200 0.00896 23 3PX -0.00016 -0.00014 -0.00004 -0.00023 -0.00332 24 3PY -0.00001 -0.00010 0.00006 -0.00010 0.00190 25 3PZ -0.00016 -0.00023 -0.00004 -0.00014 -0.00332 26 4 H 1S 0.00016 0.00019 0.00019 0.00028 0.04310 27 2S 0.00179 0.00200 0.00200 0.00004 0.00896 28 3PX -0.00016 -0.00014 -0.00023 -0.00004 -0.00332 29 3PY -0.00016 -0.00023 -0.00014 -0.00004 -0.00332 30 3PZ -0.00001 -0.00010 -0.00010 0.00006 0.00190 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 0.00013 0.00036 -0.00036 0.02701 34 2PY -0.00030 0.00036 0.00013 -0.00036 0.02701 35 2PZ 0.00030 -0.00036 -0.00036 0.00013 -0.02701 36 3S -0.00138 0.00293 0.00293 -0.00293 0.13654 37 3PX 0.00075 0.00010 0.00039 -0.00039 0.01248 38 3PY 0.00075 0.00039 0.00010 -0.00039 0.01248 39 3PZ -0.00075 -0.00039 -0.00039 0.00010 -0.01248 40 4XX -0.00011 -0.00013 0.00032 -0.00032 -0.00150 41 4YY -0.00011 0.00032 -0.00013 -0.00032 -0.00150 42 4ZZ -0.00011 0.00032 0.00032 0.00013 -0.00150 43 4XY 0.00006 0.00011 0.00011 -0.00024 0.00363 44 4XZ -0.00006 -0.00011 -0.00024 0.00011 -0.00363 45 4YZ -0.00006 -0.00024 -0.00011 0.00011 -0.00363 46 6 H 1S 0.00016 -0.00019 -0.00028 0.00019 0.04310 47 2S 0.00179 -0.00200 -0.00004 0.00200 0.00896 48 3PX 0.00016 -0.00014 -0.00004 0.00023 0.00332 49 3PY 0.00001 -0.00010 0.00006 0.00010 -0.00190 50 3PZ -0.00016 0.00023 0.00004 -0.00014 -0.00332 51 7 H 1S 0.00016 -0.00019 -0.00019 0.00028 0.04310 52 2S 0.00179 -0.00200 -0.00200 0.00004 0.00896 53 3PX 0.00016 -0.00014 -0.00023 0.00004 0.00332 54 3PY 0.00016 -0.00023 -0.00014 0.00004 0.00332 55 3PZ -0.00001 0.00010 0.00010 0.00006 0.00190 56 8 H 1S 0.00016 -0.00028 -0.00019 0.00019 0.04310 57 2S 0.00179 -0.00004 -0.00200 0.00200 0.00896 58 3PX 0.00001 0.00006 -0.00010 0.00010 -0.00190 59 3PY 0.00016 -0.00004 -0.00014 0.00023 0.00332 60 3PZ -0.00016 0.00004 0.00023 -0.00014 -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 0.00013 -0.00036 -0.00036 -0.02701 64 2PY -0.00030 -0.00036 0.00013 0.00036 0.02701 65 2PZ -0.00030 -0.00036 0.00036 0.00013 0.02701 66 3S -0.00138 -0.00293 0.00293 0.00293 0.13654 67 3PX -0.00075 0.00010 -0.00039 -0.00039 -0.01248 68 3PY 0.00075 -0.00039 0.00010 0.00039 0.01248 69 3PZ 0.00075 -0.00039 0.00039 0.00010 0.01248 70 4XX -0.00011 0.00013 0.00032 0.00032 -0.00150 71 4YY -0.00011 -0.00032 -0.00013 0.00032 -0.00150 72 4ZZ -0.00011 -0.00032 0.00032 -0.00013 -0.00150 73 4XY -0.00006 0.00011 -0.00011 -0.00024 -0.00363 74 4XZ -0.00006 0.00011 -0.00024 -0.00011 -0.00363 75 4YZ 0.00006 -0.00024 0.00011 0.00011 0.00363 76 10 H 1S 0.00016 0.00028 -0.00019 -0.00019 0.04310 77 2S 0.00179 0.00004 -0.00200 -0.00200 0.00896 78 3PX -0.00001 0.00006 0.00010 0.00010 0.00190 79 3PY 0.00016 0.00004 -0.00014 -0.00023 0.00332 80 3PZ 0.00016 0.00004 -0.00023 -0.00014 0.00332 81 11 H 1S 0.00016 0.00019 -0.00028 -0.00019 0.04310 82 2S 0.00179 0.00200 -0.00004 -0.00200 0.00896 83 3PX -0.00016 -0.00014 0.00004 0.00023 -0.00332 84 3PY 0.00001 0.00010 0.00006 -0.00010 -0.00190 85 3PZ 0.00016 0.00023 -0.00004 -0.00014 0.00332 86 12 H 1S 0.00016 0.00019 -0.00019 -0.00028 0.04310 87 2S 0.00179 0.00200 -0.00200 -0.00004 0.00896 88 3PX -0.00016 -0.00014 0.00023 0.00004 -0.00332 89 3PY 0.00016 0.00023 -0.00014 -0.00004 0.00332 90 3PZ 0.00001 0.00010 -0.00010 0.00006 -0.00190 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 0.00013 -0.00036 0.00036 0.02701 94 2PY 0.00030 -0.00036 0.00013 -0.00036 -0.02701 95 2PZ -0.00030 0.00036 -0.00036 0.00013 0.02701 96 3S -0.00138 0.00293 -0.00293 0.00293 0.13654 97 3PX 0.00075 0.00010 -0.00039 0.00039 0.01248 98 3PY -0.00075 -0.00039 0.00010 -0.00039 -0.01248 99 3PZ 0.00075 0.00039 -0.00039 0.00010 0.01248 100 4XX -0.00011 -0.00013 -0.00032 0.00032 -0.00150 101 4YY -0.00011 0.00032 0.00013 0.00032 -0.00150 102 4ZZ -0.00011 0.00032 -0.00032 -0.00013 -0.00150 103 4XY -0.00006 -0.00011 0.00011 -0.00024 -0.00363 104 4XZ 0.00006 0.00011 -0.00024 0.00011 0.00363 105 4YZ -0.00006 -0.00024 0.00011 -0.00011 -0.00363 106 14 H 1S 0.00016 -0.00028 0.00019 -0.00019 0.04310 107 2S 0.00179 -0.00004 0.00200 -0.00200 0.00896 108 3PX 0.00001 0.00006 0.00010 -0.00010 -0.00190 109 3PY -0.00016 0.00004 -0.00014 0.00023 -0.00332 110 3PZ 0.00016 -0.00004 0.00023 -0.00014 0.00332 111 15 H 1S 0.00016 -0.00019 0.00028 -0.00019 0.04310 112 2S 0.00179 -0.00200 0.00004 -0.00200 0.00896 113 3PX 0.00016 -0.00014 0.00004 -0.00023 0.00332 114 3PY -0.00001 0.00010 0.00006 0.00010 0.00190 115 3PZ 0.00016 -0.00023 0.00004 -0.00014 0.00332 116 16 H 1S 0.00016 -0.00019 0.00019 -0.00028 0.04310 117 2S 0.00179 -0.00200 0.00200 -0.00004 0.00896 118 3PX 0.00016 -0.00014 0.00023 -0.00004 0.00332 119 3PY -0.00016 0.00023 -0.00014 0.00004 -0.00332 120 3PZ 0.00001 -0.00010 0.00010 0.00006 -0.00190 121 17 P 1S -0.27410 0.00000 0.00000 0.00000 0.04868 122 2S 1.02363 0.00000 0.00000 0.00000 -0.22105 123 2PX 0.00000 0.99156 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.99156 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.99156 0.00000 126 3S 0.07955 0.00000 0.00000 0.00000 0.44432 127 3PX 0.00000 0.03079 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.03079 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.03079 0.00000 130 4S -0.02338 0.00000 0.00000 0.00000 0.04224 131 4PX 0.00000 -0.01052 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 -0.01052 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.01052 0.00000 134 5XX -0.01862 0.00000 0.00000 0.00000 -0.00134 135 5YY -0.01862 0.00000 0.00000 0.00000 -0.00134 136 5ZZ -0.01862 0.00000 0.00000 0.00000 -0.00134 137 5XY 0.00000 0.00000 0.00000 0.00122 0.00000 138 5XZ 0.00000 0.00000 0.00122 0.00000 0.00000 139 5YZ 0.00000 0.00122 0.00000 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -0.89083 -0.89083 -0.89083 -0.73286 -0.63376 1 1 C 1S -0.10048 -0.10048 -0.10048 0.05485 0.01269 2 2S 0.19378 0.19378 0.19378 -0.10916 -0.02089 3 2PX -0.00406 -0.00406 0.01156 -0.08704 -0.13104 4 2PY -0.00406 0.01156 -0.00406 -0.08704 0.09991 5 2PZ 0.01156 -0.00406 -0.00406 -0.08704 -0.13104 6 3S 0.18836 0.18836 0.18836 -0.12185 -0.06159 7 3PX -0.00554 -0.00554 -0.00223 -0.02256 -0.04206 8 3PY -0.00554 -0.00223 -0.00554 -0.02256 0.04736 9 3PZ -0.00223 -0.00554 -0.00554 -0.02256 -0.04206 10 4XX -0.00346 -0.00346 -0.00450 0.00322 0.00359 11 4YY -0.00346 -0.00450 -0.00346 0.00322 -0.00282 12 4ZZ -0.00450 -0.00346 -0.00346 0.00322 0.00359 13 4XY 0.00077 -0.00011 -0.00011 0.00603 0.00477 14 4XZ -0.00011 0.00077 -0.00011 0.00603 -0.00261 15 4YZ -0.00011 -0.00011 0.00077 0.00603 0.00477 16 2 H 1S 0.07225 0.07225 0.06419 -0.07236 0.02650 17 2S 0.02226 0.02226 0.01431 -0.04163 0.01566 18 3PX 0.00349 0.00349 0.00384 -0.00475 -0.00284 19 3PY -0.00456 -0.00396 -0.00354 0.00179 0.00054 20 3PZ -0.00396 -0.00456 -0.00354 0.00179 -0.00370 21 3 H 1S 0.07225 0.06419 0.07225 -0.07236 -0.13676 22 2S 0.02226 0.01431 0.02226 -0.04163 -0.09484 23 3PX -0.00456 -0.00354 -0.00396 0.00179 0.00313 24 3PY 0.00349 0.00384 0.00349 -0.00475 -0.00231 25 3PZ -0.00396 -0.00354 -0.00456 0.00179 0.00313 26 4 H 1S 0.06419 0.07225 0.07225 -0.07236 0.02650 27 2S 0.01431 0.02226 0.02226 -0.04163 0.01566 28 3PX -0.00354 -0.00456 -0.00396 0.00179 -0.00370 29 3PY -0.00354 -0.00396 -0.00456 0.00179 0.00054 30 3PZ 0.00384 0.00349 0.00349 -0.00475 -0.00284 31 5 C 1S -0.10048 0.10048 0.10048 0.05485 -0.01269 32 2S 0.19378 -0.19378 -0.19378 -0.10916 0.02089 33 2PX 0.00406 -0.00406 0.01156 0.08704 -0.13104 34 2PY 0.00406 0.01156 -0.00406 0.08704 0.09991 35 2PZ 0.01156 0.00406 0.00406 -0.08704 0.13104 36 3S 0.18836 -0.18836 -0.18836 -0.12185 0.06159 37 3PX 0.00554 -0.00554 -0.00223 0.02256 -0.04206 38 3PY 0.00554 -0.00223 -0.00554 0.02256 0.04736 39 3PZ -0.00223 0.00554 0.00554 -0.02256 0.04206 40 4XX -0.00346 0.00346 0.00450 0.00322 -0.00359 41 4YY -0.00346 0.00450 0.00346 0.00322 0.00282 42 4ZZ -0.00450 0.00346 0.00346 0.00322 -0.00359 43 4XY 0.00077 0.00011 0.00011 0.00603 -0.00477 44 4XZ 0.00011 0.00077 -0.00011 -0.00603 -0.00261 45 4YZ 0.00011 -0.00011 0.00077 -0.00603 0.00477 46 6 H 1S 0.07225 -0.06419 -0.07225 -0.07236 0.13676 47 2S 0.02226 -0.01431 -0.02226 -0.04163 0.09484 48 3PX 0.00456 -0.00354 -0.00396 -0.00179 0.00313 49 3PY -0.00349 0.00384 0.00349 0.00475 -0.00231 50 3PZ -0.00396 0.00354 0.00456 0.00179 -0.00313 51 7 H 1S 0.06419 -0.07225 -0.07225 -0.07236 -0.02650 52 2S 0.01431 -0.02226 -0.02226 -0.04163 -0.01566 53 3PX 0.00354 -0.00456 -0.00396 -0.00179 -0.00370 54 3PY 0.00354 -0.00396 -0.00456 -0.00179 0.00054 55 3PZ 0.00384 -0.00349 -0.00349 -0.00475 0.00284 56 8 H 1S 0.07225 -0.07225 -0.06419 -0.07236 -0.02650 57 2S 0.02226 -0.02226 -0.01431 -0.04163 -0.01566 58 3PX -0.00349 0.00349 0.00384 0.00475 -0.00284 59 3PY 0.00456 -0.00396 -0.00354 -0.00179 0.00054 60 3PZ -0.00396 0.00456 0.00354 0.00179 0.00370 61 9 C 1S 0.10048 0.10048 -0.10048 0.05485 -0.01269 62 2S -0.19378 -0.19378 0.19378 -0.10916 0.02089 63 2PX 0.00406 0.00406 0.01156 -0.08704 0.13104 64 2PY -0.00406 0.01156 0.00406 0.08704 0.09991 65 2PZ 0.01156 -0.00406 0.00406 0.08704 -0.13104 66 3S -0.18836 -0.18836 0.18836 -0.12185 0.06159 67 3PX 0.00554 0.00554 -0.00223 -0.02256 0.04206 68 3PY -0.00554 -0.00223 0.00554 0.02256 0.04736 69 3PZ -0.00223 -0.00554 0.00554 0.02256 -0.04206 70 4XX 0.00346 0.00346 -0.00450 0.00322 -0.00359 71 4YY 0.00346 0.00450 -0.00346 0.00322 0.00282 72 4ZZ 0.00450 0.00346 -0.00346 0.00322 -0.00359 73 4XY 0.00077 -0.00011 0.00011 -0.00603 0.00477 74 4XZ -0.00011 0.00077 0.00011 -0.00603 -0.00261 75 4YZ 0.00011 0.00011 0.00077 0.00603 -0.00477 76 10 H 1S -0.07225 -0.07225 0.06419 -0.07236 -0.02650 77 2S -0.02226 -0.02226 0.01431 -0.04163 -0.01566 78 3PX -0.00349 -0.00349 0.00384 -0.00475 0.00284 79 3PY -0.00456 -0.00396 0.00354 -0.00179 0.00054 80 3PZ -0.00396 -0.00456 0.00354 -0.00179 -0.00370 81 11 H 1S -0.07225 -0.06419 0.07225 -0.07236 0.13676 82 2S -0.02226 -0.01431 0.02226 -0.04163 0.09484 83 3PX 0.00456 0.00354 -0.00396 0.00179 -0.00313 84 3PY 0.00349 0.00384 -0.00349 0.00475 -0.00231 85 3PZ -0.00396 -0.00354 0.00456 -0.00179 0.00313 86 12 H 1S -0.06419 -0.07225 0.07225 -0.07236 -0.02650 87 2S -0.01431 -0.02226 0.02226 -0.04163 -0.01566 88 3PX 0.00354 0.00456 -0.00396 0.00179 0.00370 89 3PY -0.00354 -0.00396 0.00456 -0.00179 0.00054 90 3PZ 0.00384 0.00349 -0.00349 0.00475 -0.00284 91 13 C 1S 0.10048 -0.10048 0.10048 0.05485 0.01269 92 2S -0.19378 0.19378 -0.19378 -0.10916 -0.02089 93 2PX -0.00406 0.00406 0.01156 0.08704 0.13104 94 2PY 0.00406 0.01156 0.00406 -0.08704 0.09991 95 2PZ 0.01156 0.00406 -0.00406 0.08704 0.13104 96 3S -0.18836 0.18836 -0.18836 -0.12185 -0.06159 97 3PX -0.00554 0.00554 -0.00223 0.02256 0.04206 98 3PY 0.00554 -0.00223 0.00554 -0.02256 0.04736 99 3PZ -0.00223 0.00554 -0.00554 0.02256 0.04206 100 4XX 0.00346 -0.00346 0.00450 0.00322 0.00359 101 4YY 0.00346 -0.00450 0.00346 0.00322 -0.00282 102 4ZZ 0.00450 -0.00346 0.00346 0.00322 0.00359 103 4XY 0.00077 0.00011 -0.00011 -0.00603 -0.00477 104 4XZ 0.00011 0.00077 0.00011 0.00603 -0.00261 105 4YZ -0.00011 0.00011 0.00077 -0.00603 -0.00477 106 14 H 1S -0.07225 0.07225 -0.06419 -0.07236 0.02650 107 2S -0.02226 0.02226 -0.01431 -0.04163 0.01566 108 3PX 0.00349 -0.00349 0.00384 0.00475 0.00284 109 3PY 0.00456 -0.00396 0.00354 0.00179 0.00054 110 3PZ -0.00396 0.00456 -0.00354 -0.00179 0.00370 111 15 H 1S -0.07225 0.06419 -0.07225 -0.07236 -0.13676 112 2S -0.02226 0.01431 -0.02226 -0.04163 -0.09484 113 3PX -0.00456 0.00354 -0.00396 -0.00179 -0.00313 114 3PY -0.00349 0.00384 -0.00349 -0.00475 -0.00231 115 3PZ -0.00396 0.00354 -0.00456 -0.00179 -0.00313 116 16 H 1S -0.06419 0.07225 -0.07225 -0.07236 0.02650 117 2S -0.01431 0.02226 -0.02226 -0.04163 0.01566 118 3PX -0.00354 0.00456 -0.00396 -0.00179 0.00370 119 3PY 0.00354 -0.00396 0.00456 0.00179 0.00054 120 3PZ 0.00384 -0.00349 0.00349 0.00475 0.00284 121 17 P 1S 0.00000 0.00000 0.00000 0.04870 0.00000 122 2S 0.00000 0.00000 0.00000 -0.21791 0.00000 123 2PX 0.00000 0.00000 -0.07493 0.00000 0.00000 124 2PY 0.00000 -0.07493 0.00000 0.00000 -0.10849 125 2PZ -0.07493 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.50118 0.00000 127 3PX 0.00000 0.00000 0.16752 0.00000 0.00000 128 3PY 0.00000 0.16752 0.00000 0.00000 0.27155 129 3PZ 0.16752 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.20466 0.00000 131 4PX 0.00000 0.00000 -0.00384 0.00000 0.00000 132 4PY 0.00000 -0.00384 0.00000 0.00000 0.14683 133 4PZ -0.00384 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.00693 0.00000 135 5YY 0.00000 0.00000 0.00000 -0.00693 0.00000 136 5ZZ 0.00000 0.00000 0.00000 -0.00693 0.00000 137 5XY 0.03678 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.03678 0.00000 0.00000 -0.00851 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 -- -0.63376 -0.63376 -0.60234 -0.60234 -0.57886 1 1 C 1S 0.01269 0.01269 0.00000 0.00000 0.00000 2 2S -0.02089 -0.02089 0.00000 0.00000 0.00000 3 2PX -0.13104 0.09991 -0.02404 0.18317 0.16565 4 2PY -0.13104 -0.13104 -0.14661 -0.11241 0.00000 5 2PZ 0.09991 -0.13104 0.17065 -0.07076 -0.16565 6 3S -0.06159 -0.06159 0.00000 0.00000 0.00000 7 3PX -0.04206 0.04736 -0.01398 0.10649 0.08165 8 3PY -0.04206 -0.04206 -0.08523 -0.06535 0.00000 9 3PZ 0.04736 -0.04206 0.09921 -0.04114 -0.08165 10 4XX 0.00359 -0.00282 0.00038 -0.00293 -0.00184 11 4YY 0.00359 0.00359 0.00235 0.00180 0.00000 12 4ZZ -0.00282 0.00359 -0.00273 0.00113 0.00184 13 4XY -0.00261 0.00477 -0.00627 0.00260 0.00807 14 4XZ 0.00477 0.00477 0.00539 0.00413 0.00000 15 4YZ 0.00477 -0.00261 0.00088 -0.00673 -0.00807 16 2 H 1S 0.02650 -0.13676 0.01719 -0.13097 -0.12420 17 2S 0.01566 -0.09484 0.01061 -0.08081 -0.09008 18 3PX -0.00284 -0.00231 0.00005 -0.00041 -0.00061 19 3PY -0.00370 0.00313 -0.00319 0.00264 0.00410 20 3PZ 0.00054 0.00313 0.00240 0.00338 0.00114 21 3 H 1S 0.02650 0.02650 0.10483 0.08037 0.00000 22 2S 0.01566 0.01566 0.06468 0.04959 0.00000 23 3PX -0.00370 0.00054 -0.00412 0.00039 0.00263 24 3PY -0.00284 -0.00284 0.00033 0.00025 0.00000 25 3PZ 0.00054 -0.00370 -0.00070 -0.00408 -0.00263 26 4 H 1S -0.13676 0.02650 -0.12202 0.05060 0.12420 27 2S -0.09484 0.01566 -0.07529 0.03122 0.09008 28 3PX 0.00313 0.00054 0.00388 0.00144 -0.00114 29 3PY 0.00313 -0.00370 0.00173 -0.00377 -0.00410 30 3PZ -0.00231 -0.00284 -0.00038 0.00016 0.00061 31 5 C 1S 0.01269 -0.01269 0.00000 0.00000 0.00000 32 2S -0.02089 0.02089 0.00000 0.00000 0.00000 33 2PX 0.13104 0.09991 0.02404 -0.18317 0.16565 34 2PY 0.13104 -0.13104 0.14661 0.11241 0.00000 35 2PZ 0.09991 0.13104 0.17065 -0.07076 0.16565 36 3S -0.06159 0.06159 0.00000 0.00000 0.00000 37 3PX 0.04206 0.04736 0.01398 -0.10649 0.08165 38 3PY 0.04206 -0.04206 0.08523 0.06535 0.00000 39 3PZ 0.04736 0.04206 0.09921 -0.04114 0.08165 40 4XX 0.00359 0.00282 0.00038 -0.00293 0.00184 41 4YY 0.00359 -0.00359 0.00235 0.00180 0.00000 42 4ZZ -0.00282 -0.00359 -0.00273 0.00113 -0.00184 43 4XY -0.00261 -0.00477 -0.00627 0.00260 -0.00807 44 4XZ -0.00477 0.00477 -0.00539 -0.00413 0.00000 45 4YZ -0.00477 -0.00261 -0.00088 0.00673 -0.00807 46 6 H 1S 0.02650 -0.02650 0.10483 0.08037 0.00000 47 2S 0.01566 -0.01566 0.06468 0.04959 0.00000 48 3PX 0.00370 0.00054 0.00412 -0.00039 0.00263 49 3PY 0.00284 -0.00284 -0.00033 -0.00025 0.00000 50 3PZ 0.00054 0.00370 -0.00070 -0.00408 0.00263 51 7 H 1S -0.13676 -0.02650 -0.12202 0.05060 -0.12420 52 2S -0.09484 -0.01566 -0.07529 0.03122 -0.09008 53 3PX -0.00313 0.00054 -0.00388 -0.00144 -0.00114 54 3PY -0.00313 -0.00370 -0.00173 0.00377 -0.00410 55 3PZ -0.00231 0.00284 -0.00038 0.00016 -0.00061 56 8 H 1S 0.02650 0.13676 0.01719 -0.13097 0.12420 57 2S 0.01566 0.09484 0.01061 -0.08081 0.09008 58 3PX 0.00284 -0.00231 -0.00005 0.00041 -0.00061 59 3PY 0.00370 0.00313 0.00319 -0.00264 0.00410 60 3PZ 0.00054 -0.00313 0.00240 0.00338 -0.00114 61 9 C 1S -0.01269 0.01269 0.00000 0.00000 0.00000 62 2S 0.02089 -0.02089 0.00000 0.00000 0.00000 63 2PX 0.13104 0.09991 -0.02404 0.18317 -0.16565 64 2PY -0.13104 0.13104 0.14661 0.11241 0.00000 65 2PZ 0.09991 0.13104 -0.17065 0.07076 -0.16565 66 3S 0.06159 -0.06159 0.00000 0.00000 0.00000 67 3PX 0.04206 0.04736 -0.01398 0.10649 -0.08165 68 3PY -0.04206 0.04206 0.08523 0.06535 0.00000 69 3PZ 0.04736 0.04206 -0.09921 0.04114 -0.08165 70 4XX -0.00359 -0.00282 0.00038 -0.00293 0.00184 71 4YY -0.00359 0.00359 0.00235 0.00180 0.00000 72 4ZZ 0.00282 0.00359 -0.00273 0.00113 -0.00184 73 4XY -0.00261 -0.00477 0.00627 -0.00260 0.00807 74 4XZ 0.00477 -0.00477 -0.00539 -0.00413 0.00000 75 4YZ -0.00477 -0.00261 0.00088 -0.00673 0.00807 76 10 H 1S -0.02650 -0.13676 0.01719 -0.13097 0.12420 77 2S -0.01566 -0.09484 0.01061 -0.08081 0.09008 78 3PX 0.00284 -0.00231 0.00005 -0.00041 0.00061 79 3PY -0.00370 -0.00313 0.00319 -0.00264 0.00410 80 3PZ 0.00054 -0.00313 -0.00240 -0.00338 0.00114 81 11 H 1S -0.02650 0.02650 0.10483 0.08037 0.00000 82 2S -0.01566 0.01566 0.06468 0.04959 0.00000 83 3PX 0.00370 0.00054 -0.00412 0.00039 -0.00263 84 3PY -0.00284 0.00284 -0.00033 -0.00025 0.00000 85 3PZ 0.00054 0.00370 0.00070 0.00408 -0.00263 86 12 H 1S 0.13676 0.02650 -0.12202 0.05060 -0.12420 87 2S 0.09484 0.01566 -0.07529 0.03122 -0.09008 88 3PX -0.00313 0.00054 0.00388 0.00144 0.00114 89 3PY 0.00313 0.00370 -0.00173 0.00377 -0.00410 90 3PZ -0.00231 0.00284 0.00038 -0.00016 0.00061 91 13 C 1S -0.01269 -0.01269 0.00000 0.00000 0.00000 92 2S 0.02089 0.02089 0.00000 0.00000 0.00000 93 2PX -0.13104 0.09991 0.02404 -0.18317 -0.16565 94 2PY 0.13104 0.13104 -0.14661 -0.11241 0.00000 95 2PZ 0.09991 -0.13104 -0.17065 0.07076 0.16565 96 3S 0.06159 0.06159 0.00000 0.00000 0.00000 97 3PX -0.04206 0.04736 0.01398 -0.10649 -0.08165 98 3PY 0.04206 0.04206 -0.08523 -0.06535 0.00000 99 3PZ 0.04736 -0.04206 -0.09921 0.04114 0.08165 100 4XX -0.00359 0.00282 0.00038 -0.00293 -0.00184 101 4YY -0.00359 -0.00359 0.00235 0.00180 0.00000 102 4ZZ 0.00282 -0.00359 -0.00273 0.00113 0.00184 103 4XY -0.00261 0.00477 0.00627 -0.00260 -0.00807 104 4XZ -0.00477 -0.00477 0.00539 0.00413 0.00000 105 4YZ 0.00477 -0.00261 -0.00088 0.00673 0.00807 106 14 H 1S -0.02650 0.13676 0.01719 -0.13097 -0.12420 107 2S -0.01566 0.09484 0.01061 -0.08081 -0.09008 108 3PX -0.00284 -0.00231 -0.00005 0.00041 0.00061 109 3PY 0.00370 -0.00313 -0.00319 0.00264 0.00410 110 3PZ 0.00054 0.00313 -0.00240 -0.00338 -0.00114 111 15 H 1S -0.02650 -0.02650 0.10483 0.08037 0.00000 112 2S -0.01566 -0.01566 0.06468 0.04959 0.00000 113 3PX -0.00370 0.00054 0.00412 -0.00039 -0.00263 114 3PY 0.00284 0.00284 0.00033 0.00025 0.00000 115 3PZ 0.00054 -0.00370 0.00070 0.00408 0.00263 116 16 H 1S 0.13676 -0.02650 -0.12202 0.05060 0.12420 117 2S 0.09484 -0.01566 -0.07529 0.03122 0.09008 118 3PX 0.00313 0.00054 -0.00388 -0.00144 0.00114 119 3PY -0.00313 0.00370 0.00173 -0.00377 -0.00410 120 3PZ -0.00231 -0.00284 0.00038 -0.00016 -0.00061 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 -0.10849 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.10849 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.27155 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.27155 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.14683 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.14683 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 -0.00676 0.05152 0.00000 135 5YY 0.00000 0.00000 -0.04123 -0.03161 0.00000 136 5ZZ 0.00000 0.00000 0.04800 -0.01990 0.00000 137 5XY -0.00851 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.00851 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--O (T1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.57886 -0.57886 -0.53916 -0.53916 -0.53916 1 1 C 1S 0.00000 0.00000 -0.00869 -0.00869 -0.00869 2 2S 0.00000 0.00000 0.01545 0.01545 0.01545 3 2PX 0.00000 0.16565 -0.21551 -0.07408 -0.07408 4 2PY 0.16565 -0.16565 -0.07408 -0.21551 -0.07408 5 2PZ -0.16565 0.00000 -0.07408 -0.07408 -0.21551 6 3S 0.00000 0.00000 0.06309 0.06309 0.06309 7 3PX 0.00000 0.08165 -0.10428 -0.04550 -0.04550 8 3PY 0.08165 -0.08165 -0.04550 -0.10428 -0.04550 9 3PZ -0.08165 0.00000 -0.04550 -0.04550 -0.10428 10 4XX 0.00000 -0.00184 -0.00121 0.00055 0.00055 11 4YY -0.00184 0.00184 0.00055 -0.00121 0.00055 12 4ZZ 0.00184 0.00000 0.00055 0.00055 -0.00121 13 4XY 0.00807 0.00000 0.00174 0.00174 0.01232 14 4XZ -0.00807 0.00807 0.00174 0.01232 0.00174 15 4YZ 0.00000 -0.00807 0.01232 0.00174 0.00174 16 2 H 1S 0.00000 -0.12420 0.03833 -0.08071 -0.08071 17 2S 0.00000 -0.09008 0.03588 -0.07439 -0.07439 18 3PX 0.00000 -0.00061 -0.00312 -0.00400 -0.00400 19 3PY 0.00263 0.00114 -0.00237 -0.00175 0.00085 20 3PZ -0.00263 0.00410 -0.00237 0.00085 -0.00175 21 3 H 1S -0.12420 0.12420 -0.08071 0.03833 -0.08071 22 2S -0.09008 0.09008 -0.07439 0.03588 -0.07439 23 3PX 0.00410 -0.00114 -0.00175 -0.00237 0.00085 24 3PY -0.00061 0.00061 -0.00400 -0.00312 -0.00400 25 3PZ 0.00114 -0.00410 0.00085 -0.00237 -0.00175 26 4 H 1S 0.12420 0.00000 -0.08071 -0.08071 0.03833 27 2S 0.09008 0.00000 -0.07439 -0.07439 0.03588 28 3PX -0.00410 0.00263 -0.00175 0.00085 -0.00237 29 3PY -0.00114 -0.00263 0.00085 -0.00175 -0.00237 30 3PZ 0.00061 0.00000 -0.00400 -0.00400 -0.00312 31 5 C 1S 0.00000 0.00000 0.00869 0.00869 -0.00869 32 2S 0.00000 0.00000 -0.01545 -0.01545 0.01545 33 2PX 0.00000 -0.16565 -0.21551 -0.07408 0.07408 34 2PY 0.16565 0.16565 -0.07408 -0.21551 0.07408 35 2PZ 0.16565 0.00000 0.07408 0.07408 -0.21551 36 3S 0.00000 0.00000 -0.06309 -0.06309 0.06309 37 3PX 0.00000 -0.08165 -0.10428 -0.04550 0.04550 38 3PY 0.08165 0.08165 -0.04550 -0.10428 0.04550 39 3PZ 0.08165 0.00000 0.04550 0.04550 -0.10428 40 4XX 0.00000 -0.00184 0.00121 -0.00055 0.00055 41 4YY 0.00184 0.00184 -0.00055 0.00121 0.00055 42 4ZZ -0.00184 0.00000 -0.00055 -0.00055 -0.00121 43 4XY -0.00807 0.00000 -0.00174 -0.00174 0.01232 44 4XZ -0.00807 -0.00807 0.00174 0.01232 -0.00174 45 4YZ 0.00000 0.00807 0.01232 0.00174 -0.00174 46 6 H 1S 0.12420 0.12420 0.08071 -0.03833 -0.08071 47 2S 0.09008 0.09008 0.07439 -0.03588 -0.07439 48 3PX 0.00410 0.00114 -0.00175 -0.00237 -0.00085 49 3PY -0.00061 -0.00061 -0.00400 -0.00312 0.00400 50 3PZ -0.00114 -0.00410 -0.00085 0.00237 -0.00175 51 7 H 1S -0.12420 0.00000 0.08071 0.08071 0.03833 52 2S -0.09008 0.00000 0.07439 0.07439 0.03588 53 3PX -0.00410 -0.00263 -0.00175 0.00085 0.00237 54 3PY -0.00114 0.00263 0.00085 -0.00175 0.00237 55 3PZ -0.00061 0.00000 0.00400 0.00400 -0.00312 56 8 H 1S 0.00000 -0.12420 -0.03833 0.08071 -0.08071 57 2S 0.00000 -0.09008 -0.03588 0.07439 -0.07439 58 3PX 0.00000 0.00061 -0.00312 -0.00400 0.00400 59 3PY 0.00263 -0.00114 -0.00237 -0.00175 -0.00085 60 3PZ 0.00263 0.00410 0.00237 -0.00085 -0.00175 61 9 C 1S 0.00000 0.00000 -0.00869 0.00869 0.00869 62 2S 0.00000 0.00000 0.01545 -0.01545 -0.01545 63 2PX 0.00000 -0.16565 -0.21551 0.07408 0.07408 64 2PY -0.16565 -0.16565 0.07408 -0.21551 -0.07408 65 2PZ 0.16565 0.00000 0.07408 -0.07408 -0.21551 66 3S 0.00000 0.00000 0.06309 -0.06309 -0.06309 67 3PX 0.00000 -0.08165 -0.10428 0.04550 0.04550 68 3PY -0.08165 -0.08165 0.04550 -0.10428 -0.04550 69 3PZ 0.08165 0.00000 0.04550 -0.04550 -0.10428 70 4XX 0.00000 0.00184 -0.00121 -0.00055 -0.00055 71 4YY -0.00184 -0.00184 0.00055 0.00121 -0.00055 72 4ZZ 0.00184 0.00000 0.00055 -0.00055 0.00121 73 4XY -0.00807 0.00000 -0.00174 0.00174 0.01232 74 4XZ 0.00807 0.00807 -0.00174 0.01232 0.00174 75 4YZ 0.00000 0.00807 0.01232 -0.00174 -0.00174 76 10 H 1S 0.00000 0.12420 0.03833 0.08071 0.08071 77 2S 0.00000 0.09008 0.03588 0.07439 0.07439 78 3PX 0.00000 0.00061 -0.00312 0.00400 0.00400 79 3PY -0.00263 0.00114 0.00237 -0.00175 0.00085 80 3PZ 0.00263 0.00410 0.00237 0.00085 -0.00175 81 11 H 1S -0.12420 -0.12420 -0.08071 -0.03833 0.08071 82 2S -0.09008 -0.09008 -0.07439 -0.03588 0.07439 83 3PX 0.00410 0.00114 -0.00175 0.00237 -0.00085 84 3PY 0.00061 0.00061 0.00400 -0.00312 -0.00400 85 3PZ -0.00114 -0.00410 -0.00085 -0.00237 -0.00175 86 12 H 1S 0.12420 0.00000 -0.08071 0.08071 -0.03833 87 2S 0.09008 0.00000 -0.07439 0.07439 -0.03588 88 3PX -0.00410 -0.00263 -0.00175 -0.00085 0.00237 89 3PY 0.00114 -0.00263 -0.00085 -0.00175 -0.00237 90 3PZ -0.00061 0.00000 0.00400 -0.00400 -0.00312 91 13 C 1S 0.00000 0.00000 0.00869 -0.00869 0.00869 92 2S 0.00000 0.00000 -0.01545 0.01545 -0.01545 93 2PX 0.00000 0.16565 -0.21551 0.07408 -0.07408 94 2PY -0.16565 0.16565 0.07408 -0.21551 0.07408 95 2PZ -0.16565 0.00000 -0.07408 0.07408 -0.21551 96 3S 0.00000 0.00000 -0.06309 0.06309 -0.06309 97 3PX 0.00000 0.08165 -0.10428 0.04550 -0.04550 98 3PY -0.08165 0.08165 0.04550 -0.10428 0.04550 99 3PZ -0.08165 0.00000 -0.04550 0.04550 -0.10428 100 4XX 0.00000 0.00184 0.00121 0.00055 -0.00055 101 4YY 0.00184 -0.00184 -0.00055 -0.00121 -0.00055 102 4ZZ -0.00184 0.00000 -0.00055 0.00055 0.00121 103 4XY 0.00807 0.00000 0.00174 -0.00174 0.01232 104 4XZ 0.00807 -0.00807 -0.00174 0.01232 -0.00174 105 4YZ 0.00000 -0.00807 0.01232 -0.00174 0.00174 106 14 H 1S 0.00000 0.12420 -0.03833 -0.08071 0.08071 107 2S 0.00000 0.09008 -0.03588 -0.07439 0.07439 108 3PX 0.00000 -0.00061 -0.00312 0.00400 -0.00400 109 3PY -0.00263 -0.00114 0.00237 -0.00175 -0.00085 110 3PZ -0.00263 0.00410 -0.00237 -0.00085 -0.00175 111 15 H 1S 0.12420 -0.12420 0.08071 0.03833 0.08071 112 2S 0.09008 -0.09008 0.07439 0.03588 0.07439 113 3PX 0.00410 -0.00114 -0.00175 0.00237 0.00085 114 3PY 0.00061 -0.00061 0.00400 -0.00312 0.00400 115 3PZ 0.00114 -0.00410 0.00085 0.00237 -0.00175 116 16 H 1S -0.12420 0.00000 0.08071 -0.08071 -0.03833 117 2S -0.09008 0.00000 0.07439 -0.07439 -0.03588 118 3PX -0.00410 0.00263 -0.00175 -0.00085 -0.00237 119 3PY 0.00114 0.00263 -0.00085 -0.00175 0.00237 120 3PZ 0.00061 0.00000 -0.00400 0.00400 -0.00312 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 -0.14773 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.14773 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14773 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.39057 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.39057 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.39057 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.01361 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.01361 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.01361 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 0.07992 138 5XZ 0.00000 0.00000 0.00000 0.07992 0.00000 139 5YZ 0.00000 0.00000 0.07992 0.00000 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (A1)--V (A1)--V Eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10167 -0.05127 1 1 C 1S 0.05502 0.05502 0.05502 -0.07553 0.05354 2 2S -0.08388 -0.08388 -0.08388 0.10047 -0.10116 3 2PX 0.07414 0.07414 0.07143 0.02253 0.14420 4 2PY 0.07143 0.07414 0.07414 0.02253 0.14420 5 2PZ 0.07414 0.07143 0.07414 0.02253 0.14420 6 3S -0.69548 -0.69548 -0.69548 1.12448 -0.40515 7 3PX 0.14211 0.14211 0.19618 0.11170 0.32625 8 3PY 0.19618 0.14211 0.14211 0.11170 0.32625 9 3PZ 0.14211 0.19618 0.14211 0.11170 0.32625 10 4XX 0.01528 0.01528 -0.01297 -0.00596 0.00429 11 4YY -0.01297 0.01528 0.01528 -0.00596 0.00429 12 4ZZ 0.01528 -0.01297 0.01528 -0.00596 0.00429 13 4XY -0.00841 0.01714 -0.00841 0.00458 0.01018 14 4XZ 0.01714 -0.00841 -0.00841 0.00458 0.01018 15 4YZ -0.00841 -0.00841 0.01714 0.00458 0.01018 16 2 H 1S -0.03427 -0.03427 0.09720 -0.01453 -0.00284 17 2S -0.06685 -0.06685 0.38144 -0.48507 -0.06370 18 3PX -0.00249 -0.00249 0.00467 0.00481 0.00575 19 3PY 0.00137 0.00043 0.00555 0.00016 0.00598 20 3PZ 0.00043 0.00137 0.00555 0.00016 0.00598 21 3 H 1S 0.09720 -0.03427 -0.03427 -0.01453 -0.00284 22 2S 0.38144 -0.06685 -0.06685 -0.48507 -0.06370 23 3PX 0.00555 0.00043 0.00137 0.00016 0.00598 24 3PY 0.00467 -0.00249 -0.00249 0.00481 0.00575 25 3PZ 0.00555 0.00137 0.00043 0.00016 0.00598 26 4 H 1S -0.03427 0.09720 -0.03427 -0.01453 -0.00284 27 2S -0.06685 0.38144 -0.06685 -0.48507 -0.06370 28 3PX 0.00043 0.00555 0.00137 0.00016 0.00598 29 3PY 0.00137 0.00555 0.00043 0.00016 0.00598 30 3PZ -0.00249 0.00467 -0.00249 0.00481 0.00575 31 5 C 1S -0.05502 0.05502 -0.05502 -0.07553 0.05354 32 2S 0.08388 -0.08388 0.08388 0.10047 -0.10116 33 2PX 0.07414 -0.07414 0.07143 -0.02253 -0.14420 34 2PY 0.07143 -0.07414 0.07414 -0.02253 -0.14420 35 2PZ -0.07414 0.07143 -0.07414 0.02253 0.14420 36 3S 0.69548 -0.69548 0.69548 1.12448 -0.40515 37 3PX 0.14211 -0.14211 0.19618 -0.11170 -0.32625 38 3PY 0.19618 -0.14211 0.14211 -0.11170 -0.32625 39 3PZ -0.14211 0.19618 -0.14211 0.11170 0.32625 40 4XX -0.01528 0.01528 0.01297 -0.00596 0.00429 41 4YY 0.01297 0.01528 -0.01528 -0.00596 0.00429 42 4ZZ -0.01528 -0.01297 -0.01528 -0.00596 0.00429 43 4XY 0.00841 0.01714 0.00841 0.00458 0.01018 44 4XZ 0.01714 0.00841 -0.00841 -0.00458 -0.01018 45 4YZ -0.00841 0.00841 0.01714 -0.00458 -0.01018 46 6 H 1S -0.09720 -0.03427 0.03427 -0.01453 -0.00284 47 2S -0.38144 -0.06685 0.06685 -0.48507 -0.06370 48 3PX 0.00555 -0.00043 0.00137 -0.00016 -0.00598 49 3PY 0.00467 0.00249 -0.00249 -0.00481 -0.00575 50 3PZ -0.00555 0.00137 -0.00043 0.00016 0.00598 51 7 H 1S 0.03427 0.09720 0.03427 -0.01453 -0.00284 52 2S 0.06685 0.38144 0.06685 -0.48507 -0.06370 53 3PX 0.00043 -0.00555 0.00137 -0.00016 -0.00598 54 3PY 0.00137 -0.00555 0.00043 -0.00016 -0.00598 55 3PZ 0.00249 0.00467 0.00249 0.00481 0.00575 56 8 H 1S 0.03427 -0.03427 -0.09720 -0.01453 -0.00284 57 2S 0.06685 -0.06685 -0.38144 -0.48507 -0.06370 58 3PX -0.00249 0.00249 0.00467 -0.00481 -0.00575 59 3PY 0.00137 -0.00043 0.00555 -0.00016 -0.00598 60 3PZ -0.00043 0.00137 -0.00555 0.00016 0.00598 61 9 C 1S -0.05502 -0.05502 0.05502 -0.07553 0.05354 62 2S 0.08388 0.08388 -0.08388 0.10047 -0.10116 63 2PX -0.07414 -0.07414 0.07143 0.02253 0.14420 64 2PY 0.07143 0.07414 -0.07414 -0.02253 -0.14420 65 2PZ 0.07414 0.07143 -0.07414 -0.02253 -0.14420 66 3S 0.69548 0.69548 -0.69548 1.12448 -0.40515 67 3PX -0.14211 -0.14211 0.19618 0.11170 0.32625 68 3PY 0.19618 0.14211 -0.14211 -0.11170 -0.32625 69 3PZ 0.14211 0.19618 -0.14211 -0.11170 -0.32625 70 4XX -0.01528 -0.01528 -0.01297 -0.00596 0.00429 71 4YY 0.01297 -0.01528 0.01528 -0.00596 0.00429 72 4ZZ -0.01528 0.01297 0.01528 -0.00596 0.00429 73 4XY -0.00841 0.01714 0.00841 -0.00458 -0.01018 74 4XZ 0.01714 -0.00841 0.00841 -0.00458 -0.01018 75 4YZ 0.00841 0.00841 0.01714 0.00458 0.01018 76 10 H 1S 0.03427 0.03427 0.09720 -0.01453 -0.00284 77 2S 0.06685 0.06685 0.38144 -0.48507 -0.06370 78 3PX 0.00249 0.00249 0.00467 0.00481 0.00575 79 3PY 0.00137 0.00043 -0.00555 -0.00016 -0.00598 80 3PZ 0.00043 0.00137 -0.00555 -0.00016 -0.00598 81 11 H 1S -0.09720 0.03427 -0.03427 -0.01453 -0.00284 82 2S -0.38144 0.06685 -0.06685 -0.48507 -0.06370 83 3PX -0.00555 -0.00043 0.00137 0.00016 0.00598 84 3PY 0.00467 -0.00249 0.00249 -0.00481 -0.00575 85 3PZ 0.00555 0.00137 -0.00043 -0.00016 -0.00598 86 12 H 1S 0.03427 -0.09720 -0.03427 -0.01453 -0.00284 87 2S 0.06685 -0.38144 -0.06685 -0.48507 -0.06370 88 3PX -0.00043 -0.00555 0.00137 0.00016 0.00598 89 3PY 0.00137 0.00555 -0.00043 -0.00016 -0.00598 90 3PZ -0.00249 0.00467 0.00249 -0.00481 -0.00575 91 13 C 1S 0.05502 -0.05502 -0.05502 -0.07553 0.05354 92 2S -0.08388 0.08388 0.08388 0.10047 -0.10116 93 2PX -0.07414 0.07414 0.07143 -0.02253 -0.14420 94 2PY 0.07143 -0.07414 -0.07414 0.02253 0.14420 95 2PZ -0.07414 0.07143 0.07414 -0.02253 -0.14420 96 3S -0.69548 0.69548 0.69548 1.12448 -0.40515 97 3PX -0.14211 0.14211 0.19618 -0.11170 -0.32625 98 3PY 0.19618 -0.14211 -0.14211 0.11170 0.32625 99 3PZ -0.14211 0.19618 0.14211 -0.11170 -0.32625 100 4XX 0.01528 -0.01528 0.01297 -0.00596 0.00429 101 4YY -0.01297 -0.01528 -0.01528 -0.00596 0.00429 102 4ZZ 0.01528 0.01297 -0.01528 -0.00596 0.00429 103 4XY 0.00841 0.01714 -0.00841 -0.00458 -0.01018 104 4XZ 0.01714 0.00841 0.00841 0.00458 0.01018 105 4YZ 0.00841 -0.00841 0.01714 -0.00458 -0.01018 106 14 H 1S -0.03427 0.03427 -0.09720 -0.01453 -0.00284 107 2S -0.06685 0.06685 -0.38144 -0.48507 -0.06370 108 3PX 0.00249 -0.00249 0.00467 -0.00481 -0.00575 109 3PY 0.00137 -0.00043 -0.00555 0.00016 0.00598 110 3PZ -0.00043 0.00137 0.00555 -0.00016 -0.00598 111 15 H 1S 0.09720 0.03427 0.03427 -0.01453 -0.00284 112 2S 0.38144 0.06685 0.06685 -0.48507 -0.06370 113 3PX -0.00555 0.00043 0.00137 -0.00016 -0.00598 114 3PY 0.00467 0.00249 0.00249 0.00481 0.00575 115 3PZ -0.00555 0.00137 0.00043 -0.00016 -0.00598 116 16 H 1S -0.03427 -0.09720 0.03427 -0.01453 -0.00284 117 2S -0.06685 -0.38144 0.06685 -0.48507 -0.06370 118 3PX -0.00043 0.00555 0.00137 -0.00016 -0.00598 119 3PY 0.00137 -0.00555 -0.00043 0.00016 0.00598 120 3PZ 0.00249 0.00467 -0.00249 -0.00481 -0.00575 121 17 P 1S 0.00000 0.00000 0.00000 0.00705 0.06537 122 2S 0.00000 0.00000 0.00000 0.01956 -0.24750 123 2PX 0.00000 0.00000 -0.15508 0.00000 0.00000 124 2PY -0.15508 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.15508 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.25499 0.94036 127 3PX 0.00000 0.00000 0.47403 0.00000 0.00000 128 3PY 0.47403 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.47403 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 -0.61089 1.50852 131 4PX 0.00000 0.00000 1.24882 0.00000 0.00000 132 4PY 1.24882 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 1.24882 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00551 0.01357 135 5YY 0.00000 0.00000 0.00000 0.00551 0.01357 136 5ZZ 0.00000 0.00000 0.00000 0.00551 0.01357 137 5XY 0.00000 -0.17613 0.00000 0.00000 0.00000 138 5XZ -0.17613 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 -0.17613 0.00000 0.00000 31 32 33 34 35 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.04117 -0.04117 -0.03836 -0.03836 -0.03836 1 1 C 1S 0.00000 0.00000 0.03550 0.03550 0.03550 2 2S 0.00000 0.00000 -0.01327 -0.01327 -0.01327 3 2PX 0.08599 -0.01860 0.03729 0.03729 -0.19318 4 2PY -0.05911 -0.06517 0.03729 -0.19318 0.03729 5 2PZ -0.02689 0.08378 -0.19318 0.03729 0.03729 6 3S 0.00000 0.00000 -0.74249 -0.74249 -0.74249 7 3PX 0.51375 -0.11114 0.26329 0.26329 -0.52780 8 3PY -0.35313 -0.38935 0.26329 -0.52780 0.26329 9 3PZ -0.16062 0.50049 -0.52780 0.26329 0.26329 10 4XX -0.01083 0.00234 0.00861 0.00861 0.00284 11 4YY 0.00744 0.00821 0.00861 0.00284 0.00861 12 4ZZ 0.00339 -0.01055 0.00284 0.00861 0.00861 13 4XY -0.00739 0.02302 -0.00460 -0.00160 -0.00160 14 4XZ -0.01624 -0.01791 -0.00160 -0.00460 -0.00160 15 4YZ 0.02363 -0.00511 -0.00160 -0.00160 -0.00460 16 2 H 1S 0.12225 -0.02645 0.02406 0.02406 -0.00140 17 2S 0.75875 -0.16415 0.53392 0.53392 -0.46415 18 3PX 0.00162 -0.00035 -0.00660 -0.00660 0.00101 19 3PY 0.00171 -0.00266 0.00174 -0.00229 0.00177 20 3PZ 0.00265 0.00172 -0.00229 0.00174 0.00177 21 3 H 1S -0.08403 -0.09265 0.02406 -0.00140 0.02406 22 2S -0.52153 -0.57502 0.53392 -0.46415 0.53392 23 3PX 0.00016 -0.00316 0.00174 0.00177 -0.00229 24 3PY -0.00111 -0.00123 -0.00660 0.00101 -0.00660 25 3PZ -0.00316 -0.00015 -0.00229 0.00177 0.00174 26 4 H 1S -0.03822 0.11910 -0.00140 0.02406 0.02406 27 2S -0.23722 0.73917 -0.46415 0.53392 0.53392 28 3PX 0.00145 0.00281 0.00177 0.00174 -0.00229 29 3PY -0.00281 0.00144 0.00177 -0.00229 0.00174 30 3PZ -0.00051 0.00157 0.00101 -0.00660 -0.00660 31 5 C 1S 0.00000 0.00000 0.03550 -0.03550 -0.03550 32 2S 0.00000 0.00000 -0.01327 0.01327 0.01327 33 2PX -0.08599 0.01860 -0.03729 0.03729 -0.19318 34 2PY 0.05911 0.06517 -0.03729 -0.19318 0.03729 35 2PZ -0.02689 0.08378 -0.19318 -0.03729 -0.03729 36 3S 0.00000 0.00000 -0.74249 0.74249 0.74249 37 3PX -0.51375 0.11114 -0.26329 0.26329 -0.52780 38 3PY 0.35313 0.38935 -0.26329 -0.52780 0.26329 39 3PZ -0.16062 0.50049 -0.52780 -0.26329 -0.26329 40 4XX -0.01083 0.00234 0.00861 -0.00861 -0.00284 41 4YY 0.00744 0.00821 0.00861 -0.00284 -0.00861 42 4ZZ 0.00339 -0.01055 0.00284 -0.00861 -0.00861 43 4XY -0.00739 0.02302 -0.00460 0.00160 0.00160 44 4XZ 0.01624 0.01791 0.00160 -0.00460 -0.00160 45 4YZ -0.02363 0.00511 0.00160 -0.00160 -0.00460 46 6 H 1S -0.08403 -0.09265 0.02406 0.00140 -0.02406 47 2S -0.52153 -0.57502 0.53392 0.46415 -0.53392 48 3PX -0.00016 0.00316 -0.00174 0.00177 -0.00229 49 3PY 0.00111 0.00123 0.00660 0.00101 -0.00660 50 3PZ -0.00316 -0.00015 -0.00229 -0.00177 -0.00174 51 7 H 1S -0.03822 0.11910 -0.00140 -0.02406 -0.02406 52 2S -0.23722 0.73917 -0.46415 -0.53392 -0.53392 53 3PX -0.00145 -0.00281 -0.00177 0.00174 -0.00229 54 3PY 0.00281 -0.00144 -0.00177 -0.00229 0.00174 55 3PZ -0.00051 0.00157 0.00101 0.00660 0.00660 56 8 H 1S 0.12225 -0.02645 0.02406 -0.02406 0.00140 57 2S 0.75875 -0.16415 0.53392 -0.53392 0.46415 58 3PX -0.00162 0.00035 0.00660 -0.00660 0.00101 59 3PY -0.00171 0.00266 -0.00174 -0.00229 0.00177 60 3PZ 0.00265 0.00172 -0.00229 -0.00174 -0.00177 61 9 C 1S 0.00000 0.00000 -0.03550 -0.03550 0.03550 62 2S 0.00000 0.00000 0.01327 0.01327 -0.01327 63 2PX 0.08599 -0.01860 -0.03729 -0.03729 -0.19318 64 2PY 0.05911 0.06517 0.03729 -0.19318 -0.03729 65 2PZ 0.02689 -0.08378 -0.19318 0.03729 -0.03729 66 3S 0.00000 0.00000 0.74249 0.74249 -0.74249 67 3PX 0.51375 -0.11114 -0.26329 -0.26329 -0.52780 68 3PY 0.35313 0.38935 0.26329 -0.52780 -0.26329 69 3PZ 0.16062 -0.50049 -0.52780 0.26329 -0.26329 70 4XX -0.01083 0.00234 -0.00861 -0.00861 0.00284 71 4YY 0.00744 0.00821 -0.00861 -0.00284 0.00861 72 4ZZ 0.00339 -0.01055 -0.00284 -0.00861 0.00861 73 4XY 0.00739 -0.02302 -0.00460 -0.00160 0.00160 74 4XZ 0.01624 0.01791 -0.00160 -0.00460 0.00160 75 4YZ 0.02363 -0.00511 0.00160 0.00160 -0.00460 76 10 H 1S 0.12225 -0.02645 -0.02406 -0.02406 -0.00140 77 2S 0.75875 -0.16415 -0.53392 -0.53392 -0.46415 78 3PX 0.00162 -0.00035 0.00660 0.00660 0.00101 79 3PY -0.00171 0.00266 0.00174 -0.00229 -0.00177 80 3PZ -0.00265 -0.00172 -0.00229 0.00174 -0.00177 81 11 H 1S -0.08403 -0.09265 -0.02406 0.00140 0.02406 82 2S -0.52153 -0.57502 -0.53392 0.46415 0.53392 83 3PX 0.00016 -0.00316 -0.00174 -0.00177 -0.00229 84 3PY 0.00111 0.00123 -0.00660 0.00101 0.00660 85 3PZ 0.00316 0.00015 -0.00229 0.00177 -0.00174 86 12 H 1S -0.03822 0.11910 0.00140 -0.02406 0.02406 87 2S -0.23722 0.73917 0.46415 -0.53392 0.53392 88 3PX 0.00145 0.00281 -0.00177 -0.00174 -0.00229 89 3PY 0.00281 -0.00144 0.00177 -0.00229 -0.00174 90 3PZ 0.00051 -0.00157 0.00101 -0.00660 0.00660 91 13 C 1S 0.00000 0.00000 -0.03550 0.03550 -0.03550 92 2S 0.00000 0.00000 0.01327 -0.01327 0.01327 93 2PX -0.08599 0.01860 0.03729 -0.03729 -0.19318 94 2PY -0.05911 -0.06517 -0.03729 -0.19318 -0.03729 95 2PZ 0.02689 -0.08378 -0.19318 -0.03729 0.03729 96 3S 0.00000 0.00000 0.74249 -0.74249 0.74249 97 3PX -0.51375 0.11114 0.26329 -0.26329 -0.52780 98 3PY -0.35313 -0.38935 -0.26329 -0.52780 -0.26329 99 3PZ 0.16062 -0.50049 -0.52780 -0.26329 0.26329 100 4XX -0.01083 0.00234 -0.00861 0.00861 -0.00284 101 4YY 0.00744 0.00821 -0.00861 0.00284 -0.00861 102 4ZZ 0.00339 -0.01055 -0.00284 0.00861 -0.00861 103 4XY 0.00739 -0.02302 -0.00460 0.00160 -0.00160 104 4XZ -0.01624 -0.01791 0.00160 -0.00460 0.00160 105 4YZ -0.02363 0.00511 -0.00160 0.00160 -0.00460 106 14 H 1S 0.12225 -0.02645 -0.02406 0.02406 0.00140 107 2S 0.75875 -0.16415 -0.53392 0.53392 0.46415 108 3PX -0.00162 0.00035 -0.00660 0.00660 0.00101 109 3PY 0.00171 -0.00266 -0.00174 -0.00229 -0.00177 110 3PZ -0.00265 -0.00172 -0.00229 -0.00174 0.00177 111 15 H 1S -0.08403 -0.09265 -0.02406 -0.00140 -0.02406 112 2S -0.52153 -0.57502 -0.53392 -0.46415 -0.53392 113 3PX -0.00016 0.00316 0.00174 -0.00177 -0.00229 114 3PY -0.00111 -0.00123 0.00660 0.00101 0.00660 115 3PZ 0.00316 0.00015 -0.00229 -0.00177 0.00174 116 16 H 1S -0.03822 0.11910 0.00140 0.02406 -0.02406 117 2S -0.23722 0.73917 0.46415 0.53392 -0.53392 118 3PX -0.00145 -0.00281 0.00177 -0.00174 -0.00229 119 3PY -0.00281 0.00144 -0.00177 -0.00229 -0.00174 120 3PZ 0.00051 -0.00157 0.00101 0.00660 -0.00660 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 0.01129 124 2PY 0.00000 0.00000 0.00000 0.01129 0.00000 125 2PZ 0.00000 0.00000 0.01129 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 -0.07151 128 3PY 0.00000 0.00000 0.00000 -0.07151 0.00000 129 3PZ 0.00000 0.00000 -0.07151 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 1.04113 132 4PY 0.00000 0.00000 0.00000 1.04113 0.00000 133 4PZ 0.00000 0.00000 1.04113 0.00000 0.00000 134 5XX 0.18258 -0.03950 0.00000 0.00000 0.00000 135 5YY -0.12549 -0.13837 0.00000 0.00000 0.00000 136 5ZZ -0.05708 0.17786 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00558 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00558 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00558 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 0.00625 0.00625 0.00625 0.02557 0.02557 1 1 C 1S -0.04043 -0.04043 -0.04043 0.00000 0.00000 2 2S 0.07191 0.07191 0.07191 0.00000 0.00000 3 2PX 0.03431 0.12775 0.12775 0.16501 0.00000 4 2PY 0.12775 0.03431 0.12775 0.00000 0.16501 5 2PZ 0.12775 0.12775 0.03431 -0.16501 -0.16501 6 3S 0.64982 0.64982 0.64982 0.00000 0.00000 7 3PX -0.05894 0.46283 0.46283 0.47013 0.00000 8 3PY 0.46283 -0.05894 0.46283 0.00000 0.47013 9 3PZ 0.46283 0.46283 -0.05894 -0.47013 -0.47013 10 4XX -0.01580 0.00516 0.00516 -0.00002 0.00000 11 4YY 0.00516 -0.01580 0.00516 0.00000 -0.00002 12 4ZZ 0.00516 0.00516 -0.01580 0.00002 0.00002 13 4XY 0.00346 0.00346 0.00628 -0.00894 -0.00894 14 4XZ 0.00346 0.00628 0.00346 0.00000 0.00894 15 4YZ 0.00628 0.00346 0.00346 0.00894 0.00000 16 2 H 1S -0.02989 -0.01826 -0.01826 0.05684 0.00000 17 2S -0.88786 -0.38364 -0.38364 0.77344 0.00000 18 3PX 0.00845 0.00280 0.00280 -0.00136 0.00000 19 3PY 0.00217 -0.00422 0.00123 0.00500 0.00567 20 3PZ 0.00217 0.00123 -0.00422 0.00137 -0.00567 21 3 H 1S -0.01826 -0.02989 -0.01826 0.00000 0.05684 22 2S -0.38364 -0.88786 -0.38364 0.00000 0.77344 23 3PX -0.00422 0.00217 0.00123 0.00567 0.00500 24 3PY 0.00280 0.00845 0.00280 0.00000 -0.00136 25 3PZ 0.00123 0.00217 -0.00422 -0.00567 0.00137 26 4 H 1S -0.01826 -0.01826 -0.02989 -0.05684 -0.05684 27 2S -0.38364 -0.38364 -0.88786 -0.77344 -0.77344 28 3PX -0.00422 0.00123 0.00217 -0.00137 -0.00500 29 3PY 0.00123 -0.00422 0.00217 -0.00500 -0.00137 30 3PZ 0.00280 0.00280 0.00845 0.00136 0.00136 31 5 C 1S 0.04043 0.04043 -0.04043 0.00000 0.00000 32 2S -0.07191 -0.07191 0.07191 0.00000 0.00000 33 2PX 0.03431 0.12775 -0.12775 0.16501 0.00000 34 2PY 0.12775 0.03431 -0.12775 0.00000 0.16501 35 2PZ -0.12775 -0.12775 0.03431 0.16501 0.16501 36 3S -0.64982 -0.64982 0.64982 0.00000 0.00000 37 3PX -0.05894 0.46283 -0.46283 0.47013 0.00000 38 3PY 0.46283 -0.05894 -0.46283 0.00000 0.47013 39 3PZ -0.46283 -0.46283 -0.05894 0.47013 0.47013 40 4XX 0.01580 -0.00516 0.00516 0.00002 0.00000 41 4YY -0.00516 0.01580 0.00516 0.00000 0.00002 42 4ZZ -0.00516 -0.00516 -0.01580 -0.00002 -0.00002 43 4XY -0.00346 -0.00346 0.00628 0.00894 0.00894 44 4XZ 0.00346 0.00628 -0.00346 0.00000 0.00894 45 4YZ 0.00628 0.00346 -0.00346 0.00894 0.00000 46 6 H 1S 0.01826 0.02989 -0.01826 0.00000 -0.05684 47 2S 0.38364 0.88786 -0.38364 0.00000 -0.77344 48 3PX -0.00422 0.00217 -0.00123 0.00567 0.00500 49 3PY 0.00280 0.00845 -0.00280 0.00000 -0.00136 50 3PZ -0.00123 -0.00217 -0.00422 0.00567 -0.00137 51 7 H 1S 0.01826 0.01826 -0.02989 0.05684 0.05684 52 2S 0.38364 0.38364 -0.88786 0.77344 0.77344 53 3PX -0.00422 0.00123 -0.00217 -0.00137 -0.00500 54 3PY 0.00123 -0.00422 -0.00217 -0.00500 -0.00137 55 3PZ -0.00280 -0.00280 0.00845 -0.00136 -0.00136 56 8 H 1S 0.02989 0.01826 -0.01826 -0.05684 0.00000 57 2S 0.88786 0.38364 -0.38364 -0.77344 0.00000 58 3PX 0.00845 0.00280 -0.00280 -0.00136 0.00000 59 3PY 0.00217 -0.00422 -0.00123 0.00500 0.00567 60 3PZ -0.00217 -0.00123 -0.00422 -0.00137 0.00567 61 9 C 1S -0.04043 0.04043 0.04043 0.00000 0.00000 62 2S 0.07191 -0.07191 -0.07191 0.00000 0.00000 63 2PX 0.03431 -0.12775 -0.12775 -0.16501 0.00000 64 2PY -0.12775 0.03431 0.12775 0.00000 -0.16501 65 2PZ -0.12775 0.12775 0.03431 -0.16501 0.16501 66 3S 0.64982 -0.64982 -0.64982 0.00000 0.00000 67 3PX -0.05894 -0.46283 -0.46283 -0.47013 0.00000 68 3PY -0.46283 -0.05894 0.46283 0.00000 -0.47013 69 3PZ -0.46283 0.46283 -0.05894 -0.47013 0.47013 70 4XX -0.01580 -0.00516 -0.00516 0.00002 0.00000 71 4YY 0.00516 0.01580 -0.00516 0.00000 -0.00002 72 4ZZ 0.00516 -0.00516 0.01580 -0.00002 0.00002 73 4XY -0.00346 0.00346 0.00628 -0.00894 0.00894 74 4XZ -0.00346 0.00628 0.00346 0.00000 -0.00894 75 4YZ 0.00628 -0.00346 -0.00346 -0.00894 0.00000 76 10 H 1S -0.02989 0.01826 0.01826 -0.05684 0.00000 77 2S -0.88786 0.38364 0.38364 -0.77344 0.00000 78 3PX 0.00845 -0.00280 -0.00280 0.00136 0.00000 79 3PY -0.00217 -0.00422 0.00123 0.00500 -0.00567 80 3PZ -0.00217 0.00123 -0.00422 0.00137 0.00567 81 11 H 1S -0.01826 0.02989 0.01826 0.00000 0.05684 82 2S -0.38364 0.88786 0.38364 0.00000 0.77344 83 3PX -0.00422 -0.00217 -0.00123 -0.00567 0.00500 84 3PY -0.00280 0.00845 0.00280 0.00000 0.00136 85 3PZ -0.00123 0.00217 -0.00422 -0.00567 -0.00137 86 12 H 1S -0.01826 0.01826 0.02989 0.05684 -0.05684 87 2S -0.38364 0.38364 0.88786 0.77344 -0.77344 88 3PX -0.00422 -0.00123 -0.00217 0.00137 -0.00500 89 3PY -0.00123 -0.00422 0.00217 -0.00500 0.00137 90 3PZ -0.00280 0.00280 0.00845 0.00136 -0.00136 91 13 C 1S 0.04043 -0.04043 0.04043 0.00000 0.00000 92 2S -0.07191 0.07191 -0.07191 0.00000 0.00000 93 2PX 0.03431 -0.12775 0.12775 -0.16501 0.00000 94 2PY -0.12775 0.03431 -0.12775 0.00000 -0.16501 95 2PZ 0.12775 -0.12775 0.03431 0.16501 -0.16501 96 3S -0.64982 0.64982 -0.64982 0.00000 0.00000 97 3PX -0.05894 -0.46283 0.46283 -0.47013 0.00000 98 3PY -0.46283 -0.05894 -0.46283 0.00000 -0.47013 99 3PZ 0.46283 -0.46283 -0.05894 0.47013 -0.47013 100 4XX 0.01580 0.00516 -0.00516 -0.00002 0.00000 101 4YY -0.00516 -0.01580 -0.00516 0.00000 0.00002 102 4ZZ -0.00516 0.00516 0.01580 0.00002 -0.00002 103 4XY 0.00346 -0.00346 0.00628 0.00894 -0.00894 104 4XZ -0.00346 0.00628 -0.00346 0.00000 -0.00894 105 4YZ 0.00628 -0.00346 0.00346 -0.00894 0.00000 106 14 H 1S 0.02989 -0.01826 0.01826 0.05684 0.00000 107 2S 0.88786 -0.38364 0.38364 0.77344 0.00000 108 3PX 0.00845 -0.00280 0.00280 0.00136 0.00000 109 3PY -0.00217 -0.00422 -0.00123 0.00500 -0.00567 110 3PZ 0.00217 -0.00123 -0.00422 -0.00137 -0.00567 111 15 H 1S 0.01826 -0.02989 0.01826 0.00000 -0.05684 112 2S 0.38364 -0.88786 0.38364 0.00000 -0.77344 113 3PX -0.00422 -0.00217 0.00123 -0.00567 0.00500 114 3PY -0.00280 0.00845 -0.00280 0.00000 0.00136 115 3PZ 0.00123 -0.00217 -0.00422 0.00567 0.00137 116 16 H 1S 0.01826 -0.01826 0.02989 -0.05684 0.05684 117 2S 0.38364 -0.38364 0.88786 -0.77344 0.77344 118 3PX -0.00422 -0.00123 0.00217 0.00137 -0.00500 119 3PY -0.00123 -0.00422 -0.00217 -0.00500 0.00137 120 3PZ 0.00280 -0.00280 0.00845 -0.00136 0.00136 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 -0.09657 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.09657 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.09657 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.32609 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.32609 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.32609 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 1.04739 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.04739 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.04739 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 -0.08669 0.00000 0.00000 138 5XZ 0.00000 -0.08669 0.00000 0.00000 0.00000 139 5YZ -0.08669 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (T1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.02557 0.19732 0.19732 0.19732 0.24749 1 1 C 1S 0.00000 -0.02400 -0.02400 -0.02400 0.00000 2 2S 0.00000 0.07936 0.07936 0.07936 0.00000 3 2PX 0.16501 0.03207 0.03780 0.03780 -0.17941 4 2PY -0.16501 0.03780 0.03780 0.03207 -0.14920 5 2PZ 0.00000 0.03780 0.03207 0.03780 0.32862 6 3S 0.00000 -0.00608 -0.00608 -0.00608 0.00000 7 3PX 0.47013 -0.11171 -0.08235 -0.08235 0.15309 8 3PY -0.47013 -0.08235 -0.08235 -0.11171 0.12731 9 3PZ 0.00000 -0.08235 -0.11171 -0.08235 -0.28039 10 4XX -0.00002 -0.00317 -0.00258 -0.00258 -0.00664 11 4YY 0.00002 -0.00258 -0.00258 -0.00317 -0.00552 12 4ZZ 0.00000 -0.00258 -0.00317 -0.00258 0.01217 13 4XY 0.00000 -0.03237 -0.00982 -0.03237 -0.02981 14 4XZ -0.00894 -0.03237 -0.03237 -0.00982 0.01354 15 4YZ 0.00894 -0.00982 -0.03237 -0.03237 0.01628 16 2 H 1S 0.05684 0.11318 0.00397 0.00397 0.09094 17 2S 0.77344 -0.04110 -0.30379 -0.30379 -0.11748 18 3PX -0.00136 0.00038 -0.01210 -0.01210 0.00603 19 3PY 0.00137 -0.00040 -0.01459 -0.00466 -0.00657 20 3PZ 0.00500 -0.00040 -0.00466 -0.01459 -0.00644 21 3 H 1S -0.05684 0.00397 0.00397 0.11318 0.07563 22 2S -0.77344 -0.30379 -0.30379 -0.04110 -0.09769 23 3PX -0.00137 -0.00466 -0.01459 -0.00040 -0.00548 24 3PY 0.00136 -0.01210 -0.01210 0.00038 0.00501 25 3PZ -0.00500 -0.01459 -0.00466 -0.00040 -0.00534 26 4 H 1S 0.00000 0.00397 0.11318 0.00397 -0.16657 27 2S 0.00000 -0.30379 -0.04110 -0.30379 0.21517 28 3PX 0.00567 -0.00466 -0.00040 -0.01459 0.01191 29 3PY -0.00567 -0.01459 -0.00040 -0.00466 0.01192 30 3PZ 0.00000 -0.01210 0.00038 -0.01210 -0.01104 31 5 C 1S 0.00000 0.02400 -0.02400 0.02400 0.00000 32 2S 0.00000 -0.07936 0.07936 -0.07936 0.00000 33 2PX -0.16501 0.03207 -0.03780 0.03780 0.17941 34 2PY 0.16501 0.03780 -0.03780 0.03207 0.14920 35 2PZ 0.00000 -0.03780 0.03207 -0.03780 0.32862 36 3S 0.00000 0.00608 -0.00608 0.00608 0.00000 37 3PX -0.47013 -0.11171 0.08235 -0.08235 -0.15309 38 3PY 0.47013 -0.08235 0.08235 -0.11171 -0.12731 39 3PZ 0.00000 0.08235 -0.11171 0.08235 -0.28039 40 4XX -0.00002 0.00317 -0.00258 0.00258 -0.00664 41 4YY 0.00002 0.00258 -0.00258 0.00317 -0.00552 42 4ZZ 0.00000 0.00258 -0.00317 0.00258 0.01217 43 4XY 0.00000 0.03237 -0.00982 0.03237 -0.02981 44 4XZ 0.00894 -0.03237 0.03237 -0.00982 -0.01354 45 4YZ -0.00894 -0.00982 0.03237 -0.03237 -0.01628 46 6 H 1S -0.05684 -0.00397 0.00397 -0.11318 0.07563 47 2S -0.77344 0.30379 -0.30379 0.04110 -0.09769 48 3PX 0.00137 -0.00466 0.01459 -0.00040 0.00548 49 3PY -0.00136 -0.01210 0.01210 0.00038 -0.00501 50 3PZ -0.00500 0.01459 -0.00466 0.00040 -0.00534 51 7 H 1S 0.00000 -0.00397 0.11318 -0.00397 -0.16657 52 2S 0.00000 0.30379 -0.04110 0.30379 0.21517 53 3PX -0.00567 -0.00466 0.00040 -0.01459 -0.01191 54 3PY 0.00567 -0.01459 0.00040 -0.00466 -0.01192 55 3PZ 0.00000 0.01210 0.00038 0.01210 -0.01104 56 8 H 1S 0.05684 -0.11318 0.00397 -0.00397 0.09094 57 2S 0.77344 0.04110 -0.30379 0.30379 -0.11748 58 3PX 0.00136 0.00038 0.01210 -0.01210 -0.00603 59 3PY -0.00137 -0.00040 0.01459 -0.00466 0.00657 60 3PZ 0.00500 0.00040 -0.00466 0.01459 -0.00644 61 9 C 1S 0.00000 -0.02400 0.02400 0.02400 0.00000 62 2S 0.00000 0.07936 -0.07936 -0.07936 0.00000 63 2PX -0.16501 0.03207 -0.03780 -0.03780 -0.17941 64 2PY -0.16501 -0.03780 0.03780 0.03207 0.14920 65 2PZ 0.00000 -0.03780 0.03207 0.03780 -0.32862 66 3S 0.00000 -0.00608 0.00608 0.00608 0.00000 67 3PX -0.47013 -0.11171 0.08235 0.08235 0.15309 68 3PY -0.47013 0.08235 -0.08235 -0.11171 -0.12731 69 3PZ 0.00000 0.08235 -0.11171 -0.08235 0.28039 70 4XX 0.00002 -0.00317 0.00258 0.00258 -0.00664 71 4YY -0.00002 -0.00258 0.00258 0.00317 -0.00552 72 4ZZ 0.00000 -0.00258 0.00317 0.00258 0.01217 73 4XY 0.00000 0.03237 -0.00982 -0.03237 0.02981 74 4XZ -0.00894 0.03237 -0.03237 -0.00982 -0.01354 75 4YZ -0.00894 -0.00982 0.03237 0.03237 0.01628 76 10 H 1S -0.05684 0.11318 -0.00397 -0.00397 0.09094 77 2S -0.77344 -0.04110 0.30379 0.30379 -0.11748 78 3PX 0.00136 0.00038 0.01210 0.01210 0.00603 79 3PY 0.00137 0.00040 -0.01459 -0.00466 0.00657 80 3PZ 0.00500 0.00040 -0.00466 -0.01459 0.00644 81 11 H 1S 0.05684 0.00397 -0.00397 -0.11318 0.07563 82 2S 0.77344 -0.30379 0.30379 0.04110 -0.09769 83 3PX 0.00137 -0.00466 0.01459 0.00040 -0.00548 84 3PY 0.00136 0.01210 -0.01210 0.00038 -0.00501 85 3PZ -0.00500 0.01459 -0.00466 -0.00040 0.00534 86 12 H 1S 0.00000 0.00397 -0.11318 -0.00397 -0.16657 87 2S 0.00000 -0.30379 0.04110 0.30379 0.21517 88 3PX -0.00567 -0.00466 0.00040 0.01459 0.01191 89 3PY -0.00567 0.01459 -0.00040 -0.00466 -0.01192 90 3PZ 0.00000 0.01210 0.00038 -0.01210 0.01104 91 13 C 1S 0.00000 0.02400 0.02400 -0.02400 0.00000 92 2S 0.00000 -0.07936 -0.07936 0.07936 0.00000 93 2PX 0.16501 0.03207 0.03780 -0.03780 0.17941 94 2PY 0.16501 -0.03780 -0.03780 0.03207 -0.14920 95 2PZ 0.00000 0.03780 0.03207 -0.03780 -0.32862 96 3S 0.00000 0.00608 0.00608 -0.00608 0.00000 97 3PX 0.47013 -0.11171 -0.08235 0.08235 -0.15309 98 3PY 0.47013 0.08235 0.08235 -0.11171 0.12731 99 3PZ 0.00000 -0.08235 -0.11171 0.08235 0.28039 100 4XX 0.00002 0.00317 0.00258 -0.00258 -0.00664 101 4YY -0.00002 0.00258 0.00258 -0.00317 -0.00552 102 4ZZ 0.00000 0.00258 0.00317 -0.00258 0.01217 103 4XY 0.00000 -0.03237 -0.00982 0.03237 0.02981 104 4XZ 0.00894 0.03237 0.03237 -0.00982 0.01354 105 4YZ 0.00894 -0.00982 -0.03237 0.03237 -0.01628 106 14 H 1S -0.05684 -0.11318 -0.00397 0.00397 0.09094 107 2S -0.77344 0.04110 0.30379 -0.30379 -0.11748 108 3PX -0.00136 0.00038 -0.01210 0.01210 -0.00603 109 3PY -0.00137 0.00040 0.01459 -0.00466 -0.00657 110 3PZ 0.00500 -0.00040 -0.00466 0.01459 0.00644 111 15 H 1S 0.05684 -0.00397 -0.00397 0.11318 0.07563 112 2S 0.77344 0.30379 0.30379 -0.04110 -0.09769 113 3PX -0.00137 -0.00466 -0.01459 0.00040 0.00548 114 3PY -0.00136 0.01210 0.01210 0.00038 0.00501 115 3PZ -0.00500 -0.01459 -0.00466 0.00040 0.00534 116 16 H 1S 0.00000 -0.00397 -0.11318 0.00397 -0.16657 117 2S 0.00000 0.30379 0.04110 -0.30379 0.21517 118 3PX 0.00567 -0.00466 -0.00040 0.01459 -0.01191 119 3PY 0.00567 0.01459 0.00040 -0.00466 0.01192 120 3PZ 0.00000 -0.01210 0.00038 0.01210 0.01104 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 0.26095 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.26095 0.00000 125 2PZ 0.00000 0.00000 0.26095 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -1.27086 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -1.27086 0.00000 129 3PZ 0.00000 0.00000 -1.27086 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 1.75674 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 1.75674 0.00000 133 4PZ 0.00000 0.00000 1.75674 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.13822 135 5YY 0.00000 0.00000 0.00000 0.00000 0.11495 136 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.25317 137 5XY 0.00000 0.00000 -0.12587 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 -0.12587 0.00000 139 5YZ 0.00000 -0.12587 0.00000 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.24749 0.29692 0.43556 0.43556 0.43556 1 1 C 1S 0.00000 0.00744 -0.00676 -0.00676 -0.00676 2 2S 0.00000 -0.04840 0.09584 0.09584 0.09584 3 2PX -0.27587 0.21995 -0.24763 -0.07895 -0.24763 4 2PY 0.29331 0.21995 -0.24763 -0.24763 -0.07895 5 2PZ -0.01744 0.21995 -0.07895 -0.24763 -0.24763 6 3S 0.00000 -0.17416 -0.26364 -0.26364 -0.26364 7 3PX 0.23539 0.10519 0.76031 0.31350 0.76031 8 3PY -0.25027 0.10519 0.76031 0.76031 0.31350 9 3PZ 0.01488 0.10519 0.31350 0.76031 0.76031 10 4XX -0.01021 -0.01027 0.00524 0.00969 0.00524 11 4YY 0.01086 -0.01027 0.00524 0.00524 0.00969 12 4ZZ -0.00065 -0.01027 0.00969 0.00524 0.00524 13 4XY 0.00158 -0.01976 0.02322 0.01807 0.01807 14 4XZ -0.02661 -0.01976 0.01807 0.01807 0.02322 15 4YZ 0.02503 -0.01976 0.01807 0.02322 0.01807 16 2 H 1S 0.13983 0.00156 -0.13322 -0.11328 -0.13322 17 2S -0.18063 -0.31131 -0.35987 -0.20095 -0.35987 18 3PX 0.00927 -0.00367 -0.00262 0.01594 -0.00262 19 3PY -0.00996 -0.00824 -0.00861 0.01870 -0.00359 20 3PZ -0.01004 -0.00824 -0.00359 0.01870 -0.00861 21 3 H 1S -0.14868 0.00156 -0.13322 -0.13322 -0.11328 22 2S 0.19205 -0.31131 -0.35987 -0.35987 -0.20095 23 3PX 0.01060 -0.00824 -0.00861 -0.00359 0.01870 24 3PY -0.00986 -0.00367 -0.00262 -0.00262 0.01594 25 3PZ 0.01067 -0.00824 -0.00359 -0.00861 0.01870 26 4 H 1S 0.00884 0.00156 -0.11328 -0.13322 -0.13322 27 2S -0.01142 -0.31131 -0.20095 -0.35987 -0.35987 28 3PX -0.00071 -0.00824 0.01870 -0.00359 -0.00861 29 3PY -0.00055 -0.00824 0.01870 -0.00861 -0.00359 30 3PZ 0.00059 -0.00367 0.01594 -0.00262 -0.00262 31 5 C 1S 0.00000 0.00744 -0.00676 0.00676 0.00676 32 2S 0.00000 -0.04840 0.09584 -0.09584 -0.09584 33 2PX 0.27587 -0.21995 0.24763 -0.07895 -0.24763 34 2PY -0.29331 -0.21995 0.24763 -0.24763 -0.07895 35 2PZ -0.01744 0.21995 -0.07895 0.24763 0.24763 36 3S 0.00000 -0.17416 -0.26364 0.26364 0.26364 37 3PX -0.23539 -0.10519 -0.76031 0.31350 0.76031 38 3PY 0.25027 -0.10519 -0.76031 0.76031 0.31350 39 3PZ 0.01488 0.10519 0.31350 -0.76031 -0.76031 40 4XX -0.01021 -0.01027 0.00524 -0.00969 -0.00524 41 4YY 0.01086 -0.01027 0.00524 -0.00524 -0.00969 42 4ZZ -0.00065 -0.01027 0.00969 -0.00524 -0.00524 43 4XY 0.00158 -0.01976 0.02322 -0.01807 -0.01807 44 4XZ 0.02661 0.01976 -0.01807 0.01807 0.02322 45 4YZ -0.02503 0.01976 -0.01807 0.02322 0.01807 46 6 H 1S -0.14868 0.00156 -0.13322 0.13322 0.11328 47 2S 0.19205 -0.31131 -0.35987 0.35987 0.20095 48 3PX -0.01060 0.00824 0.00861 -0.00359 0.01870 49 3PY 0.00986 0.00367 0.00262 -0.00262 0.01594 50 3PZ 0.01067 -0.00824 -0.00359 0.00861 -0.01870 51 7 H 1S 0.00884 0.00156 -0.11328 0.13322 0.13322 52 2S -0.01142 -0.31131 -0.20095 0.35987 0.35987 53 3PX 0.00071 0.00824 -0.01870 -0.00359 -0.00861 54 3PY 0.00055 0.00824 -0.01870 -0.00861 -0.00359 55 3PZ 0.00059 -0.00367 0.01594 0.00262 0.00262 56 8 H 1S 0.13983 0.00156 -0.13322 0.11328 0.13322 57 2S -0.18063 -0.31131 -0.35987 0.20095 0.35987 58 3PX -0.00927 0.00367 0.00262 0.01594 -0.00262 59 3PY 0.00996 0.00824 0.00861 0.01870 -0.00359 60 3PZ -0.01004 -0.00824 -0.00359 -0.01870 0.00861 61 9 C 1S 0.00000 0.00744 0.00676 -0.00676 0.00676 62 2S 0.00000 -0.04840 -0.09584 0.09584 -0.09584 63 2PX -0.27587 0.21995 0.24763 -0.07895 0.24763 64 2PY -0.29331 -0.21995 -0.24763 0.24763 -0.07895 65 2PZ 0.01744 -0.21995 -0.07895 0.24763 -0.24763 66 3S 0.00000 -0.17416 0.26364 -0.26364 0.26364 67 3PX 0.23539 0.10519 -0.76031 0.31350 -0.76031 68 3PY 0.25027 -0.10519 0.76031 -0.76031 0.31350 69 3PZ -0.01488 -0.10519 0.31350 -0.76031 0.76031 70 4XX -0.01021 -0.01027 -0.00524 0.00969 -0.00524 71 4YY 0.01086 -0.01027 -0.00524 0.00524 -0.00969 72 4ZZ -0.00065 -0.01027 -0.00969 0.00524 -0.00524 73 4XY -0.00158 0.01976 0.02322 -0.01807 0.01807 74 4XZ 0.02661 0.01976 0.01807 -0.01807 0.02322 75 4YZ 0.02503 -0.01976 -0.01807 0.02322 -0.01807 76 10 H 1S 0.13983 0.00156 0.13322 -0.11328 0.13322 77 2S -0.18063 -0.31131 0.35987 -0.20095 0.35987 78 3PX 0.00927 -0.00367 0.00262 0.01594 0.00262 79 3PY 0.00996 0.00824 -0.00861 -0.01870 -0.00359 80 3PZ 0.01004 0.00824 -0.00359 -0.01870 -0.00861 81 11 H 1S -0.14868 0.00156 0.13322 -0.13322 0.11328 82 2S 0.19205 -0.31131 0.35987 -0.35987 0.20095 83 3PX 0.01060 -0.00824 0.00861 -0.00359 -0.01870 84 3PY 0.00986 0.00367 -0.00262 0.00262 0.01594 85 3PZ -0.01067 0.00824 -0.00359 0.00861 0.01870 86 12 H 1S 0.00884 0.00156 0.11328 -0.13322 0.13322 87 2S -0.01142 -0.31131 0.20095 -0.35987 0.35987 88 3PX -0.00071 -0.00824 -0.01870 -0.00359 0.00861 89 3PY 0.00055 0.00824 0.01870 0.00861 -0.00359 90 3PZ -0.00059 0.00367 0.01594 0.00262 -0.00262 91 13 C 1S 0.00000 0.00744 0.00676 0.00676 -0.00676 92 2S 0.00000 -0.04840 -0.09584 -0.09584 0.09584 93 2PX 0.27587 -0.21995 -0.24763 -0.07895 0.24763 94 2PY 0.29331 0.21995 0.24763 0.24763 -0.07895 95 2PZ 0.01744 -0.21995 -0.07895 -0.24763 0.24763 96 3S 0.00000 -0.17416 0.26364 0.26364 -0.26364 97 3PX -0.23539 -0.10519 0.76031 0.31350 -0.76031 98 3PY -0.25027 0.10519 -0.76031 -0.76031 0.31350 99 3PZ -0.01488 -0.10519 0.31350 0.76031 -0.76031 100 4XX -0.01021 -0.01027 -0.00524 -0.00969 0.00524 101 4YY 0.01086 -0.01027 -0.00524 -0.00524 0.00969 102 4ZZ -0.00065 -0.01027 -0.00969 -0.00524 0.00524 103 4XY -0.00158 0.01976 0.02322 0.01807 -0.01807 104 4XZ -0.02661 -0.01976 -0.01807 -0.01807 0.02322 105 4YZ -0.02503 0.01976 0.01807 0.02322 -0.01807 106 14 H 1S 0.13983 0.00156 0.13322 0.11328 -0.13322 107 2S -0.18063 -0.31131 0.35987 0.20095 -0.35987 108 3PX -0.00927 0.00367 -0.00262 0.01594 0.00262 109 3PY -0.00996 -0.00824 0.00861 -0.01870 -0.00359 110 3PZ 0.01004 0.00824 -0.00359 0.01870 0.00861 111 15 H 1S -0.14868 0.00156 0.13322 0.13322 -0.11328 112 2S 0.19205 -0.31131 0.35987 0.35987 -0.20095 113 3PX -0.01060 0.00824 -0.00861 -0.00359 -0.01870 114 3PY -0.00986 -0.00367 0.00262 0.00262 0.01594 115 3PZ -0.01067 0.00824 -0.00359 -0.00861 -0.01870 116 16 H 1S 0.00884 0.00156 0.11328 0.13322 -0.13322 117 2S -0.01142 -0.31131 0.20095 0.35987 -0.35987 118 3PX 0.00071 0.00824 0.01870 -0.00359 0.00861 119 3PY -0.00055 -0.00824 -0.01870 0.00861 -0.00359 120 3PZ -0.00059 0.00367 0.01594 -0.00262 0.00262 121 17 P 1S 0.00000 -0.03605 0.00000 0.00000 0.00000 122 2S 0.00000 -0.17785 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.12532 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.12532 125 2PZ 0.00000 0.00000 0.12532 0.00000 0.00000 126 3S 0.00000 -1.55625 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.43802 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.43802 129 3PZ 0.00000 0.00000 -0.43802 0.00000 0.00000 130 4S 0.00000 3.66805 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 2.64661 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 2.64661 133 4PZ 0.00000 0.00000 2.64661 0.00000 0.00000 134 5XX 0.21253 -0.07675 0.00000 0.00000 0.00000 135 5YY -0.22597 -0.07675 0.00000 0.00000 0.00000 136 5ZZ 0.01344 -0.07675 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.39704 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.39704 139 5YZ 0.00000 0.00000 0.00000 0.39704 0.00000 51 52 53 54 55 (T2)--V (T2)--V (T2)--V (A1)--V (E)--V Eigenvalues -- 0.46710 0.46710 0.46710 0.47363 0.56970 1 1 C 1S 0.01576 0.01576 0.01576 -0.00327 0.00000 2 2S 0.08231 0.08231 0.08231 0.04326 0.00000 3 2PX -0.19922 -0.19922 0.33824 -0.18323 -0.05087 4 2PY -0.19922 0.33824 -0.19922 -0.18323 -0.07999 5 2PZ 0.33824 -0.19922 -0.19922 -0.18323 0.13086 6 3S -0.59079 -0.59079 -0.59079 -0.46478 0.00000 7 3PX 0.56292 0.56292 -0.88759 0.90518 0.20312 8 3PY 0.56292 -0.88759 0.56292 0.90518 0.31943 9 3PZ -0.88759 0.56292 0.56292 0.90518 -0.52256 10 4XX 0.03822 0.03822 -0.04021 -0.00104 0.03739 11 4YY 0.03822 -0.04021 0.03822 -0.00104 0.05881 12 4ZZ -0.04021 0.03822 0.03822 -0.00104 -0.09620 13 4XY -0.02837 -0.01176 -0.01176 0.01102 0.02283 14 4XZ -0.01176 -0.02837 -0.01176 0.01102 -0.01396 15 4YZ -0.01176 -0.01176 -0.02837 0.01102 -0.00888 16 2 H 1S 0.15961 0.15961 -0.04111 -0.15843 0.01438 17 2S 0.09076 0.09076 -0.40612 -0.48301 0.17356 18 3PX -0.01174 -0.01174 -0.01503 -0.00275 0.00085 19 3PY -0.00011 -0.02914 0.02735 -0.00277 0.02059 20 3PZ -0.02914 -0.00011 0.02735 -0.00277 -0.02853 21 3 H 1S 0.15961 -0.04111 0.15961 -0.15843 0.02261 22 2S 0.09076 -0.40612 0.09076 -0.48301 0.27294 23 3PX -0.00011 0.02735 -0.02914 -0.00277 0.01493 24 3PY -0.01174 -0.01503 -0.01174 -0.00275 0.00134 25 3PZ -0.02914 0.02735 -0.00011 -0.00277 -0.02741 26 4 H 1S -0.04111 0.15961 0.15961 -0.15843 -0.03699 27 2S -0.40612 0.09076 0.09076 -0.48301 -0.44650 28 3PX 0.02735 -0.00011 -0.02914 -0.00277 0.00682 29 3PY 0.02735 -0.02914 -0.00011 -0.00277 0.01360 30 3PZ -0.01503 -0.01174 -0.01174 -0.00275 -0.00219 31 5 C 1S 0.01576 -0.01576 -0.01576 -0.00327 0.00000 32 2S 0.08231 -0.08231 -0.08231 0.04326 0.00000 33 2PX 0.19922 -0.19922 0.33824 0.18323 0.05087 34 2PY 0.19922 0.33824 -0.19922 0.18323 0.07999 35 2PZ 0.33824 0.19922 0.19922 -0.18323 0.13086 36 3S -0.59079 0.59079 0.59079 -0.46478 0.00000 37 3PX -0.56292 0.56292 -0.88759 -0.90518 -0.20312 38 3PY -0.56292 -0.88759 0.56292 -0.90518 -0.31943 39 3PZ -0.88759 -0.56292 -0.56292 0.90518 -0.52256 40 4XX 0.03822 -0.03822 0.04021 -0.00104 0.03739 41 4YY 0.03822 0.04021 -0.03822 -0.00104 0.05881 42 4ZZ -0.04021 -0.03822 -0.03822 -0.00104 -0.09620 43 4XY -0.02837 0.01176 0.01176 0.01102 0.02283 44 4XZ 0.01176 -0.02837 -0.01176 -0.01102 0.01396 45 4YZ 0.01176 -0.01176 -0.02837 -0.01102 0.00888 46 6 H 1S 0.15961 0.04111 -0.15961 -0.15843 0.02261 47 2S 0.09076 0.40612 -0.09076 -0.48301 0.27294 48 3PX 0.00011 0.02735 -0.02914 0.00277 -0.01493 49 3PY 0.01174 -0.01503 -0.01174 0.00275 -0.00134 50 3PZ -0.02914 -0.02735 0.00011 -0.00277 -0.02741 51 7 H 1S -0.04111 -0.15961 -0.15961 -0.15843 -0.03699 52 2S -0.40612 -0.09076 -0.09076 -0.48301 -0.44650 53 3PX -0.02735 -0.00011 -0.02914 0.00277 -0.00682 54 3PY -0.02735 -0.02914 -0.00011 0.00277 -0.01360 55 3PZ -0.01503 0.01174 0.01174 -0.00275 -0.00219 56 8 H 1S 0.15961 -0.15961 0.04111 -0.15843 0.01438 57 2S 0.09076 -0.09076 0.40612 -0.48301 0.17356 58 3PX 0.01174 -0.01174 -0.01503 0.00275 -0.00085 59 3PY 0.00011 -0.02914 0.02735 0.00277 -0.02059 60 3PZ -0.02914 0.00011 -0.02735 -0.00277 -0.02853 61 9 C 1S -0.01576 -0.01576 0.01576 -0.00327 0.00000 62 2S -0.08231 -0.08231 0.08231 0.04326 0.00000 63 2PX 0.19922 0.19922 0.33824 -0.18323 -0.05087 64 2PY -0.19922 0.33824 0.19922 0.18323 0.07999 65 2PZ 0.33824 -0.19922 0.19922 0.18323 -0.13086 66 3S 0.59079 0.59079 -0.59079 -0.46478 0.00000 67 3PX -0.56292 -0.56292 -0.88759 0.90518 0.20312 68 3PY 0.56292 -0.88759 -0.56292 -0.90518 -0.31943 69 3PZ -0.88759 0.56292 -0.56292 -0.90518 0.52256 70 4XX -0.03822 -0.03822 -0.04021 -0.00104 0.03739 71 4YY -0.03822 0.04021 0.03822 -0.00104 0.05881 72 4ZZ 0.04021 -0.03822 0.03822 -0.00104 -0.09620 73 4XY -0.02837 -0.01176 0.01176 -0.01102 -0.02283 74 4XZ -0.01176 -0.02837 0.01176 -0.01102 0.01396 75 4YZ 0.01176 0.01176 -0.02837 0.01102 -0.00888 76 10 H 1S -0.15961 -0.15961 -0.04111 -0.15843 0.01438 77 2S -0.09076 -0.09076 -0.40612 -0.48301 0.17356 78 3PX 0.01174 0.01174 -0.01503 -0.00275 0.00085 79 3PY -0.00011 -0.02914 -0.02735 0.00277 -0.02059 80 3PZ -0.02914 -0.00011 -0.02735 0.00277 0.02853 81 11 H 1S -0.15961 0.04111 0.15961 -0.15843 0.02261 82 2S -0.09076 0.40612 0.09076 -0.48301 0.27294 83 3PX 0.00011 -0.02735 -0.02914 -0.00277 0.01493 84 3PY -0.01174 -0.01503 0.01174 0.00275 -0.00134 85 3PZ -0.02914 0.02735 0.00011 0.00277 0.02741 86 12 H 1S 0.04111 -0.15961 0.15961 -0.15843 -0.03699 87 2S 0.40612 -0.09076 0.09076 -0.48301 -0.44650 88 3PX -0.02735 0.00011 -0.02914 -0.00277 0.00682 89 3PY 0.02735 -0.02914 0.00011 0.00277 -0.01360 90 3PZ -0.01503 -0.01174 0.01174 0.00275 0.00219 91 13 C 1S -0.01576 0.01576 -0.01576 -0.00327 0.00000 92 2S -0.08231 0.08231 -0.08231 0.04326 0.00000 93 2PX -0.19922 0.19922 0.33824 0.18323 0.05087 94 2PY 0.19922 0.33824 0.19922 -0.18323 -0.07999 95 2PZ 0.33824 0.19922 -0.19922 0.18323 -0.13086 96 3S 0.59079 -0.59079 0.59079 -0.46478 0.00000 97 3PX 0.56292 -0.56292 -0.88759 -0.90518 -0.20312 98 3PY -0.56292 -0.88759 -0.56292 0.90518 0.31943 99 3PZ -0.88759 -0.56292 0.56292 -0.90518 0.52256 100 4XX -0.03822 0.03822 0.04021 -0.00104 0.03739 101 4YY -0.03822 -0.04021 -0.03822 -0.00104 0.05881 102 4ZZ 0.04021 0.03822 -0.03822 -0.00104 -0.09620 103 4XY -0.02837 0.01176 -0.01176 -0.01102 -0.02283 104 4XZ 0.01176 -0.02837 0.01176 0.01102 -0.01396 105 4YZ -0.01176 0.01176 -0.02837 -0.01102 0.00888 106 14 H 1S -0.15961 0.15961 0.04111 -0.15843 0.01438 107 2S -0.09076 0.09076 0.40612 -0.48301 0.17356 108 3PX -0.01174 0.01174 -0.01503 0.00275 -0.00085 109 3PY 0.00011 -0.02914 -0.02735 -0.00277 0.02059 110 3PZ -0.02914 0.00011 0.02735 0.00277 0.02853 111 15 H 1S -0.15961 -0.04111 -0.15961 -0.15843 0.02261 112 2S -0.09076 -0.40612 -0.09076 -0.48301 0.27294 113 3PX -0.00011 -0.02735 -0.02914 0.00277 -0.01493 114 3PY 0.01174 -0.01503 0.01174 -0.00275 0.00134 115 3PZ -0.02914 -0.02735 -0.00011 0.00277 0.02741 116 16 H 1S 0.04111 0.15961 -0.15961 -0.15843 -0.03699 117 2S 0.40612 0.09076 -0.09076 -0.48301 -0.44650 118 3PX 0.02735 0.00011 -0.02914 0.00277 -0.00682 119 3PY -0.02735 -0.02914 0.00011 -0.00277 0.01360 120 3PZ -0.01503 0.01174 -0.01174 0.00275 0.00219 121 17 P 1S 0.00000 0.00000 0.00000 -0.04924 0.00000 122 2S 0.00000 0.00000 0.00000 -0.07948 0.00000 123 2PX 0.00000 0.00000 -0.00733 0.00000 0.00000 124 2PY 0.00000 -0.00733 0.00000 0.00000 0.00000 125 2PZ -0.00733 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 -1.72050 0.00000 127 3PX 0.00000 0.00000 0.00605 0.00000 0.00000 128 3PY 0.00000 0.00605 0.00000 0.00000 0.00000 129 3PZ 0.00605 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 6.72315 0.00000 131 4PX 0.00000 0.00000 1.85681 0.00000 0.00000 132 4PY 0.00000 1.85681 0.00000 0.00000 0.00000 133 4PZ 1.85681 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.05525 -0.35770 135 5YY 0.00000 0.00000 0.00000 0.05525 -0.56253 136 5ZZ 0.00000 0.00000 0.00000 0.05525 0.92024 137 5XY -0.21535 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.21535 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 -0.21535 0.00000 0.00000 56 57 58 59 60 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 0.56970 0.57674 0.57674 0.57674 0.68540 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00135 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12666 3 2PX 0.12174 -0.22548 -0.22548 0.00000 0.06800 4 2PY -0.10492 0.00000 0.22548 -0.22548 0.06800 5 2PZ -0.01682 0.22548 0.00000 0.22548 -0.26615 6 3S 0.00000 0.00000 0.00000 0.00000 0.19272 7 3PX -0.48612 0.64628 0.64628 0.00000 0.07704 8 3PY 0.41897 0.00000 -0.64628 0.64628 0.07704 9 3PZ 0.06715 -0.64628 0.00000 -0.64628 0.36046 10 4XX -0.08949 0.02747 0.02747 0.00000 0.01653 11 4YY 0.07713 0.00000 -0.02747 0.02747 0.01653 12 4ZZ 0.01236 -0.02747 0.00000 -0.02747 -0.04264 13 4XY -0.00293 -0.05544 0.00000 -0.05544 -0.11399 14 4XZ -0.01831 0.00000 -0.05544 0.05544 0.04298 15 4YZ 0.02124 0.05544 0.05544 0.00000 0.04298 16 2 H 1S -0.03441 0.27020 0.27020 0.00000 0.20638 17 2S -0.41537 0.14260 0.14260 0.00000 -0.56461 18 3PX -0.00204 0.00990 0.00990 0.00000 -0.02297 19 3PY 0.01976 0.00923 -0.02589 0.03063 0.03539 20 3PZ -0.00077 -0.02589 0.00923 -0.03063 -0.01637 21 3 H 1S 0.02965 0.00000 -0.27020 0.27020 0.20638 22 2S 0.35799 0.00000 -0.14260 0.14260 -0.56461 23 3PX -0.02432 0.03063 0.02589 0.00923 0.03539 24 3PY 0.00175 0.00000 -0.00990 0.00990 -0.02297 25 3PZ 0.00795 -0.03063 -0.00923 -0.02589 -0.01637 26 4 H 1S 0.00475 -0.27020 0.00000 -0.27020 -0.43232 27 2S 0.05738 -0.14260 0.00000 -0.14260 0.51943 28 3PX -0.02771 0.02589 0.03063 -0.00923 -0.01854 29 3PY 0.02509 -0.00923 -0.03063 0.02589 -0.01854 30 3PZ 0.00028 -0.00990 0.00000 -0.00990 0.02405 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00135 32 2S 0.00000 0.00000 0.00000 0.00000 -0.12666 33 2PX -0.12174 -0.22548 0.22548 0.00000 -0.06800 34 2PY 0.10492 0.00000 -0.22548 -0.22548 -0.06800 35 2PZ -0.01682 -0.22548 0.00000 -0.22548 -0.26615 36 3S 0.00000 0.00000 0.00000 0.00000 0.19272 37 3PX 0.48612 0.64628 -0.64628 0.00000 -0.07704 38 3PY -0.41897 0.00000 0.64628 0.64628 -0.07704 39 3PZ 0.06715 0.64628 0.00000 0.64628 0.36046 40 4XX -0.08949 -0.02747 0.02747 0.00000 0.01653 41 4YY 0.07713 0.00000 -0.02747 -0.02747 0.01653 42 4ZZ 0.01236 0.02747 0.00000 0.02747 -0.04264 43 4XY -0.00293 0.05544 0.00000 0.05544 -0.11399 44 4XZ 0.01831 0.00000 0.05544 0.05544 -0.04298 45 4YZ -0.02124 0.05544 -0.05544 0.00000 -0.04298 46 6 H 1S 0.02965 0.00000 -0.27020 -0.27020 0.20638 47 2S 0.35799 0.00000 -0.14260 -0.14260 -0.56461 48 3PX 0.02432 0.03063 -0.02589 0.00923 -0.03539 49 3PY -0.00175 0.00000 0.00990 0.00990 0.02297 50 3PZ 0.00795 0.03063 -0.00923 0.02589 -0.01637 51 7 H 1S 0.00475 0.27020 0.00000 0.27020 -0.43232 52 2S 0.05738 0.14260 0.00000 0.14260 0.51943 53 3PX 0.02771 0.02589 -0.03063 -0.00923 0.01854 54 3PY -0.02509 -0.00923 0.03063 0.02589 0.01854 55 3PZ 0.00028 0.00990 0.00000 0.00990 0.02405 56 8 H 1S -0.03441 -0.27020 0.27020 0.00000 0.20638 57 2S -0.41537 -0.14260 0.14260 0.00000 -0.56461 58 3PX 0.00204 0.00990 -0.00990 0.00000 0.02297 59 3PY -0.01976 0.00923 0.02589 0.03063 -0.03539 60 3PZ -0.00077 0.02589 0.00923 0.03063 -0.01637 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00135 62 2S 0.00000 0.00000 0.00000 0.00000 0.12666 63 2PX 0.12174 0.22548 0.22548 0.00000 -0.06800 64 2PY 0.10492 0.00000 0.22548 0.22548 0.06800 65 2PZ 0.01682 0.22548 0.00000 -0.22548 -0.26615 66 3S 0.00000 0.00000 0.00000 0.00000 -0.19272 67 3PX -0.48612 -0.64628 -0.64628 0.00000 -0.07704 68 3PY -0.41897 0.00000 -0.64628 -0.64628 0.07704 69 3PZ -0.06715 -0.64628 0.00000 0.64628 0.36046 70 4XX -0.08949 -0.02747 -0.02747 0.00000 -0.01653 71 4YY 0.07713 0.00000 0.02747 0.02747 -0.01653 72 4ZZ 0.01236 0.02747 0.00000 -0.02747 0.04264 73 4XY 0.00293 -0.05544 0.00000 0.05544 -0.11399 74 4XZ 0.01831 0.00000 -0.05544 -0.05544 0.04298 75 4YZ 0.02124 -0.05544 -0.05544 0.00000 -0.04298 76 10 H 1S -0.03441 -0.27020 -0.27020 0.00000 -0.20638 77 2S -0.41537 -0.14260 -0.14260 0.00000 0.56461 78 3PX -0.00204 -0.00990 -0.00990 0.00000 0.02297 79 3PY -0.01976 0.00923 -0.02589 -0.03063 0.03539 80 3PZ 0.00077 -0.02589 0.00923 0.03063 -0.01637 81 11 H 1S 0.02965 0.00000 0.27020 0.27020 -0.20638 82 2S 0.35799 0.00000 0.14260 0.14260 0.56461 83 3PX -0.02432 -0.03063 -0.02589 0.00923 -0.03539 84 3PY -0.00175 0.00000 -0.00990 -0.00990 -0.02297 85 3PZ -0.00795 -0.03063 -0.00923 0.02589 -0.01637 86 12 H 1S 0.00475 0.27020 0.00000 -0.27020 0.43232 87 2S 0.05738 0.14260 0.00000 -0.14260 -0.51943 88 3PX -0.02771 -0.02589 -0.03063 -0.00923 0.01854 89 3PY -0.02509 -0.00923 -0.03063 -0.02589 -0.01854 90 3PZ -0.00028 -0.00990 0.00000 0.00990 0.02405 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00135 92 2S 0.00000 0.00000 0.00000 0.00000 0.12666 93 2PX -0.12174 0.22548 -0.22548 0.00000 0.06800 94 2PY -0.10492 0.00000 -0.22548 0.22548 -0.06800 95 2PZ 0.01682 -0.22548 0.00000 0.22548 -0.26615 96 3S 0.00000 0.00000 0.00000 0.00000 -0.19272 97 3PX 0.48612 -0.64628 0.64628 0.00000 0.07704 98 3PY 0.41897 0.00000 0.64628 -0.64628 -0.07704 99 3PZ -0.06715 0.64628 0.00000 -0.64628 0.36046 100 4XX -0.08949 0.02747 -0.02747 0.00000 -0.01653 101 4YY 0.07713 0.00000 0.02747 -0.02747 -0.01653 102 4ZZ 0.01236 -0.02747 0.00000 0.02747 0.04264 103 4XY 0.00293 0.05544 0.00000 -0.05544 -0.11399 104 4XZ -0.01831 0.00000 0.05544 -0.05544 -0.04298 105 4YZ -0.02124 -0.05544 0.05544 0.00000 0.04298 106 14 H 1S -0.03441 0.27020 -0.27020 0.00000 -0.20638 107 2S -0.41537 0.14260 -0.14260 0.00000 0.56461 108 3PX 0.00204 -0.00990 0.00990 0.00000 -0.02297 109 3PY 0.01976 0.00923 0.02589 -0.03063 -0.03539 110 3PZ 0.00077 0.02589 0.00923 -0.03063 -0.01637 111 15 H 1S 0.02965 0.00000 0.27020 -0.27020 -0.20638 112 2S 0.35799 0.00000 0.14260 -0.14260 0.56461 113 3PX 0.02432 -0.03063 0.02589 0.00923 0.03539 114 3PY 0.00175 0.00000 0.00990 -0.00990 0.02297 115 3PZ -0.00795 0.03063 -0.00923 -0.02589 -0.01637 116 16 H 1S 0.00475 -0.27020 0.00000 0.27020 0.43232 117 2S 0.05738 -0.14260 0.00000 0.14260 -0.51943 118 3PX 0.02771 -0.02589 0.03063 -0.00923 -0.01854 119 3PY 0.02509 -0.00923 0.03063 -0.02589 0.01854 120 3PZ -0.00028 0.00990 0.00000 -0.00990 0.02405 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 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.04312 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29319 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 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 1.15024 134 5XX 0.85608 0.00000 0.00000 0.00000 0.00000 135 5YY -0.73782 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.11826 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.09178 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.68540 0.68540 0.69744 0.69744 0.69744 1 1 C 1S -0.00135 -0.00135 0.00000 0.00000 0.00000 2 2S -0.12666 -0.12666 0.00000 0.00000 0.00000 3 2PX -0.26615 0.06800 -0.32113 -0.32113 0.00000 4 2PY 0.06800 -0.26615 0.32113 0.00000 -0.32113 5 2PZ 0.06800 0.06800 0.00000 0.32113 0.32113 6 3S 0.19272 0.19272 0.00000 0.00000 0.00000 7 3PX 0.36046 0.07704 0.70550 0.70550 0.00000 8 3PY 0.07704 0.36046 -0.70550 0.00000 0.70550 9 3PZ 0.07704 0.07704 0.00000 -0.70550 -0.70550 10 4XX -0.04264 0.01653 0.02140 0.02140 0.00000 11 4YY 0.01653 -0.04264 -0.02140 0.00000 0.02140 12 4ZZ 0.01653 0.01653 0.00000 -0.02140 -0.02140 13 4XY 0.04298 0.04298 0.00000 0.08548 0.08548 14 4XZ 0.04298 -0.11399 0.08548 0.00000 -0.08548 15 4YZ -0.11399 0.04298 -0.08548 -0.08548 0.00000 16 2 H 1S -0.43232 0.20638 -0.29314 -0.29314 0.00000 17 2S 0.51943 -0.56461 0.89699 0.89699 0.00000 18 3PX 0.02405 -0.02297 0.02031 0.02031 0.00000 19 3PY -0.01854 -0.01637 -0.02484 -0.03441 -0.00513 20 3PZ -0.01854 0.03539 -0.03441 -0.02484 0.00513 21 3 H 1S 0.20638 -0.43232 0.29314 0.00000 -0.29314 22 2S -0.56461 0.51943 -0.89699 0.00000 0.89699 23 3PX -0.01637 -0.01854 0.02484 -0.00513 -0.03441 24 3PY -0.02297 0.02405 -0.02031 0.00000 0.02031 25 3PZ 0.03539 -0.01854 0.03441 0.00513 -0.02484 26 4 H 1S 0.20638 0.20638 0.00000 0.29314 0.29314 27 2S -0.56461 -0.56461 0.00000 -0.89699 -0.89699 28 3PX -0.01637 0.03539 -0.00513 0.02484 0.03441 29 3PY 0.03539 -0.01637 0.00513 0.03441 0.02484 30 3PZ -0.02297 -0.02297 0.00000 -0.02031 -0.02031 31 5 C 1S 0.00135 0.00135 0.00000 0.00000 0.00000 32 2S 0.12666 0.12666 0.00000 0.00000 0.00000 33 2PX -0.26615 0.06800 0.32113 -0.32113 0.00000 34 2PY 0.06800 -0.26615 -0.32113 0.00000 -0.32113 35 2PZ -0.06800 -0.06800 0.00000 -0.32113 -0.32113 36 3S -0.19272 -0.19272 0.00000 0.00000 0.00000 37 3PX 0.36046 0.07704 -0.70550 0.70550 0.00000 38 3PY 0.07704 0.36046 0.70550 0.00000 0.70550 39 3PZ -0.07704 -0.07704 0.00000 0.70550 0.70550 40 4XX 0.04264 -0.01653 0.02140 -0.02140 0.00000 41 4YY -0.01653 0.04264 -0.02140 0.00000 -0.02140 42 4ZZ -0.01653 -0.01653 0.00000 0.02140 0.02140 43 4XY -0.04298 -0.04298 0.00000 -0.08548 -0.08548 44 4XZ 0.04298 -0.11399 -0.08548 0.00000 -0.08548 45 4YZ -0.11399 0.04298 0.08548 -0.08548 0.00000 46 6 H 1S -0.20638 0.43232 0.29314 0.00000 0.29314 47 2S 0.56461 -0.51943 -0.89699 0.00000 -0.89699 48 3PX -0.01637 -0.01854 -0.02484 -0.00513 -0.03441 49 3PY -0.02297 0.02405 0.02031 0.00000 0.02031 50 3PZ -0.03539 0.01854 0.03441 -0.00513 0.02484 51 7 H 1S -0.20638 -0.20638 0.00000 -0.29314 -0.29314 52 2S 0.56461 0.56461 0.00000 0.89699 0.89699 53 3PX -0.01637 0.03539 0.00513 0.02484 0.03441 54 3PY 0.03539 -0.01637 -0.00513 0.03441 0.02484 55 3PZ 0.02297 0.02297 0.00000 0.02031 0.02031 56 8 H 1S 0.43232 -0.20638 -0.29314 0.29314 0.00000 57 2S -0.51943 0.56461 0.89699 -0.89699 0.00000 58 3PX 0.02405 -0.02297 -0.02031 0.02031 0.00000 59 3PY -0.01854 -0.01637 0.02484 -0.03441 -0.00513 60 3PZ 0.01854 -0.03539 -0.03441 0.02484 -0.00513 61 9 C 1S -0.00135 0.00135 0.00000 0.00000 0.00000 62 2S -0.12666 0.12666 0.00000 0.00000 0.00000 63 2PX -0.26615 -0.06800 0.32113 0.32113 0.00000 64 2PY -0.06800 -0.26615 0.32113 0.00000 0.32113 65 2PZ -0.06800 0.06800 0.00000 0.32113 -0.32113 66 3S 0.19272 -0.19272 0.00000 0.00000 0.00000 67 3PX 0.36046 -0.07704 -0.70550 -0.70550 0.00000 68 3PY -0.07704 0.36046 -0.70550 0.00000 -0.70550 69 3PZ -0.07704 0.07704 0.00000 -0.70550 0.70550 70 4XX -0.04264 -0.01653 -0.02140 -0.02140 0.00000 71 4YY 0.01653 0.04264 0.02140 0.00000 0.02140 72 4ZZ 0.01653 -0.01653 0.00000 0.02140 -0.02140 73 4XY -0.04298 0.04298 0.00000 0.08548 -0.08548 74 4XZ -0.04298 -0.11399 0.08548 0.00000 0.08548 75 4YZ -0.11399 -0.04298 0.08548 0.08548 0.00000 76 10 H 1S -0.43232 -0.20638 0.29314 0.29314 0.00000 77 2S 0.51943 0.56461 -0.89699 -0.89699 0.00000 78 3PX 0.02405 0.02297 -0.02031 -0.02031 0.00000 79 3PY 0.01854 -0.01637 -0.02484 -0.03441 0.00513 80 3PZ 0.01854 0.03539 -0.03441 -0.02484 -0.00513 81 11 H 1S 0.20638 0.43232 -0.29314 0.00000 -0.29314 82 2S -0.56461 -0.51943 0.89699 0.00000 0.89699 83 3PX -0.01637 0.01854 -0.02484 0.00513 -0.03441 84 3PY 0.02297 0.02405 -0.02031 0.00000 -0.02031 85 3PZ -0.03539 -0.01854 0.03441 0.00513 0.02484 86 12 H 1S 0.20638 -0.20638 0.00000 -0.29314 0.29314 87 2S -0.56461 0.56461 0.00000 0.89699 -0.89699 88 3PX -0.01637 -0.03539 0.00513 -0.02484 0.03441 89 3PY -0.03539 -0.01637 0.00513 0.03441 -0.02484 90 3PZ 0.02297 -0.02297 0.00000 -0.02031 0.02031 91 13 C 1S 0.00135 -0.00135 0.00000 0.00000 0.00000 92 2S 0.12666 -0.12666 0.00000 0.00000 0.00000 93 2PX -0.26615 -0.06800 -0.32113 0.32113 0.00000 94 2PY -0.06800 -0.26615 -0.32113 0.00000 0.32113 95 2PZ 0.06800 -0.06800 0.00000 -0.32113 0.32113 96 3S -0.19272 0.19272 0.00000 0.00000 0.00000 97 3PX 0.36046 -0.07704 0.70550 -0.70550 0.00000 98 3PY -0.07704 0.36046 0.70550 0.00000 -0.70550 99 3PZ 0.07704 -0.07704 0.00000 0.70550 -0.70550 100 4XX 0.04264 0.01653 -0.02140 0.02140 0.00000 101 4YY -0.01653 -0.04264 0.02140 0.00000 -0.02140 102 4ZZ -0.01653 0.01653 0.00000 -0.02140 0.02140 103 4XY 0.04298 -0.04298 0.00000 -0.08548 0.08548 104 4XZ -0.04298 -0.11399 -0.08548 0.00000 0.08548 105 4YZ -0.11399 -0.04298 -0.08548 0.08548 0.00000 106 14 H 1S 0.43232 0.20638 0.29314 -0.29314 0.00000 107 2S -0.51943 -0.56461 -0.89699 0.89699 0.00000 108 3PX 0.02405 0.02297 0.02031 -0.02031 0.00000 109 3PY 0.01854 -0.01637 0.02484 -0.03441 0.00513 110 3PZ -0.01854 -0.03539 -0.03441 0.02484 0.00513 111 15 H 1S -0.20638 -0.43232 -0.29314 0.00000 0.29314 112 2S 0.56461 0.51943 0.89699 0.00000 -0.89699 113 3PX -0.01637 0.01854 0.02484 0.00513 -0.03441 114 3PY 0.02297 0.02405 0.02031 0.00000 -0.02031 115 3PZ 0.03539 0.01854 0.03441 -0.00513 -0.02484 116 16 H 1S -0.20638 0.20638 0.00000 0.29314 -0.29314 117 2S 0.56461 -0.56461 0.00000 -0.89699 0.89699 118 3PX -0.01637 -0.03539 -0.00513 -0.02484 0.03441 119 3PY -0.03539 -0.01637 -0.00513 0.03441 -0.02484 120 3PZ -0.02297 0.02297 0.00000 0.02031 -0.02031 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 0.04312 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.04312 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 -0.29319 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 -0.29319 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 1.15024 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.15024 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 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 0.00000 138 5XZ 0.00000 -0.09178 0.00000 0.00000 0.00000 139 5YZ -0.09178 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.71090 0.71588 0.71588 0.71588 0.74110 1 1 C 1S 0.02754 -0.01520 -0.01520 -0.01520 0.00000 2 2S -0.64690 -0.18042 -0.18042 -0.18042 0.00000 3 2PX -0.11992 -0.22690 -0.22690 -0.32321 -0.26755 4 2PY -0.11992 -0.32321 -0.22690 -0.22690 0.20376 5 2PZ -0.11992 -0.22690 -0.32321 -0.22690 0.06379 6 3S 1.15020 0.97298 0.97298 0.97298 0.00000 7 3PX 0.34936 0.11868 0.11868 0.49495 0.43501 8 3PY 0.34936 0.49495 0.11868 0.11868 -0.33130 9 3PZ 0.34936 0.11868 0.49495 0.11868 -0.10372 10 4XX -0.00898 0.00600 0.00600 -0.01792 -0.03464 11 4YY -0.00898 -0.01792 0.00600 0.00600 0.02638 12 4ZZ -0.00898 0.00600 -0.01792 0.00600 0.00826 13 4XY -0.04026 -0.04476 -0.01556 -0.04476 0.02247 14 4XZ -0.04026 -0.01556 -0.04476 -0.04476 0.07177 15 4YZ -0.04026 -0.04476 -0.04476 -0.01556 -0.09425 16 2 H 1S 0.24594 0.06397 0.06397 0.22774 -0.40920 17 2S -0.61984 -0.31023 -0.31023 -0.37148 0.83147 18 3PX -0.03559 -0.01693 -0.01693 -0.02221 0.02586 19 3PY 0.01863 0.01638 0.00527 0.00051 -0.01351 20 3PZ 0.01863 0.00527 0.01638 0.00051 -0.03011 21 3 H 1S 0.24594 0.22774 0.06397 0.06397 0.31164 22 2S -0.61984 -0.37148 -0.31023 -0.31023 -0.63323 23 3PX 0.01863 0.00051 0.00527 0.01638 -0.00304 24 3PY -0.03559 -0.02221 -0.01693 -0.01693 -0.01969 25 3PZ 0.01863 0.00051 0.01638 0.00527 0.03625 26 4 H 1S 0.24594 0.06397 0.22774 0.06397 0.09756 27 2S -0.61984 -0.31023 -0.37148 -0.31023 -0.19824 28 3PX 0.01863 0.00527 0.00051 0.01638 -0.02275 29 3PY 0.01863 0.01638 0.00051 0.00527 0.03314 30 3PZ -0.03559 -0.01693 -0.02221 -0.01693 -0.00616 31 5 C 1S 0.02754 0.01520 -0.01520 0.01520 0.00000 32 2S -0.64690 0.18042 -0.18042 0.18042 0.00000 33 2PX 0.11992 -0.22690 0.22690 -0.32321 0.26755 34 2PY 0.11992 -0.32321 0.22690 -0.22690 -0.20376 35 2PZ -0.11992 0.22690 -0.32321 0.22690 0.06379 36 3S 1.15020 -0.97298 0.97298 -0.97298 0.00000 37 3PX -0.34936 0.11868 -0.11868 0.49495 -0.43501 38 3PY -0.34936 0.49495 -0.11868 0.11868 0.33130 39 3PZ 0.34936 -0.11868 0.49495 -0.11868 -0.10372 40 4XX -0.00898 -0.00600 0.00600 0.01792 -0.03464 41 4YY -0.00898 0.01792 0.00600 -0.00600 0.02638 42 4ZZ -0.00898 -0.00600 -0.01792 -0.00600 0.00826 43 4XY -0.04026 0.04476 -0.01556 0.04476 0.02247 44 4XZ 0.04026 -0.01556 0.04476 -0.04476 -0.07177 45 4YZ 0.04026 -0.04476 0.04476 -0.01556 0.09425 46 6 H 1S 0.24594 -0.22774 0.06397 -0.06397 0.31164 47 2S -0.61984 0.37148 -0.31023 0.31023 -0.63323 48 3PX -0.01863 0.00051 -0.00527 0.01638 0.00304 49 3PY 0.03559 -0.02221 0.01693 -0.01693 0.01969 50 3PZ 0.01863 -0.00051 0.01638 -0.00527 0.03625 51 7 H 1S 0.24594 -0.06397 0.22774 -0.06397 0.09756 52 2S -0.61984 0.31023 -0.37148 0.31023 -0.19824 53 3PX -0.01863 0.00527 -0.00051 0.01638 0.02275 54 3PY -0.01863 0.01638 -0.00051 0.00527 -0.03314 55 3PZ -0.03559 0.01693 -0.02221 0.01693 -0.00616 56 8 H 1S 0.24594 -0.06397 0.06397 -0.22774 -0.40920 57 2S -0.61984 0.31023 -0.31023 0.37148 0.83147 58 3PX 0.03559 -0.01693 0.01693 -0.02221 -0.02586 59 3PY -0.01863 0.01638 -0.00527 0.00051 0.01351 60 3PZ 0.01863 -0.00527 0.01638 -0.00051 -0.03011 61 9 C 1S 0.02754 0.01520 0.01520 -0.01520 0.00000 62 2S -0.64690 0.18042 0.18042 -0.18042 0.00000 63 2PX -0.11992 0.22690 0.22690 -0.32321 -0.26755 64 2PY 0.11992 -0.32321 -0.22690 0.22690 -0.20376 65 2PZ 0.11992 -0.22690 -0.32321 0.22690 -0.06379 66 3S 1.15020 -0.97298 -0.97298 0.97298 0.00000 67 3PX 0.34936 -0.11868 -0.11868 0.49495 0.43501 68 3PY -0.34936 0.49495 0.11868 -0.11868 0.33130 69 3PZ -0.34936 0.11868 0.49495 -0.11868 0.10372 70 4XX -0.00898 -0.00600 -0.00600 -0.01792 -0.03464 71 4YY -0.00898 0.01792 -0.00600 0.00600 0.02638 72 4ZZ -0.00898 -0.00600 0.01792 0.00600 0.00826 73 4XY 0.04026 -0.04476 -0.01556 0.04476 -0.02247 74 4XZ 0.04026 -0.01556 -0.04476 0.04476 -0.07177 75 4YZ -0.04026 0.04476 0.04476 -0.01556 -0.09425 76 10 H 1S 0.24594 -0.06397 -0.06397 0.22774 -0.40920 77 2S -0.61984 0.31023 0.31023 -0.37148 0.83147 78 3PX -0.03559 0.01693 0.01693 -0.02221 0.02586 79 3PY -0.01863 0.01638 0.00527 -0.00051 0.01351 80 3PZ -0.01863 0.00527 0.01638 -0.00051 0.03011 81 11 H 1S 0.24594 -0.22774 -0.06397 0.06397 0.31164 82 2S -0.61984 0.37148 0.31023 -0.31023 -0.63323 83 3PX 0.01863 -0.00051 -0.00527 0.01638 -0.00304 84 3PY 0.03559 -0.02221 -0.01693 0.01693 0.01969 85 3PZ -0.01863 0.00051 0.01638 -0.00527 -0.03625 86 12 H 1S 0.24594 -0.06397 -0.22774 0.06397 0.09756 87 2S -0.61984 0.31023 0.37148 -0.31023 -0.19824 88 3PX 0.01863 -0.00527 -0.00051 0.01638 -0.02275 89 3PY -0.01863 0.01638 0.00051 -0.00527 -0.03314 90 3PZ 0.03559 -0.01693 -0.02221 0.01693 0.00616 91 13 C 1S 0.02754 -0.01520 0.01520 0.01520 0.00000 92 2S -0.64690 -0.18042 0.18042 0.18042 0.00000 93 2PX 0.11992 0.22690 -0.22690 -0.32321 0.26755 94 2PY -0.11992 -0.32321 0.22690 0.22690 0.20376 95 2PZ 0.11992 0.22690 -0.32321 -0.22690 -0.06379 96 3S 1.15020 0.97298 -0.97298 -0.97298 0.00000 97 3PX -0.34936 -0.11868 0.11868 0.49495 -0.43501 98 3PY 0.34936 0.49495 -0.11868 -0.11868 -0.33130 99 3PZ -0.34936 -0.11868 0.49495 0.11868 0.10372 100 4XX -0.00898 0.00600 -0.00600 0.01792 -0.03464 101 4YY -0.00898 -0.01792 -0.00600 -0.00600 0.02638 102 4ZZ -0.00898 0.00600 0.01792 -0.00600 0.00826 103 4XY 0.04026 0.04476 -0.01556 -0.04476 -0.02247 104 4XZ -0.04026 -0.01556 0.04476 0.04476 0.07177 105 4YZ 0.04026 0.04476 -0.04476 -0.01556 0.09425 106 14 H 1S 0.24594 0.06397 -0.06397 -0.22774 -0.40920 107 2S -0.61984 -0.31023 0.31023 0.37148 0.83147 108 3PX 0.03559 0.01693 -0.01693 -0.02221 -0.02586 109 3PY 0.01863 0.01638 -0.00527 -0.00051 -0.01351 110 3PZ -0.01863 -0.00527 0.01638 0.00051 0.03011 111 15 H 1S 0.24594 0.22774 -0.06397 -0.06397 0.31164 112 2S -0.61984 -0.37148 0.31023 0.31023 -0.63323 113 3PX -0.01863 -0.00051 0.00527 0.01638 0.00304 114 3PY -0.03559 -0.02221 0.01693 0.01693 -0.01969 115 3PZ -0.01863 -0.00051 0.01638 0.00527 -0.03625 116 16 H 1S 0.24594 0.06397 -0.22774 -0.06397 0.09756 117 2S -0.61984 -0.31023 0.37148 0.31023 -0.19824 118 3PX -0.01863 -0.00527 0.00051 0.01638 0.02275 119 3PY 0.01863 0.01638 -0.00051 -0.00527 0.03314 120 3PZ 0.03559 0.01693 -0.02221 -0.01693 0.00616 121 17 P 1S -0.00987 0.00000 0.00000 0.00000 0.00000 122 2S -0.07693 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.02691 0.00000 124 2PY 0.00000 0.02691 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02691 0.00000 0.00000 126 3S -0.51122 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03291 0.00000 128 3PY 0.00000 0.03291 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03291 0.00000 0.00000 130 4S 1.86208 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.80118 0.00000 132 4PY 0.00000 -0.80118 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.80118 0.00000 0.00000 134 5XX -0.03932 0.00000 0.00000 0.00000 0.10828 135 5YY -0.03932 0.00000 0.00000 0.00000 -0.08247 136 5ZZ -0.03932 0.00000 0.00000 0.00000 -0.02582 137 5XY 0.00000 0.00000 -0.63986 0.00000 0.00000 138 5XZ 0.00000 -0.63986 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.63986 0.00000 71 72 73 74 75 (E)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.74110 0.81613 0.81613 0.81613 1.09579 1 1 C 1S 0.00000 0.03564 0.03564 0.03564 -0.06791 2 2S 0.00000 -0.63975 -0.63975 -0.63975 -0.91179 3 2PX 0.08081 0.02651 -0.00271 -0.00271 0.01126 4 2PY 0.19130 -0.00271 -0.00271 0.02651 0.16704 5 2PZ -0.27211 -0.00271 0.02651 -0.00271 0.01126 6 3S 0.00000 1.08461 1.08461 1.08461 2.38089 7 3PX -0.13139 0.10732 0.25099 0.25099 -0.06905 8 3PY -0.31104 0.25099 0.25099 0.10732 -0.37776 9 3PZ 0.44243 0.25099 0.10732 0.25099 -0.06905 10 4XX 0.01046 0.02384 -0.01387 -0.01387 -0.07567 11 4YY 0.02477 -0.01387 -0.01387 0.02384 0.00064 12 4ZZ -0.03523 -0.01387 0.02384 -0.01387 -0.07567 13 4XY -0.09585 -0.01031 0.00288 -0.01031 -0.02769 14 4XZ 0.06739 -0.01031 -0.01031 0.00288 -0.01576 15 4YZ 0.02847 0.00288 -0.01031 -0.01031 -0.02769 16 2 H 1S 0.12360 0.24460 0.23201 0.23201 -0.27169 17 2S -0.25114 -0.56519 -0.55709 -0.55709 -0.08298 18 3PX -0.00781 -0.01740 -0.02601 -0.02601 0.01813 19 3PY 0.03406 0.02696 0.01469 0.02053 -0.00349 20 3PZ -0.02089 0.02696 0.02053 0.01469 0.00183 21 3 H 1S 0.29258 0.23201 0.23201 0.24460 -0.20840 22 2S -0.59450 -0.55709 -0.55709 -0.56519 -0.58028 23 3PX 0.03652 0.02053 0.01469 0.02696 -0.03172 24 3PY -0.01849 -0.02601 -0.02601 -0.01740 -0.06298 25 3PZ -0.00533 0.01469 0.02053 0.02696 -0.03172 26 4 H 1S -0.41618 0.23201 0.24460 0.23201 -0.27169 27 2S 0.84564 -0.55709 -0.56519 -0.55709 -0.08298 28 3PX -0.02873 0.02053 0.02696 0.01469 0.00183 29 3PY -0.01563 0.01469 0.02696 0.02053 -0.00349 30 3PZ 0.02630 -0.02601 -0.01740 -0.02601 0.01813 31 5 C 1S 0.00000 -0.03564 0.03564 -0.03564 0.06791 32 2S 0.00000 0.63975 -0.63975 0.63975 0.91179 33 2PX -0.08081 0.02651 0.00271 -0.00271 0.01126 34 2PY -0.19130 -0.00271 0.00271 0.02651 0.16704 35 2PZ -0.27211 0.00271 0.02651 0.00271 -0.01126 36 3S 0.00000 -1.08461 1.08461 -1.08461 -2.38089 37 3PX 0.13139 0.10732 -0.25099 0.25099 -0.06905 38 3PY 0.31104 0.25099 -0.25099 0.10732 -0.37776 39 3PZ 0.44243 -0.25099 0.10732 -0.25099 0.06905 40 4XX 0.01046 -0.02384 -0.01387 0.01387 0.07567 41 4YY 0.02477 0.01387 -0.01387 -0.02384 -0.00064 42 4ZZ -0.03523 0.01387 0.02384 0.01387 0.07567 43 4XY -0.09585 0.01031 0.00288 0.01031 0.02769 44 4XZ -0.06739 -0.01031 0.01031 0.00288 -0.01576 45 4YZ -0.02847 0.00288 0.01031 -0.01031 -0.02769 46 6 H 1S 0.29258 -0.23201 0.23201 -0.24460 0.20840 47 2S -0.59450 0.55709 -0.55709 0.56519 0.58028 48 3PX -0.03652 0.02053 -0.01469 0.02696 -0.03172 49 3PY 0.01849 -0.02601 0.02601 -0.01740 -0.06298 50 3PZ -0.00533 -0.01469 0.02053 -0.02696 0.03172 51 7 H 1S -0.41618 -0.23201 0.24460 -0.23201 0.27169 52 2S 0.84564 0.55709 -0.56519 0.55709 0.08298 53 3PX 0.02873 0.02053 -0.02696 0.01469 0.00183 54 3PY 0.01563 0.01469 -0.02696 0.02053 -0.00349 55 3PZ 0.02630 0.02601 -0.01740 0.02601 -0.01813 56 8 H 1S 0.12360 -0.24460 0.23201 -0.23201 0.27169 57 2S -0.25114 0.56519 -0.55709 0.55709 0.08298 58 3PX 0.00781 -0.01740 0.02601 -0.02601 0.01813 59 3PY -0.03406 0.02696 -0.01469 0.02053 -0.00349 60 3PZ -0.02089 -0.02696 0.02053 -0.01469 -0.00183 61 9 C 1S 0.00000 0.03564 -0.03564 -0.03564 0.06791 62 2S 0.00000 -0.63975 0.63975 0.63975 0.91179 63 2PX 0.08081 0.02651 0.00271 0.00271 -0.01126 64 2PY -0.19130 0.00271 -0.00271 0.02651 0.16704 65 2PZ 0.27211 0.00271 0.02651 -0.00271 0.01126 66 3S 0.00000 1.08461 -1.08461 -1.08461 -2.38089 67 3PX -0.13139 0.10732 -0.25099 -0.25099 0.06905 68 3PY 0.31104 -0.25099 0.25099 0.10732 -0.37776 69 3PZ -0.44243 -0.25099 0.10732 0.25099 -0.06905 70 4XX 0.01046 0.02384 0.01387 0.01387 0.07567 71 4YY 0.02477 -0.01387 0.01387 -0.02384 -0.00064 72 4ZZ -0.03523 -0.01387 -0.02384 0.01387 0.07567 73 4XY 0.09585 0.01031 0.00288 -0.01031 -0.02769 74 4XZ -0.06739 0.01031 -0.01031 0.00288 -0.01576 75 4YZ 0.02847 0.00288 0.01031 0.01031 0.02769 76 10 H 1S 0.12360 0.24460 -0.23201 -0.23201 0.27169 77 2S -0.25114 -0.56519 0.55709 0.55709 0.08298 78 3PX -0.00781 -0.01740 0.02601 0.02601 -0.01813 79 3PY -0.03406 -0.02696 0.01469 0.02053 -0.00349 80 3PZ 0.02089 -0.02696 0.02053 0.01469 0.00183 81 11 H 1S 0.29258 0.23201 -0.23201 -0.24460 0.20840 82 2S -0.59450 -0.55709 0.55709 0.56519 0.58028 83 3PX 0.03652 0.02053 -0.01469 -0.02696 0.03172 84 3PY 0.01849 0.02601 -0.02601 -0.01740 -0.06298 85 3PZ 0.00533 -0.01469 0.02053 0.02696 -0.03172 86 12 H 1S -0.41618 0.23201 -0.24460 -0.23201 0.27169 87 2S 0.84564 -0.55709 0.56519 0.55709 0.08298 88 3PX -0.02873 0.02053 -0.02696 -0.01469 -0.00183 89 3PY 0.01563 -0.01469 0.02696 0.02053 -0.00349 90 3PZ -0.02630 0.02601 -0.01740 -0.02601 0.01813 91 13 C 1S 0.00000 -0.03564 -0.03564 0.03564 -0.06791 92 2S 0.00000 0.63975 0.63975 -0.63975 -0.91179 93 2PX -0.08081 0.02651 -0.00271 0.00271 -0.01126 94 2PY 0.19130 0.00271 0.00271 0.02651 0.16704 95 2PZ 0.27211 -0.00271 0.02651 0.00271 -0.01126 96 3S 0.00000 -1.08461 -1.08461 1.08461 2.38089 97 3PX 0.13139 0.10732 0.25099 -0.25099 0.06905 98 3PY -0.31104 -0.25099 -0.25099 0.10732 -0.37776 99 3PZ -0.44243 0.25099 0.10732 -0.25099 0.06905 100 4XX 0.01046 -0.02384 0.01387 -0.01387 -0.07567 101 4YY 0.02477 0.01387 0.01387 0.02384 0.00064 102 4ZZ -0.03523 0.01387 -0.02384 -0.01387 -0.07567 103 4XY 0.09585 -0.01031 0.00288 0.01031 0.02769 104 4XZ 0.06739 0.01031 0.01031 0.00288 -0.01576 105 4YZ -0.02847 0.00288 -0.01031 0.01031 0.02769 106 14 H 1S 0.12360 -0.24460 -0.23201 0.23201 -0.27169 107 2S -0.25114 0.56519 0.55709 -0.55709 -0.08298 108 3PX 0.00781 -0.01740 -0.02601 0.02601 -0.01813 109 3PY 0.03406 -0.02696 -0.01469 0.02053 -0.00349 110 3PZ 0.02089 0.02696 0.02053 -0.01469 -0.00183 111 15 H 1S 0.29258 -0.23201 -0.23201 0.24460 -0.20840 112 2S -0.59450 0.55709 0.55709 -0.56519 -0.58028 113 3PX -0.03652 0.02053 0.01469 -0.02696 0.03172 114 3PY -0.01849 0.02601 0.02601 -0.01740 -0.06298 115 3PZ 0.00533 0.01469 0.02053 -0.02696 0.03172 116 16 H 1S -0.41618 -0.23201 -0.24460 0.23201 -0.27169 117 2S 0.84564 0.55709 0.56519 -0.55709 -0.08298 118 3PX 0.02873 0.02053 0.02696 -0.01469 -0.00183 119 3PY -0.01563 -0.01469 -0.02696 0.02053 -0.00349 120 3PZ -0.02630 -0.02601 -0.01740 0.02601 -0.01813 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 -0.01541 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.01541 0.04674 125 2PZ 0.00000 0.00000 -0.01541 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.07748 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.07748 -0.41704 129 3PZ 0.00000 0.00000 -0.07748 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.86369 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.86369 -1.00083 133 4PZ 0.00000 0.00000 0.86369 0.00000 0.00000 134 5XX -0.03271 0.00000 0.00000 0.00000 0.00000 135 5YY -0.07742 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.11013 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.57459 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.57459 -0.38299 139 5YZ 0.00000 0.57459 0.00000 0.00000 0.00000 76 77 78 79 80 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.09579 1.09579 1.22834 1.22834 1.22834 1 1 C 1S -0.06791 -0.06791 0.00000 0.00000 0.00000 2 2S -0.91179 -0.91179 0.00000 0.00000 0.00000 3 2PX 0.16704 0.01126 0.05513 0.05513 0.00000 4 2PY 0.01126 0.01126 -0.05513 0.00000 0.05513 5 2PZ 0.01126 0.16704 0.00000 -0.05513 -0.05513 6 3S 2.38089 2.38089 0.00000 0.00000 0.00000 7 3PX -0.37776 -0.06905 -0.18601 -0.18601 0.00000 8 3PY -0.06905 -0.06905 0.18601 0.00000 -0.18601 9 3PZ -0.06905 -0.37776 0.00000 0.18601 0.18601 10 4XX 0.00064 -0.07567 0.31128 0.31128 0.00000 11 4YY -0.07567 -0.07567 -0.31128 0.00000 0.31128 12 4ZZ -0.07567 0.00064 0.00000 -0.31128 -0.31128 13 4XY -0.02769 -0.01576 0.00000 0.01714 0.01714 14 4XZ -0.02769 -0.02769 0.01714 0.00000 -0.01714 15 4YZ -0.01576 -0.02769 -0.01714 -0.01714 0.00000 16 2 H 1S -0.20840 -0.27169 -0.01383 -0.01383 0.00000 17 2S -0.58028 -0.08298 -0.12525 -0.12525 0.00000 18 3PX -0.06298 0.01813 -0.11606 -0.11606 0.00000 19 3PY -0.03172 0.00183 -0.08836 -0.01771 0.07158 20 3PZ -0.03172 -0.00349 -0.01771 -0.08836 -0.07158 21 3 H 1S -0.27169 -0.27169 0.01383 0.00000 -0.01383 22 2S -0.08298 -0.08298 0.12525 0.00000 -0.12525 23 3PX -0.00349 0.00183 0.08836 0.07158 -0.01771 24 3PY 0.01813 0.01813 0.11606 0.00000 -0.11606 25 3PZ 0.00183 -0.00349 0.01771 -0.07158 -0.08836 26 4 H 1S -0.27169 -0.20840 0.00000 0.01383 0.01383 27 2S -0.08298 -0.58028 0.00000 0.12525 0.12525 28 3PX -0.00349 -0.03172 0.07158 0.08836 0.01771 29 3PY 0.00183 -0.03172 -0.07158 0.01771 0.08836 30 3PZ 0.01813 -0.06298 0.00000 0.11606 0.11606 31 5 C 1S 0.06791 -0.06791 0.00000 0.00000 0.00000 32 2S 0.91179 -0.91179 0.00000 0.00000 0.00000 33 2PX 0.16704 -0.01126 -0.05513 0.05513 0.00000 34 2PY 0.01126 -0.01126 0.05513 0.00000 0.05513 35 2PZ -0.01126 0.16704 0.00000 0.05513 0.05513 36 3S -2.38089 2.38089 0.00000 0.00000 0.00000 37 3PX -0.37776 0.06905 0.18601 -0.18601 0.00000 38 3PY -0.06905 0.06905 -0.18601 0.00000 -0.18601 39 3PZ 0.06905 -0.37776 0.00000 -0.18601 -0.18601 40 4XX -0.00064 -0.07567 0.31128 -0.31128 0.00000 41 4YY 0.07567 -0.07567 -0.31128 0.00000 -0.31128 42 4ZZ 0.07567 0.00064 0.00000 0.31128 0.31128 43 4XY 0.02769 -0.01576 0.00000 -0.01714 -0.01714 44 4XZ -0.02769 0.02769 -0.01714 0.00000 -0.01714 45 4YZ -0.01576 0.02769 0.01714 -0.01714 0.00000 46 6 H 1S 0.27169 -0.27169 0.01383 0.00000 0.01383 47 2S 0.08298 -0.08298 0.12525 0.00000 0.12525 48 3PX -0.00349 -0.00183 -0.08836 0.07158 -0.01771 49 3PY 0.01813 -0.01813 -0.11606 0.00000 -0.11606 50 3PZ -0.00183 -0.00349 0.01771 0.07158 0.08836 51 7 H 1S 0.27169 -0.20840 0.00000 -0.01383 -0.01383 52 2S 0.08298 -0.58028 0.00000 -0.12525 -0.12525 53 3PX -0.00349 0.03172 -0.07158 0.08836 0.01771 54 3PY 0.00183 0.03172 0.07158 0.01771 0.08836 55 3PZ -0.01813 -0.06298 0.00000 -0.11606 -0.11606 56 8 H 1S 0.20840 -0.27169 -0.01383 0.01383 0.00000 57 2S 0.58028 -0.08298 -0.12525 0.12525 0.00000 58 3PX -0.06298 -0.01813 0.11606 -0.11606 0.00000 59 3PY -0.03172 -0.00183 0.08836 -0.01771 0.07158 60 3PZ 0.03172 -0.00349 -0.01771 0.08836 0.07158 61 9 C 1S -0.06791 0.06791 0.00000 0.00000 0.00000 62 2S -0.91179 0.91179 0.00000 0.00000 0.00000 63 2PX 0.16704 -0.01126 -0.05513 -0.05513 0.00000 64 2PY -0.01126 0.01126 -0.05513 0.00000 -0.05513 65 2PZ -0.01126 0.16704 0.00000 -0.05513 0.05513 66 3S 2.38089 -2.38089 0.00000 0.00000 0.00000 67 3PX -0.37776 0.06905 0.18601 0.18601 0.00000 68 3PY 0.06905 -0.06905 0.18601 0.00000 0.18601 69 3PZ 0.06905 -0.37776 0.00000 0.18601 -0.18601 70 4XX 0.00064 0.07567 -0.31128 -0.31128 0.00000 71 4YY -0.07567 0.07567 0.31128 0.00000 0.31128 72 4ZZ -0.07567 -0.00064 0.00000 0.31128 -0.31128 73 4XY 0.02769 -0.01576 0.00000 0.01714 -0.01714 74 4XZ 0.02769 -0.02769 0.01714 0.00000 0.01714 75 4YZ -0.01576 0.02769 0.01714 0.01714 0.00000 76 10 H 1S -0.20840 0.27169 0.01383 0.01383 0.00000 77 2S -0.58028 0.08298 0.12525 0.12525 0.00000 78 3PX -0.06298 -0.01813 0.11606 0.11606 0.00000 79 3PY 0.03172 0.00183 -0.08836 -0.01771 -0.07158 80 3PZ 0.03172 -0.00349 -0.01771 -0.08836 0.07158 81 11 H 1S -0.27169 0.27169 -0.01383 0.00000 -0.01383 82 2S -0.08298 0.08298 -0.12525 0.00000 -0.12525 83 3PX -0.00349 -0.00183 -0.08836 -0.07158 -0.01771 84 3PY -0.01813 0.01813 0.11606 0.00000 0.11606 85 3PZ -0.00183 -0.00349 0.01771 -0.07158 0.08836 86 12 H 1S -0.27169 0.20840 0.00000 -0.01383 0.01383 87 2S -0.08298 0.58028 0.00000 -0.12525 0.12525 88 3PX -0.00349 0.03172 -0.07158 -0.08836 0.01771 89 3PY -0.00183 -0.03172 -0.07158 0.01771 -0.08836 90 3PZ -0.01813 -0.06298 0.00000 0.11606 -0.11606 91 13 C 1S 0.06791 0.06791 0.00000 0.00000 0.00000 92 2S 0.91179 0.91179 0.00000 0.00000 0.00000 93 2PX 0.16704 0.01126 0.05513 -0.05513 0.00000 94 2PY -0.01126 -0.01126 0.05513 0.00000 -0.05513 95 2PZ 0.01126 0.16704 0.00000 0.05513 -0.05513 96 3S -2.38089 -2.38089 0.00000 0.00000 0.00000 97 3PX -0.37776 -0.06905 -0.18601 0.18601 0.00000 98 3PY 0.06905 0.06905 -0.18601 0.00000 0.18601 99 3PZ -0.06905 -0.37776 0.00000 -0.18601 0.18601 100 4XX -0.00064 0.07567 -0.31128 0.31128 0.00000 101 4YY 0.07567 0.07567 0.31128 0.00000 -0.31128 102 4ZZ 0.07567 -0.00064 0.00000 -0.31128 0.31128 103 4XY -0.02769 -0.01576 0.00000 -0.01714 0.01714 104 4XZ 0.02769 0.02769 -0.01714 0.00000 0.01714 105 4YZ -0.01576 -0.02769 -0.01714 0.01714 0.00000 106 14 H 1S 0.20840 0.27169 0.01383 -0.01383 0.00000 107 2S 0.58028 0.08298 0.12525 -0.12525 0.00000 108 3PX -0.06298 0.01813 -0.11606 0.11606 0.00000 109 3PY 0.03172 -0.00183 0.08836 -0.01771 -0.07158 110 3PZ -0.03172 -0.00349 -0.01771 0.08836 -0.07158 111 15 H 1S 0.27169 0.27169 -0.01383 0.00000 0.01383 112 2S 0.08298 0.08298 -0.12525 0.00000 0.12525 113 3PX -0.00349 0.00183 0.08836 -0.07158 -0.01771 114 3PY -0.01813 -0.01813 -0.11606 0.00000 0.11606 115 3PZ 0.00183 -0.00349 0.01771 0.07158 -0.08836 116 16 H 1S 0.27169 0.20840 0.00000 0.01383 -0.01383 117 2S 0.08298 0.58028 0.00000 0.12525 -0.12525 118 3PX -0.00349 -0.03172 0.07158 -0.08836 0.01771 119 3PY -0.00183 0.03172 0.07158 0.01771 -0.08836 120 3PZ 0.01813 -0.06298 0.00000 -0.11606 0.11606 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 0.04674 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04674 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.41704 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.41704 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX -1.00083 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 -1.00083 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 -0.38299 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ -0.38299 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.23822 1.30738 1.30738 1.50595 1.50595 1 1 C 1S 0.10789 0.00000 0.00000 0.02370 0.02370 2 2S 1.09698 0.00000 0.00000 0.26482 0.26482 3 2PX -0.10455 -0.00821 0.00017 -0.05113 -0.05113 4 2PY -0.10455 0.00396 -0.00720 -0.05113 -0.00212 5 2PZ -0.10455 0.00425 0.00703 -0.00212 -0.05113 6 3S -3.81007 0.00000 0.00000 -0.94558 -0.94558 7 3PX 0.99062 -0.10731 0.00222 0.45332 0.45332 8 3PY 0.99062 0.05174 -0.09404 0.45332 -0.16520 9 3PZ 0.99062 0.05558 0.09183 -0.16520 0.45332 10 4XX 0.05918 0.32884 -0.00679 -0.18210 -0.18210 11 4YY 0.05918 -0.15854 0.28818 -0.18210 0.39339 12 4ZZ 0.05918 -0.17030 -0.28139 0.39339 -0.18210 13 4XY 0.01315 -0.00515 -0.00850 -0.05719 0.04748 14 4XZ 0.01315 -0.00479 0.00871 0.04748 -0.05719 15 4YZ 0.01315 0.00994 -0.00021 0.04748 0.04748 16 2 H 1S 0.31419 -0.08633 0.00178 0.12879 0.12879 17 2S -0.22697 -0.00612 0.00013 -0.13851 -0.13851 18 3PX -0.02091 -0.14152 0.00292 0.06507 0.06507 19 3PY -0.00920 -0.07504 0.07610 -0.03849 0.08348 20 3PZ -0.00920 -0.07812 -0.07294 0.08348 -0.03849 21 3 H 1S 0.31419 0.04162 -0.07566 0.12879 -0.03384 22 2S -0.22697 0.00295 -0.00536 -0.13851 -0.04005 23 3PX -0.00920 0.10223 -0.03118 -0.03849 -0.04549 24 3PY -0.02091 0.06823 -0.12402 0.06507 -0.12774 25 3PZ -0.00920 -0.02839 -0.10304 0.08348 -0.04549 26 4 H 1S 0.31419 0.04471 0.07387 -0.03384 0.12879 27 2S -0.22697 0.00317 0.00523 -0.04005 -0.13851 28 3PX -0.00920 0.10343 0.02694 -0.04549 -0.03849 29 3PY -0.00920 -0.02411 0.10412 -0.04549 0.08348 30 3PZ -0.02091 0.07329 0.12110 -0.12774 0.06507 31 5 C 1S 0.10789 0.00000 0.00000 0.02370 -0.02370 32 2S 1.09698 0.00000 0.00000 0.26482 -0.26482 33 2PX 0.10455 0.00821 -0.00017 0.05113 -0.05113 34 2PY 0.10455 -0.00396 0.00720 0.05113 -0.00212 35 2PZ -0.10455 0.00425 0.00703 -0.00212 0.05113 36 3S -3.81007 0.00000 0.00000 -0.94558 0.94558 37 3PX -0.99062 0.10731 -0.00222 -0.45332 0.45332 38 3PY -0.99062 -0.05174 0.09404 -0.45332 -0.16520 39 3PZ 0.99062 0.05558 0.09183 -0.16520 -0.45332 40 4XX 0.05918 0.32884 -0.00679 -0.18210 0.18210 41 4YY 0.05918 -0.15854 0.28818 -0.18210 -0.39339 42 4ZZ 0.05918 -0.17030 -0.28139 0.39339 0.18210 43 4XY 0.01315 -0.00515 -0.00850 -0.05719 -0.04748 44 4XZ -0.01315 0.00479 -0.00871 -0.04748 -0.05719 45 4YZ -0.01315 -0.00994 0.00021 -0.04748 0.04748 46 6 H 1S 0.31419 0.04162 -0.07566 0.12879 0.03384 47 2S -0.22697 0.00295 -0.00536 -0.13851 0.04005 48 3PX 0.00920 -0.10223 0.03118 0.03849 -0.04549 49 3PY 0.02091 -0.06823 0.12402 -0.06507 -0.12774 50 3PZ -0.00920 -0.02839 -0.10304 0.08348 0.04549 51 7 H 1S 0.31419 0.04471 0.07387 -0.03384 -0.12879 52 2S -0.22697 0.00317 0.00523 -0.04005 0.13851 53 3PX 0.00920 -0.10343 -0.02694 0.04549 -0.03849 54 3PY 0.00920 0.02411 -0.10412 0.04549 0.08348 55 3PZ -0.02091 0.07329 0.12110 -0.12774 -0.06507 56 8 H 1S 0.31419 -0.08633 0.00178 0.12879 -0.12879 57 2S -0.22697 -0.00612 0.00013 -0.13851 0.13851 58 3PX 0.02091 0.14152 -0.00292 -0.06507 0.06507 59 3PY 0.00920 0.07504 -0.07610 0.03849 0.08348 60 3PZ -0.00920 -0.07812 -0.07294 0.08348 0.03849 61 9 C 1S 0.10789 0.00000 0.00000 -0.02370 -0.02370 62 2S 1.09698 0.00000 0.00000 -0.26482 -0.26482 63 2PX -0.10455 -0.00821 0.00017 0.05113 0.05113 64 2PY 0.10455 -0.00396 0.00720 -0.05113 -0.00212 65 2PZ 0.10455 -0.00425 -0.00703 -0.00212 -0.05113 66 3S -3.81007 0.00000 0.00000 0.94558 0.94558 67 3PX 0.99062 -0.10731 0.00222 -0.45332 -0.45332 68 3PY -0.99062 -0.05174 0.09404 0.45332 -0.16520 69 3PZ -0.99062 -0.05558 -0.09183 -0.16520 0.45332 70 4XX 0.05918 0.32884 -0.00679 0.18210 0.18210 71 4YY 0.05918 -0.15854 0.28818 0.18210 -0.39339 72 4ZZ 0.05918 -0.17030 -0.28139 -0.39339 0.18210 73 4XY -0.01315 0.00515 0.00850 -0.05719 0.04748 74 4XZ -0.01315 0.00479 -0.00871 0.04748 -0.05719 75 4YZ 0.01315 0.00994 -0.00021 -0.04748 -0.04748 76 10 H 1S 0.31419 -0.08633 0.00178 -0.12879 -0.12879 77 2S -0.22697 -0.00612 0.00013 0.13851 0.13851 78 3PX -0.02091 -0.14152 0.00292 -0.06507 -0.06507 79 3PY 0.00920 0.07504 -0.07610 -0.03849 0.08348 80 3PZ 0.00920 0.07812 0.07294 0.08348 -0.03849 81 11 H 1S 0.31419 0.04162 -0.07566 -0.12879 0.03384 82 2S -0.22697 0.00295 -0.00536 0.13851 0.04005 83 3PX -0.00920 0.10223 -0.03118 0.03849 0.04549 84 3PY 0.02091 -0.06823 0.12402 0.06507 -0.12774 85 3PZ 0.00920 0.02839 0.10304 0.08348 -0.04549 86 12 H 1S 0.31419 0.04471 0.07387 0.03384 -0.12879 87 2S -0.22697 0.00317 0.00523 0.04005 0.13851 88 3PX -0.00920 0.10343 0.02694 0.04549 0.03849 89 3PY 0.00920 0.02411 -0.10412 -0.04549 0.08348 90 3PZ 0.02091 -0.07329 -0.12110 -0.12774 0.06507 91 13 C 1S 0.10789 0.00000 0.00000 -0.02370 0.02370 92 2S 1.09698 0.00000 0.00000 -0.26482 0.26482 93 2PX 0.10455 0.00821 -0.00017 -0.05113 0.05113 94 2PY -0.10455 0.00396 -0.00720 0.05113 -0.00212 95 2PZ 0.10455 -0.00425 -0.00703 -0.00212 0.05113 96 3S -3.81007 0.00000 0.00000 0.94558 -0.94558 97 3PX -0.99062 0.10731 -0.00222 0.45332 -0.45332 98 3PY 0.99062 0.05174 -0.09404 -0.45332 -0.16520 99 3PZ -0.99062 -0.05558 -0.09183 -0.16520 -0.45332 100 4XX 0.05918 0.32884 -0.00679 0.18210 -0.18210 101 4YY 0.05918 -0.15854 0.28818 0.18210 0.39339 102 4ZZ 0.05918 -0.17030 -0.28139 -0.39339 -0.18210 103 4XY -0.01315 0.00515 0.00850 -0.05719 -0.04748 104 4XZ 0.01315 -0.00479 0.00871 -0.04748 -0.05719 105 4YZ -0.01315 -0.00994 0.00021 0.04748 -0.04748 106 14 H 1S 0.31419 -0.08633 0.00178 -0.12879 0.12879 107 2S -0.22697 -0.00612 0.00013 0.13851 -0.13851 108 3PX 0.02091 0.14152 -0.00292 0.06507 -0.06507 109 3PY -0.00920 -0.07504 0.07610 0.03849 0.08348 110 3PZ 0.00920 0.07812 0.07294 0.08348 0.03849 111 15 H 1S 0.31419 0.04162 -0.07566 -0.12879 -0.03384 112 2S -0.22697 0.00295 -0.00536 0.13851 -0.04005 113 3PX 0.00920 -0.10223 0.03118 -0.03849 0.04549 114 3PY -0.02091 0.06823 -0.12402 -0.06507 -0.12774 115 3PZ 0.00920 0.02839 0.10304 0.08348 0.04549 116 16 H 1S 0.31419 0.04471 0.07387 0.03384 0.12879 117 2S -0.22697 0.00317 0.00523 0.04005 -0.13851 118 3PX 0.00920 -0.10343 -0.02694 -0.04549 0.03849 119 3PY -0.00920 -0.02411 0.10412 0.04549 0.08348 120 3PZ 0.02091 -0.07329 -0.12110 -0.12774 -0.06507 121 17 P 1S -0.02386 0.00000 0.00000 0.00000 0.00000 122 2S -0.28892 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 -0.02177 125 2PZ 0.00000 0.00000 0.00000 -0.02177 0.00000 126 3S -1.72873 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 0.03918 129 3PZ 0.00000 0.00000 0.00000 0.03918 0.00000 130 4S 10.53960 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 2.25659 133 4PZ 0.00000 0.00000 0.00000 2.25659 0.00000 134 5XX 0.10104 0.38390 -0.00793 0.00000 0.00000 135 5YY 0.10104 -0.18508 0.33643 0.00000 0.00000 136 5ZZ 0.10104 -0.19881 -0.32850 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 -0.04484 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04484 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 (T2)--V (A1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.50595 1.75100 1.85204 1.85204 1.85204 1 1 C 1S 0.02370 0.00812 0.00000 0.00000 0.00000 2 2S 0.26482 0.24927 0.00000 0.00000 0.00000 3 2PX -0.00212 -0.04656 0.01289 0.00000 0.01289 4 2PY -0.05113 -0.04656 0.00000 0.01289 -0.01289 5 2PZ -0.05113 -0.04656 -0.01289 -0.01289 0.00000 6 3S -0.94558 -0.72282 0.00000 0.00000 0.00000 7 3PX -0.16520 0.44499 -0.04706 0.00000 -0.04706 8 3PY 0.45332 0.44499 0.00000 -0.04706 0.04706 9 3PZ 0.45332 0.44499 0.04706 0.04706 0.00000 10 4XX 0.39339 -0.03453 0.00133 0.00000 0.00133 11 4YY -0.18210 -0.03453 0.00000 0.00133 -0.00133 12 4ZZ -0.18210 -0.03453 -0.00133 -0.00133 0.00000 13 4XY 0.04748 -0.24518 -0.03635 -0.03635 0.00000 14 4XZ 0.04748 -0.24518 0.00000 0.03635 -0.03635 15 4YZ -0.05719 -0.24518 0.03635 0.00000 0.03635 16 2 H 1S -0.03384 -0.06301 -0.03205 0.00000 -0.03205 17 2S -0.04005 -0.08530 -0.01623 0.00000 -0.01623 18 3PX -0.12774 -0.05565 0.01928 0.00000 0.01928 19 3PY -0.04549 -0.08036 -0.20835 0.21314 0.18912 20 3PZ -0.04549 -0.08036 0.18912 -0.21314 -0.20835 21 3 H 1S 0.12879 -0.06301 0.00000 -0.03205 0.03205 22 2S -0.13851 -0.08530 0.00000 -0.01623 0.01623 23 3PX 0.08348 -0.08036 0.21314 -0.20835 -0.18912 24 3PY 0.06507 -0.05565 0.00000 0.01928 -0.01928 25 3PZ -0.03849 -0.08036 -0.21314 0.18912 0.20835 26 4 H 1S 0.12879 -0.06301 0.03205 0.03205 0.00000 27 2S -0.13851 -0.08530 0.01623 0.01623 0.00000 28 3PX 0.08348 -0.08036 -0.18912 0.20835 0.21314 29 3PY -0.03849 -0.08036 0.20835 -0.18912 -0.21314 30 3PZ 0.06507 -0.05565 -0.01928 -0.01928 0.00000 31 5 C 1S -0.02370 0.00812 0.00000 0.00000 0.00000 32 2S -0.26482 0.24927 0.00000 0.00000 0.00000 33 2PX -0.00212 0.04656 0.01289 0.00000 -0.01289 34 2PY -0.05113 0.04656 0.00000 0.01289 0.01289 35 2PZ 0.05113 -0.04656 0.01289 0.01289 0.00000 36 3S 0.94558 -0.72282 0.00000 0.00000 0.00000 37 3PX -0.16520 -0.44499 -0.04706 0.00000 0.04706 38 3PY 0.45332 -0.44499 0.00000 -0.04706 -0.04706 39 3PZ -0.45332 0.44499 -0.04706 -0.04706 0.00000 40 4XX -0.39339 -0.03453 -0.00133 0.00000 0.00133 41 4YY 0.18210 -0.03453 0.00000 -0.00133 -0.00133 42 4ZZ 0.18210 -0.03453 0.00133 0.00133 0.00000 43 4XY -0.04748 -0.24518 0.03635 0.03635 0.00000 44 4XZ 0.04748 0.24518 0.00000 0.03635 0.03635 45 4YZ -0.05719 0.24518 0.03635 0.00000 -0.03635 46 6 H 1S -0.12879 -0.06301 0.00000 0.03205 0.03205 47 2S 0.13851 -0.08530 0.00000 0.01623 0.01623 48 3PX 0.08348 0.08036 0.21314 -0.20835 0.18912 49 3PY 0.06507 0.05565 0.00000 0.01928 0.01928 50 3PZ 0.03849 -0.08036 0.21314 -0.18912 0.20835 51 7 H 1S -0.12879 -0.06301 -0.03205 -0.03205 0.00000 52 2S 0.13851 -0.08530 -0.01623 -0.01623 0.00000 53 3PX 0.08348 0.08036 -0.18912 0.20835 -0.21314 54 3PY -0.03849 0.08036 0.20835 -0.18912 0.21314 55 3PZ -0.06507 -0.05565 0.01928 0.01928 0.00000 56 8 H 1S 0.03384 -0.06301 0.03205 0.00000 -0.03205 57 2S 0.04005 -0.08530 0.01623 0.00000 -0.01623 58 3PX -0.12774 0.05565 0.01928 0.00000 -0.01928 59 3PY -0.04549 0.08036 -0.20835 0.21314 -0.18912 60 3PZ 0.04549 -0.08036 -0.18912 0.21314 -0.20835 61 9 C 1S 0.02370 0.00812 0.00000 0.00000 0.00000 62 2S 0.26482 0.24927 0.00000 0.00000 0.00000 63 2PX -0.00212 -0.04656 -0.01289 0.00000 -0.01289 64 2PY 0.05113 0.04656 0.00000 -0.01289 -0.01289 65 2PZ 0.05113 0.04656 -0.01289 0.01289 0.00000 66 3S -0.94558 -0.72282 0.00000 0.00000 0.00000 67 3PX -0.16520 0.44499 0.04706 0.00000 0.04706 68 3PY -0.45332 -0.44499 0.00000 0.04706 0.04706 69 3PZ -0.45332 -0.44499 0.04706 -0.04706 0.00000 70 4XX 0.39339 -0.03453 -0.00133 0.00000 -0.00133 71 4YY -0.18210 -0.03453 0.00000 0.00133 0.00133 72 4ZZ -0.18210 -0.03453 0.00133 -0.00133 0.00000 73 4XY -0.04748 0.24518 -0.03635 0.03635 0.00000 74 4XZ -0.04748 0.24518 0.00000 -0.03635 -0.03635 75 4YZ -0.05719 -0.24518 -0.03635 0.00000 -0.03635 76 10 H 1S -0.03384 -0.06301 0.03205 0.00000 0.03205 77 2S -0.04005 -0.08530 0.01623 0.00000 0.01623 78 3PX -0.12774 -0.05565 -0.01928 0.00000 -0.01928 79 3PY 0.04549 0.08036 -0.20835 -0.21314 0.18912 80 3PZ 0.04549 0.08036 0.18912 0.21314 -0.20835 81 11 H 1S 0.12879 -0.06301 0.00000 -0.03205 -0.03205 82 2S -0.13851 -0.08530 0.00000 -0.01623 -0.01623 83 3PX 0.08348 -0.08036 -0.21314 -0.20835 0.18912 84 3PY -0.06507 0.05565 0.00000 -0.01928 -0.01928 85 3PZ 0.03849 0.08036 -0.21314 -0.18912 0.20835 86 12 H 1S 0.12879 -0.06301 -0.03205 0.03205 0.00000 87 2S -0.13851 -0.08530 -0.01623 0.01623 0.00000 88 3PX 0.08348 -0.08036 0.18912 0.20835 -0.21314 89 3PY 0.03849 0.08036 0.20835 0.18912 -0.21314 90 3PZ -0.06507 0.05565 -0.01928 0.01928 0.00000 91 13 C 1S -0.02370 0.00812 0.00000 0.00000 0.00000 92 2S -0.26482 0.24927 0.00000 0.00000 0.00000 93 2PX -0.00212 0.04656 -0.01289 0.00000 0.01289 94 2PY 0.05113 -0.04656 0.00000 -0.01289 0.01289 95 2PZ -0.05113 0.04656 0.01289 -0.01289 0.00000 96 3S 0.94558 -0.72282 0.00000 0.00000 0.00000 97 3PX -0.16520 -0.44499 0.04706 0.00000 -0.04706 98 3PY -0.45332 0.44499 0.00000 0.04706 -0.04706 99 3PZ 0.45332 -0.44499 -0.04706 0.04706 0.00000 100 4XX -0.39339 -0.03453 0.00133 0.00000 -0.00133 101 4YY 0.18210 -0.03453 0.00000 -0.00133 0.00133 102 4ZZ 0.18210 -0.03453 -0.00133 0.00133 0.00000 103 4XY 0.04748 0.24518 0.03635 -0.03635 0.00000 104 4XZ -0.04748 -0.24518 0.00000 -0.03635 0.03635 105 4YZ -0.05719 0.24518 -0.03635 0.00000 0.03635 106 14 H 1S 0.03384 -0.06301 -0.03205 0.00000 0.03205 107 2S 0.04005 -0.08530 -0.01623 0.00000 0.01623 108 3PX -0.12774 0.05565 -0.01928 0.00000 0.01928 109 3PY 0.04549 -0.08036 -0.20835 -0.21314 -0.18912 110 3PZ -0.04549 0.08036 -0.18912 -0.21314 -0.20835 111 15 H 1S -0.12879 -0.06301 0.00000 0.03205 -0.03205 112 2S 0.13851 -0.08530 0.00000 0.01623 -0.01623 113 3PX 0.08348 0.08036 -0.21314 -0.20835 -0.18912 114 3PY -0.06507 -0.05565 0.00000 -0.01928 0.01928 115 3PZ -0.03849 0.08036 0.21314 0.18912 0.20835 116 16 H 1S -0.12879 -0.06301 0.03205 -0.03205 0.00000 117 2S 0.13851 -0.08530 0.01623 -0.01623 0.00000 118 3PX 0.08348 0.08036 0.18912 0.20835 0.21314 119 3PY 0.03849 -0.08036 0.20835 0.18912 0.21314 120 3PZ 0.06507 0.05565 0.01928 -0.01928 0.00000 121 17 P 1S 0.00000 0.05079 0.00000 0.00000 0.00000 122 2S 0.00000 -0.22546 0.00000 0.00000 0.00000 123 2PX -0.02177 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 1.30754 0.00000 0.00000 0.00000 127 3PX 0.03918 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 2.50948 0.00000 0.00000 0.00000 131 4PX 2.25659 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 0.00000 -0.36700 0.00000 0.00000 0.00000 135 5YY 0.00000 -0.36700 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.36700 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 -0.04484 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (A2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.85302 1.87362 1.87362 1.87947 1.87947 1 1 C 1S 0.00000 0.00000 0.00000 0.00687 0.00687 2 2S 0.00000 0.00000 0.00000 0.04687 0.04687 3 2PX 0.00000 0.01230 -0.03602 -0.03021 -0.03021 4 2PY 0.00000 -0.03735 0.00736 -0.03021 0.06666 5 2PZ 0.00000 0.02505 0.02866 0.06666 -0.03021 6 3S 0.00000 0.00000 0.00000 -0.30279 -0.30279 7 3PX 0.00000 -0.06146 0.18005 0.36351 0.36351 8 3PY 0.00000 0.18666 -0.03680 0.36351 -0.22757 9 3PZ 0.00000 -0.12520 -0.14325 -0.22757 0.36351 10 4XX 0.00000 0.00399 -0.01169 -0.05180 -0.05180 11 4YY 0.00000 -0.01212 0.00239 -0.05180 0.08135 12 4ZZ 0.00000 0.00813 0.00930 0.08135 -0.05180 13 4XY 0.00000 0.16480 0.18856 0.14499 -0.20956 14 4XZ 0.00000 -0.24570 0.04844 -0.20956 0.14499 15 4YZ 0.00000 0.08090 -0.23700 -0.20956 -0.20956 16 2 H 1S 0.00000 -0.08653 0.25350 0.11537 0.11537 17 2S 0.00000 0.02132 -0.06244 -0.05403 -0.05403 18 3PX 0.00000 0.07217 -0.21142 -0.12092 -0.12092 19 3PY 0.20559 -0.11461 -0.01373 -0.10550 0.07290 20 3PZ -0.20559 0.09909 0.05921 0.07290 -0.10550 21 3 H 1S 0.00000 0.26281 -0.05181 0.11537 -0.32368 22 2S 0.00000 -0.06474 0.01276 -0.05403 -0.02254 23 3PX -0.20559 0.00173 -0.11542 -0.10550 -0.07028 24 3PY 0.00000 -0.21917 0.04321 -0.12092 0.15377 25 3PZ 0.20559 0.04541 0.10612 0.07290 -0.07028 26 4 H 1S 0.00000 -0.17627 -0.20169 -0.32368 0.11537 27 2S 0.00000 0.04342 0.04968 -0.02254 -0.05403 28 3PX 0.20559 0.06920 -0.09239 -0.07028 -0.10550 29 3PY -0.20559 -0.10082 0.05621 -0.07028 0.07290 30 3PZ 0.00000 0.14701 0.16821 0.15377 -0.12092 31 5 C 1S 0.00000 0.00000 0.00000 0.00687 -0.00687 32 2S 0.00000 0.00000 0.00000 0.04687 -0.04687 33 2PX 0.00000 -0.01230 0.03602 0.03021 -0.03021 34 2PY 0.00000 0.03735 -0.00736 0.03021 0.06666 35 2PZ 0.00000 0.02505 0.02866 0.06666 0.03021 36 3S 0.00000 0.00000 0.00000 -0.30279 0.30279 37 3PX 0.00000 0.06146 -0.18005 -0.36351 0.36351 38 3PY 0.00000 -0.18666 0.03680 -0.36351 -0.22757 39 3PZ 0.00000 -0.12520 -0.14325 -0.22757 -0.36351 40 4XX 0.00000 0.00399 -0.01169 -0.05180 0.05180 41 4YY 0.00000 -0.01212 0.00239 -0.05180 -0.08135 42 4ZZ 0.00000 0.00813 0.00930 0.08135 0.05180 43 4XY 0.00000 0.16480 0.18856 0.14499 0.20956 44 4XZ 0.00000 0.24570 -0.04844 0.20956 0.14499 45 4YZ 0.00000 -0.08090 0.23700 0.20956 -0.20956 46 6 H 1S 0.00000 0.26281 -0.05181 0.11537 0.32368 47 2S 0.00000 -0.06474 0.01276 -0.05403 0.02254 48 3PX 0.20559 -0.00173 0.11542 0.10550 -0.07028 49 3PY 0.00000 0.21917 -0.04321 0.12092 0.15377 50 3PZ 0.20559 0.04541 0.10612 0.07290 0.07028 51 7 H 1S 0.00000 -0.17627 -0.20169 -0.32368 -0.11537 52 2S 0.00000 0.04342 0.04968 -0.02254 0.05403 53 3PX -0.20559 -0.06920 0.09239 0.07028 -0.10550 54 3PY 0.20559 0.10082 -0.05621 0.07028 0.07290 55 3PZ 0.00000 0.14701 0.16821 0.15377 0.12092 56 8 H 1S 0.00000 -0.08653 0.25350 0.11537 -0.11537 57 2S 0.00000 0.02132 -0.06244 -0.05403 0.05403 58 3PX 0.00000 -0.07217 0.21142 0.12092 -0.12092 59 3PY -0.20559 0.11461 0.01373 0.10550 0.07290 60 3PZ -0.20559 0.09909 0.05921 0.07290 0.10550 61 9 C 1S 0.00000 0.00000 0.00000 -0.00687 -0.00687 62 2S 0.00000 0.00000 0.00000 -0.04687 -0.04687 63 2PX 0.00000 0.01230 -0.03602 0.03021 0.03021 64 2PY 0.00000 0.03735 -0.00736 -0.03021 0.06666 65 2PZ 0.00000 -0.02505 -0.02866 0.06666 -0.03021 66 3S 0.00000 0.00000 0.00000 0.30279 0.30279 67 3PX 0.00000 -0.06146 0.18005 -0.36351 -0.36351 68 3PY 0.00000 -0.18666 0.03680 0.36351 -0.22757 69 3PZ 0.00000 0.12520 0.14325 -0.22757 0.36351 70 4XX 0.00000 0.00399 -0.01169 0.05180 0.05180 71 4YY 0.00000 -0.01212 0.00239 0.05180 -0.08135 72 4ZZ 0.00000 0.00813 0.00930 -0.08135 0.05180 73 4XY 0.00000 -0.16480 -0.18856 0.14499 -0.20956 74 4XZ 0.00000 0.24570 -0.04844 -0.20956 0.14499 75 4YZ 0.00000 0.08090 -0.23700 0.20956 0.20956 76 10 H 1S 0.00000 -0.08653 0.25350 -0.11537 -0.11537 77 2S 0.00000 0.02132 -0.06244 0.05403 0.05403 78 3PX 0.00000 0.07217 -0.21142 0.12092 0.12092 79 3PY -0.20559 0.11461 0.01373 -0.10550 0.07290 80 3PZ 0.20559 -0.09909 -0.05921 0.07290 -0.10550 81 11 H 1S 0.00000 0.26281 -0.05181 -0.11537 0.32368 82 2S 0.00000 -0.06474 0.01276 0.05403 0.02254 83 3PX -0.20559 0.00173 -0.11542 0.10550 0.07028 84 3PY 0.00000 0.21917 -0.04321 -0.12092 0.15377 85 3PZ -0.20559 -0.04541 -0.10612 0.07290 -0.07028 86 12 H 1S 0.00000 -0.17627 -0.20169 0.32368 -0.11537 87 2S 0.00000 0.04342 0.04968 0.02254 0.05403 88 3PX 0.20559 0.06920 -0.09239 0.07028 0.10550 89 3PY 0.20559 0.10082 -0.05621 -0.07028 0.07290 90 3PZ 0.00000 -0.14701 -0.16821 0.15377 -0.12092 91 13 C 1S 0.00000 0.00000 0.00000 -0.00687 0.00687 92 2S 0.00000 0.00000 0.00000 -0.04687 0.04687 93 2PX 0.00000 -0.01230 0.03602 -0.03021 0.03021 94 2PY 0.00000 -0.03735 0.00736 0.03021 0.06666 95 2PZ 0.00000 -0.02505 -0.02866 0.06666 0.03021 96 3S 0.00000 0.00000 0.00000 0.30279 -0.30279 97 3PX 0.00000 0.06146 -0.18005 0.36351 -0.36351 98 3PY 0.00000 0.18666 -0.03680 -0.36351 -0.22757 99 3PZ 0.00000 0.12520 0.14325 -0.22757 -0.36351 100 4XX 0.00000 0.00399 -0.01169 0.05180 -0.05180 101 4YY 0.00000 -0.01212 0.00239 0.05180 0.08135 102 4ZZ 0.00000 0.00813 0.00930 -0.08135 -0.05180 103 4XY 0.00000 -0.16480 -0.18856 0.14499 0.20956 104 4XZ 0.00000 -0.24570 0.04844 0.20956 0.14499 105 4YZ 0.00000 -0.08090 0.23700 -0.20956 0.20956 106 14 H 1S 0.00000 -0.08653 0.25350 -0.11537 0.11537 107 2S 0.00000 0.02132 -0.06244 0.05403 -0.05403 108 3PX 0.00000 -0.07217 0.21142 -0.12092 0.12092 109 3PY 0.20559 -0.11461 -0.01373 0.10550 0.07290 110 3PZ 0.20559 -0.09909 -0.05921 0.07290 0.10550 111 15 H 1S 0.00000 0.26281 -0.05181 -0.11537 -0.32368 112 2S 0.00000 -0.06474 0.01276 0.05403 -0.02254 113 3PX 0.20559 -0.00173 0.11542 -0.10550 0.07028 114 3PY 0.00000 -0.21917 0.04321 0.12092 0.15377 115 3PZ -0.20559 -0.04541 -0.10612 0.07290 0.07028 116 16 H 1S 0.00000 -0.17627 -0.20169 0.32368 0.11537 117 2S 0.00000 0.04342 0.04968 0.02254 -0.05403 118 3PX -0.20559 -0.06920 0.09239 -0.07028 0.10550 119 3PY -0.20559 -0.10082 0.05621 0.07028 0.07290 120 3PZ 0.00000 -0.14701 -0.16821 0.15377 0.12092 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 -0.05394 125 2PZ 0.00000 0.00000 0.00000 -0.05394 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 0.26852 129 3PZ 0.00000 0.00000 0.00000 0.26852 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 0.96527 133 4PZ 0.00000 0.00000 0.00000 0.96527 0.00000 134 5XX 0.00000 0.00843 -0.02471 0.00000 0.00000 135 5YY 0.00000 -0.02562 0.00505 0.00000 0.00000 136 5ZZ 0.00000 0.01718 0.01966 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.14067 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.14067 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.87947 1.93232 1.93232 1.93232 1.96535 1 1 C 1S 0.00687 0.00000 0.00000 0.00000 0.01828 2 2S 0.04687 0.00000 0.00000 0.00000 0.13685 3 2PX 0.06666 -0.09010 -0.09010 0.00000 -0.07164 4 2PY -0.03021 0.09010 0.00000 -0.09010 0.02494 5 2PZ -0.03021 0.00000 0.09010 0.09010 0.02494 6 3S -0.30279 0.00000 0.00000 0.00000 -0.39223 7 3PX -0.22757 0.31302 0.31302 0.00000 0.42295 8 3PY 0.36351 -0.31302 0.00000 0.31302 0.18414 9 3PZ 0.36351 0.00000 -0.31302 -0.31302 0.18414 10 4XX 0.08135 -0.01864 -0.01864 0.00000 0.00043 11 4YY -0.05180 0.01864 0.00000 -0.01864 -0.02950 12 4ZZ -0.05180 0.00000 0.01864 0.01864 -0.02950 13 4XY -0.20956 0.00000 0.25486 0.25486 -0.17247 14 4XZ -0.20956 0.25486 0.00000 -0.25486 -0.17247 15 4YZ 0.14499 -0.25486 -0.25486 0.00000 -0.37094 16 2 H 1S -0.32368 0.28045 0.28045 0.00000 0.08307 17 2S -0.02254 0.00162 0.00162 0.00000 0.03117 18 3PX 0.15377 -0.13872 -0.13872 0.00000 -0.06814 19 3PY -0.07028 0.12749 0.00426 -0.03624 -0.01191 20 3PZ -0.07028 0.00426 0.12749 0.03624 -0.01191 21 3 H 1S 0.11537 -0.28045 0.00000 0.28045 -0.10667 22 2S -0.05403 -0.00162 0.00000 0.00162 -0.00038 23 3PX 0.07290 -0.12749 -0.03624 0.00426 -0.11560 24 3PY -0.12092 0.13872 0.00000 -0.13872 -0.02938 25 3PZ -0.10550 -0.00426 0.03624 0.12749 -0.10187 26 4 H 1S 0.11537 0.00000 -0.28045 -0.28045 -0.10667 27 2S -0.05403 0.00000 -0.00162 -0.00162 -0.00038 28 3PX 0.07290 -0.03624 -0.12749 -0.00426 -0.11560 29 3PY -0.10550 0.03624 -0.00426 -0.12749 -0.10187 30 3PZ -0.12092 0.00000 0.13872 0.13872 -0.02938 31 5 C 1S -0.00687 0.00000 0.00000 0.00000 -0.01828 32 2S -0.04687 0.00000 0.00000 0.00000 -0.13685 33 2PX 0.06666 0.09010 -0.09010 0.00000 -0.07164 34 2PY -0.03021 -0.09010 0.00000 -0.09010 0.02494 35 2PZ 0.03021 0.00000 -0.09010 -0.09010 -0.02494 36 3S 0.30279 0.00000 0.00000 0.00000 0.39223 37 3PX -0.22757 -0.31302 0.31302 0.00000 0.42295 38 3PY 0.36351 0.31302 0.00000 0.31302 0.18414 39 3PZ -0.36351 0.00000 0.31302 0.31302 -0.18414 40 4XX -0.08135 -0.01864 0.01864 0.00000 -0.00043 41 4YY 0.05180 0.01864 0.00000 0.01864 0.02950 42 4ZZ 0.05180 0.00000 -0.01864 -0.01864 0.02950 43 4XY 0.20956 0.00000 -0.25486 -0.25486 0.17247 44 4XZ -0.20956 -0.25486 0.00000 -0.25486 -0.17247 45 4YZ 0.14499 0.25486 -0.25486 0.00000 -0.37094 46 6 H 1S -0.11537 -0.28045 0.00000 -0.28045 0.10667 47 2S 0.05403 -0.00162 0.00000 -0.00162 0.00038 48 3PX 0.07290 0.12749 -0.03624 0.00426 -0.11560 49 3PY -0.12092 -0.13872 0.00000 -0.13872 -0.02938 50 3PZ 0.10550 -0.00426 -0.03624 -0.12749 0.10187 51 7 H 1S -0.11537 0.00000 0.28045 0.28045 0.10667 52 2S 0.05403 0.00000 0.00162 0.00162 0.00038 53 3PX 0.07290 0.03624 -0.12749 -0.00426 -0.11560 54 3PY -0.10550 -0.03624 -0.00426 -0.12749 -0.10187 55 3PZ 0.12092 0.00000 -0.13872 -0.13872 0.02938 56 8 H 1S 0.32368 0.28045 -0.28045 0.00000 -0.08307 57 2S 0.02254 0.00162 -0.00162 0.00000 -0.03117 58 3PX 0.15377 0.13872 -0.13872 0.00000 -0.06814 59 3PY -0.07028 -0.12749 0.00426 -0.03624 -0.01191 60 3PZ 0.07028 0.00426 -0.12749 -0.03624 0.01191 61 9 C 1S 0.00687 0.00000 0.00000 0.00000 0.01828 62 2S 0.04687 0.00000 0.00000 0.00000 0.13685 63 2PX 0.06666 0.09010 0.09010 0.00000 -0.07164 64 2PY 0.03021 0.09010 0.00000 0.09010 -0.02494 65 2PZ 0.03021 0.00000 0.09010 -0.09010 -0.02494 66 3S -0.30279 0.00000 0.00000 0.00000 -0.39223 67 3PX -0.22757 -0.31302 -0.31302 0.00000 0.42295 68 3PY -0.36351 -0.31302 0.00000 -0.31302 -0.18414 69 3PZ -0.36351 0.00000 -0.31302 0.31302 -0.18414 70 4XX 0.08135 0.01864 0.01864 0.00000 0.00043 71 4YY -0.05180 -0.01864 0.00000 -0.01864 -0.02950 72 4ZZ -0.05180 0.00000 -0.01864 0.01864 -0.02950 73 4XY 0.20956 0.00000 0.25486 -0.25486 0.17247 74 4XZ 0.20956 0.25486 0.00000 0.25486 0.17247 75 4YZ 0.14499 0.25486 0.25486 0.00000 -0.37094 76 10 H 1S -0.32368 -0.28045 -0.28045 0.00000 0.08307 77 2S -0.02254 -0.00162 -0.00162 0.00000 0.03117 78 3PX 0.15377 0.13872 0.13872 0.00000 -0.06814 79 3PY 0.07028 0.12749 0.00426 0.03624 0.01191 80 3PZ 0.07028 0.00426 0.12749 -0.03624 0.01191 81 11 H 1S 0.11537 0.28045 0.00000 0.28045 -0.10667 82 2S -0.05403 0.00162 0.00000 0.00162 -0.00038 83 3PX 0.07290 0.12749 0.03624 0.00426 -0.11560 84 3PY 0.12092 0.13872 0.00000 0.13872 0.02938 85 3PZ 0.10550 -0.00426 0.03624 -0.12749 0.10187 86 12 H 1S 0.11537 0.00000 0.28045 -0.28045 -0.10667 87 2S -0.05403 0.00000 0.00162 -0.00162 -0.00038 88 3PX 0.07290 0.03624 0.12749 -0.00426 -0.11560 89 3PY 0.10550 0.03624 -0.00426 0.12749 0.10187 90 3PZ 0.12092 0.00000 0.13872 -0.13872 0.02938 91 13 C 1S -0.00687 0.00000 0.00000 0.00000 -0.01828 92 2S -0.04687 0.00000 0.00000 0.00000 -0.13685 93 2PX 0.06666 -0.09010 0.09010 0.00000 -0.07164 94 2PY 0.03021 -0.09010 0.00000 0.09010 -0.02494 95 2PZ -0.03021 0.00000 -0.09010 0.09010 0.02494 96 3S 0.30279 0.00000 0.00000 0.00000 0.39223 97 3PX -0.22757 0.31302 -0.31302 0.00000 0.42295 98 3PY -0.36351 0.31302 0.00000 -0.31302 -0.18414 99 3PZ 0.36351 0.00000 0.31302 -0.31302 0.18414 100 4XX -0.08135 0.01864 -0.01864 0.00000 -0.00043 101 4YY 0.05180 -0.01864 0.00000 0.01864 0.02950 102 4ZZ 0.05180 0.00000 0.01864 -0.01864 0.02950 103 4XY -0.20956 0.00000 -0.25486 0.25486 -0.17247 104 4XZ 0.20956 -0.25486 0.00000 0.25486 0.17247 105 4YZ 0.14499 -0.25486 0.25486 0.00000 -0.37094 106 14 H 1S 0.32368 -0.28045 0.28045 0.00000 -0.08307 107 2S 0.02254 -0.00162 0.00162 0.00000 -0.03117 108 3PX 0.15377 -0.13872 0.13872 0.00000 -0.06814 109 3PY 0.07028 -0.12749 0.00426 0.03624 0.01191 110 3PZ -0.07028 0.00426 -0.12749 0.03624 -0.01191 111 15 H 1S -0.11537 0.28045 0.00000 -0.28045 0.10667 112 2S 0.05403 0.00162 0.00000 -0.00162 0.00038 113 3PX 0.07290 -0.12749 0.03624 0.00426 -0.11560 114 3PY 0.12092 -0.13872 0.00000 0.13872 0.02938 115 3PZ -0.10550 -0.00426 -0.03624 0.12749 -0.10187 116 16 H 1S -0.11537 0.00000 -0.28045 0.28045 0.10667 117 2S 0.05403 0.00000 -0.00162 0.00162 0.00038 118 3PX 0.07290 -0.03624 0.12749 -0.00426 -0.11560 119 3PY 0.10550 -0.03624 -0.00426 0.12749 0.10187 120 3PZ -0.12092 0.00000 -0.13872 0.13872 -0.02938 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 -0.05394 0.00000 0.00000 0.00000 -0.13716 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 0.26852 0.00000 0.00000 0.00000 0.74246 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 0.96527 0.00000 0.00000 0.00000 0.00833 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 0.00000 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 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.14067 0.00000 0.00000 0.00000 0.50747 101 102 103 104 105 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.96535 1.96535 2.14727 2.14727 2.14727 1 1 C 1S 0.01828 0.01828 0.00000 0.00000 0.00000 2 2S 0.13685 0.13685 0.00000 0.00000 0.00000 3 2PX 0.02494 0.02494 -0.02151 -0.02151 0.00000 4 2PY 0.02494 -0.07164 0.02151 0.00000 -0.02151 5 2PZ -0.07164 0.02494 0.00000 0.02151 0.02151 6 3S -0.39223 -0.39223 0.00000 0.00000 0.00000 7 3PX 0.18414 0.18414 0.25829 0.25829 0.00000 8 3PY 0.18414 0.42295 -0.25829 0.00000 0.25829 9 3PZ 0.42295 0.18414 0.00000 -0.25829 -0.25829 10 4XX -0.02950 -0.02950 -0.16191 -0.16191 0.00000 11 4YY -0.02950 0.00043 0.16191 0.00000 -0.16191 12 4ZZ 0.00043 -0.02950 0.00000 0.16191 0.16191 13 4XY -0.37094 -0.17247 0.00000 -0.11899 -0.11899 14 4XZ -0.17247 -0.37094 -0.11899 0.00000 0.11899 15 4YZ -0.17247 -0.17247 0.11899 0.11899 0.00000 16 2 H 1S -0.10667 -0.10667 -0.02707 -0.02707 0.00000 17 2S -0.00038 -0.00038 0.21927 0.21927 0.00000 18 3PX -0.02938 -0.02938 -0.24406 -0.24406 0.00000 19 3PY -0.10187 -0.11560 -0.07742 -0.20674 -0.13037 20 3PZ -0.11560 -0.10187 -0.20674 -0.07742 0.13037 21 3 H 1S -0.10667 0.08307 0.02707 0.00000 -0.02707 22 2S -0.00038 0.03117 -0.21927 0.00000 0.21927 23 3PX -0.10187 -0.01191 0.07742 -0.13037 -0.20674 24 3PY -0.02938 -0.06814 0.24406 0.00000 -0.24406 25 3PZ -0.11560 -0.01191 0.20674 0.13037 -0.07742 26 4 H 1S 0.08307 -0.10667 0.00000 0.02707 0.02707 27 2S 0.03117 -0.00038 0.00000 -0.21927 -0.21927 28 3PX -0.01191 -0.10187 -0.13037 0.07742 0.20674 29 3PY -0.01191 -0.11560 0.13037 0.20674 0.07742 30 3PZ -0.06814 -0.02938 0.00000 0.24406 0.24406 31 5 C 1S 0.01828 -0.01828 0.00000 0.00000 0.00000 32 2S 0.13685 -0.13685 0.00000 0.00000 0.00000 33 2PX -0.02494 0.02494 0.02151 -0.02151 0.00000 34 2PY -0.02494 -0.07164 -0.02151 0.00000 -0.02151 35 2PZ -0.07164 -0.02494 0.00000 -0.02151 -0.02151 36 3S -0.39223 0.39223 0.00000 0.00000 0.00000 37 3PX -0.18414 0.18414 -0.25829 0.25829 0.00000 38 3PY -0.18414 0.42295 0.25829 0.00000 0.25829 39 3PZ 0.42295 -0.18414 0.00000 0.25829 0.25829 40 4XX -0.02950 0.02950 -0.16191 0.16191 0.00000 41 4YY -0.02950 -0.00043 0.16191 0.00000 0.16191 42 4ZZ 0.00043 0.02950 0.00000 -0.16191 -0.16191 43 4XY -0.37094 0.17247 0.00000 0.11899 0.11899 44 4XZ 0.17247 -0.37094 0.11899 0.00000 0.11899 45 4YZ 0.17247 -0.17247 -0.11899 0.11899 0.00000 46 6 H 1S -0.10667 -0.08307 0.02707 0.00000 0.02707 47 2S -0.00038 -0.03117 -0.21927 0.00000 -0.21927 48 3PX 0.10187 -0.01191 -0.07742 -0.13037 -0.20674 49 3PY 0.02938 -0.06814 -0.24406 0.00000 -0.24406 50 3PZ -0.11560 0.01191 0.20674 -0.13037 0.07742 51 7 H 1S 0.08307 0.10667 0.00000 -0.02707 -0.02707 52 2S 0.03117 0.00038 0.00000 0.21927 0.21927 53 3PX 0.01191 -0.10187 0.13037 0.07742 0.20674 54 3PY 0.01191 -0.11560 -0.13037 0.20674 0.07742 55 3PZ -0.06814 0.02938 0.00000 -0.24406 -0.24406 56 8 H 1S -0.10667 0.10667 -0.02707 0.02707 0.00000 57 2S -0.00038 0.00038 0.21927 -0.21927 0.00000 58 3PX 0.02938 -0.02938 0.24406 -0.24406 0.00000 59 3PY 0.10187 -0.11560 0.07742 -0.20674 -0.13037 60 3PZ -0.11560 0.10187 -0.20674 0.07742 -0.13037 61 9 C 1S -0.01828 -0.01828 0.00000 0.00000 0.00000 62 2S -0.13685 -0.13685 0.00000 0.00000 0.00000 63 2PX -0.02494 -0.02494 0.02151 0.02151 0.00000 64 2PY 0.02494 -0.07164 0.02151 0.00000 0.02151 65 2PZ -0.07164 0.02494 0.00000 0.02151 -0.02151 66 3S 0.39223 0.39223 0.00000 0.00000 0.00000 67 3PX -0.18414 -0.18414 -0.25829 -0.25829 0.00000 68 3PY 0.18414 0.42295 -0.25829 0.00000 -0.25829 69 3PZ 0.42295 0.18414 0.00000 -0.25829 0.25829 70 4XX 0.02950 0.02950 0.16191 0.16191 0.00000 71 4YY 0.02950 -0.00043 -0.16191 0.00000 -0.16191 72 4ZZ -0.00043 0.02950 0.00000 -0.16191 0.16191 73 4XY -0.37094 -0.17247 0.00000 -0.11899 0.11899 74 4XZ -0.17247 -0.37094 -0.11899 0.00000 -0.11899 75 4YZ 0.17247 0.17247 -0.11899 -0.11899 0.00000 76 10 H 1S 0.10667 0.10667 0.02707 0.02707 0.00000 77 2S 0.00038 0.00038 -0.21927 -0.21927 0.00000 78 3PX 0.02938 0.02938 0.24406 0.24406 0.00000 79 3PY -0.10187 -0.11560 -0.07742 -0.20674 0.13037 80 3PZ -0.11560 -0.10187 -0.20674 -0.07742 -0.13037 81 11 H 1S 0.10667 -0.08307 -0.02707 0.00000 -0.02707 82 2S 0.00038 -0.03117 0.21927 0.00000 0.21927 83 3PX 0.10187 0.01191 -0.07742 0.13037 -0.20674 84 3PY -0.02938 -0.06814 0.24406 0.00000 0.24406 85 3PZ -0.11560 -0.01191 0.20674 0.13037 0.07742 86 12 H 1S -0.08307 0.10667 0.00000 -0.02707 0.02707 87 2S -0.03117 0.00038 0.00000 0.21927 -0.21927 88 3PX 0.01191 0.10187 0.13037 -0.07742 0.20674 89 3PY -0.01191 -0.11560 0.13037 0.20674 -0.07742 90 3PZ -0.06814 -0.02938 0.00000 0.24406 -0.24406 91 13 C 1S -0.01828 0.01828 0.00000 0.00000 0.00000 92 2S -0.13685 0.13685 0.00000 0.00000 0.00000 93 2PX 0.02494 -0.02494 -0.02151 0.02151 0.00000 94 2PY -0.02494 -0.07164 -0.02151 0.00000 0.02151 95 2PZ -0.07164 -0.02494 0.00000 -0.02151 0.02151 96 3S 0.39223 -0.39223 0.00000 0.00000 0.00000 97 3PX 0.18414 -0.18414 0.25829 -0.25829 0.00000 98 3PY -0.18414 0.42295 0.25829 0.00000 -0.25829 99 3PZ 0.42295 -0.18414 0.00000 0.25829 -0.25829 100 4XX 0.02950 -0.02950 0.16191 -0.16191 0.00000 101 4YY 0.02950 0.00043 -0.16191 0.00000 0.16191 102 4ZZ -0.00043 -0.02950 0.00000 0.16191 -0.16191 103 4XY -0.37094 0.17247 0.00000 0.11899 -0.11899 104 4XZ 0.17247 -0.37094 0.11899 0.00000 -0.11899 105 4YZ -0.17247 0.17247 0.11899 -0.11899 0.00000 106 14 H 1S 0.10667 -0.10667 0.02707 -0.02707 0.00000 107 2S 0.00038 -0.00038 -0.21927 0.21927 0.00000 108 3PX -0.02938 0.02938 -0.24406 0.24406 0.00000 109 3PY 0.10187 -0.11560 0.07742 -0.20674 0.13037 110 3PZ -0.11560 0.10187 -0.20674 0.07742 0.13037 111 15 H 1S 0.10667 0.08307 -0.02707 0.00000 0.02707 112 2S 0.00038 0.03117 0.21927 0.00000 -0.21927 113 3PX -0.10187 0.01191 0.07742 0.13037 -0.20674 114 3PY 0.02938 -0.06814 -0.24406 0.00000 0.24406 115 3PZ -0.11560 0.01191 0.20674 -0.13037 -0.07742 116 16 H 1S -0.08307 -0.10667 0.00000 0.02707 -0.02707 117 2S -0.03117 -0.00038 0.00000 -0.21927 0.21927 118 3PX -0.01191 0.10187 -0.13037 -0.07742 0.20674 119 3PY 0.01191 -0.11560 -0.13037 0.20674 -0.07742 120 3PZ -0.06814 0.02938 0.00000 -0.24406 0.24406 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 -0.13716 0.00000 0.00000 0.00000 125 2PZ -0.13716 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 0.74246 0.00000 0.00000 0.00000 129 3PZ 0.74246 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 0.00833 0.00000 0.00000 0.00000 133 4PZ 0.00833 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 0.50747 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.50747 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 -- 2.19163 2.19163 2.19163 2.19470 2.19470 1 1 C 1S 0.01173 0.01173 0.01173 0.00000 0.00000 2 2S 0.22429 0.22429 0.22429 0.00000 0.00000 3 2PX -0.04726 -0.04726 0.00586 -0.05528 0.02361 4 2PY -0.04726 0.00586 -0.04726 0.04809 0.03607 5 2PZ 0.00586 -0.04726 -0.04726 0.00720 -0.05968 6 3S -0.55163 -0.55163 -0.55163 0.00000 0.00000 7 3PX 0.13066 0.13066 0.24533 -0.14253 0.06087 8 3PY 0.13066 0.24533 0.13066 0.12398 0.09300 9 3PZ 0.24533 0.13066 0.13066 0.01855 -0.15387 10 4XX 0.01159 0.01159 -0.11181 0.13022 -0.05561 11 4YY 0.01159 -0.11181 0.01159 -0.11327 -0.08497 12 4ZZ -0.11181 0.01159 0.01159 -0.01695 0.14058 13 4XY 0.10516 -0.16450 -0.16450 0.02558 -0.21218 14 4XZ -0.16450 0.10516 -0.16450 0.17096 0.12824 15 4YZ -0.16450 -0.16450 0.10516 -0.19654 0.08393 16 2 H 1S 0.07531 0.07531 -0.06144 0.09046 -0.03863 17 2S -0.13468 -0.13468 0.20196 -0.20591 0.08794 18 3PX 0.13439 0.13439 -0.19747 0.16126 -0.06887 19 3PY 0.20050 -0.06090 -0.17757 0.10553 -0.20747 20 3PZ -0.06090 0.20050 -0.17757 0.22284 0.06724 21 3 H 1S 0.07531 -0.06144 0.07531 -0.07869 -0.05903 22 2S -0.13468 0.20196 -0.13468 0.17911 0.13436 23 3PX 0.20050 -0.17757 -0.06090 -0.05319 -0.22661 24 3PY 0.13439 -0.19747 0.13439 -0.14027 -0.10522 25 3PZ -0.06090 -0.17757 0.20050 -0.23244 0.01235 26 4 H 1S -0.06144 0.07531 0.07531 -0.01177 0.09766 27 2S 0.20196 -0.13468 -0.13468 0.02680 -0.22229 28 3PX -0.17757 0.20050 -0.06090 0.12691 0.19512 29 3PY -0.17757 -0.06090 0.20050 -0.16965 0.15937 30 3PZ -0.19747 0.13439 0.13439 -0.02099 0.17409 31 5 C 1S 0.01173 -0.01173 -0.01173 0.00000 0.00000 32 2S 0.22429 -0.22429 -0.22429 0.00000 0.00000 33 2PX 0.04726 -0.04726 0.00586 0.05528 -0.02361 34 2PY 0.04726 0.00586 -0.04726 -0.04809 -0.03607 35 2PZ 0.00586 0.04726 0.04726 0.00720 -0.05968 36 3S -0.55163 0.55163 0.55163 0.00000 0.00000 37 3PX -0.13066 0.13066 0.24533 0.14253 -0.06087 38 3PY -0.13066 0.24533 0.13066 -0.12398 -0.09300 39 3PZ 0.24533 -0.13066 -0.13066 0.01855 -0.15387 40 4XX 0.01159 -0.01159 0.11181 0.13022 -0.05561 41 4YY 0.01159 0.11181 -0.01159 -0.11327 -0.08497 42 4ZZ -0.11181 -0.01159 -0.01159 -0.01695 0.14058 43 4XY 0.10516 0.16450 0.16450 0.02558 -0.21218 44 4XZ 0.16450 0.10516 -0.16450 -0.17096 -0.12824 45 4YZ 0.16450 -0.16450 0.10516 0.19654 -0.08393 46 6 H 1S 0.07531 0.06144 -0.07531 -0.07869 -0.05903 47 2S -0.13468 -0.20196 0.13468 0.17911 0.13436 48 3PX -0.20050 -0.17757 -0.06090 0.05319 0.22661 49 3PY -0.13439 -0.19747 0.13439 0.14027 0.10522 50 3PZ -0.06090 0.17757 -0.20050 -0.23244 0.01235 51 7 H 1S -0.06144 -0.07531 -0.07531 -0.01177 0.09766 52 2S 0.20196 0.13468 0.13468 0.02680 -0.22229 53 3PX 0.17757 0.20050 -0.06090 -0.12691 -0.19512 54 3PY 0.17757 -0.06090 0.20050 0.16965 -0.15937 55 3PZ -0.19747 -0.13439 -0.13439 -0.02099 0.17409 56 8 H 1S 0.07531 -0.07531 0.06144 0.09046 -0.03863 57 2S -0.13468 0.13468 -0.20196 -0.20591 0.08794 58 3PX -0.13439 0.13439 -0.19747 -0.16126 0.06887 59 3PY -0.20050 -0.06090 -0.17757 -0.10553 0.20747 60 3PZ -0.06090 -0.20050 0.17757 0.22284 0.06724 61 9 C 1S -0.01173 -0.01173 0.01173 0.00000 0.00000 62 2S -0.22429 -0.22429 0.22429 0.00000 0.00000 63 2PX 0.04726 0.04726 0.00586 -0.05528 0.02361 64 2PY -0.04726 0.00586 0.04726 -0.04809 -0.03607 65 2PZ 0.00586 -0.04726 0.04726 -0.00720 0.05968 66 3S 0.55163 0.55163 -0.55163 0.00000 0.00000 67 3PX -0.13066 -0.13066 0.24533 -0.14253 0.06087 68 3PY 0.13066 0.24533 -0.13066 -0.12398 -0.09300 69 3PZ 0.24533 0.13066 -0.13066 -0.01855 0.15387 70 4XX -0.01159 -0.01159 -0.11181 0.13022 -0.05561 71 4YY -0.01159 0.11181 0.01159 -0.11327 -0.08497 72 4ZZ 0.11181 -0.01159 0.01159 -0.01695 0.14058 73 4XY 0.10516 -0.16450 0.16450 -0.02558 0.21218 74 4XZ -0.16450 0.10516 0.16450 -0.17096 -0.12824 75 4YZ 0.16450 0.16450 0.10516 -0.19654 0.08393 76 10 H 1S -0.07531 -0.07531 -0.06144 0.09046 -0.03863 77 2S 0.13468 0.13468 0.20196 -0.20591 0.08794 78 3PX -0.13439 -0.13439 -0.19747 0.16126 -0.06887 79 3PY 0.20050 -0.06090 0.17757 -0.10553 0.20747 80 3PZ -0.06090 0.20050 0.17757 -0.22284 -0.06724 81 11 H 1S -0.07531 0.06144 0.07531 -0.07869 -0.05903 82 2S 0.13468 -0.20196 -0.13468 0.17911 0.13436 83 3PX -0.20050 0.17757 -0.06090 -0.05319 -0.22661 84 3PY 0.13439 -0.19747 -0.13439 0.14027 0.10522 85 3PZ -0.06090 -0.17757 -0.20050 0.23244 -0.01235 86 12 H 1S 0.06144 -0.07531 0.07531 -0.01177 0.09766 87 2S -0.20196 0.13468 -0.13468 0.02680 -0.22229 88 3PX 0.17757 -0.20050 -0.06090 0.12691 0.19512 89 3PY -0.17757 -0.06090 -0.20050 0.16965 -0.15937 90 3PZ -0.19747 0.13439 -0.13439 0.02099 -0.17409 91 13 C 1S -0.01173 0.01173 -0.01173 0.00000 0.00000 92 2S -0.22429 0.22429 -0.22429 0.00000 0.00000 93 2PX -0.04726 0.04726 0.00586 0.05528 -0.02361 94 2PY 0.04726 0.00586 0.04726 0.04809 0.03607 95 2PZ 0.00586 0.04726 -0.04726 -0.00720 0.05968 96 3S 0.55163 -0.55163 0.55163 0.00000 0.00000 97 3PX 0.13066 -0.13066 0.24533 0.14253 -0.06087 98 3PY -0.13066 0.24533 -0.13066 0.12398 0.09300 99 3PZ 0.24533 -0.13066 0.13066 -0.01855 0.15387 100 4XX -0.01159 0.01159 0.11181 0.13022 -0.05561 101 4YY -0.01159 -0.11181 -0.01159 -0.11327 -0.08497 102 4ZZ 0.11181 0.01159 -0.01159 -0.01695 0.14058 103 4XY 0.10516 0.16450 -0.16450 -0.02558 0.21218 104 4XZ 0.16450 0.10516 0.16450 0.17096 0.12824 105 4YZ -0.16450 0.16450 0.10516 0.19654 -0.08393 106 14 H 1S -0.07531 0.07531 0.06144 0.09046 -0.03863 107 2S 0.13468 -0.13468 -0.20196 -0.20591 0.08794 108 3PX 0.13439 -0.13439 -0.19747 -0.16126 0.06887 109 3PY -0.20050 -0.06090 0.17757 0.10553 -0.20747 110 3PZ -0.06090 -0.20050 -0.17757 -0.22284 -0.06724 111 15 H 1S -0.07531 -0.06144 -0.07531 -0.07869 -0.05903 112 2S 0.13468 0.20196 0.13468 0.17911 0.13436 113 3PX 0.20050 0.17757 -0.06090 0.05319 0.22661 114 3PY -0.13439 -0.19747 -0.13439 -0.14027 -0.10522 115 3PZ -0.06090 0.17757 0.20050 0.23244 -0.01235 116 16 H 1S 0.06144 0.07531 -0.07531 -0.01177 0.09766 117 2S -0.20196 -0.13468 0.13468 0.02680 -0.22229 118 3PX -0.17757 -0.20050 -0.06090 -0.12691 -0.19512 119 3PY 0.17757 -0.06090 -0.20050 -0.16965 0.15937 120 3PZ -0.19747 -0.13439 0.13439 0.02099 -0.17409 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 0.00119 0.00000 0.00000 124 2PY 0.00000 0.00119 0.00000 0.00000 0.00000 125 2PZ 0.00119 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 0.03602 0.00000 0.00000 128 3PY 0.00000 0.03602 0.00000 0.00000 0.00000 129 3PZ 0.03602 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 0.84129 0.00000 0.00000 132 4PY 0.00000 0.84129 0.00000 0.00000 0.00000 133 4PZ 0.84129 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.26065 -0.11131 135 5YY 0.00000 0.00000 0.00000 -0.22672 -0.17007 136 5ZZ 0.00000 0.00000 0.00000 -0.03393 0.28138 137 5XY 0.32308 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.32308 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.32308 0.00000 0.00000 111 112 113 114 115 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 2.41846 2.47393 2.47393 2.47393 2.61137 1 1 C 1S -0.00095 0.00152 0.00152 0.00152 0.00000 2 2S -0.11903 -0.10273 -0.10273 -0.10273 0.00000 3 2PX 0.03568 -0.01184 0.02705 -0.01184 0.02983 4 2PY 0.03568 0.02705 -0.01184 -0.01184 -0.00725 5 2PZ 0.03568 -0.01184 -0.01184 0.02705 -0.02257 6 3S 0.26217 0.02449 0.02449 0.02449 0.00000 7 3PX 0.11757 -0.18577 -0.28848 -0.18577 0.08882 8 3PY 0.11757 -0.28848 -0.18577 -0.18577 -0.02160 9 3PZ 0.11757 -0.18577 -0.18577 -0.28848 -0.06722 10 4XX 0.02958 -0.02336 0.08702 -0.02336 0.39487 11 4YY 0.02958 0.08702 -0.02336 -0.02336 -0.09603 12 4ZZ 0.02958 -0.02336 -0.02336 0.08702 -0.29884 13 4XY 0.15894 -0.14955 -0.14955 -0.16086 -0.05164 14 4XZ 0.15894 -0.16086 -0.14955 -0.14955 -0.01659 15 4YZ 0.15894 -0.14955 -0.16086 -0.14955 0.06823 16 2 H 1S -0.01290 -0.02482 -0.02842 -0.02482 0.00114 17 2S -0.08117 0.13728 0.03757 0.13728 0.07203 18 3PX -0.26701 0.22882 0.32911 0.22882 0.17887 19 3PY -0.10928 0.09141 0.14286 0.11789 -0.00138 20 3PZ -0.10928 0.11789 0.14286 0.09141 0.14098 21 3 H 1S -0.01290 -0.02842 -0.02482 -0.02482 -0.00028 22 2S -0.08117 0.03757 0.13728 0.13728 -0.01752 23 3PX -0.10928 0.14286 0.09141 0.11789 -0.26045 24 3PY -0.26701 0.32911 0.22882 0.22882 -0.04350 25 3PZ -0.10928 0.14286 0.11789 0.09141 0.22650 26 4 H 1S -0.01290 -0.02482 -0.02482 -0.02842 -0.00087 27 2S -0.08117 0.13728 0.13728 0.03757 -0.05451 28 3PX -0.10928 0.11789 0.09141 0.14286 -0.22512 29 3PY -0.10928 0.09141 0.11789 0.14286 0.11946 30 3PZ -0.26701 0.22882 0.22882 0.32911 -0.13537 31 5 C 1S -0.00095 -0.00152 -0.00152 0.00152 0.00000 32 2S -0.11903 0.10273 0.10273 -0.10273 0.00000 33 2PX -0.03568 -0.01184 0.02705 0.01184 -0.02983 34 2PY -0.03568 0.02705 -0.01184 0.01184 0.00725 35 2PZ 0.03568 0.01184 0.01184 0.02705 -0.02257 36 3S 0.26217 -0.02449 -0.02449 0.02449 0.00000 37 3PX -0.11757 -0.18577 -0.28848 0.18577 -0.08882 38 3PY -0.11757 -0.28848 -0.18577 0.18577 0.02160 39 3PZ 0.11757 0.18577 0.18577 -0.28848 -0.06722 40 4XX 0.02958 0.02336 -0.08702 -0.02336 0.39487 41 4YY 0.02958 -0.08702 0.02336 -0.02336 -0.09603 42 4ZZ 0.02958 0.02336 0.02336 0.08702 -0.29884 43 4XY 0.15894 0.14955 0.14955 -0.16086 -0.05164 44 4XZ -0.15894 -0.16086 -0.14955 0.14955 0.01659 45 4YZ -0.15894 -0.14955 -0.16086 0.14955 -0.06823 46 6 H 1S -0.01290 0.02842 0.02482 -0.02482 -0.00028 47 2S -0.08117 -0.03757 -0.13728 0.13728 -0.01752 48 3PX 0.10928 0.14286 0.09141 -0.11789 0.26045 49 3PY 0.26701 0.32911 0.22882 -0.22882 0.04350 50 3PZ -0.10928 -0.14286 -0.11789 0.09141 0.22650 51 7 H 1S -0.01290 0.02482 0.02482 -0.02842 -0.00087 52 2S -0.08117 -0.13728 -0.13728 0.03757 -0.05451 53 3PX 0.10928 0.11789 0.09141 -0.14286 0.22512 54 3PY 0.10928 0.09141 0.11789 -0.14286 -0.11946 55 3PZ -0.26701 -0.22882 -0.22882 0.32911 -0.13537 56 8 H 1S -0.01290 0.02482 0.02842 -0.02482 0.00114 57 2S -0.08117 -0.13728 -0.03757 0.13728 0.07203 58 3PX 0.26701 0.22882 0.32911 -0.22882 -0.17887 59 3PY 0.10928 0.09141 0.14286 -0.11789 0.00138 60 3PZ -0.10928 -0.11789 -0.14286 0.09141 0.14098 61 9 C 1S -0.00095 -0.00152 0.00152 -0.00152 0.00000 62 2S -0.11903 0.10273 -0.10273 0.10273 0.00000 63 2PX 0.03568 0.01184 0.02705 0.01184 0.02983 64 2PY -0.03568 0.02705 0.01184 -0.01184 0.00725 65 2PZ -0.03568 -0.01184 0.01184 0.02705 0.02257 66 3S 0.26217 -0.02449 0.02449 -0.02449 0.00000 67 3PX 0.11757 0.18577 -0.28848 0.18577 0.08882 68 3PY -0.11757 -0.28848 0.18577 -0.18577 0.02160 69 3PZ -0.11757 -0.18577 0.18577 -0.28848 0.06722 70 4XX 0.02958 0.02336 0.08702 0.02336 0.39487 71 4YY 0.02958 -0.08702 -0.02336 0.02336 -0.09603 72 4ZZ 0.02958 0.02336 -0.02336 -0.08702 -0.29884 73 4XY -0.15894 -0.14955 0.14955 -0.16086 0.05164 74 4XZ -0.15894 -0.16086 0.14955 -0.14955 0.01659 75 4YZ 0.15894 0.14955 -0.16086 0.14955 0.06823 76 10 H 1S -0.01290 0.02482 -0.02842 0.02482 0.00114 77 2S -0.08117 -0.13728 0.03757 -0.13728 0.07203 78 3PX -0.26701 -0.22882 0.32911 -0.22882 0.17887 79 3PY 0.10928 0.09141 -0.14286 0.11789 0.00138 80 3PZ 0.10928 0.11789 -0.14286 0.09141 -0.14098 81 11 H 1S -0.01290 0.02842 -0.02482 0.02482 -0.00028 82 2S -0.08117 -0.03757 0.13728 -0.13728 -0.01752 83 3PX -0.10928 -0.14286 0.09141 -0.11789 -0.26045 84 3PY 0.26701 0.32911 -0.22882 0.22882 0.04350 85 3PZ 0.10928 0.14286 -0.11789 0.09141 -0.22650 86 12 H 1S -0.01290 0.02482 -0.02482 0.02842 -0.00087 87 2S -0.08117 -0.13728 0.13728 -0.03757 -0.05451 88 3PX -0.10928 -0.11789 0.09141 -0.14286 -0.22512 89 3PY 0.10928 0.09141 -0.11789 0.14286 -0.11946 90 3PZ 0.26701 0.22882 -0.22882 0.32911 0.13537 91 13 C 1S -0.00095 0.00152 -0.00152 -0.00152 0.00000 92 2S -0.11903 -0.10273 0.10273 0.10273 0.00000 93 2PX -0.03568 0.01184 0.02705 -0.01184 -0.02983 94 2PY 0.03568 0.02705 0.01184 0.01184 -0.00725 95 2PZ -0.03568 0.01184 -0.01184 0.02705 0.02257 96 3S 0.26217 0.02449 -0.02449 -0.02449 0.00000 97 3PX -0.11757 0.18577 -0.28848 -0.18577 -0.08882 98 3PY 0.11757 -0.28848 0.18577 0.18577 -0.02160 99 3PZ -0.11757 0.18577 -0.18577 -0.28848 0.06722 100 4XX 0.02958 -0.02336 -0.08702 0.02336 0.39487 101 4YY 0.02958 0.08702 0.02336 0.02336 -0.09603 102 4ZZ 0.02958 -0.02336 0.02336 -0.08702 -0.29884 103 4XY -0.15894 0.14955 -0.14955 -0.16086 0.05164 104 4XZ 0.15894 -0.16086 0.14955 0.14955 -0.01659 105 4YZ -0.15894 0.14955 -0.16086 -0.14955 -0.06823 106 14 H 1S -0.01290 -0.02482 0.02842 0.02482 0.00114 107 2S -0.08117 0.13728 -0.03757 -0.13728 0.07203 108 3PX 0.26701 -0.22882 0.32911 0.22882 -0.17887 109 3PY -0.10928 0.09141 -0.14286 -0.11789 -0.00138 110 3PZ 0.10928 -0.11789 0.14286 0.09141 -0.14098 111 15 H 1S -0.01290 -0.02842 0.02482 0.02482 -0.00028 112 2S -0.08117 0.03757 -0.13728 -0.13728 -0.01752 113 3PX 0.10928 -0.14286 0.09141 0.11789 0.26045 114 3PY -0.26701 0.32911 -0.22882 -0.22882 -0.04350 115 3PZ 0.10928 -0.14286 0.11789 0.09141 -0.22650 116 16 H 1S -0.01290 -0.02482 0.02482 0.02842 -0.00087 117 2S -0.08117 0.13728 -0.13728 -0.03757 -0.05451 118 3PX 0.10928 -0.11789 0.09141 0.14286 0.22512 119 3PY -0.10928 0.09141 -0.11789 -0.14286 0.11946 120 3PZ 0.26701 -0.22882 0.22882 0.32911 0.13537 121 17 P 1S 0.00371 0.00000 0.00000 0.00000 0.00000 122 2S 0.02223 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.00715 0.00000 0.00000 124 2PY 0.00000 -0.00715 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00715 0.00000 126 3S 0.27485 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.05936 0.00000 0.00000 128 3PY 0.00000 -0.05936 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.05936 0.00000 130 4S -0.03698 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.22941 0.00000 0.00000 132 4PY 0.00000 -0.22941 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 -0.22941 0.00000 134 5XX -0.06037 0.00000 0.00000 0.00000 0.06901 135 5YY -0.06037 0.00000 0.00000 0.00000 -0.01678 136 5ZZ -0.06037 0.00000 0.00000 0.00000 -0.05223 137 5XY 0.00000 0.00000 0.00000 0.00228 0.00000 138 5XZ 0.00000 0.00228 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00228 0.00000 0.00000 116 117 118 119 120 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67372 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01076 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05631 3 2PX -0.00885 -0.02392 -0.02392 0.00000 -0.00678 4 2PY 0.03025 0.02392 0.00000 -0.02392 -0.00678 5 2PZ -0.02141 0.00000 0.02392 0.02392 0.00309 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18612 7 3PX -0.02634 0.26255 0.26255 0.00000 0.17446 8 3PY 0.09009 -0.26255 0.00000 0.26255 0.17446 9 3PZ -0.06375 0.00000 -0.26255 -0.26255 -0.26624 10 4XX -0.11710 0.31686 0.31686 0.00000 0.20201 11 4YY 0.40051 -0.31686 0.00000 0.31686 0.20201 12 4ZZ -0.28342 0.00000 -0.31686 -0.31686 -0.35523 13 4XY -0.04897 0.00000 -0.09581 -0.09581 -0.09389 14 4XZ 0.06920 -0.09581 0.00000 0.09581 0.01206 15 4YZ -0.02023 0.09581 0.09581 0.00000 0.01206 16 2 H 1S -0.00034 0.00923 0.00923 0.00000 0.03017 17 2S -0.02136 0.18143 0.18143 0.00000 0.02856 18 3PX -0.05304 0.10419 0.10419 0.00000 0.14359 19 3PY -0.26074 0.20278 -0.08594 -0.28744 -0.18342 20 3PZ 0.21934 -0.08594 0.20278 0.28744 0.27262 21 3 H 1S 0.00116 -0.00923 0.00000 0.00923 0.03017 22 2S 0.07306 -0.18143 0.00000 0.18143 0.02856 23 3PX 0.01243 -0.20278 -0.28744 -0.08594 -0.18342 24 3PY 0.18143 -0.10419 0.00000 0.10419 0.14359 25 3PZ 0.12917 0.08594 0.28744 0.20278 0.27262 26 4 H 1S -0.00082 0.00000 -0.00923 -0.00923 -0.03817 27 2S -0.05170 0.00000 -0.18143 -0.18143 -0.12742 28 3PX 0.13156 -0.28744 -0.20278 0.08594 -0.07824 29 3PY -0.23177 0.28744 0.08594 -0.20278 -0.07824 30 3PZ -0.12838 0.00000 -0.10419 -0.10419 -0.12859 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.01076 32 2S 0.00000 0.00000 0.00000 0.00000 -0.05631 33 2PX 0.00885 0.02392 -0.02392 0.00000 0.00678 34 2PY -0.03025 -0.02392 0.00000 -0.02392 0.00678 35 2PZ -0.02141 0.00000 -0.02392 -0.02392 0.00309 36 3S 0.00000 0.00000 0.00000 0.00000 -0.18612 37 3PX 0.02634 -0.26255 0.26255 0.00000 -0.17446 38 3PY -0.09009 0.26255 0.00000 0.26255 -0.17446 39 3PZ -0.06375 0.00000 0.26255 0.26255 -0.26624 40 4XX -0.11710 0.31686 -0.31686 0.00000 0.20201 41 4YY 0.40051 -0.31686 0.00000 -0.31686 0.20201 42 4ZZ -0.28342 0.00000 0.31686 0.31686 -0.35523 43 4XY -0.04897 0.00000 0.09581 0.09581 -0.09389 44 4XZ -0.06920 0.09581 0.00000 0.09581 -0.01206 45 4YZ 0.02023 -0.09581 0.09581 0.00000 -0.01206 46 6 H 1S 0.00116 -0.00923 0.00000 -0.00923 0.03017 47 2S 0.07306 -0.18143 0.00000 -0.18143 0.02856 48 3PX -0.01243 0.20278 -0.28744 -0.08594 0.18342 49 3PY -0.18143 0.10419 0.00000 0.10419 -0.14359 50 3PZ 0.12917 0.08594 -0.28744 -0.20278 0.27262 51 7 H 1S -0.00082 0.00000 0.00923 0.00923 -0.03817 52 2S -0.05170 0.00000 0.18143 0.18143 -0.12742 53 3PX -0.13156 0.28744 -0.20278 0.08594 0.07824 54 3PY 0.23177 -0.28744 0.08594 -0.20278 0.07824 55 3PZ -0.12838 0.00000 0.10419 0.10419 -0.12859 56 8 H 1S -0.00034 0.00923 -0.00923 0.00000 0.03017 57 2S -0.02136 0.18143 -0.18143 0.00000 0.02856 58 3PX 0.05304 -0.10419 0.10419 0.00000 -0.14359 59 3PY 0.26074 -0.20278 -0.08594 -0.28744 0.18342 60 3PZ 0.21934 -0.08594 -0.20278 -0.28744 0.27262 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01076 62 2S 0.00000 0.00000 0.00000 0.00000 0.05631 63 2PX -0.00885 0.02392 0.02392 0.00000 0.00678 64 2PY -0.03025 0.02392 0.00000 0.02392 -0.00678 65 2PZ 0.02141 0.00000 0.02392 -0.02392 0.00309 66 3S 0.00000 0.00000 0.00000 0.00000 0.18612 67 3PX -0.02634 -0.26255 -0.26255 0.00000 -0.17446 68 3PY -0.09009 -0.26255 0.00000 -0.26255 0.17446 69 3PZ 0.06375 0.00000 -0.26255 0.26255 -0.26624 70 4XX -0.11710 -0.31686 -0.31686 0.00000 -0.20201 71 4YY 0.40051 0.31686 0.00000 0.31686 -0.20201 72 4ZZ -0.28342 0.00000 0.31686 -0.31686 0.35523 73 4XY 0.04897 0.00000 -0.09581 0.09581 -0.09389 74 4XZ -0.06920 -0.09581 0.00000 -0.09581 0.01206 75 4YZ -0.02023 -0.09581 -0.09581 0.00000 -0.01206 76 10 H 1S -0.00034 -0.00923 -0.00923 0.00000 -0.03017 77 2S -0.02136 -0.18143 -0.18143 0.00000 -0.02856 78 3PX -0.05304 -0.10419 -0.10419 0.00000 -0.14359 79 3PY 0.26074 0.20278 -0.08594 0.28744 -0.18342 80 3PZ -0.21934 -0.08594 0.20278 -0.28744 0.27262 81 11 H 1S 0.00116 0.00923 0.00000 0.00923 -0.03017 82 2S 0.07306 0.18143 0.00000 0.18143 -0.02856 83 3PX 0.01243 0.20278 0.28744 -0.08594 0.18342 84 3PY -0.18143 -0.10419 0.00000 -0.10419 0.14359 85 3PZ -0.12917 0.08594 0.28744 -0.20278 0.27262 86 12 H 1S -0.00082 0.00000 0.00923 -0.00923 0.03817 87 2S -0.05170 0.00000 0.18143 -0.18143 0.12742 88 3PX 0.13156 0.28744 0.20278 0.08594 0.07824 89 3PY 0.23177 0.28744 0.08594 0.20278 -0.07824 90 3PZ 0.12838 0.00000 -0.10419 0.10419 -0.12859 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01076 92 2S 0.00000 0.00000 0.00000 0.00000 0.05631 93 2PX 0.00885 -0.02392 0.02392 0.00000 -0.00678 94 2PY 0.03025 -0.02392 0.00000 0.02392 0.00678 95 2PZ 0.02141 0.00000 -0.02392 0.02392 0.00309 96 3S 0.00000 0.00000 0.00000 0.00000 0.18612 97 3PX 0.02634 0.26255 -0.26255 0.00000 0.17446 98 3PY 0.09009 0.26255 0.00000 -0.26255 -0.17446 99 3PZ 0.06375 0.00000 0.26255 -0.26255 -0.26624 100 4XX -0.11710 -0.31686 0.31686 0.00000 -0.20201 101 4YY 0.40051 0.31686 0.00000 -0.31686 -0.20201 102 4ZZ -0.28342 0.00000 -0.31686 0.31686 0.35523 103 4XY 0.04897 0.00000 0.09581 -0.09581 -0.09389 104 4XZ 0.06920 0.09581 0.00000 -0.09581 -0.01206 105 4YZ 0.02023 0.09581 -0.09581 0.00000 0.01206 106 14 H 1S -0.00034 -0.00923 0.00923 0.00000 -0.03017 107 2S -0.02136 -0.18143 0.18143 0.00000 -0.02856 108 3PX 0.05304 0.10419 -0.10419 0.00000 0.14359 109 3PY -0.26074 -0.20278 -0.08594 0.28744 0.18342 110 3PZ -0.21934 -0.08594 -0.20278 0.28744 0.27262 111 15 H 1S 0.00116 0.00923 0.00000 -0.00923 -0.03017 112 2S 0.07306 0.18143 0.00000 -0.18143 -0.02856 113 3PX -0.01243 -0.20278 0.28744 -0.08594 -0.18342 114 3PY 0.18143 0.10419 0.00000 -0.10419 -0.14359 115 3PZ -0.12917 0.08594 -0.28744 0.20278 0.27262 116 16 H 1S -0.00082 0.00000 -0.00923 0.00923 0.03817 117 2S -0.05170 0.00000 -0.18143 0.18143 0.12742 118 3PX -0.13156 -0.28744 0.20278 0.08594 -0.07824 119 3PY -0.23177 -0.28744 0.08594 0.20278 0.07824 120 3PZ 0.12838 0.00000 0.10419 -0.10419 -0.12859 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 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.01675 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09907 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 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.74741 134 5XX -0.02046 0.00000 0.00000 0.00000 0.00000 135 5YY 0.06999 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.04953 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.11294 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -- 2.67372 2.67372 2.95825 3.00669 3.00669 1 1 C 1S 0.01076 0.01076 -0.07194 -0.06500 -0.06500 2 2S -0.05631 -0.05631 0.66635 0.50580 0.50580 3 2PX -0.00678 0.00309 0.09759 0.09737 0.12335 4 2PY 0.00309 -0.00678 0.09759 0.12335 0.09737 5 2PZ -0.00678 -0.00678 0.09759 0.12335 0.12335 6 3S -0.18612 -0.18612 0.12448 0.43663 0.43663 7 3PX 0.17446 -0.26624 0.20323 0.09846 0.19260 8 3PY -0.26624 0.17446 0.20323 0.19260 0.09846 9 3PZ 0.17446 0.17446 0.20323 0.19260 0.19260 10 4XX 0.20201 -0.35523 -0.11681 -0.08760 -0.06163 11 4YY -0.35523 0.20201 -0.11681 -0.06163 -0.08760 12 4ZZ 0.20201 0.20201 -0.11681 -0.06163 -0.06163 13 4XY 0.01206 0.01206 -0.12911 -0.17621 -0.17621 14 4XZ -0.09389 0.01206 -0.12911 -0.17621 -0.15052 15 4YZ 0.01206 -0.09389 -0.12911 -0.15052 -0.17621 16 2 H 1S 0.03017 -0.03817 -0.13151 -0.18334 -0.14514 17 2S 0.02856 -0.12742 -0.22581 -0.26221 -0.24848 18 3PX 0.14359 -0.12859 -0.20656 -0.25592 -0.19982 19 3PY 0.27262 -0.07824 0.20917 0.22143 0.22750 20 3PZ -0.18342 -0.07824 0.20917 0.22143 0.19695 21 3 H 1S -0.03817 0.03017 -0.13151 -0.14514 -0.18334 22 2S -0.12742 0.02856 -0.22581 -0.24848 -0.26221 23 3PX -0.07824 0.27262 0.20917 0.22750 0.22143 24 3PY -0.12859 0.14359 -0.20656 -0.19982 -0.25592 25 3PZ -0.07824 -0.18342 0.20917 0.19695 0.22143 26 4 H 1S 0.03017 0.03017 -0.13151 -0.14514 -0.14514 27 2S 0.02856 0.02856 -0.22581 -0.24848 -0.24848 28 3PX -0.18342 0.27262 0.20917 0.22750 0.19695 29 3PY 0.27262 -0.18342 0.20917 0.19695 0.22750 30 3PZ 0.14359 0.14359 -0.20656 -0.19982 -0.19982 31 5 C 1S -0.01076 -0.01076 -0.07194 0.06500 0.06500 32 2S 0.05631 0.05631 0.66635 -0.50580 -0.50580 33 2PX -0.00678 0.00309 -0.09759 0.09737 0.12335 34 2PY 0.00309 -0.00678 -0.09759 0.12335 0.09737 35 2PZ 0.00678 0.00678 0.09759 -0.12335 -0.12335 36 3S 0.18612 0.18612 0.12448 -0.43663 -0.43663 37 3PX 0.17446 -0.26624 -0.20323 0.09846 0.19260 38 3PY -0.26624 0.17446 -0.20323 0.19260 0.09846 39 3PZ -0.17446 -0.17446 0.20323 -0.19260 -0.19260 40 4XX -0.20201 0.35523 -0.11681 0.08760 0.06163 41 4YY 0.35523 -0.20201 -0.11681 0.06163 0.08760 42 4ZZ -0.20201 -0.20201 -0.11681 0.06163 0.06163 43 4XY -0.01206 -0.01206 -0.12911 0.17621 0.17621 44 4XZ -0.09389 0.01206 0.12911 -0.17621 -0.15052 45 4YZ 0.01206 -0.09389 0.12911 -0.15052 -0.17621 46 6 H 1S 0.03817 -0.03017 -0.13151 0.14514 0.18334 47 2S 0.12742 -0.02856 -0.22581 0.24848 0.26221 48 3PX -0.07824 0.27262 -0.20917 0.22750 0.22143 49 3PY -0.12859 0.14359 0.20656 -0.19982 -0.25592 50 3PZ 0.07824 0.18342 0.20917 -0.19695 -0.22143 51 7 H 1S -0.03017 -0.03017 -0.13151 0.14514 0.14514 52 2S -0.02856 -0.02856 -0.22581 0.24848 0.24848 53 3PX -0.18342 0.27262 -0.20917 0.22750 0.19695 54 3PY 0.27262 -0.18342 -0.20917 0.19695 0.22750 55 3PZ -0.14359 -0.14359 -0.20656 0.19982 0.19982 56 8 H 1S -0.03017 0.03817 -0.13151 0.18334 0.14514 57 2S -0.02856 0.12742 -0.22581 0.26221 0.24848 58 3PX 0.14359 -0.12859 0.20656 -0.25592 -0.19982 59 3PY 0.27262 -0.07824 -0.20917 0.22143 0.22750 60 3PZ 0.18342 0.07824 0.20917 -0.22143 -0.19695 61 9 C 1S -0.01076 0.01076 -0.07194 -0.06500 0.06500 62 2S 0.05631 -0.05631 0.66635 0.50580 -0.50580 63 2PX 0.00678 0.00309 0.09759 0.09737 -0.12335 64 2PY 0.00309 0.00678 -0.09759 -0.12335 0.09737 65 2PZ -0.00678 0.00678 -0.09759 -0.12335 0.12335 66 3S 0.18612 -0.18612 0.12448 0.43663 -0.43663 67 3PX -0.17446 -0.26624 0.20323 0.09846 -0.19260 68 3PY -0.26624 -0.17446 -0.20323 -0.19260 0.09846 69 3PZ 0.17446 -0.17446 -0.20323 -0.19260 0.19260 70 4XX -0.20201 -0.35523 -0.11681 -0.08760 0.06163 71 4YY 0.35523 0.20201 -0.11681 -0.06163 0.08760 72 4ZZ -0.20201 0.20201 -0.11681 -0.06163 0.06163 73 4XY 0.01206 -0.01206 0.12911 0.17621 -0.17621 74 4XZ -0.09389 -0.01206 0.12911 0.17621 -0.15052 75 4YZ -0.01206 -0.09389 -0.12911 -0.15052 0.17621 76 10 H 1S -0.03017 -0.03817 -0.13151 -0.18334 0.14514 77 2S -0.02856 -0.12742 -0.22581 -0.26221 0.24848 78 3PX -0.14359 -0.12859 -0.20656 -0.25592 0.19982 79 3PY 0.27262 0.07824 -0.20917 -0.22143 0.22750 80 3PZ -0.18342 0.07824 -0.20917 -0.22143 0.19695 81 11 H 1S 0.03817 0.03017 -0.13151 -0.14514 0.18334 82 2S 0.12742 0.02856 -0.22581 -0.24848 0.26221 83 3PX 0.07824 0.27262 0.20917 0.22750 -0.22143 84 3PY -0.12859 -0.14359 0.20656 0.19982 -0.25592 85 3PZ -0.07824 0.18342 -0.20917 -0.19695 0.22143 86 12 H 1S -0.03017 0.03017 -0.13151 -0.14514 0.14514 87 2S -0.02856 0.02856 -0.22581 -0.24848 0.24848 88 3PX 0.18342 0.27262 0.20917 0.22750 -0.19695 89 3PY 0.27262 0.18342 -0.20917 -0.19695 0.22750 90 3PZ 0.14359 -0.14359 0.20656 0.19982 -0.19982 91 13 C 1S 0.01076 -0.01076 -0.07194 0.06500 -0.06500 92 2S -0.05631 0.05631 0.66635 -0.50580 0.50580 93 2PX 0.00678 0.00309 -0.09759 0.09737 -0.12335 94 2PY 0.00309 0.00678 0.09759 -0.12335 0.09737 95 2PZ 0.00678 -0.00678 -0.09759 0.12335 -0.12335 96 3S -0.18612 0.18612 0.12448 -0.43663 0.43663 97 3PX -0.17446 -0.26624 -0.20323 0.09846 -0.19260 98 3PY -0.26624 -0.17446 0.20323 -0.19260 0.09846 99 3PZ -0.17446 0.17446 -0.20323 0.19260 -0.19260 100 4XX 0.20201 0.35523 -0.11681 0.08760 -0.06163 101 4YY -0.35523 -0.20201 -0.11681 0.06163 -0.08760 102 4ZZ 0.20201 -0.20201 -0.11681 0.06163 -0.06163 103 4XY -0.01206 0.01206 0.12911 -0.17621 0.17621 104 4XZ -0.09389 -0.01206 -0.12911 0.17621 -0.15052 105 4YZ -0.01206 -0.09389 0.12911 -0.15052 0.17621 106 14 H 1S 0.03017 0.03817 -0.13151 0.18334 -0.14514 107 2S 0.02856 0.12742 -0.22581 0.26221 -0.24848 108 3PX -0.14359 -0.12859 0.20656 -0.25592 0.19982 109 3PY 0.27262 0.07824 0.20917 -0.22143 0.22750 110 3PZ 0.18342 -0.07824 -0.20917 0.22143 -0.19695 111 15 H 1S -0.03817 -0.03017 -0.13151 0.14514 -0.18334 112 2S -0.12742 -0.02856 -0.22581 0.24848 -0.26221 113 3PX 0.07824 0.27262 -0.20917 0.22750 -0.22143 114 3PY -0.12859 -0.14359 -0.20656 0.19982 -0.25592 115 3PZ 0.07824 -0.18342 -0.20917 0.19695 -0.22143 116 16 H 1S 0.03017 -0.03017 -0.13151 0.14514 -0.14514 117 2S 0.02856 -0.02856 -0.22581 0.24848 -0.24848 118 3PX 0.18342 0.27262 -0.20917 0.22750 -0.19695 119 3PY 0.27262 0.18342 0.20917 -0.19695 0.22750 120 3PZ -0.14359 0.14359 0.20656 -0.19982 0.19982 121 17 P 1S 0.00000 0.00000 0.02212 0.00000 0.00000 122 2S 0.00000 0.00000 -0.15095 0.00000 0.00000 123 2PX 0.00000 0.01675 0.00000 -0.02691 0.00000 124 2PY 0.01675 0.00000 0.00000 0.00000 -0.02691 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.71702 0.00000 0.00000 127 3PX 0.00000 -0.09907 0.00000 0.12485 0.00000 128 3PY -0.09907 0.00000 0.00000 0.00000 0.12485 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 1.34201 0.00000 0.00000 131 4PX 0.00000 0.74741 0.00000 0.40650 0.00000 132 4PY 0.74741 0.00000 0.00000 0.00000 0.40650 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 -0.37840 0.00000 0.00000 135 5YY 0.00000 0.00000 -0.37840 0.00000 0.00000 136 5ZZ 0.00000 0.00000 -0.37840 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.11294 0.00000 0.00000 0.00000 0.17210 139 5YZ 0.00000 0.11294 0.00000 0.17210 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 3.00669 3.22435 3.22435 3.22435 3.24305 1 1 C 1S -0.06500 0.00323 0.00323 0.00323 0.00000 2 2S 0.50580 -0.11209 -0.11209 -0.11209 0.00000 3 2PX 0.12335 -0.36427 0.18191 0.18191 -0.36939 4 2PY 0.12335 0.18191 -0.36427 0.18191 0.18917 5 2PZ 0.09737 0.18191 0.18191 -0.36427 0.18022 6 3S 0.43663 0.07716 0.07716 0.07716 0.00000 7 3PX 0.19260 -0.30461 0.08668 0.08668 -0.22364 8 3PY 0.19260 0.08668 -0.30461 0.08668 0.11453 9 3PZ 0.09846 0.08668 0.08668 -0.30461 0.10911 10 4XX -0.06163 0.02400 0.02673 0.02673 -0.00859 11 4YY -0.06163 0.02673 0.02400 0.02673 0.00440 12 4ZZ -0.08760 0.02673 0.02673 0.02400 0.00419 13 4XY -0.15052 -0.22659 -0.22659 0.49011 -0.23670 14 4XZ -0.17621 -0.22659 0.49011 -0.22659 -0.24846 15 4YZ -0.17621 0.49011 -0.22659 -0.22659 0.48516 16 2 H 1S -0.14514 -0.40284 0.19129 0.19129 -0.37423 17 2S -0.24848 -0.26327 0.15233 0.15233 -0.28813 18 3PX -0.19982 -0.30693 0.17851 0.17851 -0.32929 19 3PY 0.19695 0.33174 -0.16409 -0.17643 0.33464 20 3PZ 0.22750 0.33174 -0.17643 -0.16409 0.33453 21 3 H 1S -0.14514 0.19129 -0.40284 0.19129 0.19165 22 2S -0.24848 0.15233 -0.26327 0.15233 0.14756 23 3PX 0.19695 -0.16409 0.33174 -0.17643 -0.17454 24 3PY -0.19982 0.17851 -0.30693 0.17851 0.16864 25 3PZ 0.22750 -0.17643 0.33174 -0.16409 -0.16815 26 4 H 1S -0.18334 0.19129 0.19129 -0.40284 0.18258 27 2S -0.26221 0.15233 0.15233 -0.26327 0.14057 28 3PX 0.22143 -0.16409 -0.17643 0.33174 -0.16648 29 3PY 0.22143 -0.17643 -0.16409 0.33174 -0.15999 30 3PZ -0.25592 0.17851 0.17851 -0.30693 0.16065 31 5 C 1S -0.06500 -0.00323 -0.00323 0.00323 0.00000 32 2S 0.50580 0.11209 0.11209 -0.11209 0.00000 33 2PX -0.12335 -0.36427 0.18191 -0.18191 0.36939 34 2PY -0.12335 0.18191 -0.36427 -0.18191 -0.18917 35 2PZ 0.09737 -0.18191 -0.18191 -0.36427 0.18022 36 3S 0.43663 -0.07716 -0.07716 0.07716 0.00000 37 3PX -0.19260 -0.30461 0.08668 -0.08668 0.22364 38 3PY -0.19260 0.08668 -0.30461 -0.08668 -0.11453 39 3PZ 0.09846 -0.08668 -0.08668 -0.30461 0.10911 40 4XX -0.06163 -0.02400 -0.02673 0.02673 -0.00859 41 4YY -0.06163 -0.02673 -0.02400 0.02673 0.00440 42 4ZZ -0.08760 -0.02673 -0.02673 0.02400 0.00419 43 4XY -0.15052 0.22659 0.22659 0.49011 -0.23670 44 4XZ 0.17621 -0.22659 0.49011 0.22659 0.24846 45 4YZ 0.17621 0.49011 -0.22659 0.22659 -0.48516 46 6 H 1S -0.14514 -0.19129 0.40284 0.19129 0.19165 47 2S -0.24848 -0.15233 0.26327 0.15233 0.14756 48 3PX -0.19695 -0.16409 0.33174 0.17643 0.17454 49 3PY 0.19982 0.17851 -0.30693 -0.17851 -0.16864 50 3PZ 0.22750 0.17643 -0.33174 -0.16409 -0.16815 51 7 H 1S -0.18334 -0.19129 -0.19129 -0.40284 0.18258 52 2S -0.26221 -0.15233 -0.15233 -0.26327 0.14057 53 3PX -0.22143 -0.16409 -0.17643 -0.33174 0.16648 54 3PY -0.22143 -0.17643 -0.16409 -0.33174 0.15999 55 3PZ -0.25592 -0.17851 -0.17851 -0.30693 0.16065 56 8 H 1S -0.14514 0.40284 -0.19129 0.19129 -0.37423 57 2S -0.24848 0.26327 -0.15233 0.15233 -0.28813 58 3PX 0.19982 -0.30693 0.17851 -0.17851 0.32929 59 3PY -0.19695 0.33174 -0.16409 0.17643 -0.33464 60 3PZ 0.22750 -0.33174 0.17643 -0.16409 0.33453 61 9 C 1S 0.06500 0.00323 -0.00323 -0.00323 0.00000 62 2S -0.50580 -0.11209 0.11209 0.11209 0.00000 63 2PX -0.12335 -0.36427 -0.18191 -0.18191 -0.36939 64 2PY 0.12335 -0.18191 -0.36427 0.18191 -0.18917 65 2PZ 0.09737 -0.18191 0.18191 -0.36427 -0.18022 66 3S -0.43663 0.07716 -0.07716 -0.07716 0.00000 67 3PX -0.19260 -0.30461 -0.08668 -0.08668 -0.22364 68 3PY 0.19260 -0.08668 -0.30461 0.08668 -0.11453 69 3PZ 0.09846 -0.08668 0.08668 -0.30461 -0.10911 70 4XX 0.06163 0.02400 -0.02673 -0.02673 -0.00859 71 4YY 0.06163 0.02673 -0.02400 -0.02673 0.00440 72 4ZZ 0.08760 0.02673 -0.02673 -0.02400 0.00419 73 4XY -0.15052 0.22659 -0.22659 0.49011 0.23670 74 4XZ -0.17621 0.22659 0.49011 -0.22659 0.24846 75 4YZ 0.17621 0.49011 0.22659 0.22659 0.48516 76 10 H 1S 0.14514 -0.40284 -0.19129 -0.19129 -0.37423 77 2S 0.24848 -0.26327 -0.15233 -0.15233 -0.28813 78 3PX 0.19982 -0.30693 -0.17851 -0.17851 -0.32929 79 3PY 0.19695 -0.33174 -0.16409 -0.17643 -0.33464 80 3PZ 0.22750 -0.33174 -0.17643 -0.16409 -0.33453 81 11 H 1S 0.14514 0.19129 0.40284 -0.19129 0.19165 82 2S 0.24848 0.15233 0.26327 -0.15233 0.14756 83 3PX -0.19695 -0.16409 -0.33174 0.17643 -0.17454 84 3PY -0.19982 -0.17851 -0.30693 0.17851 -0.16864 85 3PZ 0.22750 0.17643 0.33174 -0.16409 0.16815 86 12 H 1S 0.18334 0.19129 -0.19129 0.40284 0.18258 87 2S 0.26221 0.15233 -0.15233 0.26327 0.14057 88 3PX -0.22143 -0.16409 0.17643 -0.33174 -0.16648 89 3PY 0.22143 0.17643 -0.16409 0.33174 0.15999 90 3PZ -0.25592 -0.17851 0.17851 -0.30693 -0.16065 91 13 C 1S 0.06500 -0.00323 0.00323 -0.00323 0.00000 92 2S -0.50580 0.11209 -0.11209 0.11209 0.00000 93 2PX 0.12335 -0.36427 -0.18191 0.18191 0.36939 94 2PY -0.12335 -0.18191 -0.36427 -0.18191 0.18917 95 2PZ 0.09737 0.18191 -0.18191 -0.36427 -0.18022 96 3S -0.43663 -0.07716 0.07716 -0.07716 0.00000 97 3PX 0.19260 -0.30461 -0.08668 0.08668 0.22364 98 3PY -0.19260 -0.08668 -0.30461 -0.08668 0.11453 99 3PZ 0.09846 0.08668 -0.08668 -0.30461 -0.10911 100 4XX 0.06163 -0.02400 0.02673 -0.02673 -0.00859 101 4YY 0.06163 -0.02673 0.02400 -0.02673 0.00440 102 4ZZ 0.08760 -0.02673 0.02673 -0.02400 0.00419 103 4XY -0.15052 -0.22659 0.22659 0.49011 0.23670 104 4XZ 0.17621 0.22659 0.49011 0.22659 -0.24846 105 4YZ -0.17621 0.49011 0.22659 -0.22659 -0.48516 106 14 H 1S 0.14514 0.40284 0.19129 -0.19129 -0.37423 107 2S 0.24848 0.26327 0.15233 -0.15233 -0.28813 108 3PX -0.19982 -0.30693 -0.17851 0.17851 0.32929 109 3PY -0.19695 -0.33174 -0.16409 0.17643 0.33464 110 3PZ 0.22750 0.33174 0.17643 -0.16409 -0.33453 111 15 H 1S 0.14514 -0.19129 -0.40284 -0.19129 0.19165 112 2S 0.24848 -0.15233 -0.26327 -0.15233 0.14756 113 3PX 0.19695 -0.16409 -0.33174 -0.17643 0.17454 114 3PY 0.19982 -0.17851 -0.30693 -0.17851 0.16864 115 3PZ 0.22750 -0.17643 -0.33174 -0.16409 0.16815 116 16 H 1S 0.18334 -0.19129 0.19129 0.40284 0.18258 117 2S 0.26221 -0.15233 0.15233 0.26327 0.14057 118 3PX 0.22143 -0.16409 0.17643 0.33174 0.16648 119 3PY -0.22143 0.17643 -0.16409 -0.33174 -0.15999 120 3PZ -0.25592 0.17851 -0.17851 -0.30693 -0.16065 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 0.00494 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00494 0.00000 0.00000 125 2PZ -0.02691 0.00000 0.00000 0.00494 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.01259 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.01259 0.00000 0.00000 129 3PZ 0.12485 0.00000 0.00000 -0.01259 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.01831 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 -0.01831 0.00000 0.00000 133 4PZ 0.40650 0.00000 0.00000 -0.01831 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.00264 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00135 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00129 137 5XY 0.17210 0.00000 0.00000 -0.08255 0.00000 138 5XZ 0.00000 0.00000 -0.08255 0.00000 0.00000 139 5YZ 0.00000 -0.08255 0.00000 0.00000 0.00000 131 132 133 134 135 (E)--V (T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24305 3.25123 3.25123 3.25123 3.34988 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04348 3 2PX 0.00517 0.00000 0.30093 0.30093 -0.03751 4 2PY 0.31732 0.30093 0.00000 -0.30093 -0.03751 5 2PZ -0.32249 -0.30093 -0.30093 0.00000 -0.03751 6 3S 0.00000 0.00000 0.00000 0.00000 0.18742 7 3PX 0.00313 0.00000 0.33845 0.33845 -0.12767 8 3PY 0.19212 0.33845 0.00000 -0.33845 -0.12767 9 3PZ -0.19525 -0.33845 -0.33845 0.00000 -0.12767 10 4XX 0.00012 0.00000 0.01057 0.01057 -0.07287 11 4YY 0.00738 0.01057 0.00000 -0.01057 -0.07287 12 4ZZ -0.00750 -0.01057 -0.01057 0.00000 -0.07287 13 4XY 0.42356 0.41113 0.41113 0.00000 0.13842 14 4XZ -0.41677 -0.41113 0.00000 0.41113 0.13842 15 4YZ -0.00679 0.00000 -0.41113 -0.41113 0.13842 16 2 H 1S 0.00524 0.00000 0.35341 0.35341 0.06619 17 2S 0.00403 0.00000 0.32924 0.32924 0.04736 18 3PX 0.00461 0.00000 0.28125 0.28125 0.06713 19 3PY -0.00097 -0.03318 -0.31034 -0.27878 -0.03038 20 3PZ -0.00840 0.03318 -0.27878 -0.31034 -0.03038 21 3 H 1S 0.32148 0.35341 0.00000 -0.35341 0.06619 22 2S 0.24751 0.32924 0.00000 -0.32924 0.04736 23 3PX -0.28551 -0.31034 -0.03318 0.27878 -0.03038 24 3PY 0.28287 0.28125 0.00000 -0.28125 0.06713 25 3PZ -0.28932 -0.27878 0.03318 0.31034 -0.03038 26 4 H 1S -0.32672 -0.35341 -0.35341 0.00000 0.06619 27 2S -0.25155 -0.32924 -0.32924 0.00000 0.04736 28 3PX 0.29029 0.31034 0.27878 -0.03318 -0.03038 29 3PY 0.29391 0.27878 0.31034 0.03318 -0.03038 30 3PZ -0.28748 -0.28125 -0.28125 0.00000 0.06713 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 32 2S 0.00000 0.00000 0.00000 0.00000 -0.04348 33 2PX -0.00517 0.00000 0.30093 -0.30093 0.03751 34 2PY -0.31732 0.30093 0.00000 0.30093 0.03751 35 2PZ -0.32249 0.30093 0.30093 0.00000 -0.03751 36 3S 0.00000 0.00000 0.00000 0.00000 0.18742 37 3PX -0.00313 0.00000 0.33845 -0.33845 0.12767 38 3PY -0.19212 0.33845 0.00000 0.33845 0.12767 39 3PZ -0.19525 0.33845 0.33845 0.00000 -0.12767 40 4XX 0.00012 0.00000 -0.01057 0.01057 -0.07287 41 4YY 0.00738 -0.01057 0.00000 -0.01057 -0.07287 42 4ZZ -0.00750 0.01057 0.01057 0.00000 -0.07287 43 4XY 0.42356 -0.41113 -0.41113 0.00000 0.13842 44 4XZ 0.41677 -0.41113 0.00000 -0.41113 -0.13842 45 4YZ 0.00679 0.00000 -0.41113 0.41113 -0.13842 46 6 H 1S 0.32148 -0.35341 0.00000 -0.35341 0.06619 47 2S 0.24751 -0.32924 0.00000 -0.32924 0.04736 48 3PX 0.28551 -0.31034 -0.03318 -0.27878 0.03038 49 3PY -0.28287 0.28125 0.00000 0.28125 -0.06713 50 3PZ -0.28932 0.27878 -0.03318 0.31034 -0.03038 51 7 H 1S -0.32672 0.35341 0.35341 0.00000 0.06619 52 2S -0.25155 0.32924 0.32924 0.00000 0.04736 53 3PX -0.29029 0.31034 0.27878 0.03318 0.03038 54 3PY -0.29391 0.27878 0.31034 -0.03318 0.03038 55 3PZ -0.28748 0.28125 0.28125 0.00000 0.06713 56 8 H 1S 0.00524 0.00000 -0.35341 0.35341 0.06619 57 2S 0.00403 0.00000 -0.32924 0.32924 0.04736 58 3PX -0.00461 0.00000 0.28125 -0.28125 -0.06713 59 3PY 0.00097 -0.03318 -0.31034 0.27878 0.03038 60 3PZ -0.00840 -0.03318 0.27878 -0.31034 -0.03038 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 62 2S 0.00000 0.00000 0.00000 0.00000 -0.04348 63 2PX 0.00517 0.00000 -0.30093 -0.30093 -0.03751 64 2PY -0.31732 -0.30093 0.00000 -0.30093 0.03751 65 2PZ 0.32249 0.30093 -0.30093 0.00000 0.03751 66 3S 0.00000 0.00000 0.00000 0.00000 0.18742 67 3PX 0.00313 0.00000 -0.33845 -0.33845 -0.12767 68 3PY -0.19212 -0.33845 0.00000 -0.33845 0.12767 69 3PZ 0.19525 0.33845 -0.33845 0.00000 0.12767 70 4XX 0.00012 0.00000 -0.01057 -0.01057 -0.07287 71 4YY 0.00738 0.01057 0.00000 0.01057 -0.07287 72 4ZZ -0.00750 -0.01057 0.01057 0.00000 -0.07287 73 4XY -0.42356 -0.41113 0.41113 0.00000 -0.13842 74 4XZ 0.41677 0.41113 0.00000 0.41113 -0.13842 75 4YZ -0.00679 0.00000 0.41113 0.41113 0.13842 76 10 H 1S 0.00524 0.00000 -0.35341 -0.35341 0.06619 77 2S 0.00403 0.00000 -0.32924 -0.32924 0.04736 78 3PX 0.00461 0.00000 -0.28125 -0.28125 0.06713 79 3PY 0.00097 0.03318 -0.31034 -0.27878 0.03038 80 3PZ 0.00840 -0.03318 -0.27878 -0.31034 0.03038 81 11 H 1S 0.32148 0.35341 0.00000 0.35341 0.06619 82 2S 0.24751 0.32924 0.00000 0.32924 0.04736 83 3PX -0.28551 -0.31034 0.03318 -0.27878 -0.03038 84 3PY -0.28287 -0.28125 0.00000 -0.28125 -0.06713 85 3PZ 0.28932 0.27878 0.03318 0.31034 0.03038 86 12 H 1S -0.32672 -0.35341 0.35341 0.00000 0.06619 87 2S -0.25155 -0.32924 0.32924 0.00000 0.04736 88 3PX 0.29029 0.31034 -0.27878 0.03318 -0.03038 89 3PY -0.29391 -0.27878 0.31034 0.03318 0.03038 90 3PZ 0.28748 0.28125 -0.28125 0.00000 -0.06713 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03106 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04348 93 2PX -0.00517 0.00000 -0.30093 0.30093 0.03751 94 2PY 0.31732 -0.30093 0.00000 0.30093 -0.03751 95 2PZ 0.32249 -0.30093 0.30093 0.00000 0.03751 96 3S 0.00000 0.00000 0.00000 0.00000 0.18742 97 3PX -0.00313 0.00000 -0.33845 0.33845 0.12767 98 3PY 0.19212 -0.33845 0.00000 0.33845 -0.12767 99 3PZ 0.19525 -0.33845 0.33845 0.00000 0.12767 100 4XX 0.00012 0.00000 0.01057 -0.01057 -0.07287 101 4YY 0.00738 -0.01057 0.00000 0.01057 -0.07287 102 4ZZ -0.00750 0.01057 -0.01057 0.00000 -0.07287 103 4XY -0.42356 0.41113 -0.41113 0.00000 -0.13842 104 4XZ -0.41677 0.41113 0.00000 -0.41113 0.13842 105 4YZ 0.00679 0.00000 0.41113 -0.41113 -0.13842 106 14 H 1S 0.00524 0.00000 0.35341 -0.35341 0.06619 107 2S 0.00403 0.00000 0.32924 -0.32924 0.04736 108 3PX -0.00461 0.00000 -0.28125 0.28125 -0.06713 109 3PY -0.00097 0.03318 -0.31034 0.27878 -0.03038 110 3PZ 0.00840 0.03318 0.27878 -0.31034 0.03038 111 15 H 1S 0.32148 -0.35341 0.00000 0.35341 0.06619 112 2S 0.24751 -0.32924 0.00000 0.32924 0.04736 113 3PX 0.28551 -0.31034 0.03318 0.27878 0.03038 114 3PY 0.28287 -0.28125 0.00000 0.28125 0.06713 115 3PZ 0.28932 -0.27878 -0.03318 0.31034 0.03038 116 16 H 1S -0.32672 0.35341 -0.35341 0.00000 0.06619 117 2S -0.25155 0.32924 -0.32924 0.00000 0.04736 118 3PX -0.29029 0.31034 -0.27878 -0.03318 0.03038 119 3PY 0.29391 -0.27878 0.31034 -0.03318 -0.03038 120 3PZ 0.28748 -0.28125 0.28125 0.00000 -0.06713 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.16241 122 2S 0.00000 0.00000 0.00000 0.00000 -0.63316 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 7.05253 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 -1.27038 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 0.00004 0.00000 0.00000 0.00000 -2.98855 135 5YY 0.00227 0.00000 0.00000 0.00000 -2.98855 136 5ZZ -0.00231 0.00000 0.00000 0.00000 -2.98855 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 -- 4.26254 4.27344 4.27344 4.27344 1 1 C 1S 0.25156 -0.24758 -0.24758 -0.24758 2 2S -1.25012 1.33633 1.33633 1.33633 3 2PX 0.04655 -0.03644 -0.03742 -0.03742 4 2PY 0.04655 -0.03742 -0.03742 -0.03644 5 2PZ 0.04655 -0.03742 -0.03644 -0.03742 6 3S -1.65780 1.23108 1.23108 1.23108 7 3PX 0.31598 -0.16362 -0.08455 -0.08455 8 3PY 0.31598 -0.08455 -0.08455 -0.16362 9 3PZ 0.31598 -0.08455 -0.16362 -0.08455 10 4XX 1.00817 -1.03217 -1.01260 -1.01260 11 4YY 1.00817 -1.01260 -1.01260 -1.03217 12 4ZZ 1.00817 -1.01260 -1.03217 -1.01260 13 4XY -0.08807 0.06304 0.08019 0.06304 14 4XZ -0.08807 0.06304 0.06304 0.08019 15 4YZ -0.08807 0.08019 0.06304 0.06304 16 2 H 1S -0.11555 0.12233 0.12970 0.12970 17 2S 0.01808 -0.26030 -0.07681 -0.07681 18 3PX -0.10936 0.12122 0.11510 0.11510 19 3PY 0.11689 -0.07185 -0.11945 -0.09682 20 3PZ 0.11689 -0.07185 -0.09682 -0.11945 21 3 H 1S -0.11555 0.12970 0.12970 0.12233 22 2S 0.01808 -0.07681 -0.07681 -0.26030 23 3PX 0.11689 -0.09682 -0.11945 -0.07185 24 3PY -0.10936 0.11510 0.11510 0.12122 25 3PZ 0.11689 -0.11945 -0.09682 -0.07185 26 4 H 1S -0.11555 0.12970 0.12233 0.12970 27 2S 0.01808 -0.07681 -0.26030 -0.07681 28 3PX 0.11689 -0.09682 -0.07185 -0.11945 29 3PY 0.11689 -0.11945 -0.07185 -0.09682 30 3PZ -0.10936 0.11510 0.12122 0.11510 31 5 C 1S 0.25156 0.24758 -0.24758 0.24758 32 2S -1.25012 -1.33633 1.33633 -1.33633 33 2PX -0.04655 -0.03644 0.03742 -0.03742 34 2PY -0.04655 -0.03742 0.03742 -0.03644 35 2PZ 0.04655 0.03742 -0.03644 0.03742 36 3S -1.65780 -1.23108 1.23108 -1.23108 37 3PX -0.31598 -0.16362 0.08455 -0.08455 38 3PY -0.31598 -0.08455 0.08455 -0.16362 39 3PZ 0.31598 0.08455 -0.16362 0.08455 40 4XX 1.00817 1.03217 -1.01260 1.01260 41 4YY 1.00817 1.01260 -1.01260 1.03217 42 4ZZ 1.00817 1.01260 -1.03217 1.01260 43 4XY -0.08807 -0.06304 0.08019 -0.06304 44 4XZ 0.08807 0.06304 -0.06304 0.08019 45 4YZ 0.08807 0.08019 -0.06304 0.06304 46 6 H 1S -0.11555 -0.12970 0.12970 -0.12233 47 2S 0.01808 0.07681 -0.07681 0.26030 48 3PX -0.11689 -0.09682 0.11945 -0.07185 49 3PY 0.10936 0.11510 -0.11510 0.12122 50 3PZ 0.11689 0.11945 -0.09682 0.07185 51 7 H 1S -0.11555 -0.12970 0.12233 -0.12970 52 2S 0.01808 0.07681 -0.26030 0.07681 53 3PX -0.11689 -0.09682 0.07185 -0.11945 54 3PY -0.11689 -0.11945 0.07185 -0.09682 55 3PZ -0.10936 -0.11510 0.12122 -0.11510 56 8 H 1S -0.11555 -0.12233 0.12970 -0.12970 57 2S 0.01808 0.26030 -0.07681 0.07681 58 3PX 0.10936 0.12122 -0.11510 0.11510 59 3PY -0.11689 -0.07185 0.11945 -0.09682 60 3PZ 0.11689 0.07185 -0.09682 0.11945 61 9 C 1S 0.25156 -0.24758 0.24758 0.24758 62 2S -1.25012 1.33633 -1.33633 -1.33633 63 2PX 0.04655 -0.03644 0.03742 0.03742 64 2PY -0.04655 0.03742 -0.03742 -0.03644 65 2PZ -0.04655 0.03742 -0.03644 -0.03742 66 3S -1.65780 1.23108 -1.23108 -1.23108 67 3PX 0.31598 -0.16362 0.08455 0.08455 68 3PY -0.31598 0.08455 -0.08455 -0.16362 69 3PZ -0.31598 0.08455 -0.16362 -0.08455 70 4XX 1.00817 -1.03217 1.01260 1.01260 71 4YY 1.00817 -1.01260 1.01260 1.03217 72 4ZZ 1.00817 -1.01260 1.03217 1.01260 73 4XY 0.08807 -0.06304 0.08019 0.06304 74 4XZ 0.08807 -0.06304 0.06304 0.08019 75 4YZ -0.08807 0.08019 -0.06304 -0.06304 76 10 H 1S -0.11555 0.12233 -0.12970 -0.12970 77 2S 0.01808 -0.26030 0.07681 0.07681 78 3PX -0.10936 0.12122 -0.11510 -0.11510 79 3PY -0.11689 0.07185 -0.11945 -0.09682 80 3PZ -0.11689 0.07185 -0.09682 -0.11945 81 11 H 1S -0.11555 0.12970 -0.12970 -0.12233 82 2S 0.01808 -0.07681 0.07681 0.26030 83 3PX 0.11689 -0.09682 0.11945 0.07185 84 3PY 0.10936 -0.11510 0.11510 0.12122 85 3PZ -0.11689 0.11945 -0.09682 -0.07185 86 12 H 1S -0.11555 0.12970 -0.12233 -0.12970 87 2S 0.01808 -0.07681 0.26030 0.07681 88 3PX 0.11689 -0.09682 0.07185 0.11945 89 3PY -0.11689 0.11945 -0.07185 -0.09682 90 3PZ 0.10936 -0.11510 0.12122 0.11510 91 13 C 1S 0.25156 0.24758 0.24758 -0.24758 92 2S -1.25012 -1.33633 -1.33633 1.33633 93 2PX -0.04655 -0.03644 -0.03742 0.03742 94 2PY 0.04655 0.03742 0.03742 -0.03644 95 2PZ -0.04655 -0.03742 -0.03644 0.03742 96 3S -1.65780 -1.23108 -1.23108 1.23108 97 3PX -0.31598 -0.16362 -0.08455 0.08455 98 3PY 0.31598 0.08455 0.08455 -0.16362 99 3PZ -0.31598 -0.08455 -0.16362 0.08455 100 4XX 1.00817 1.03217 1.01260 -1.01260 101 4YY 1.00817 1.01260 1.01260 -1.03217 102 4ZZ 1.00817 1.01260 1.03217 -1.01260 103 4XY 0.08807 0.06304 0.08019 -0.06304 104 4XZ -0.08807 -0.06304 -0.06304 0.08019 105 4YZ 0.08807 0.08019 0.06304 -0.06304 106 14 H 1S -0.11555 -0.12233 -0.12970 0.12970 107 2S 0.01808 0.26030 0.07681 -0.07681 108 3PX 0.10936 0.12122 0.11510 -0.11510 109 3PY 0.11689 0.07185 0.11945 -0.09682 110 3PZ -0.11689 -0.07185 -0.09682 0.11945 111 15 H 1S -0.11555 -0.12970 -0.12970 0.12233 112 2S 0.01808 0.07681 0.07681 -0.26030 113 3PX -0.11689 -0.09682 -0.11945 0.07185 114 3PY -0.10936 -0.11510 -0.11510 0.12122 115 3PZ -0.11689 -0.11945 -0.09682 0.07185 116 16 H 1S -0.11555 -0.12970 -0.12233 0.12970 117 2S 0.01808 0.07681 0.26030 -0.07681 118 3PX -0.11689 -0.09682 -0.07185 0.11945 119 3PY 0.11689 0.11945 0.07185 -0.09682 120 3PZ 0.10936 0.11510 0.12122 -0.11510 121 17 P 1S 0.01512 0.00000 0.00000 0.00000 122 2S -0.15081 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.01415 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.01415 125 2PZ 0.00000 0.00000 -0.01415 0.00000 126 3S 0.62371 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.10055 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.10055 129 3PZ 0.00000 0.00000 -0.10055 0.00000 130 4S 3.34297 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.54397 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.54397 133 4PZ 0.00000 0.00000 -0.54397 0.00000 134 5XX -0.41852 0.00000 0.00000 0.00000 135 5YY -0.41852 0.00000 0.00000 0.00000 136 5ZZ -0.41852 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00061 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00061 139 5YZ 0.00000 0.00061 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.05466 0.30134 3 2PX -0.00426 0.00792 0.39845 4 2PY -0.00426 0.00792 -0.01575 0.39845 5 2PZ -0.00426 0.00792 -0.01575 -0.01575 0.39845 6 3S -0.18914 0.29760 -0.01077 -0.01077 -0.01077 7 3PX 0.00697 -0.00828 0.18836 -0.01035 -0.01035 8 3PY 0.00697 -0.00828 -0.01035 0.18836 -0.01035 9 3PZ 0.00697 -0.00828 -0.01035 -0.01035 0.18836 10 4XX -0.01492 -0.00666 -0.00492 0.00104 0.00104 11 4YY -0.01492 -0.00666 0.00104 -0.00492 0.00104 12 4ZZ -0.01492 -0.00666 0.00104 0.00104 -0.00492 13 4XY -0.00042 0.00015 0.00023 0.00023 -0.01793 14 4XZ -0.00042 0.00015 0.00023 -0.01793 0.00023 15 4YZ -0.00042 0.00015 -0.01793 0.00023 0.00023 16 2 H 1S -0.05686 0.10902 -0.15435 0.15164 0.15164 17 2S -0.01380 0.03387 -0.10365 0.11353 0.11353 18 3PX -0.00334 0.00576 0.00376 0.00458 0.00458 19 3PY 0.00343 -0.00613 0.00532 0.00191 -0.00533 20 3PZ 0.00343 -0.00613 0.00532 -0.00533 0.00191 21 3 H 1S -0.05686 0.10902 0.15164 -0.15435 0.15164 22 2S -0.01380 0.03387 0.11353 -0.10365 0.11353 23 3PX 0.00343 -0.00613 0.00191 0.00532 -0.00533 24 3PY -0.00334 0.00576 0.00458 0.00376 0.00458 25 3PZ 0.00343 -0.00613 -0.00533 0.00532 0.00191 26 4 H 1S -0.05686 0.10902 0.15164 0.15164 -0.15435 27 2S -0.01380 0.03387 0.11353 0.11353 -0.10365 28 3PX 0.00343 -0.00613 0.00191 -0.00533 0.00532 29 3PY 0.00343 -0.00613 -0.00533 0.00191 0.00532 30 3PZ -0.00334 0.00576 0.00458 0.00458 0.00376 31 5 C 1S -0.00212 0.00487 -0.00919 -0.00919 0.00107 32 2S 0.00487 -0.00948 0.01743 0.01743 0.00148 33 2PX 0.00919 -0.01743 0.02826 0.03835 0.00799 34 2PY 0.00919 -0.01743 0.03835 0.02826 0.00799 35 2PZ 0.00107 0.00148 -0.00799 -0.00799 -0.00247 36 3S 0.00374 -0.01092 0.04898 0.04898 -0.03184 37 3PX 0.00310 -0.00737 0.01008 0.03862 -0.00203 38 3PY 0.00310 -0.00737 0.03862 0.01008 -0.00203 39 3PZ 0.00255 -0.00115 -0.01403 -0.01403 0.00892 40 4XX -0.00031 0.00052 -0.00143 -0.00167 -0.00010 41 4YY -0.00031 0.00052 -0.00167 -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 0.00383 0.00121 47 2S -0.00116 0.00105 0.00327 0.01074 0.00153 48 3PX 0.00004 -0.00024 0.00049 0.00082 0.00029 49 3PY 0.00003 -0.00011 -0.00004 0.00040 0.00051 50 3PZ -0.00004 0.00019 -0.00028 -0.00033 0.00004 51 7 H 1S -0.00687 0.01143 -0.02302 -0.02302 -0.00746 52 2S -0.00592 0.01101 -0.03104 -0.03104 -0.01123 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 -0.00091 -0.00091 -0.00067 56 8 H 1S 0.00239 -0.00332 0.00383 0.00885 0.00121 57 2S -0.00116 0.00105 0.01074 0.00327 0.00153 58 3PX 0.00003 -0.00011 0.00040 -0.00004 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 -0.00212 0.00487 0.00107 -0.00919 -0.00919 62 2S 0.00487 -0.00948 0.00148 0.01743 0.01743 63 2PX 0.00107 0.00148 -0.00247 -0.00799 -0.00799 64 2PY 0.00919 -0.01743 0.00799 0.02826 0.03835 65 2PZ 0.00919 -0.01743 0.00799 0.03835 0.02826 66 3S 0.00374 -0.01092 -0.03184 0.04898 0.04898 67 3PX 0.00255 -0.00115 0.00892 -0.01403 -0.01403 68 3PY 0.00310 -0.00737 -0.00203 0.01008 0.03862 69 3PZ 0.00310 -0.00737 -0.00203 0.03862 0.01008 70 4XX -0.00005 0.00014 0.00149 0.00101 0.00101 71 4YY -0.00031 0.00052 -0.00010 -0.00143 -0.00167 72 4ZZ -0.00031 0.00052 -0.00010 -0.00167 -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 -0.00687 0.01143 -0.00746 -0.02302 -0.02302 77 2S -0.00592 0.01101 -0.01123 -0.03104 -0.03104 78 3PX -0.00023 0.00039 -0.00067 -0.00091 -0.00091 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 0.00121 0.00383 0.00885 82 2S -0.00116 0.00105 0.00153 0.01074 0.00327 83 3PX -0.00004 0.00019 0.00004 -0.00033 -0.00028 84 3PY 0.00003 -0.00011 0.00051 0.00040 -0.00004 85 3PZ 0.00004 -0.00024 0.00029 0.00082 0.00049 86 12 H 1S 0.00239 -0.00332 0.00121 0.00885 0.00383 87 2S -0.00116 0.00105 0.00153 0.00327 0.01074 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 -0.00004 0.00040 91 13 C 1S -0.00212 0.00487 -0.00919 0.00107 -0.00919 92 2S 0.00487 -0.00948 0.01743 0.00148 0.01743 93 2PX 0.00919 -0.01743 0.02826 0.00799 0.03835 94 2PY 0.00107 0.00148 -0.00799 -0.00247 -0.00799 95 2PZ 0.00919 -0.01743 0.03835 0.00799 0.02826 96 3S 0.00374 -0.01092 0.04898 -0.03184 0.04898 97 3PX 0.00310 -0.00737 0.01008 -0.00203 0.03862 98 3PY 0.00255 -0.00115 -0.01403 0.00892 -0.01403 99 3PZ 0.00310 -0.00737 0.03862 -0.00203 0.01008 100 4XX -0.00031 0.00052 -0.00143 -0.00010 -0.00167 101 4YY -0.00005 0.00014 0.00101 0.00149 0.00101 102 4ZZ -0.00031 0.00052 -0.00167 -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 0.00383 0.00121 0.00885 107 2S -0.00116 0.00105 0.01074 0.00153 0.00327 108 3PX 0.00003 -0.00011 0.00040 0.00051 -0.00004 109 3PY -0.00004 0.00019 -0.00033 0.00004 -0.00028 110 3PZ 0.00004 -0.00024 0.00082 0.00029 0.00049 111 15 H 1S -0.00687 0.01143 -0.02302 -0.00746 -0.02302 112 2S -0.00592 0.01101 -0.03104 -0.01123 -0.03104 113 3PX 0.00016 -0.00026 0.00063 0.00021 0.00048 114 3PY -0.00023 0.00039 -0.00091 -0.00067 -0.00091 115 3PZ 0.00016 -0.00026 0.00048 0.00021 0.00063 116 16 H 1S 0.00239 -0.00332 0.00885 0.00121 0.00383 117 2S -0.00116 0.00105 0.00327 0.00153 0.01074 118 3PX 0.00004 -0.00024 0.00049 0.00029 0.00082 119 3PY -0.00004 0.00019 -0.00028 0.00004 -0.00033 120 3PZ 0.00003 -0.00011 -0.00004 0.00051 0.00040 121 17 P 1S -0.00232 0.00376 -0.01137 -0.01137 -0.01137 122 2S 0.01049 -0.01722 0.05049 0.05049 0.05049 123 2PX 0.01474 -0.02768 0.04052 0.05164 0.05164 124 2PY 0.01474 -0.02768 0.05164 0.04052 0.05164 125 2PZ 0.01474 -0.02768 0.05164 0.05164 0.04052 126 3S -0.01624 0.02101 -0.11120 -0.11120 -0.11120 127 3PX -0.03306 0.06571 -0.11020 -0.13037 -0.13037 128 3PY -0.03306 0.06571 -0.13037 -0.11020 -0.13037 129 3PZ -0.03306 0.06571 -0.13037 -0.13037 -0.11020 130 4S 0.03152 -0.03148 -0.03793 -0.03793 -0.03793 131 4PX 0.00689 -0.00709 0.02338 -0.04047 -0.04047 132 4PY 0.00689 -0.00709 -0.04047 0.02338 -0.04047 133 4PZ 0.00689 -0.00709 -0.04047 -0.04047 0.02338 134 5XX -0.00077 0.00111 0.02046 -0.00833 -0.00833 135 5YY -0.00077 0.00111 -0.00833 0.02046 -0.00833 136 5ZZ -0.00077 0.00111 -0.00833 -0.00833 0.02046 137 5XY -0.00895 0.01708 -0.00991 -0.00991 -0.03530 138 5XZ -0.00895 0.01708 -0.00991 -0.03530 -0.00991 139 5YZ -0.00895 0.01708 -0.03530 -0.00991 -0.00991 6 7 8 9 10 6 3S 0.32711 7 3PX -0.02308 0.09280 8 3PY -0.02308 -0.00473 0.09280 9 3PZ -0.02308 -0.00473 -0.00473 0.09280 10 4XX -0.00575 -0.00199 0.00081 0.00081 0.00038 11 4YY -0.00575 0.00081 -0.00199 0.00081 0.00024 12 4ZZ -0.00575 0.00081 0.00081 -0.00199 0.00024 13 4XY 0.00088 0.00030 0.00030 -0.00840 -0.00002 14 4XZ 0.00088 0.00030 -0.00840 0.00030 -0.00002 15 4YZ 0.00088 -0.00840 0.00030 0.00030 0.00018 16 2 H 1S 0.10281 -0.07935 0.06730 0.06730 0.00040 17 2S 0.02824 -0.05139 0.05178 0.05178 0.00089 18 3PX 0.00534 0.00142 0.00186 0.00186 -0.00014 19 3PY -0.00630 0.00276 0.00115 -0.00231 0.00004 20 3PZ -0.00630 0.00276 -0.00231 0.00115 0.00004 21 3 H 1S 0.10281 0.06730 -0.07935 0.06730 -0.00383 22 2S 0.02824 0.05178 -0.05139 0.05178 -0.00187 23 3PX -0.00630 0.00115 0.00276 -0.00231 0.00010 24 3PY 0.00534 0.00186 0.00142 0.00186 -0.00014 25 3PZ -0.00630 -0.00231 0.00276 0.00115 0.00020 26 4 H 1S 0.10281 0.06730 0.06730 -0.07935 -0.00383 27 2S 0.02824 0.05178 0.05178 -0.05139 -0.00187 28 3PX -0.00630 0.00115 -0.00231 0.00276 0.00010 29 3PY -0.00630 -0.00231 0.00115 0.00276 0.00020 30 3PZ 0.00534 0.00186 0.00186 0.00142 -0.00014 31 5 C 1S 0.00374 -0.00310 -0.00310 0.00255 -0.00031 32 2S -0.01092 0.00737 0.00737 -0.00115 0.00052 33 2PX -0.04898 0.01008 0.03862 0.01403 0.00143 34 2PY -0.04898 0.03862 0.01008 0.01403 0.00167 35 2PZ -0.03184 0.00203 0.00203 0.00892 -0.00010 36 3S -0.01947 0.02191 0.02191 -0.01246 0.00033 37 3PX -0.02191 0.00184 0.02685 0.00461 0.00076 38 3PY -0.02191 0.02685 0.00184 0.00461 0.00045 39 3PZ -0.01246 -0.00461 -0.00461 0.00850 0.00005 40 4XX 0.00033 -0.00076 -0.00045 0.00005 -0.00002 41 4YY 0.00033 -0.00045 -0.00076 0.00005 0.00004 42 4ZZ 0.00067 0.00037 0.00037 0.00048 -0.00003 43 4XY 0.00251 -0.00139 -0.00139 -0.00089 0.00002 44 4XZ 0.00265 -0.00195 -0.00100 -0.00061 -0.00006 45 4YZ 0.00265 -0.00100 -0.00195 -0.00061 -0.00009 46 6 H 1S -0.01646 0.01465 -0.00495 0.00350 0.00015 47 2S -0.00900 0.00887 0.00067 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 0.00011 -0.00002 51 7 H 1S 0.04773 -0.01994 -0.01994 -0.01549 -0.00091 52 2S 0.04007 -0.02185 -0.02185 -0.01338 -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 -0.01646 -0.00495 0.01465 0.00350 0.00008 57 2S -0.00900 0.00067 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 0.00011 0.00000 61 9 C 1S 0.00374 0.00255 -0.00310 -0.00310 -0.00005 62 2S -0.01092 -0.00115 0.00737 0.00737 0.00014 63 2PX -0.03184 0.00892 0.00203 0.00203 0.00149 64 2PY -0.04898 0.01403 0.01008 0.03862 -0.00101 65 2PZ -0.04898 0.01403 0.03862 0.01008 -0.00101 66 3S -0.01947 -0.01246 0.02191 0.02191 0.00067 67 3PX -0.01246 0.00850 -0.00461 -0.00461 0.00048 68 3PY -0.02191 0.00461 0.00184 0.02685 -0.00037 69 3PZ -0.02191 0.00461 0.02685 0.00184 -0.00037 70 4XX 0.00067 0.00048 0.00037 0.00037 -0.00001 71 4YY 0.00033 0.00005 -0.00076 -0.00045 -0.00003 72 4ZZ 0.00033 0.00005 -0.00045 -0.00076 -0.00003 73 4XY 0.00265 -0.00061 -0.00195 -0.00100 0.00002 74 4XZ 0.00265 -0.00061 -0.00100 -0.00195 0.00002 75 4YZ 0.00251 -0.00089 -0.00139 -0.00139 -0.00009 76 10 H 1S 0.04773 -0.01549 -0.01994 -0.01994 0.00017 77 2S 0.04007 -0.01338 -0.02185 -0.02185 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 -0.01646 0.00350 -0.00495 0.01465 0.00065 82 2S -0.00900 0.00284 0.00067 0.00887 0.00056 83 3PX 0.00005 0.00011 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 -0.01646 0.00350 0.01465 -0.00495 0.00065 87 2S -0.00900 0.00284 0.00887 0.00067 0.00056 88 3PX 0.00005 0.00011 -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 0.00374 -0.00310 0.00255 -0.00310 -0.00031 92 2S -0.01092 0.00737 -0.00115 0.00737 0.00052 93 2PX -0.04898 0.01008 0.01403 0.03862 0.00143 94 2PY -0.03184 0.00203 0.00892 0.00203 -0.00010 95 2PZ -0.04898 0.03862 0.01403 0.01008 0.00167 96 3S -0.01947 0.02191 -0.01246 0.02191 0.00033 97 3PX -0.02191 0.00184 0.00461 0.02685 0.00076 98 3PY -0.01246 -0.00461 0.00850 -0.00461 0.00005 99 3PZ -0.02191 0.02685 0.00461 0.00184 0.00045 100 4XX 0.00033 -0.00076 0.00005 -0.00045 -0.00002 101 4YY 0.00067 0.00037 0.00048 0.00037 -0.00003 102 4ZZ 0.00033 -0.00045 0.00005 -0.00076 0.00004 103 4XY 0.00265 -0.00195 -0.00061 -0.00100 -0.00006 104 4XZ 0.00251 -0.00139 -0.00089 -0.00139 0.00002 105 4YZ 0.00265 -0.00100 -0.00061 -0.00195 -0.00009 106 14 H 1S -0.01646 -0.00495 0.00350 0.01465 0.00008 107 2S -0.00900 0.00067 0.00284 0.00887 -0.00012 108 3PX -0.00034 0.00034 0.00034 0.00011 0.00002 109 3PY 0.00005 0.00020 0.00011 -0.00041 0.00000 110 3PZ -0.00130 0.00051 0.00041 0.00056 0.00003 111 15 H 1S 0.04773 -0.01994 -0.01549 -0.01994 -0.00091 112 2S 0.04007 -0.02185 -0.01338 -0.02185 -0.00072 113 3PX 0.00043 -0.00009 -0.00016 0.00026 0.00000 114 3PY 0.00069 -0.00056 -0.00044 -0.00056 -0.00003 115 3PZ 0.00043 0.00026 -0.00016 -0.00009 0.00000 116 16 H 1S -0.01646 0.01465 0.00350 -0.00495 0.00015 117 2S -0.00900 0.00887 0.00284 0.00067 -0.00013 118 3PX -0.00130 0.00056 0.00041 0.00051 0.00005 119 3PY 0.00005 -0.00041 0.00011 0.00020 -0.00002 120 3PZ -0.00034 0.00011 0.00034 0.00034 0.00004 121 17 P 1S 0.00355 -0.00292 -0.00292 -0.00292 0.00014 122 2S -0.01006 0.01382 0.01382 0.01382 -0.00096 123 2PX -0.03931 0.02106 0.02418 0.02418 0.00190 124 2PY -0.03931 0.02418 0.02106 0.02418 -0.00105 125 2PZ -0.03931 0.02418 0.02418 0.02106 -0.00105 126 3S -0.00104 -0.03383 -0.03383 -0.03383 0.00188 127 3PX 0.07875 -0.05648 -0.06022 -0.06022 -0.00398 128 3PY 0.07875 -0.06022 -0.05648 -0.06022 0.00119 129 3PZ 0.07875 -0.06022 -0.06022 -0.05648 0.00119 130 4S -0.03858 -0.01021 -0.01021 -0.01021 0.00105 131 4PX -0.01780 0.01109 -0.01355 -0.01355 -0.00085 132 4PY -0.01780 -0.01355 0.01109 -0.01355 0.00108 133 4PZ -0.01780 -0.01355 -0.01355 0.01109 0.00108 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 0.02498 -0.00696 -0.00696 -0.01764 -0.00023 138 5XZ 0.02498 -0.00696 -0.01764 -0.00696 -0.00023 139 5YZ 0.02498 -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 -0.00383 -0.00383 -0.00670 -0.00670 0.00691 17 2S -0.00187 -0.00187 -0.00522 -0.00522 0.00475 18 3PX -0.00014 -0.00014 -0.00021 -0.00021 -0.00016 19 3PY 0.00010 0.00020 0.00022 -0.00010 -0.00024 20 3PZ 0.00020 0.00010 -0.00010 0.00022 -0.00024 21 3 H 1S 0.00040 -0.00383 -0.00670 0.00691 -0.00670 22 2S 0.00089 -0.00187 -0.00522 0.00475 -0.00522 23 3PX 0.00004 0.00020 0.00022 -0.00024 -0.00010 24 3PY -0.00014 -0.00014 -0.00021 -0.00016 -0.00021 25 3PZ 0.00004 0.00010 -0.00010 -0.00024 0.00022 26 4 H 1S -0.00383 0.00040 0.00691 -0.00670 -0.00670 27 2S -0.00187 0.00089 0.00475 -0.00522 -0.00522 28 3PX 0.00020 0.00004 -0.00024 0.00022 -0.00010 29 3PY 0.00010 0.00004 -0.00024 -0.00010 0.00022 30 3PZ -0.00014 -0.00014 -0.00016 -0.00021 -0.00021 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 0.00167 -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 0.00067 0.00251 -0.00265 -0.00265 37 3PX 0.00045 -0.00037 0.00139 -0.00195 -0.00100 38 3PY 0.00076 -0.00037 0.00139 -0.00100 -0.00195 39 3PZ 0.00005 0.00048 -0.00089 0.00061 0.00061 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 0.00143 0.00143 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 -0.00031 -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 0.00167 -0.00213 -0.00206 0.00251 65 2PZ 0.00167 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 0.00061 0.00061 -0.00089 68 3PY 0.00076 0.00045 -0.00195 -0.00100 0.00139 69 3PZ 0.00045 0.00076 -0.00100 -0.00195 0.00139 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 0.00143 0.00143 -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 0.00167 -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 0.00067 0.00033 -0.00265 0.00251 -0.00265 97 3PX -0.00037 0.00045 -0.00195 0.00139 -0.00100 98 3PY 0.00048 0.00005 0.00061 -0.00089 0.00061 99 3PZ -0.00037 0.00076 -0.00100 0.00139 -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 0.00015 -0.00031 -0.00024 -0.00052 107 2S 0.00056 -0.00013 0.00010 -0.00052 -0.00073 108 3PX -0.00005 0.00004 -0.00001 0.00004 -0.00002 109 3PY 0.00001 -0.00002 0.00002 -0.00003 0.00002 110 3PZ -0.00001 0.00005 -0.00004 0.00005 -0.00005 111 15 H 1S 0.00017 -0.00091 0.00143 -0.00093 0.00143 112 2S 0.00009 -0.00072 0.00168 -0.00061 0.00168 113 3PX -0.00001 0.00000 -0.00002 0.00001 -0.00003 114 3PY 0.00005 -0.00003 0.00005 -0.00003 0.00005 115 3PZ -0.00001 0.00000 -0.00003 0.00001 -0.00002 116 16 H 1S 0.00065 0.00008 -0.00052 -0.00024 -0.00031 117 2S 0.00056 -0.00012 -0.00073 -0.00052 0.00010 118 3PX -0.00001 0.00003 -0.00005 0.00005 -0.00004 119 3PY 0.00001 0.00000 0.00002 -0.00003 0.00002 120 3PZ -0.00005 0.00002 -0.00002 0.00004 -0.00001 121 17 P 1S 0.00014 0.00014 0.00075 0.00075 0.00075 122 2S -0.00096 -0.00096 -0.00411 -0.00411 -0.00411 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 0.00391 0.00391 0.00846 128 3PY -0.00398 0.00119 0.00391 0.00846 0.00391 129 3PZ 0.00119 -0.00398 0.00846 0.00391 0.00391 130 4S 0.00105 0.00105 0.00277 0.00277 0.00277 131 4PX 0.00108 0.00108 0.00145 0.00145 -0.00043 132 4PY -0.00085 0.00108 0.00145 -0.00043 0.00145 133 4PZ 0.00108 -0.00085 -0.00043 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 0.20912 17 2S 0.13572 0.09547 18 3PX 0.00414 0.00236 0.00026 19 3PY -0.00540 -0.00286 -0.00010 0.00028 20 3PZ -0.00540 -0.00286 -0.00010 0.00015 0.00028 21 3 H 1S -0.01756 -0.02617 0.00350 -0.00291 0.00244 22 2S -0.02617 -0.02202 0.00186 -0.00112 0.00268 23 3PX -0.00291 -0.00112 -0.00010 0.00025 0.00006 24 3PY 0.00350 0.00186 0.00025 -0.00010 -0.00008 25 3PZ 0.00244 0.00268 -0.00008 0.00006 0.00000 26 4 H 1S -0.01756 -0.02617 0.00350 0.00244 -0.00291 27 2S -0.02617 -0.02202 0.00186 0.00268 -0.00112 28 3PX -0.00291 -0.00112 -0.00010 0.00006 0.00025 29 3PY 0.00244 0.00268 -0.00008 0.00000 0.00006 30 3PZ 0.00350 0.00186 0.00025 -0.00008 -0.00010 31 5 C 1S 0.00239 -0.00116 -0.00003 -0.00004 -0.00004 32 2S -0.00332 0.00105 0.00011 0.00024 0.00019 33 2PX -0.00383 -0.01074 0.00040 0.00082 0.00033 34 2PY -0.00885 -0.00327 -0.00004 0.00049 0.00028 35 2PZ 0.00121 0.00153 -0.00051 -0.00029 0.00004 36 3S -0.01646 -0.00900 0.00034 0.00130 0.00005 37 3PX 0.00495 -0.00067 0.00034 0.00051 -0.00020 38 3PY -0.01465 -0.00887 0.00011 0.00056 0.00041 39 3PZ 0.00350 0.00284 -0.00034 -0.00041 0.00011 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 -0.00092 0.00559 -0.00021 -0.00009 0.00007 47 2S 0.00559 0.00866 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 0.00066 -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 -0.00687 -0.00592 -0.00023 -0.00016 -0.00016 62 2S 0.01143 0.01101 0.00039 0.00026 0.00026 63 2PX -0.00746 -0.01123 -0.00067 -0.00021 -0.00021 64 2PY 0.02302 0.03104 0.00091 0.00063 0.00048 65 2PZ 0.02302 0.03104 0.00091 0.00048 0.00063 66 3S 0.04773 0.04007 0.00069 -0.00043 -0.00043 67 3PX -0.01549 -0.01338 -0.00044 0.00016 0.00016 68 3PY 0.01994 0.02185 0.00056 -0.00009 0.00026 69 3PZ 0.01994 0.02185 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 -0.00143 -0.00168 -0.00005 -0.00002 -0.00003 74 4XZ -0.00143 -0.00168 -0.00005 -0.00003 -0.00002 75 4YZ -0.00093 -0.00061 -0.00003 -0.00001 -0.00001 76 10 H 1S -0.01378 -0.01800 -0.00045 -0.00028 -0.00028 77 2S -0.01800 -0.01967 -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 0.00066 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 0.00066 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 0.00105 0.00011 0.00019 0.00024 93 2PX -0.00383 -0.01074 0.00040 0.00033 0.00082 94 2PY 0.00121 0.00153 -0.00051 0.00004 -0.00029 95 2PZ -0.00885 -0.00327 -0.00004 0.00028 0.00049 96 3S -0.01646 -0.00900 0.00034 0.00005 0.00130 97 3PX 0.00495 -0.00067 0.00034 -0.00020 0.00051 98 3PY 0.00350 0.00284 -0.00034 0.00011 -0.00041 99 3PZ -0.01465 -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 0.00050 -0.00220 0.00007 0.00014 0.00015 107 2S -0.00220 -0.00406 0.00017 0.00018 0.00015 108 3PX -0.00007 -0.00017 0.00001 0.00001 0.00000 109 3PY 0.00014 0.00018 -0.00001 -0.00001 -0.00001 110 3PZ -0.00015 -0.00015 0.00000 0.00001 0.00001 111 15 H 1S 0.00272 0.00397 -0.00007 -0.00025 -0.00046 112 2S 0.00073 0.00066 -0.00037 -0.00028 -0.00054 113 3PX -0.00010 -0.00004 0.00002 0.00001 0.00002 114 3PY -0.00003 0.00006 -0.00002 -0.00001 -0.00002 115 3PZ 0.00006 0.00027 0.00001 0.00000 0.00001 116 16 H 1S -0.00092 0.00559 -0.00021 0.00007 -0.00009 117 2S 0.00559 0.00866 0.00003 -0.00013 -0.00008 118 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00007 -0.00013 0.00001 0.00000 0.00000 120 3PZ 0.00021 -0.00003 0.00001 -0.00001 0.00000 121 17 P 1S -0.00308 -0.00481 -0.00029 -0.00001 -0.00001 122 2S 0.01280 0.01784 0.00122 0.00036 0.00036 123 2PX 0.00928 0.00790 0.00097 0.00047 0.00047 124 2PY 0.00764 0.01920 0.00107 0.00072 0.00078 125 2PZ 0.00764 0.01920 0.00107 0.00078 0.00072 126 3S -0.03420 -0.03347 -0.00308 -0.00118 -0.00118 127 3PX -0.02281 -0.01868 -0.00240 -0.00134 -0.00134 128 3PY -0.02444 -0.04202 -0.00350 -0.00241 -0.00289 129 3PZ -0.02444 -0.04202 -0.00350 -0.00289 -0.00241 130 4S -0.02598 -0.01636 -0.00179 0.00046 0.00046 131 4PX -0.03962 -0.02698 -0.00080 0.00088 0.00088 132 4PY 0.00502 0.00237 -0.00097 0.00015 -0.00102 133 4PZ 0.00502 0.00237 -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 0.01318 0.00840 -0.00018 -0.00069 -0.00069 21 22 23 24 25 21 3 H 1S 0.20912 22 2S 0.13572 0.09547 23 3PX -0.00540 -0.00286 0.00028 24 3PY 0.00414 0.00236 -0.00010 0.00026 25 3PZ -0.00540 -0.00286 0.00015 -0.00010 0.00028 26 4 H 1S -0.01756 -0.02617 0.00244 0.00350 -0.00291 27 2S -0.02617 -0.02202 0.00268 0.00186 -0.00112 28 3PX 0.00244 0.00268 0.00000 -0.00008 0.00006 29 3PY -0.00291 -0.00112 0.00006 -0.00010 0.00025 30 3PZ 0.00350 0.00186 -0.00008 0.00025 -0.00010 31 5 C 1S 0.00239 -0.00116 -0.00004 -0.00003 -0.00004 32 2S -0.00332 0.00105 0.00024 0.00011 0.00019 33 2PX -0.00885 -0.00327 0.00049 -0.00004 0.00028 34 2PY -0.00383 -0.01074 0.00082 0.00040 0.00033 35 2PZ 0.00121 0.00153 -0.00029 -0.00051 0.00004 36 3S -0.01646 -0.00900 0.00130 0.00034 0.00005 37 3PX -0.01465 -0.00887 0.00056 0.00011 0.00041 38 3PY 0.00495 -0.00067 0.00051 0.00034 -0.00020 39 3PZ 0.00350 0.00284 -0.00041 -0.00034 0.00011 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 0.00066 -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 -0.00092 0.00559 -0.00009 -0.00021 0.00007 57 2S 0.00559 0.00866 -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 0.00239 -0.00116 -0.00004 -0.00003 -0.00004 62 2S -0.00332 0.00105 0.00019 0.00011 0.00024 63 2PX 0.00121 0.00153 0.00004 -0.00051 -0.00029 64 2PY -0.00383 -0.01074 0.00033 0.00040 0.00082 65 2PZ -0.00885 -0.00327 0.00028 -0.00004 0.00049 66 3S -0.01646 -0.00900 0.00005 0.00034 0.00130 67 3PX 0.00350 0.00284 0.00011 -0.00034 -0.00041 68 3PY 0.00495 -0.00067 -0.00020 0.00034 0.00051 69 3PZ -0.01465 -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 0.00066 -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 -0.00092 0.00559 0.00007 -0.00021 -0.00009 87 2S 0.00559 0.00866 -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 -0.00687 -0.00592 -0.00016 -0.00023 -0.00016 92 2S 0.01143 0.01101 0.00026 0.00039 0.00026 93 2PX 0.02302 0.03104 0.00063 0.00091 0.00048 94 2PY -0.00746 -0.01123 -0.00021 -0.00067 -0.00021 95 2PZ 0.02302 0.03104 0.00048 0.00091 0.00063 96 3S 0.04773 0.04007 -0.00043 0.00069 -0.00043 97 3PX 0.01994 0.02185 -0.00009 0.00056 0.00026 98 3PY -0.01549 -0.01338 0.00016 -0.00044 0.00016 99 3PZ 0.01994 0.02185 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 -0.00143 -0.00168 -0.00002 -0.00005 -0.00003 104 4XZ -0.00093 -0.00061 -0.00001 -0.00003 -0.00001 105 4YZ -0.00143 -0.00168 -0.00003 -0.00005 -0.00002 106 14 H 1S 0.00272 0.00073 0.00010 -0.00003 -0.00006 107 2S 0.00397 0.00066 0.00004 0.00006 -0.00027 108 3PX 0.00007 0.00037 0.00002 0.00002 0.00001 109 3PY -0.00025 -0.00028 -0.00001 -0.00001 0.00000 110 3PZ 0.00046 0.00054 0.00002 0.00002 0.00001 111 15 H 1S -0.01378 -0.01800 -0.00028 -0.00045 -0.00028 112 2S -0.01800 -0.01967 -0.00028 -0.00072 -0.00028 113 3PX 0.00028 0.00028 0.00001 0.00002 0.00000 114 3PY -0.00045 -0.00072 -0.00002 -0.00003 -0.00002 115 3PZ 0.00028 0.00028 0.00000 0.00002 0.00001 116 16 H 1S 0.00272 0.00073 -0.00006 -0.00003 0.00010 117 2S 0.00397 0.00066 -0.00027 0.00006 0.00004 118 3PX 0.00046 0.00054 0.00001 0.00002 0.00002 119 3PY -0.00025 -0.00028 0.00000 -0.00001 -0.00001 120 3PZ 0.00007 0.00037 0.00001 0.00002 0.00002 121 17 P 1S -0.00308 -0.00481 -0.00001 -0.00029 -0.00001 122 2S 0.01280 0.01784 0.00036 0.00122 0.00036 123 2PX 0.00764 0.01920 0.00072 0.00107 0.00078 124 2PY 0.00928 0.00790 0.00047 0.00097 0.00047 125 2PZ 0.00764 0.01920 0.00078 0.00107 0.00072 126 3S -0.03420 -0.03347 -0.00118 -0.00308 -0.00118 127 3PX -0.02444 -0.04202 -0.00241 -0.00350 -0.00289 128 3PY -0.02281 -0.01868 -0.00134 -0.00240 -0.00134 129 3PZ -0.02444 -0.04202 -0.00289 -0.00350 -0.00241 130 4S -0.02598 -0.01636 0.00046 -0.00179 0.00046 131 4PX 0.00502 0.00237 0.00015 -0.00097 -0.00102 132 4PY -0.03962 -0.02698 0.00088 -0.00080 0.00088 133 4PZ 0.00502 0.00237 -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 0.01318 0.00840 -0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01051 -0.00058 -0.00033 -0.00014 26 27 28 29 30 26 4 H 1S 0.20912 27 2S 0.13572 0.09547 28 3PX -0.00540 -0.00286 0.00028 29 3PY -0.00540 -0.00286 0.00015 0.00028 30 3PZ 0.00414 0.00236 -0.00010 -0.00010 0.00026 31 5 C 1S -0.00687 -0.00592 -0.00016 -0.00016 -0.00023 32 2S 0.01143 0.01101 0.00026 0.00026 0.00039 33 2PX 0.02302 0.03104 0.00063 0.00048 0.00091 34 2PY 0.02302 0.03104 0.00048 0.00063 0.00091 35 2PZ -0.00746 -0.01123 -0.00021 -0.00021 -0.00067 36 3S 0.04773 0.04007 -0.00043 -0.00043 0.00069 37 3PX 0.01994 0.02185 -0.00009 0.00026 0.00056 38 3PY 0.01994 0.02185 0.00026 -0.00009 0.00056 39 3PZ -0.01549 -0.01338 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 -0.00143 -0.00168 -0.00002 -0.00003 -0.00005 45 4YZ -0.00143 -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 0.00066 -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 -0.01378 -0.01800 -0.00028 -0.00028 -0.00045 52 2S -0.01800 -0.01967 -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 0.00066 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 0.00105 0.00019 0.00024 0.00011 63 2PX 0.00121 0.00153 0.00004 -0.00029 -0.00051 64 2PY -0.00885 -0.00327 0.00028 0.00049 -0.00004 65 2PZ -0.00383 -0.01074 0.00033 0.00082 0.00040 66 3S -0.01646 -0.00900 0.00005 0.00130 0.00034 67 3PX 0.00350 0.00284 0.00011 -0.00041 -0.00034 68 3PY -0.01465 -0.00887 0.00041 0.00056 0.00011 69 3PZ 0.00495 -0.00067 -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 0.00066 -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 -0.00092 0.00559 0.00007 -0.00009 -0.00021 82 2S 0.00559 0.00866 -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 0.00105 0.00024 0.00019 0.00011 93 2PX -0.00885 -0.00327 0.00049 0.00028 -0.00004 94 2PY 0.00121 0.00153 -0.00029 0.00004 -0.00051 95 2PZ -0.00383 -0.01074 0.00082 0.00033 0.00040 96 3S -0.01646 -0.00900 0.00130 0.00005 0.00034 97 3PX -0.01465 -0.00887 0.00056 0.00041 0.00011 98 3PY 0.00350 0.00284 -0.00041 0.00011 -0.00034 99 3PZ 0.00495 -0.00067 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 -0.00092 0.00559 -0.00009 0.00007 -0.00021 107 2S 0.00559 0.00866 -0.00008 -0.00013 0.00003 108 3PX 0.00021 -0.00003 0.00000 -0.00001 0.00001 109 3PY 0.00007 -0.00013 0.00000 0.00000 0.00001 110 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 111 15 H 1S 0.00272 0.00397 -0.00046 -0.00025 -0.00007 112 2S 0.00073 0.00066 -0.00054 -0.00028 -0.00037 113 3PX 0.00006 0.00027 0.00001 0.00000 0.00001 114 3PY -0.00003 0.00006 -0.00002 -0.00001 -0.00002 115 3PZ -0.00010 -0.00004 0.00002 0.00001 0.00002 116 16 H 1S 0.00050 -0.00220 0.00015 0.00014 0.00007 117 2S -0.00220 -0.00406 0.00015 0.00018 0.00017 118 3PX -0.00015 -0.00015 0.00001 0.00001 0.00000 119 3PY 0.00014 0.00018 -0.00001 -0.00001 -0.00001 120 3PZ -0.00007 -0.00017 0.00000 0.00001 0.00001 121 17 P 1S -0.00308 -0.00481 -0.00001 -0.00001 -0.00029 122 2S 0.01280 0.01784 0.00036 0.00036 0.00122 123 2PX 0.00764 0.01920 0.00072 0.00078 0.00107 124 2PY 0.00764 0.01920 0.00078 0.00072 0.00107 125 2PZ 0.00928 0.00790 0.00047 0.00047 0.00097 126 3S -0.03420 -0.03347 -0.00118 -0.00118 -0.00308 127 3PX -0.02444 -0.04202 -0.00241 -0.00289 -0.00350 128 3PY -0.02444 -0.04202 -0.00289 -0.00241 -0.00350 129 3PZ -0.02281 -0.01868 -0.00134 -0.00134 -0.00240 130 4S -0.02598 -0.01636 0.00046 0.00046 -0.00179 131 4PX 0.00502 0.00237 0.00015 -0.00102 -0.00097 132 4PY 0.00502 0.00237 -0.00102 0.00015 -0.00097 133 4PZ -0.03962 -0.02698 0.00088 0.00088 -0.00080 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 0.01318 0.00840 -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 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.05466 0.30134 33 2PX 0.00426 -0.00792 0.39845 34 2PY 0.00426 -0.00792 -0.01575 0.39845 35 2PZ -0.00426 0.00792 0.01575 0.01575 0.39845 36 3S -0.18914 0.29760 0.01077 0.01077 -0.01077 37 3PX -0.00697 0.00828 0.18836 -0.01035 0.01035 38 3PY -0.00697 0.00828 -0.01035 0.18836 0.01035 39 3PZ 0.00697 -0.00828 0.01035 0.01035 0.18836 40 4XX -0.01492 -0.00666 0.00492 -0.00104 0.00104 41 4YY -0.01492 -0.00666 -0.00104 0.00492 0.00104 42 4ZZ -0.01492 -0.00666 -0.00104 -0.00104 -0.00492 43 4XY -0.00042 0.00015 -0.00023 -0.00023 -0.01793 44 4XZ 0.00042 -0.00015 0.00023 -0.01793 -0.00023 45 4YZ 0.00042 -0.00015 -0.01793 0.00023 -0.00023 46 6 H 1S -0.05686 0.10902 -0.15164 0.15435 0.15164 47 2S -0.01380 0.03387 -0.11353 0.10365 0.11353 48 3PX -0.00343 0.00613 0.00191 0.00532 0.00533 49 3PY 0.00334 -0.00576 0.00458 0.00376 -0.00458 50 3PZ 0.00343 -0.00613 0.00533 -0.00532 0.00191 51 7 H 1S -0.05686 0.10902 -0.15164 -0.15164 -0.15435 52 2S -0.01380 0.03387 -0.11353 -0.11353 -0.10365 53 3PX -0.00343 0.00613 0.00191 -0.00533 -0.00532 54 3PY -0.00343 0.00613 -0.00533 0.00191 -0.00532 55 3PZ -0.00334 0.00576 -0.00458 -0.00458 0.00376 56 8 H 1S -0.05686 0.10902 0.15435 -0.15164 0.15164 57 2S -0.01380 0.03387 0.10365 -0.11353 0.11353 58 3PX 0.00334 -0.00576 0.00376 0.00458 -0.00458 59 3PY -0.00343 0.00613 0.00532 0.00191 0.00533 60 3PZ 0.00343 -0.00613 -0.00532 0.00533 0.00191 61 9 C 1S -0.00212 0.00487 0.00919 -0.00107 -0.00919 62 2S 0.00487 -0.00948 -0.01743 -0.00148 0.01743 63 2PX -0.00919 0.01743 0.02826 0.00799 -0.03835 64 2PY -0.00107 -0.00148 -0.00799 -0.00247 0.00799 65 2PZ 0.00919 -0.01743 -0.03835 -0.00799 0.02826 66 3S 0.00374 -0.01092 -0.04898 0.03184 0.04898 67 3PX -0.00310 0.00737 0.01008 -0.00203 -0.03862 68 3PY -0.00255 0.00115 -0.01403 0.00892 0.01403 69 3PZ 0.00310 -0.00737 -0.03862 0.00203 0.01008 70 4XX -0.00031 0.00052 0.00143 0.00010 -0.00167 71 4YY -0.00005 0.00014 -0.00101 -0.00149 0.00101 72 4ZZ -0.00031 0.00052 0.00167 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 -0.00383 -0.00121 0.00885 77 2S -0.00116 0.00105 -0.01074 -0.00153 0.00327 78 3PX -0.00003 0.00011 0.00040 0.00051 0.00004 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 -0.00687 0.01143 0.02302 0.00746 -0.02302 82 2S -0.00592 0.01101 0.03104 0.01123 -0.03104 83 3PX -0.00016 0.00026 0.00063 0.00021 -0.00048 84 3PY 0.00023 -0.00039 -0.00091 -0.00067 0.00091 85 3PZ 0.00016 -0.00026 -0.00048 -0.00021 0.00063 86 12 H 1S 0.00239 -0.00332 -0.00885 -0.00121 0.00383 87 2S -0.00116 0.00105 -0.00327 -0.00153 0.01074 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 0.00004 -0.00051 0.00040 91 13 C 1S -0.00212 0.00487 -0.00107 0.00919 -0.00919 92 2S 0.00487 -0.00948 -0.00148 -0.01743 0.01743 93 2PX -0.00107 -0.00148 -0.00247 -0.00799 0.00799 94 2PY -0.00919 0.01743 0.00799 0.02826 -0.03835 95 2PZ 0.00919 -0.01743 -0.00799 -0.03835 0.02826 96 3S 0.00374 -0.01092 0.03184 -0.04898 0.04898 97 3PX -0.00255 0.00115 0.00892 -0.01403 0.01403 98 3PY -0.00310 0.00737 -0.00203 0.01008 -0.03862 99 3PZ 0.00310 -0.00737 0.00203 -0.03862 0.01008 100 4XX -0.00005 0.00014 -0.00149 -0.00101 0.00101 101 4YY -0.00031 0.00052 0.00010 0.00143 -0.00167 102 4ZZ -0.00031 0.00052 0.00010 0.00167 -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 -0.00687 0.01143 0.00746 0.02302 -0.02302 107 2S -0.00592 0.01101 0.01123 0.03104 -0.03104 108 3PX 0.00023 -0.00039 -0.00067 -0.00091 0.00091 109 3PY -0.00016 0.00026 0.00021 0.00063 -0.00048 110 3PZ 0.00016 -0.00026 -0.00021 -0.00048 0.00063 111 15 H 1S 0.00239 -0.00332 -0.00121 -0.00383 0.00885 112 2S -0.00116 0.00105 -0.00153 -0.01074 0.00327 113 3PX 0.00004 -0.00019 0.00004 -0.00033 0.00028 114 3PY -0.00003 0.00011 0.00051 0.00040 0.00004 115 3PZ 0.00004 -0.00024 -0.00029 -0.00082 0.00049 116 16 H 1S 0.00239 -0.00332 -0.00121 -0.00885 0.00383 117 2S -0.00116 0.00105 -0.00153 -0.00327 0.01074 118 3PX 0.00004 -0.00019 0.00004 -0.00028 0.00033 119 3PY -0.00004 0.00024 0.00029 0.00049 -0.00082 120 3PZ 0.00003 -0.00011 -0.00051 0.00004 0.00040 121 17 P 1S -0.00232 0.00376 0.01137 0.01137 -0.01137 122 2S 0.01049 -0.01722 -0.05049 -0.05049 0.05049 123 2PX -0.01474 0.02768 0.04052 0.05164 -0.05164 124 2PY -0.01474 0.02768 0.05164 0.04052 -0.05164 125 2PZ 0.01474 -0.02768 -0.05164 -0.05164 0.04052 126 3S -0.01624 0.02101 0.11120 0.11120 -0.11120 127 3PX 0.03306 -0.06571 -0.11020 -0.13037 0.13037 128 3PY 0.03306 -0.06571 -0.13037 -0.11020 0.13037 129 3PZ -0.03306 0.06571 0.13037 0.13037 -0.11020 130 4S 0.03152 -0.03148 0.03793 0.03793 -0.03793 131 4PX -0.00689 0.00709 0.02338 -0.04047 0.04047 132 4PY -0.00689 0.00709 -0.04047 0.02338 0.04047 133 4PZ 0.00689 -0.00709 0.04047 0.04047 0.02338 134 5XX -0.00077 0.00111 -0.02046 0.00833 -0.00833 135 5YY -0.00077 0.00111 0.00833 -0.02046 -0.00833 136 5ZZ -0.00077 0.00111 0.00833 0.00833 0.02046 137 5XY -0.00895 0.01708 0.00991 0.00991 -0.03530 138 5XZ 0.00895 -0.01708 -0.00991 -0.03530 0.00991 139 5YZ 0.00895 -0.01708 -0.03530 -0.00991 0.00991 36 37 38 39 40 36 3S 0.32711 37 3PX 0.02308 0.09280 38 3PY 0.02308 -0.00473 0.09280 39 3PZ -0.02308 0.00473 0.00473 0.09280 40 4XX -0.00575 0.00199 -0.00081 0.00081 0.00038 41 4YY -0.00575 -0.00081 0.00199 0.00081 0.00024 42 4ZZ -0.00575 -0.00081 -0.00081 -0.00199 0.00024 43 4XY 0.00088 -0.00030 -0.00030 -0.00840 -0.00002 44 4XZ -0.00088 0.00030 -0.00840 -0.00030 0.00002 45 4YZ -0.00088 -0.00840 0.00030 -0.00030 -0.00018 46 6 H 1S 0.10281 -0.06730 0.07935 0.06730 -0.00383 47 2S 0.02824 -0.05178 0.05139 0.05178 -0.00187 48 3PX 0.00630 0.00115 0.00276 0.00231 -0.00010 49 3PY -0.00534 0.00186 0.00142 -0.00186 0.00014 50 3PZ -0.00630 0.00231 -0.00276 0.00115 0.00020 51 7 H 1S 0.10281 -0.06730 -0.06730 -0.07935 -0.00383 52 2S 0.02824 -0.05178 -0.05178 -0.05139 -0.00187 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 0.00534 -0.00186 -0.00186 0.00142 -0.00014 56 8 H 1S 0.10281 0.07935 -0.06730 0.06730 0.00040 57 2S 0.02824 0.05139 -0.05178 0.05178 0.00089 58 3PX -0.00534 0.00142 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 0.00374 0.00310 -0.00255 -0.00310 -0.00031 62 2S -0.01092 -0.00737 0.00115 0.00737 0.00052 63 2PX 0.04898 0.01008 0.01403 -0.03862 -0.00143 64 2PY 0.03184 0.00203 0.00892 -0.00203 0.00010 65 2PZ -0.04898 -0.03862 -0.01403 0.01008 0.00167 66 3S -0.01947 -0.02191 0.01246 0.02191 0.00033 67 3PX 0.02191 0.00184 0.00461 -0.02685 -0.00076 68 3PY 0.01246 -0.00461 0.00850 0.00461 -0.00005 69 3PZ -0.02191 -0.02685 -0.00461 0.00184 0.00045 70 4XX 0.00033 0.00076 -0.00005 -0.00045 -0.00002 71 4YY 0.00067 -0.00037 -0.00048 0.00037 -0.00003 72 4ZZ 0.00033 0.00045 -0.00005 -0.00076 0.00004 73 4XY 0.00265 0.00195 0.00061 -0.00100 -0.00006 74 4XZ -0.00251 -0.00139 -0.00089 0.00139 -0.00002 75 4YZ -0.00265 -0.00100 -0.00061 0.00195 0.00009 76 10 H 1S -0.01646 0.00495 -0.00350 0.01465 0.00008 77 2S -0.00900 -0.00067 -0.00284 0.00887 -0.00012 78 3PX 0.00034 0.00034 0.00034 -0.00011 -0.00002 79 3PY -0.00005 0.00020 0.00011 0.00041 0.00000 80 3PZ -0.00130 -0.00051 -0.00041 0.00056 0.00003 81 11 H 1S 0.04773 0.01994 0.01549 -0.01994 -0.00091 82 2S 0.04007 0.02185 0.01338 -0.02185 -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 -0.01646 -0.01465 -0.00350 -0.00495 0.00015 87 2S -0.00900 -0.00887 -0.00284 0.00067 -0.00013 88 3PX 0.00130 0.00056 0.00041 -0.00051 -0.00005 89 3PY -0.00005 -0.00041 0.00011 -0.00020 0.00002 90 3PZ -0.00034 -0.00011 -0.00034 0.00034 0.00004 91 13 C 1S 0.00374 -0.00255 0.00310 -0.00310 -0.00005 92 2S -0.01092 0.00115 -0.00737 0.00737 0.00014 93 2PX 0.03184 0.00892 0.00203 -0.00203 -0.00149 94 2PY 0.04898 0.01403 0.01008 -0.03862 0.00101 95 2PZ -0.04898 -0.01403 -0.03862 0.01008 -0.00101 96 3S -0.01947 0.01246 -0.02191 0.02191 0.00067 97 3PX 0.01246 0.00850 -0.00461 0.00461 -0.00048 98 3PY 0.02191 0.00461 0.00184 -0.02685 0.00037 99 3PZ -0.02191 -0.00461 -0.02685 0.00184 -0.00037 100 4XX 0.00067 -0.00048 -0.00037 0.00037 -0.00001 101 4YY 0.00033 -0.00005 0.00076 -0.00045 -0.00003 102 4ZZ 0.00033 -0.00005 0.00045 -0.00076 -0.00003 103 4XY 0.00265 0.00061 0.00195 -0.00100 0.00002 104 4XZ -0.00265 -0.00061 -0.00100 0.00195 -0.00002 105 4YZ -0.00251 -0.00089 -0.00139 0.00139 0.00009 106 14 H 1S 0.04773 0.01549 0.01994 -0.01994 0.00017 107 2S 0.04007 0.01338 0.02185 -0.02185 0.00009 108 3PX -0.00069 -0.00044 -0.00056 0.00056 -0.00005 109 3PY -0.00043 -0.00016 -0.00009 -0.00026 0.00001 110 3PZ 0.00043 0.00016 -0.00026 -0.00009 -0.00001 111 15 H 1S -0.01646 -0.00350 0.00495 0.01465 0.00065 112 2S -0.00900 -0.00284 -0.00067 0.00887 0.00056 113 3PX -0.00005 0.00011 0.00020 0.00041 -0.00001 114 3PY 0.00034 0.00034 0.00034 -0.00011 0.00005 115 3PZ -0.00130 -0.00041 -0.00051 0.00056 -0.00001 116 16 H 1S -0.01646 -0.00350 -0.01465 -0.00495 0.00065 117 2S -0.00900 -0.00284 -0.00887 0.00067 0.00056 118 3PX -0.00005 0.00011 -0.00041 -0.00020 -0.00001 119 3PY 0.00130 0.00041 0.00056 -0.00051 0.00001 120 3PZ -0.00034 -0.00034 -0.00011 0.00034 -0.00005 121 17 P 1S 0.00355 0.00292 0.00292 -0.00292 0.00014 122 2S -0.01006 -0.01382 -0.01382 0.01382 -0.00096 123 2PX 0.03931 0.02106 0.02418 -0.02418 -0.00190 124 2PY 0.03931 0.02418 0.02106 -0.02418 0.00105 125 2PZ -0.03931 -0.02418 -0.02418 0.02106 -0.00105 126 3S -0.00104 0.03383 0.03383 -0.03383 0.00188 127 3PX -0.07875 -0.05648 -0.06022 0.06022 0.00398 128 3PY -0.07875 -0.06022 -0.05648 0.06022 -0.00119 129 3PZ 0.07875 0.06022 0.06022 -0.05648 0.00119 130 4S -0.03858 0.01021 0.01021 -0.01021 0.00105 131 4PX 0.01780 0.01109 -0.01355 0.01355 0.00085 132 4PY 0.01780 -0.01355 0.01109 0.01355 -0.00108 133 4PZ -0.01780 0.01355 0.01355 0.01109 0.00108 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 0.02498 0.00696 0.00696 -0.01764 -0.00023 138 5XZ -0.02498 -0.00696 -0.01764 0.00696 0.00023 139 5YZ -0.02498 -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 0.00040 -0.00383 -0.00670 -0.00691 0.00670 47 2S 0.00089 -0.00187 -0.00522 -0.00475 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 -0.00383 0.00040 0.00691 0.00670 0.00670 52 2S -0.00187 0.00089 0.00475 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 -0.00383 -0.00383 -0.00670 0.00670 -0.00691 57 2S -0.00187 -0.00187 -0.00522 0.00522 -0.00475 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 -0.00005 -0.00031 0.00048 0.00068 -0.00048 62 2S 0.00014 0.00052 -0.00104 -0.00091 0.00104 63 2PX 0.00101 -0.00167 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 0.00067 0.00033 -0.00265 -0.00251 0.00265 67 3PX 0.00037 -0.00045 0.00195 0.00139 -0.00100 68 3PY -0.00048 -0.00005 -0.00061 -0.00089 0.00061 69 3PZ -0.00037 0.00076 -0.00100 -0.00139 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 0.00143 0.00093 -0.00143 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 -0.00167 0.00213 -0.00206 0.00251 95 2PZ 0.00167 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 -0.00061 0.00061 -0.00089 98 3PY -0.00076 -0.00045 0.00195 -0.00100 0.00139 99 3PZ 0.00045 0.00076 -0.00100 0.00195 -0.00139 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 -0.00091 -0.00091 0.00143 -0.00143 0.00093 107 2S -0.00072 -0.00072 0.00168 -0.00168 0.00061 108 3PX 0.00003 0.00003 -0.00005 0.00005 -0.00003 109 3PY 0.00000 0.00000 0.00002 -0.00003 0.00001 110 3PZ 0.00000 0.00000 -0.00003 0.00002 -0.00001 111 15 H 1S 0.00008 0.00015 -0.00031 0.00052 0.00024 112 2S -0.00012 -0.00013 0.00010 0.00073 0.00052 113 3PX 0.00000 0.00002 -0.00002 0.00002 -0.00003 114 3PY -0.00002 -0.00004 0.00001 -0.00002 0.00004 115 3PZ 0.00003 0.00005 -0.00004 0.00005 -0.00005 116 16 H 1S 0.00015 0.00008 -0.00052 0.00031 0.00024 117 2S -0.00013 -0.00012 -0.00073 -0.00010 0.00052 118 3PX 0.00002 0.00000 -0.00002 0.00002 -0.00003 119 3PY -0.00005 -0.00003 0.00005 -0.00004 0.00005 120 3PZ 0.00004 0.00002 -0.00002 0.00001 -0.00004 121 17 P 1S 0.00014 0.00014 0.00075 -0.00075 -0.00075 122 2S -0.00096 -0.00096 -0.00411 0.00411 0.00411 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 -0.00391 0.00391 0.00846 128 3PY 0.00398 -0.00119 -0.00391 0.00846 0.00391 129 3PZ 0.00119 -0.00398 0.00846 -0.00391 -0.00391 130 4S 0.00105 0.00105 0.00277 -0.00277 -0.00277 131 4PX -0.00108 -0.00108 -0.00145 0.00145 -0.00043 132 4PY 0.00085 -0.00108 -0.00145 -0.00043 0.00145 133 4PZ 0.00108 -0.00085 -0.00043 -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 0.20912 47 2S 0.13572 0.09547 48 3PX 0.00540 0.00286 0.00028 49 3PY -0.00414 -0.00236 -0.00010 0.00026 50 3PZ -0.00540 -0.00286 -0.00015 0.00010 0.00028 51 7 H 1S -0.01756 -0.02617 -0.00244 -0.00350 -0.00291 52 2S -0.02617 -0.02202 -0.00268 -0.00186 -0.00112 53 3PX -0.00244 -0.00268 0.00000 -0.00008 -0.00006 54 3PY 0.00291 0.00112 0.00006 -0.00010 -0.00025 55 3PZ 0.00350 0.00186 0.00008 -0.00025 -0.00010 56 8 H 1S -0.01756 -0.02617 0.00291 -0.00350 0.00244 57 2S -0.02617 -0.02202 0.00112 -0.00186 0.00268 58 3PX -0.00350 -0.00186 -0.00010 0.00025 0.00008 59 3PY 0.00291 0.00112 0.00025 -0.00010 -0.00006 60 3PZ 0.00244 0.00268 -0.00006 0.00008 0.00000 61 9 C 1S -0.00687 -0.00592 0.00016 0.00023 -0.00016 62 2S 0.01143 0.01101 -0.00026 -0.00039 0.00026 63 2PX -0.02302 -0.03104 0.00063 0.00091 -0.00048 64 2PY 0.00746 0.01123 -0.00021 -0.00067 0.00021 65 2PZ 0.02302 0.03104 -0.00048 -0.00091 0.00063 66 3S 0.04773 0.04007 0.00043 -0.00069 -0.00043 67 3PX -0.01994 -0.02185 -0.00009 0.00056 -0.00026 68 3PY 0.01549 0.01338 0.00016 -0.00044 -0.00016 69 3PZ 0.01994 0.02185 -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 -0.00143 -0.00168 0.00002 0.00005 -0.00003 74 4XZ 0.00093 0.00061 -0.00001 -0.00003 0.00001 75 4YZ 0.00143 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 0.00066 -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 -0.01378 -0.01800 0.00028 0.00045 -0.00028 82 2S -0.01800 -0.01967 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 0.00066 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 0.00105 -0.00019 -0.00011 0.00024 93 2PX -0.00121 -0.00153 0.00004 -0.00051 0.00029 94 2PY 0.00383 0.01074 0.00033 0.00040 -0.00082 95 2PZ -0.00885 -0.00327 -0.00028 0.00004 0.00049 96 3S -0.01646 -0.00900 -0.00005 -0.00034 0.00130 97 3PX -0.00350 -0.00284 0.00011 -0.00034 0.00041 98 3PY -0.00495 0.00067 -0.00020 0.00034 -0.00051 99 3PZ -0.01465 -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 0.00272 0.00397 0.00025 0.00007 -0.00046 107 2S 0.00073 0.00066 0.00028 0.00037 -0.00054 108 3PX 0.00003 -0.00006 -0.00001 -0.00002 0.00002 109 3PY 0.00010 0.00004 0.00001 0.00002 -0.00002 110 3PZ 0.00006 0.00027 0.00000 -0.00001 0.00001 111 15 H 1S 0.00050 -0.00220 -0.00014 -0.00007 0.00015 112 2S -0.00220 -0.00406 -0.00018 -0.00017 0.00015 113 3PX -0.00014 -0.00018 -0.00001 -0.00001 0.00001 114 3PY 0.00007 0.00017 0.00001 0.00001 0.00000 115 3PZ -0.00015 -0.00015 -0.00001 0.00000 0.00001 116 16 H 1S -0.00092 0.00559 -0.00007 0.00021 -0.00009 117 2S 0.00559 0.00866 0.00013 -0.00003 -0.00008 118 3PX -0.00007 0.00013 0.00000 0.00001 0.00000 119 3PY -0.00009 -0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00021 -0.00003 0.00001 -0.00001 0.00000 121 17 P 1S -0.00308 -0.00481 0.00001 0.00029 -0.00001 122 2S 0.01280 0.01784 -0.00036 -0.00122 0.00036 123 2PX -0.00764 -0.01920 0.00072 0.00107 -0.00078 124 2PY -0.00928 -0.00790 0.00047 0.00097 -0.00047 125 2PZ 0.00764 0.01920 -0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03347 0.00118 0.00308 -0.00118 127 3PX 0.02444 0.04202 -0.00241 -0.00350 0.00289 128 3PY 0.02281 0.01868 -0.00134 -0.00240 0.00134 129 3PZ -0.02444 -0.04202 0.00289 0.00350 -0.00241 130 4S -0.02598 -0.01636 -0.00046 0.00179 0.00046 131 4PX -0.00502 -0.00237 0.00015 -0.00097 0.00102 132 4PY 0.03962 0.02698 0.00088 -0.00080 -0.00088 133 4PZ 0.00502 0.00237 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 -0.01318 -0.00840 -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 0.20912 52 2S 0.13572 0.09547 53 3PX 0.00540 0.00286 0.00028 54 3PY 0.00540 0.00286 0.00015 0.00028 55 3PZ 0.00414 0.00236 0.00010 0.00010 0.00026 56 8 H 1S -0.01756 -0.02617 0.00291 -0.00244 0.00350 57 2S -0.02617 -0.02202 0.00112 -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 -0.00112 -0.00025 -0.00006 -0.00010 61 9 C 1S 0.00239 -0.00116 0.00004 0.00004 -0.00003 62 2S -0.00332 0.00105 -0.00024 -0.00019 0.00011 63 2PX 0.00885 0.00327 0.00049 0.00028 0.00004 64 2PY -0.00121 -0.00153 -0.00029 0.00004 0.00051 65 2PZ -0.00383 -0.01074 -0.00082 -0.00033 0.00040 66 3S -0.01646 -0.00900 -0.00130 -0.00005 0.00034 67 3PX 0.01465 0.00887 0.00056 0.00041 -0.00011 68 3PY -0.00350 -0.00284 -0.00041 0.00011 0.00034 69 3PZ 0.00495 -0.00067 -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 -0.00092 0.00559 0.00009 -0.00007 -0.00021 77 2S 0.00559 0.00866 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 0.00066 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 0.00105 -0.00019 -0.00024 0.00011 93 2PX -0.00121 -0.00153 0.00004 -0.00029 0.00051 94 2PY 0.00885 0.00327 0.00028 0.00049 0.00004 95 2PZ -0.00383 -0.01074 -0.00033 -0.00082 0.00040 96 3S -0.01646 -0.00900 -0.00005 -0.00130 0.00034 97 3PX -0.00350 -0.00284 0.00011 -0.00041 0.00034 98 3PY 0.01465 0.00887 0.00041 0.00056 -0.00011 99 3PZ 0.00495 -0.00067 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 0.00272 0.00397 0.00025 0.00046 -0.00007 107 2S 0.00073 0.00066 0.00028 0.00054 -0.00037 108 3PX 0.00003 -0.00006 -0.00001 -0.00002 0.00002 109 3PY -0.00006 -0.00027 0.00000 0.00001 -0.00001 110 3PZ -0.00010 -0.00004 -0.00001 -0.00002 0.00002 111 15 H 1S -0.00092 0.00559 -0.00007 0.00009 -0.00021 112 2S 0.00559 0.00866 0.00013 0.00008 0.00003 113 3PX -0.00007 0.00013 0.00000 0.00000 -0.00001 114 3PY -0.00021 0.00003 -0.00001 0.00000 -0.00001 115 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 116 16 H 1S 0.00050 -0.00220 -0.00014 -0.00015 0.00007 117 2S -0.00220 -0.00406 -0.00018 -0.00015 0.00017 118 3PX -0.00014 -0.00018 -0.00001 -0.00001 0.00001 119 3PY 0.00015 0.00015 0.00001 0.00001 0.00000 120 3PZ -0.00007 -0.00017 -0.00001 0.00000 0.00001 121 17 P 1S -0.00308 -0.00481 0.00001 0.00001 -0.00029 122 2S 0.01280 0.01784 -0.00036 -0.00036 0.00122 123 2PX -0.00764 -0.01920 0.00072 0.00078 -0.00107 124 2PY -0.00764 -0.01920 0.00078 0.00072 -0.00107 125 2PZ 0.00928 0.00790 -0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03347 0.00118 0.00118 -0.00308 127 3PX 0.02444 0.04202 -0.00241 -0.00289 0.00350 128 3PY 0.02444 0.04202 -0.00289 -0.00241 0.00350 129 3PZ -0.02281 -0.01868 0.00134 0.00134 -0.00240 130 4S -0.02598 -0.01636 -0.00046 -0.00046 -0.00179 131 4PX -0.00502 -0.00237 0.00015 -0.00102 0.00097 132 4PY -0.00502 -0.00237 -0.00102 0.00015 0.00097 133 4PZ -0.03962 -0.02698 -0.00088 -0.00088 -0.00080 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 0.01318 0.00840 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 0.20912 57 2S 0.13572 0.09547 58 3PX -0.00414 -0.00236 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 0.00239 -0.00116 0.00003 0.00004 -0.00004 62 2S -0.00332 0.00105 -0.00011 -0.00019 0.00024 63 2PX 0.00383 0.01074 0.00040 0.00033 -0.00082 64 2PY -0.00121 -0.00153 -0.00051 0.00004 0.00029 65 2PZ -0.00885 -0.00327 0.00004 -0.00028 0.00049 66 3S -0.01646 -0.00900 -0.00034 -0.00005 0.00130 67 3PX -0.00495 0.00067 0.00034 -0.00020 -0.00051 68 3PY -0.00350 -0.00284 -0.00034 0.00011 0.00041 69 3PZ -0.01465 -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 0.00066 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 -0.00092 0.00559 0.00021 -0.00007 -0.00009 87 2S 0.00559 0.00866 -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 -0.00687 -0.00592 0.00023 0.00016 -0.00016 92 2S 0.01143 0.01101 -0.00039 -0.00026 0.00026 93 2PX 0.00746 0.01123 -0.00067 -0.00021 0.00021 94 2PY -0.02302 -0.03104 0.00091 0.00063 -0.00048 95 2PZ 0.02302 0.03104 -0.00091 -0.00048 0.00063 96 3S 0.04773 0.04007 -0.00069 0.00043 -0.00043 97 3PX 0.01549 0.01338 -0.00044 0.00016 -0.00016 98 3PY -0.01994 -0.02185 0.00056 -0.00009 -0.00026 99 3PZ 0.01994 0.02185 -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 -0.00143 -0.00168 0.00005 0.00002 -0.00003 104 4XZ 0.00143 0.00168 -0.00005 -0.00003 0.00002 105 4YZ 0.00093 0.00061 -0.00003 -0.00001 0.00001 106 14 H 1S -0.01378 -0.01800 0.00045 0.00028 -0.00028 107 2S -0.01800 -0.01967 0.00072 0.00028 -0.00028 108 3PX 0.00045 0.00072 -0.00003 -0.00002 0.00002 109 3PY -0.00028 -0.00028 0.00002 0.00001 0.00000 110 3PZ 0.00028 0.00028 -0.00002 0.00000 0.00001 111 15 H 1S 0.00272 0.00073 0.00003 -0.00010 -0.00006 112 2S 0.00397 0.00066 -0.00006 -0.00004 -0.00027 113 3PX 0.00025 0.00028 -0.00001 -0.00001 0.00000 114 3PY -0.00007 -0.00037 0.00002 0.00002 -0.00001 115 3PZ 0.00046 0.00054 -0.00002 -0.00002 0.00001 116 16 H 1S 0.00272 0.00073 0.00003 0.00006 0.00010 117 2S 0.00397 0.00066 -0.00006 0.00027 0.00004 118 3PX 0.00025 0.00028 -0.00001 0.00000 0.00001 119 3PY -0.00046 -0.00054 0.00002 0.00001 -0.00002 120 3PZ 0.00007 0.00037 -0.00002 -0.00001 0.00002 121 17 P 1S -0.00308 -0.00481 0.00029 0.00001 -0.00001 122 2S 0.01280 0.01784 -0.00122 -0.00036 0.00036 123 2PX -0.00928 -0.00790 0.00097 0.00047 -0.00047 124 2PY -0.00764 -0.01920 0.00107 0.00072 -0.00078 125 2PZ 0.00764 0.01920 -0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03347 0.00308 0.00118 -0.00118 127 3PX 0.02281 0.01868 -0.00240 -0.00134 0.00134 128 3PY 0.02444 0.04202 -0.00350 -0.00241 0.00289 129 3PZ -0.02444 -0.04202 0.00350 0.00289 -0.00241 130 4S -0.02598 -0.01636 0.00179 -0.00046 0.00046 131 4PX 0.03962 0.02698 -0.00080 0.00088 -0.00088 132 4PY -0.00502 -0.00237 -0.00097 0.00015 0.00102 133 4PZ 0.00502 0.00237 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 -0.01318 -0.00840 -0.00018 -0.00069 0.00069 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.05466 0.30134 63 2PX -0.00426 0.00792 0.39845 64 2PY 0.00426 -0.00792 0.01575 0.39845 65 2PZ 0.00426 -0.00792 0.01575 -0.01575 0.39845 66 3S -0.18914 0.29760 -0.01077 0.01077 0.01077 67 3PX 0.00697 -0.00828 0.18836 0.01035 0.01035 68 3PY -0.00697 0.00828 0.01035 0.18836 -0.01035 69 3PZ -0.00697 0.00828 0.01035 -0.01035 0.18836 70 4XX -0.01492 -0.00666 -0.00492 -0.00104 -0.00104 71 4YY -0.01492 -0.00666 0.00104 0.00492 -0.00104 72 4ZZ -0.01492 -0.00666 0.00104 -0.00104 0.00492 73 4XY 0.00042 -0.00015 -0.00023 0.00023 -0.01793 74 4XZ 0.00042 -0.00015 -0.00023 -0.01793 0.00023 75 4YZ -0.00042 0.00015 -0.01793 -0.00023 -0.00023 76 10 H 1S -0.05686 0.10902 -0.15435 -0.15164 -0.15164 77 2S -0.01380 0.03387 -0.10365 -0.11353 -0.11353 78 3PX -0.00334 0.00576 0.00376 -0.00458 -0.00458 79 3PY -0.00343 0.00613 -0.00532 0.00191 -0.00533 80 3PZ -0.00343 0.00613 -0.00532 -0.00533 0.00191 81 11 H 1S -0.05686 0.10902 0.15164 0.15435 -0.15164 82 2S -0.01380 0.03387 0.11353 0.10365 -0.11353 83 3PX 0.00343 -0.00613 0.00191 -0.00532 0.00533 84 3PY 0.00334 -0.00576 -0.00458 0.00376 0.00458 85 3PZ -0.00343 0.00613 0.00533 0.00532 0.00191 86 12 H 1S -0.05686 0.10902 0.15164 -0.15164 0.15435 87 2S -0.01380 0.03387 0.11353 -0.11353 0.10365 88 3PX 0.00343 -0.00613 0.00191 0.00533 -0.00532 89 3PY -0.00343 0.00613 0.00533 0.00191 0.00532 90 3PZ 0.00334 -0.00576 -0.00458 0.00458 0.00376 91 13 C 1S -0.00212 0.00487 -0.00919 0.00919 -0.00107 92 2S 0.00487 -0.00948 0.01743 -0.01743 -0.00148 93 2PX 0.00919 -0.01743 0.02826 -0.03835 -0.00799 94 2PY -0.00919 0.01743 -0.03835 0.02826 0.00799 95 2PZ -0.00107 -0.00148 0.00799 -0.00799 -0.00247 96 3S 0.00374 -0.01092 0.04898 -0.04898 0.03184 97 3PX 0.00310 -0.00737 0.01008 -0.03862 0.00203 98 3PY -0.00310 0.00737 -0.03862 0.01008 -0.00203 99 3PZ -0.00255 0.00115 0.01403 -0.01403 0.00892 100 4XX -0.00031 0.00052 -0.00143 0.00167 0.00010 101 4YY -0.00031 0.00052 -0.00167 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 0.00239 -0.00332 0.00383 -0.00885 -0.00121 107 2S -0.00116 0.00105 0.01074 -0.00327 -0.00153 108 3PX 0.00003 -0.00011 0.00040 0.00004 -0.00051 109 3PY -0.00004 0.00024 -0.00082 0.00049 0.00029 110 3PZ 0.00004 -0.00019 0.00033 -0.00028 0.00004 111 15 H 1S 0.00239 -0.00332 0.00885 -0.00383 -0.00121 112 2S -0.00116 0.00105 0.00327 -0.01074 -0.00153 113 3PX 0.00004 -0.00024 0.00049 -0.00082 -0.00029 114 3PY -0.00003 0.00011 0.00004 0.00040 0.00051 115 3PZ 0.00004 -0.00019 0.00028 -0.00033 0.00004 116 16 H 1S -0.00687 0.01143 -0.02302 0.02302 0.00746 117 2S -0.00592 0.01101 -0.03104 0.03104 0.01123 118 3PX 0.00016 -0.00026 0.00063 -0.00048 -0.00021 119 3PY -0.00016 0.00026 -0.00048 0.00063 0.00021 120 3PZ 0.00023 -0.00039 0.00091 -0.00091 -0.00067 121 17 P 1S -0.00232 0.00376 -0.01137 0.01137 0.01137 122 2S 0.01049 -0.01722 0.05049 -0.05049 -0.05049 123 2PX 0.01474 -0.02768 0.04052 -0.05164 -0.05164 124 2PY -0.01474 0.02768 -0.05164 0.04052 0.05164 125 2PZ -0.01474 0.02768 -0.05164 0.05164 0.04052 126 3S -0.01624 0.02101 -0.11120 0.11120 0.11120 127 3PX -0.03306 0.06571 -0.11020 0.13037 0.13037 128 3PY 0.03306 -0.06571 0.13037 -0.11020 -0.13037 129 3PZ 0.03306 -0.06571 0.13037 -0.13037 -0.11020 130 4S 0.03152 -0.03148 -0.03793 0.03793 0.03793 131 4PX 0.00689 -0.00709 0.02338 0.04047 0.04047 132 4PY -0.00689 0.00709 0.04047 0.02338 -0.04047 133 4PZ -0.00689 0.00709 0.04047 -0.04047 0.02338 134 5XX -0.00077 0.00111 0.02046 0.00833 0.00833 135 5YY -0.00077 0.00111 -0.00833 -0.02046 0.00833 136 5ZZ -0.00077 0.00111 -0.00833 0.00833 -0.02046 137 5XY 0.00895 -0.01708 0.00991 -0.00991 -0.03530 138 5XZ 0.00895 -0.01708 0.00991 -0.03530 -0.00991 139 5YZ -0.00895 0.01708 -0.03530 0.00991 0.00991 66 67 68 69 70 66 3S 0.32711 67 3PX -0.02308 0.09280 68 3PY 0.02308 0.00473 0.09280 69 3PZ 0.02308 0.00473 -0.00473 0.09280 70 4XX -0.00575 -0.00199 -0.00081 -0.00081 0.00038 71 4YY -0.00575 0.00081 0.00199 -0.00081 0.00024 72 4ZZ -0.00575 0.00081 -0.00081 0.00199 0.00024 73 4XY -0.00088 -0.00030 0.00030 -0.00840 0.00002 74 4XZ -0.00088 -0.00030 -0.00840 0.00030 0.00002 75 4YZ 0.00088 -0.00840 -0.00030 -0.00030 0.00018 76 10 H 1S 0.10281 -0.07935 -0.06730 -0.06730 0.00040 77 2S 0.02824 -0.05139 -0.05178 -0.05178 0.00089 78 3PX 0.00534 0.00142 -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 0.10281 0.06730 0.07935 -0.06730 -0.00383 82 2S 0.02824 0.05178 0.05139 -0.05178 -0.00187 83 3PX -0.00630 0.00115 -0.00276 0.00231 0.00010 84 3PY -0.00534 -0.00186 0.00142 0.00186 0.00014 85 3PZ 0.00630 0.00231 0.00276 0.00115 -0.00020 86 12 H 1S 0.10281 0.06730 -0.06730 0.07935 -0.00383 87 2S 0.02824 0.05178 -0.05178 0.05139 -0.00187 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 -0.00534 -0.00186 0.00186 0.00142 0.00014 91 13 C 1S 0.00374 -0.00310 0.00310 -0.00255 -0.00031 92 2S -0.01092 0.00737 -0.00737 0.00115 0.00052 93 2PX -0.04898 0.01008 -0.03862 -0.01403 0.00143 94 2PY 0.04898 -0.03862 0.01008 0.01403 -0.00167 95 2PZ 0.03184 -0.00203 0.00203 0.00892 0.00010 96 3S -0.01947 0.02191 -0.02191 0.01246 0.00033 97 3PX -0.02191 0.00184 -0.02685 -0.00461 0.00076 98 3PY 0.02191 -0.02685 0.00184 0.00461 -0.00045 99 3PZ 0.01246 0.00461 -0.00461 0.00850 -0.00005 100 4XX 0.00033 -0.00076 0.00045 -0.00005 -0.00002 101 4YY 0.00033 -0.00045 0.00076 -0.00005 0.00004 102 4ZZ 0.00067 0.00037 -0.00037 -0.00048 -0.00003 103 4XY -0.00251 0.00139 -0.00139 -0.00089 -0.00002 104 4XZ -0.00265 0.00195 -0.00100 -0.00061 0.00006 105 4YZ 0.00265 -0.00100 0.00195 0.00061 -0.00009 106 14 H 1S -0.01646 -0.00495 -0.01465 -0.00350 0.00008 107 2S -0.00900 0.00067 -0.00887 -0.00284 -0.00012 108 3PX -0.00034 0.00034 -0.00011 -0.00034 0.00002 109 3PY 0.00130 -0.00051 0.00056 0.00041 -0.00003 110 3PZ -0.00005 -0.00020 -0.00041 0.00011 0.00000 111 15 H 1S -0.01646 0.01465 0.00495 -0.00350 0.00015 112 2S -0.00900 0.00887 -0.00067 -0.00284 -0.00013 113 3PX -0.00130 0.00056 -0.00051 -0.00041 0.00005 114 3PY 0.00034 -0.00011 0.00034 0.00034 -0.00004 115 3PZ -0.00005 0.00041 0.00020 0.00011 0.00002 116 16 H 1S 0.04773 -0.01994 0.01994 0.01549 -0.00091 117 2S 0.04007 -0.02185 0.02185 0.01338 -0.00072 118 3PX 0.00043 -0.00009 -0.00026 0.00016 0.00000 119 3PY -0.00043 -0.00026 -0.00009 -0.00016 0.00000 120 3PZ -0.00069 0.00056 -0.00056 -0.00044 0.00003 121 17 P 1S 0.00355 -0.00292 0.00292 0.00292 0.00014 122 2S -0.01006 0.01382 -0.01382 -0.01382 -0.00096 123 2PX -0.03931 0.02106 -0.02418 -0.02418 0.00190 124 2PY 0.03931 -0.02418 0.02106 0.02418 0.00105 125 2PZ 0.03931 -0.02418 0.02418 0.02106 0.00105 126 3S -0.00104 -0.03383 0.03383 0.03383 0.00188 127 3PX 0.07875 -0.05648 0.06022 0.06022 -0.00398 128 3PY -0.07875 0.06022 -0.05648 -0.06022 -0.00119 129 3PZ -0.07875 0.06022 -0.06022 -0.05648 -0.00119 130 4S -0.03858 -0.01021 0.01021 0.01021 0.00105 131 4PX -0.01780 0.01109 0.01355 0.01355 -0.00085 132 4PY 0.01780 0.01355 0.01109 -0.01355 -0.00108 133 4PZ 0.01780 0.01355 -0.01355 0.01109 -0.00108 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 -0.02498 0.00696 -0.00696 -0.01764 0.00023 138 5XZ -0.02498 0.00696 -0.01764 -0.00696 0.00023 139 5YZ 0.02498 -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 -0.00383 -0.00383 0.00670 0.00670 0.00691 77 2S -0.00187 -0.00187 0.00522 0.00522 0.00475 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 0.00040 -0.00383 0.00670 -0.00691 -0.00670 82 2S 0.00089 -0.00187 0.00522 -0.00475 -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 -0.00383 0.00040 -0.00691 0.00670 -0.00670 87 2S -0.00187 0.00089 -0.00475 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 0.00167 -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 0.00067 -0.00251 0.00265 -0.00265 97 3PX 0.00045 -0.00037 -0.00139 0.00195 -0.00100 98 3PY -0.00076 0.00037 0.00139 -0.00100 0.00195 99 3PZ -0.00005 -0.00048 -0.00089 0.00061 -0.00061 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 0.00015 0.00065 0.00024 0.00031 -0.00052 107 2S -0.00013 0.00056 0.00052 -0.00010 -0.00073 108 3PX 0.00004 -0.00005 -0.00004 0.00001 -0.00002 109 3PY -0.00005 0.00001 0.00005 -0.00004 0.00005 110 3PZ 0.00002 -0.00001 -0.00003 0.00002 -0.00002 111 15 H 1S 0.00008 0.00065 0.00024 0.00052 -0.00031 112 2S -0.00012 0.00056 0.00052 0.00073 0.00010 113 3PX 0.00003 -0.00001 -0.00005 0.00005 -0.00004 114 3PY -0.00002 0.00005 0.00004 -0.00002 0.00001 115 3PZ 0.00000 -0.00001 -0.00003 0.00002 -0.00002 116 16 H 1S -0.00091 0.00017 0.00093 -0.00143 0.00143 117 2S -0.00072 0.00009 0.00061 -0.00168 0.00168 118 3PX 0.00000 -0.00001 -0.00001 0.00002 -0.00003 119 3PY 0.00000 0.00001 0.00001 -0.00003 0.00002 120 3PZ 0.00003 -0.00005 -0.00003 0.00005 -0.00005 121 17 P 1S 0.00014 0.00014 -0.00075 -0.00075 0.00075 122 2S -0.00096 -0.00096 0.00411 0.00411 -0.00411 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 -0.00391 -0.00391 0.00846 128 3PY 0.00398 -0.00119 0.00391 0.00846 -0.00391 129 3PZ -0.00119 0.00398 0.00846 0.00391 -0.00391 130 4S 0.00105 0.00105 -0.00277 -0.00277 0.00277 131 4PX 0.00108 0.00108 -0.00145 -0.00145 -0.00043 132 4PY 0.00085 -0.00108 0.00145 -0.00043 -0.00145 133 4PZ -0.00108 0.00085 -0.00043 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 0.20912 77 2S 0.13572 0.09547 78 3PX 0.00414 0.00236 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 -0.01756 -0.02617 0.00350 0.00291 -0.00244 82 2S -0.02617 -0.02202 0.00186 0.00112 -0.00268 83 3PX -0.00291 -0.00112 -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 -0.01756 -0.02617 0.00350 -0.00244 0.00291 87 2S -0.02617 -0.02202 0.00186 -0.00268 0.00112 88 3PX -0.00291 -0.00112 -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 0.00105 0.00011 -0.00024 -0.00019 93 2PX -0.00383 -0.01074 0.00040 -0.00082 -0.00033 94 2PY 0.00885 0.00327 0.00004 0.00049 0.00028 95 2PZ -0.00121 -0.00153 0.00051 -0.00029 0.00004 96 3S -0.01646 -0.00900 0.00034 -0.00130 -0.00005 97 3PX 0.00495 -0.00067 0.00034 -0.00051 0.00020 98 3PY 0.01465 0.00887 -0.00011 0.00056 0.00041 99 3PZ -0.00350 -0.00284 0.00034 -0.00041 0.00011 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 0.00050 -0.00220 0.00007 -0.00015 -0.00014 107 2S -0.00220 -0.00406 0.00017 -0.00015 -0.00018 108 3PX -0.00007 -0.00017 0.00001 0.00000 -0.00001 109 3PY 0.00015 0.00015 0.00000 0.00001 0.00001 110 3PZ -0.00014 -0.00018 0.00001 -0.00001 -0.00001 111 15 H 1S -0.00092 0.00559 -0.00021 0.00009 -0.00007 112 2S 0.00559 0.00866 0.00003 0.00008 0.00013 113 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 114 3PY -0.00021 0.00003 -0.00001 0.00000 -0.00001 115 3PZ -0.00007 0.00013 -0.00001 0.00000 0.00000 116 16 H 1S 0.00272 0.00397 -0.00007 0.00046 0.00025 117 2S 0.00073 0.00066 -0.00037 0.00054 0.00028 118 3PX -0.00010 -0.00004 0.00002 -0.00002 -0.00001 119 3PY -0.00006 -0.00027 -0.00001 0.00001 0.00000 120 3PZ 0.00003 -0.00006 0.00002 -0.00002 -0.00001 121 17 P 1S -0.00308 -0.00481 -0.00029 0.00001 0.00001 122 2S 0.01280 0.01784 0.00122 -0.00036 -0.00036 123 2PX 0.00928 0.00790 0.00097 -0.00047 -0.00047 124 2PY -0.00764 -0.01920 -0.00107 0.00072 0.00078 125 2PZ -0.00764 -0.01920 -0.00107 0.00078 0.00072 126 3S -0.03420 -0.03347 -0.00308 0.00118 0.00118 127 3PX -0.02281 -0.01868 -0.00240 0.00134 0.00134 128 3PY 0.02444 0.04202 0.00350 -0.00241 -0.00289 129 3PZ 0.02444 0.04202 0.00350 -0.00289 -0.00241 130 4S -0.02598 -0.01636 -0.00179 -0.00046 -0.00046 131 4PX -0.03962 -0.02698 -0.00080 -0.00088 -0.00088 132 4PY -0.00502 -0.00237 0.00097 0.00015 -0.00102 133 4PZ -0.00502 -0.00237 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 0.01318 0.00840 -0.00018 0.00069 0.00069 81 82 83 84 85 81 11 H 1S 0.20912 82 2S 0.13572 0.09547 83 3PX -0.00540 -0.00286 0.00028 84 3PY -0.00414 -0.00236 0.00010 0.00026 85 3PZ 0.00540 0.00286 -0.00015 -0.00010 0.00028 86 12 H 1S -0.01756 -0.02617 0.00244 -0.00350 0.00291 87 2S -0.02617 -0.02202 0.00268 -0.00186 0.00112 88 3PX 0.00244 0.00268 0.00000 0.00008 -0.00006 89 3PY 0.00291 0.00112 -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 0.00105 0.00024 -0.00011 -0.00019 93 2PX -0.00885 -0.00327 0.00049 0.00004 -0.00028 94 2PY 0.00383 0.01074 -0.00082 0.00040 0.00033 95 2PZ -0.00121 -0.00153 0.00029 -0.00051 0.00004 96 3S -0.01646 -0.00900 0.00130 -0.00034 -0.00005 97 3PX -0.01465 -0.00887 0.00056 -0.00011 -0.00041 98 3PY -0.00495 0.00067 -0.00051 0.00034 -0.00020 99 3PZ -0.00350 -0.00284 0.00041 -0.00034 0.00011 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 -0.00092 0.00559 -0.00009 0.00021 -0.00007 107 2S 0.00559 0.00866 -0.00008 -0.00003 0.00013 108 3PX 0.00021 -0.00003 0.00000 -0.00001 0.00001 109 3PY -0.00009 -0.00008 0.00000 0.00000 0.00000 110 3PZ -0.00007 0.00013 0.00000 0.00001 0.00000 111 15 H 1S 0.00050 -0.00220 0.00015 -0.00007 -0.00014 112 2S -0.00220 -0.00406 0.00015 -0.00017 -0.00018 113 3PX -0.00015 -0.00015 0.00001 0.00000 -0.00001 114 3PY 0.00007 0.00017 0.00000 0.00001 0.00001 115 3PZ -0.00014 -0.00018 0.00001 -0.00001 -0.00001 116 16 H 1S 0.00272 0.00397 -0.00046 0.00007 0.00025 117 2S 0.00073 0.00066 -0.00054 0.00037 0.00028 118 3PX 0.00006 0.00027 0.00001 -0.00001 0.00000 119 3PY 0.00010 0.00004 -0.00002 0.00002 0.00001 120 3PZ 0.00003 -0.00006 0.00002 -0.00002 -0.00001 121 17 P 1S -0.00308 -0.00481 -0.00001 0.00029 0.00001 122 2S 0.01280 0.01784 0.00036 -0.00122 -0.00036 123 2PX 0.00764 0.01920 0.00072 -0.00107 -0.00078 124 2PY -0.00928 -0.00790 -0.00047 0.00097 0.00047 125 2PZ -0.00764 -0.01920 -0.00078 0.00107 0.00072 126 3S -0.03420 -0.03347 -0.00118 0.00308 0.00118 127 3PX -0.02444 -0.04202 -0.00241 0.00350 0.00289 128 3PY 0.02281 0.01868 0.00134 -0.00240 -0.00134 129 3PZ 0.02444 0.04202 0.00289 -0.00350 -0.00241 130 4S -0.02598 -0.01636 0.00046 0.00179 -0.00046 131 4PX 0.00502 0.00237 0.00015 0.00097 0.00102 132 4PY 0.03962 0.02698 -0.00088 -0.00080 0.00088 133 4PZ -0.00502 -0.00237 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 -0.01318 -0.00840 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 0.20912 87 2S 0.13572 0.09547 88 3PX -0.00540 -0.00286 0.00028 89 3PY 0.00540 0.00286 -0.00015 0.00028 90 3PZ -0.00414 -0.00236 0.00010 -0.00010 0.00026 91 13 C 1S -0.00687 -0.00592 -0.00016 0.00016 0.00023 92 2S 0.01143 0.01101 0.00026 -0.00026 -0.00039 93 2PX 0.02302 0.03104 0.00063 -0.00048 -0.00091 94 2PY -0.02302 -0.03104 -0.00048 0.00063 0.00091 95 2PZ 0.00746 0.01123 0.00021 -0.00021 -0.00067 96 3S 0.04773 0.04007 -0.00043 0.00043 -0.00069 97 3PX 0.01994 0.02185 -0.00009 -0.00026 -0.00056 98 3PY -0.01994 -0.02185 -0.00026 -0.00009 0.00056 99 3PZ 0.01549 0.01338 -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 0.00143 0.00168 0.00002 -0.00003 -0.00005 105 4YZ -0.00143 -0.00168 -0.00003 0.00002 0.00005 106 14 H 1S 0.00272 0.00073 0.00010 0.00006 0.00003 107 2S 0.00397 0.00066 0.00004 0.00027 -0.00006 108 3PX 0.00007 0.00037 0.00002 -0.00001 -0.00002 109 3PY -0.00046 -0.00054 -0.00002 0.00001 0.00002 110 3PZ 0.00025 0.00028 0.00001 0.00000 -0.00001 111 15 H 1S 0.00272 0.00073 -0.00006 -0.00010 0.00003 112 2S 0.00397 0.00066 -0.00027 -0.00004 -0.00006 113 3PX 0.00046 0.00054 0.00001 -0.00002 -0.00002 114 3PY -0.00007 -0.00037 -0.00001 0.00002 0.00002 115 3PZ 0.00025 0.00028 0.00000 -0.00001 -0.00001 116 16 H 1S -0.01378 -0.01800 -0.00028 0.00028 0.00045 117 2S -0.01800 -0.01967 -0.00028 0.00028 0.00072 118 3PX 0.00028 0.00028 0.00001 0.00000 -0.00002 119 3PY -0.00028 -0.00028 0.00000 0.00001 0.00002 120 3PZ 0.00045 0.00072 0.00002 -0.00002 -0.00003 121 17 P 1S -0.00308 -0.00481 -0.00001 0.00001 0.00029 122 2S 0.01280 0.01784 0.00036 -0.00036 -0.00122 123 2PX 0.00764 0.01920 0.00072 -0.00078 -0.00107 124 2PY -0.00764 -0.01920 -0.00078 0.00072 0.00107 125 2PZ -0.00928 -0.00790 -0.00047 0.00047 0.00097 126 3S -0.03420 -0.03347 -0.00118 0.00118 0.00308 127 3PX -0.02444 -0.04202 -0.00241 0.00289 0.00350 128 3PY 0.02444 0.04202 0.00289 -0.00241 -0.00350 129 3PZ 0.02281 0.01868 0.00134 -0.00134 -0.00240 130 4S -0.02598 -0.01636 0.00046 -0.00046 0.00179 131 4PX 0.00502 0.00237 0.00015 0.00102 0.00097 132 4PY -0.00502 -0.00237 0.00102 0.00015 -0.00097 133 4PZ 0.03962 0.02698 -0.00088 0.00088 -0.00080 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 -0.01318 -0.00840 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 -0.05466 0.30134 93 2PX 0.00426 -0.00792 0.39845 94 2PY -0.00426 0.00792 0.01575 0.39845 95 2PZ 0.00426 -0.00792 -0.01575 0.01575 0.39845 96 3S -0.18914 0.29760 0.01077 -0.01077 0.01077 97 3PX -0.00697 0.00828 0.18836 0.01035 -0.01035 98 3PY 0.00697 -0.00828 0.01035 0.18836 0.01035 99 3PZ -0.00697 0.00828 -0.01035 0.01035 0.18836 100 4XX -0.01492 -0.00666 0.00492 0.00104 -0.00104 101 4YY -0.01492 -0.00666 -0.00104 -0.00492 -0.00104 102 4ZZ -0.01492 -0.00666 -0.00104 0.00104 0.00492 103 4XY 0.00042 -0.00015 0.00023 -0.00023 -0.01793 104 4XZ -0.00042 0.00015 -0.00023 -0.01793 -0.00023 105 4YZ 0.00042 -0.00015 -0.01793 -0.00023 0.00023 106 14 H 1S -0.05686 0.10902 0.15435 0.15164 -0.15164 107 2S -0.01380 0.03387 0.10365 0.11353 -0.11353 108 3PX 0.00334 -0.00576 0.00376 -0.00458 0.00458 109 3PY 0.00343 -0.00613 -0.00532 0.00191 0.00533 110 3PZ -0.00343 0.00613 0.00532 0.00533 0.00191 111 15 H 1S -0.05686 0.10902 -0.15164 -0.15435 -0.15164 112 2S -0.01380 0.03387 -0.11353 -0.10365 -0.11353 113 3PX -0.00343 0.00613 0.00191 -0.00532 -0.00533 114 3PY -0.00334 0.00576 -0.00458 0.00376 -0.00458 115 3PZ -0.00343 0.00613 -0.00533 -0.00532 0.00191 116 16 H 1S -0.05686 0.10902 -0.15164 0.15164 0.15435 117 2S -0.01380 0.03387 -0.11353 0.11353 0.10365 118 3PX -0.00343 0.00613 0.00191 0.00533 0.00532 119 3PY 0.00343 -0.00613 0.00533 0.00191 -0.00532 120 3PZ 0.00334 -0.00576 0.00458 -0.00458 0.00376 121 17 P 1S -0.00232 0.00376 0.01137 -0.01137 0.01137 122 2S 0.01049 -0.01722 -0.05049 0.05049 -0.05049 123 2PX -0.01474 0.02768 0.04052 -0.05164 0.05164 124 2PY 0.01474 -0.02768 -0.05164 0.04052 -0.05164 125 2PZ -0.01474 0.02768 0.05164 -0.05164 0.04052 126 3S -0.01624 0.02101 0.11120 -0.11120 0.11120 127 3PX 0.03306 -0.06571 -0.11020 0.13037 -0.13037 128 3PY -0.03306 0.06571 0.13037 -0.11020 0.13037 129 3PZ 0.03306 -0.06571 -0.13037 0.13037 -0.11020 130 4S 0.03152 -0.03148 0.03793 -0.03793 0.03793 131 4PX -0.00689 0.00709 0.02338 0.04047 -0.04047 132 4PY 0.00689 -0.00709 0.04047 0.02338 0.04047 133 4PZ -0.00689 0.00709 -0.04047 0.04047 0.02338 134 5XX -0.00077 0.00111 -0.02046 -0.00833 0.00833 135 5YY -0.00077 0.00111 0.00833 0.02046 0.00833 136 5ZZ -0.00077 0.00111 0.00833 -0.00833 -0.02046 137 5XY 0.00895 -0.01708 -0.00991 0.00991 -0.03530 138 5XZ -0.00895 0.01708 0.00991 -0.03530 0.00991 139 5YZ 0.00895 -0.01708 -0.03530 0.00991 -0.00991 96 97 98 99 100 96 3S 0.32711 97 3PX 0.02308 0.09280 98 3PY -0.02308 0.00473 0.09280 99 3PZ 0.02308 -0.00473 0.00473 0.09280 100 4XX -0.00575 0.00199 0.00081 -0.00081 0.00038 101 4YY -0.00575 -0.00081 -0.00199 -0.00081 0.00024 102 4ZZ -0.00575 -0.00081 0.00081 0.00199 0.00024 103 4XY -0.00088 0.00030 -0.00030 -0.00840 0.00002 104 4XZ 0.00088 -0.00030 -0.00840 -0.00030 -0.00002 105 4YZ -0.00088 -0.00840 -0.00030 0.00030 -0.00018 106 14 H 1S 0.10281 0.07935 0.06730 -0.06730 0.00040 107 2S 0.02824 0.05139 0.05178 -0.05178 0.00089 108 3PX -0.00534 0.00142 -0.00186 0.00186 0.00014 109 3PY -0.00630 -0.00276 0.00115 0.00231 0.00004 110 3PZ 0.00630 0.00276 0.00231 0.00115 -0.00004 111 15 H 1S 0.10281 -0.06730 -0.07935 -0.06730 -0.00383 112 2S 0.02824 -0.05178 -0.05139 -0.05178 -0.00187 113 3PX 0.00630 0.00115 -0.00276 -0.00231 -0.00010 114 3PY 0.00534 -0.00186 0.00142 -0.00186 -0.00014 115 3PZ 0.00630 -0.00231 -0.00276 0.00115 -0.00020 116 16 H 1S 0.10281 -0.06730 0.06730 0.07935 -0.00383 117 2S 0.02824 -0.05178 0.05178 0.05139 -0.00187 118 3PX 0.00630 0.00115 0.00231 0.00276 -0.00010 119 3PY -0.00630 0.00231 0.00115 -0.00276 0.00020 120 3PZ -0.00534 0.00186 -0.00186 0.00142 0.00014 121 17 P 1S 0.00355 0.00292 -0.00292 0.00292 0.00014 122 2S -0.01006 -0.01382 0.01382 -0.01382 -0.00096 123 2PX 0.03931 0.02106 -0.02418 0.02418 -0.00190 124 2PY -0.03931 -0.02418 0.02106 -0.02418 -0.00105 125 2PZ 0.03931 0.02418 -0.02418 0.02106 0.00105 126 3S -0.00104 0.03383 -0.03383 0.03383 0.00188 127 3PX -0.07875 -0.05648 0.06022 -0.06022 0.00398 128 3PY 0.07875 0.06022 -0.05648 0.06022 0.00119 129 3PZ -0.07875 -0.06022 0.06022 -0.05648 -0.00119 130 4S -0.03858 0.01021 -0.01021 0.01021 0.00105 131 4PX 0.01780 0.01109 0.01355 -0.01355 0.00085 132 4PY -0.01780 0.01355 0.01109 0.01355 0.00108 133 4PZ 0.01780 -0.01355 0.01355 0.01109 -0.00108 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 -0.02498 -0.00696 0.00696 -0.01764 0.00023 138 5XZ 0.02498 0.00696 -0.01764 0.00696 -0.00023 139 5YZ -0.02498 -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 -0.00383 -0.00383 0.00670 -0.00670 -0.00691 107 2S -0.00187 -0.00187 0.00522 -0.00522 -0.00475 108 3PX 0.00014 0.00014 -0.00021 0.00021 -0.00016 109 3PY 0.00010 0.00020 -0.00022 -0.00010 0.00024 110 3PZ -0.00020 -0.00010 -0.00010 -0.00022 -0.00024 111 15 H 1S 0.00040 -0.00383 0.00670 0.00691 0.00670 112 2S 0.00089 -0.00187 0.00522 0.00475 0.00522 113 3PX -0.00004 -0.00020 0.00022 0.00024 -0.00010 114 3PY -0.00014 -0.00014 0.00021 -0.00016 0.00021 115 3PZ -0.00004 -0.00010 -0.00010 0.00024 0.00022 116 16 H 1S -0.00383 0.00040 -0.00691 -0.00670 0.00670 117 2S -0.00187 0.00089 -0.00475 -0.00522 0.00522 118 3PX -0.00020 -0.00004 -0.00024 -0.00022 -0.00010 119 3PY 0.00010 0.00004 0.00024 -0.00010 -0.00022 120 3PZ 0.00014 0.00014 -0.00016 0.00021 -0.00021 121 17 P 1S 0.00014 0.00014 -0.00075 0.00075 -0.00075 122 2S -0.00096 -0.00096 0.00411 -0.00411 0.00411 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 0.00391 -0.00391 0.00846 128 3PY -0.00398 0.00119 -0.00391 0.00846 -0.00391 129 3PZ -0.00119 0.00398 0.00846 -0.00391 0.00391 130 4S 0.00105 0.00105 -0.00277 0.00277 -0.00277 131 4PX -0.00108 -0.00108 0.00145 -0.00145 -0.00043 132 4PY -0.00085 0.00108 -0.00145 -0.00043 -0.00145 133 4PZ -0.00108 0.00085 -0.00043 -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 0.20912 107 2S 0.13572 0.09547 108 3PX -0.00414 -0.00236 0.00026 109 3PY -0.00540 -0.00286 0.00010 0.00028 110 3PZ 0.00540 0.00286 -0.00010 -0.00015 0.00028 111 15 H 1S -0.01756 -0.02617 -0.00350 -0.00291 -0.00244 112 2S -0.02617 -0.02202 -0.00186 -0.00112 -0.00268 113 3PX 0.00291 0.00112 -0.00010 -0.00025 0.00006 114 3PY 0.00350 0.00186 -0.00025 -0.00010 0.00008 115 3PZ -0.00244 -0.00268 -0.00008 -0.00006 0.00000 116 16 H 1S -0.01756 -0.02617 -0.00350 0.00244 0.00291 117 2S -0.02617 -0.02202 -0.00186 0.00268 0.00112 118 3PX 0.00291 0.00112 -0.00010 -0.00006 0.00025 119 3PY 0.00244 0.00268 0.00008 0.00000 -0.00006 120 3PZ -0.00350 -0.00186 0.00025 0.00008 -0.00010 121 17 P 1S -0.00308 -0.00481 0.00029 -0.00001 0.00001 122 2S 0.01280 0.01784 -0.00122 0.00036 -0.00036 123 2PX -0.00928 -0.00790 0.00097 -0.00047 0.00047 124 2PY 0.00764 0.01920 -0.00107 0.00072 -0.00078 125 2PZ -0.00764 -0.01920 0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03347 0.00308 -0.00118 0.00118 127 3PX 0.02281 0.01868 -0.00240 0.00134 -0.00134 128 3PY -0.02444 -0.04202 0.00350 -0.00241 0.00289 129 3PZ 0.02444 0.04202 -0.00350 0.00289 -0.00241 130 4S -0.02598 -0.01636 0.00179 0.00046 -0.00046 131 4PX 0.03962 0.02698 -0.00080 -0.00088 0.00088 132 4PY 0.00502 0.00237 0.00097 0.00015 0.00102 133 4PZ -0.00502 -0.00237 -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 -0.01318 -0.00840 -0.00018 0.00069 -0.00069 111 112 113 114 115 111 15 H 1S 0.20912 112 2S 0.13572 0.09547 113 3PX 0.00540 0.00286 0.00028 114 3PY 0.00414 0.00236 0.00010 0.00026 115 3PZ 0.00540 0.00286 0.00015 0.00010 0.00028 116 16 H 1S -0.01756 -0.02617 -0.00244 0.00350 0.00291 117 2S -0.02617 -0.02202 -0.00268 0.00186 0.00112 118 3PX -0.00244 -0.00268 0.00000 0.00008 0.00006 119 3PY -0.00291 -0.00112 -0.00006 -0.00010 -0.00025 120 3PZ -0.00350 -0.00186 -0.00008 -0.00025 -0.00010 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00029 0.00001 122 2S 0.01280 0.01784 -0.00036 0.00122 -0.00036 123 2PX -0.00764 -0.01920 0.00072 -0.00107 0.00078 124 2PY 0.00928 0.00790 -0.00047 0.00097 -0.00047 125 2PZ -0.00764 -0.01920 0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03347 0.00118 -0.00308 0.00118 127 3PX 0.02444 0.04202 -0.00241 0.00350 -0.00289 128 3PY -0.02281 -0.01868 0.00134 -0.00240 0.00134 129 3PZ 0.02444 0.04202 -0.00289 0.00350 -0.00241 130 4S -0.02598 -0.01636 -0.00046 -0.00179 -0.00046 131 4PX -0.00502 -0.00237 0.00015 0.00097 -0.00102 132 4PY -0.03962 -0.02698 -0.00088 -0.00080 -0.00088 133 4PZ -0.00502 -0.00237 -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 0.01318 0.00840 0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01051 -0.00058 0.00033 -0.00014 116 117 118 119 120 116 16 H 1S 0.20912 117 2S 0.13572 0.09547 118 3PX 0.00540 0.00286 0.00028 119 3PY -0.00540 -0.00286 -0.00015 0.00028 120 3PZ -0.00414 -0.00236 -0.00010 0.00010 0.00026 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00001 0.00029 122 2S 0.01280 0.01784 -0.00036 0.00036 -0.00122 123 2PX -0.00764 -0.01920 0.00072 -0.00078 0.00107 124 2PY 0.00764 0.01920 -0.00078 0.00072 -0.00107 125 2PZ -0.00928 -0.00790 0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03347 0.00118 -0.00118 0.00308 127 3PX 0.02444 0.04202 -0.00241 0.00289 -0.00350 128 3PY -0.02444 -0.04202 0.00289 -0.00241 0.00350 129 3PZ 0.02281 0.01868 -0.00134 0.00134 -0.00240 130 4S -0.02598 -0.01636 -0.00046 0.00046 0.00179 131 4PX -0.00502 -0.00237 0.00015 0.00102 -0.00097 132 4PY 0.00502 0.00237 0.00102 0.00015 0.00097 133 4PZ 0.03962 0.02698 0.00088 -0.00088 -0.00080 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 -0.01318 -0.00840 -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 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.57564 2.28876 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 -0.25277 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.13837 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.13837 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13837 130 4S 0.04514 -0.15563 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.05616 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.05616 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05616 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 -0.02486 138 5XZ 0.00000 0.00000 0.00000 -0.02486 0.00000 139 5YZ 0.00000 0.00000 -0.02486 0.00000 0.00000 126 127 128 129 130 126 3S 0.91136 127 3PX 0.00000 0.51059 128 3PY 0.00000 0.00000 0.51059 129 3PZ 0.00000 0.00000 0.00000 0.51059 130 4S 0.23869 0.00000 0.00000 0.00000 0.08897 131 4PX 0.00000 0.08844 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.08844 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.08844 0.00000 134 5XX -0.01162 0.00000 0.00000 0.00000 -0.00201 135 5YY -0.01162 0.00000 0.00000 0.00000 -0.00201 136 5ZZ -0.01162 0.00000 0.00000 0.00000 -0.00201 137 5XY 0.00000 0.00000 0.00000 0.07020 0.00000 138 5XZ 0.00000 0.00000 0.07020 0.00000 0.00000 139 5YZ 0.00000 0.07020 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04375 132 4PY 0.00000 0.04375 133 4PZ 0.00000 0.00000 0.04375 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 -0.00063 0.00000 0.00000 138 5XZ 0.00000 -0.00063 0.00000 0.00000 0.00000 139 5YZ -0.00063 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00637 137 5XY 0.00000 0.01563 138 5XZ 0.00000 0.00000 0.01563 139 5YZ 0.00000 0.00000 0.00000 0.01563 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.01197 0.30134 3 2PX 0.00000 0.00000 0.39845 4 2PY 0.00000 0.00000 0.00000 0.39845 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39845 6 3S -0.03485 0.24173 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 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 0.02961 0.03240 0.03231 0.03231 17 2S -0.00127 0.01608 0.01574 0.01750 0.01750 18 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 19 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 20 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 21 3 H 1S -0.00183 0.02961 0.03231 0.03240 0.03231 22 2S -0.00127 0.01608 0.01750 0.01574 0.01750 23 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 24 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 25 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 26 4 H 1S -0.00183 0.02961 0.03231 0.03231 0.03240 27 2S -0.00127 0.01608 0.01750 0.01750 0.01574 28 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 29 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 30 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 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 -0.00073 -0.00073 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 0.00000 -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 -0.00073 -0.00073 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 -0.00073 0.00000 -0.00073 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 -0.00007 0.00000 -0.00004 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 0.00004 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 -0.00007 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 0.00253 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00854 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00854 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00854 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 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 0.32711 7 3PX 0.00000 0.09280 8 3PY 0.00000 0.00000 0.09280 9 3PZ 0.00000 0.00000 0.00000 0.09280 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 0.03863 0.02335 0.02010 0.02010 0.00009 17 2S 0.01986 0.01713 0.01752 0.01752 0.00033 18 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 19 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 20 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 21 3 H 1S 0.03863 0.02010 0.02335 0.02010 -0.00088 22 2S 0.01986 0.01752 0.01713 0.01752 -0.00071 23 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 24 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 25 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 26 4 H 1S 0.03863 0.02010 0.02010 0.02335 -0.00088 27 2S 0.01986 0.01752 0.01752 0.01713 -0.00071 28 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 29 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 30 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 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 -0.00073 -0.00029 -0.00146 0.00000 0.00000 34 2PY -0.00073 -0.00146 -0.00029 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 36 3S -0.00137 -0.00252 -0.00252 0.00000 0.00000 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 0.00000 0.00002 0.00002 0.00000 0.00000 41 4YY 0.00000 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 0.00000 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 -0.00073 0.00000 -0.00029 -0.00146 0.00000 65 2PZ -0.00073 0.00000 -0.00146 -0.00029 0.00000 66 3S -0.00137 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 0.00000 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00000 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 -0.00073 -0.00029 0.00000 -0.00146 0.00000 94 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 95 2PZ -0.00073 -0.00146 0.00000 -0.00029 0.00000 96 3S -0.00137 -0.00252 0.00000 -0.00252 0.00000 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 0.00000 0.00002 0.00000 0.00002 0.00000 101 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 102 4ZZ 0.00000 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 0.00005 0.00001 -0.00026 0.00000 107 2S -0.00047 -0.00004 0.00007 -0.00096 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 111 15 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 112 2S 0.00044 0.00050 0.00007 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 -0.00026 0.00001 0.00005 0.00000 117 2S -0.00047 -0.00096 0.00007 -0.00004 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 -0.00057 -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 -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01750 0.00280 0.00280 0.00280 0.00021 131 4PX -0.00635 0.00247 0.00293 0.00293 -0.00014 132 4PY -0.00635 0.00293 0.00247 0.00293 0.00023 133 4PZ -0.00635 0.00293 0.00293 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 -0.00088 -0.00088 0.00130 0.00130 0.00136 17 2S -0.00071 -0.00071 0.00024 0.00024 0.00022 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 19 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 20 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 22 2S 0.00033 -0.00071 0.00024 0.00022 0.00024 23 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 25 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 27 2S -0.00071 0.00033 0.00022 0.00024 0.00024 28 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 30 3PZ -0.00003 0.00000 -0.00004 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 0.00000 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 0.00000 0.00000 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 0.00000 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 0.00021 0.00021 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 0.20912 17 2S 0.08934 0.09547 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 22 2S -0.00390 -0.00883 0.00013 0.00008 0.00000 23 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 27 2S -0.00390 -0.00883 0.00013 0.00000 0.00008 28 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00013 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 -0.00007 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 0.00000 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 -0.00001 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 0.00001 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00432 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 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 21 22 23 24 25 21 3 H 1S 0.20912 22 2S 0.08934 0.09547 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 26 4 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 27 2S -0.00390 -0.00883 0.00000 0.00013 0.00008 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00013 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 0.00000 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 -0.00003 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 0.00013 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00432 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 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 26 27 28 29 30 26 4 H 1S 0.20912 27 2S 0.08934 0.09547 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 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 0.00000 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 0.00006 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 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00432 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 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 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.01197 0.30134 33 2PX 0.00000 0.00000 0.39845 34 2PY 0.00000 0.00000 0.00000 0.39845 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39845 36 3S -0.03485 0.24173 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 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 0.02961 0.03231 0.03240 0.03231 47 2S -0.00127 0.01608 0.01750 0.01574 0.01750 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 0.02961 0.03231 0.03231 0.03240 52 2S -0.00127 0.01608 0.01750 0.01750 0.01574 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 0.02961 0.03240 0.03231 0.03231 57 2S -0.00127 0.01608 0.01574 0.01750 0.01750 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 -0.00001 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 -0.00073 0.00000 -0.00073 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 -0.00073 -0.00073 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 0.00004 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 -0.00007 -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 -0.00004 -0.00007 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 0.00253 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00854 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00854 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00854 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 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 0.32711 37 3PX 0.00000 0.09280 38 3PY 0.00000 0.00000 0.09280 39 3PZ 0.00000 0.00000 0.00000 0.09280 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 0.03863 0.02010 0.02335 0.02010 -0.00088 47 2S 0.01986 0.01752 0.01713 0.01752 -0.00071 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 0.03863 0.02010 0.02010 0.02335 -0.00088 52 2S 0.01986 0.01752 0.01752 0.01713 -0.00071 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 0.03863 0.02335 0.02010 0.02010 0.00009 57 2S 0.01986 0.01713 0.01752 0.01752 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 0.00001 0.00000 0.00001 0.00000 62 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 63 2PX -0.00073 -0.00029 0.00000 -0.00146 0.00000 64 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 65 2PZ -0.00073 -0.00146 0.00000 -0.00029 0.00000 66 3S -0.00137 -0.00252 0.00000 -0.00252 0.00000 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 0.00000 0.00002 0.00000 0.00002 0.00000 71 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ 0.00000 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 -0.00073 0.00000 -0.00029 -0.00146 0.00000 95 2PZ -0.00073 0.00000 -0.00146 -0.00029 0.00000 96 3S -0.00137 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 0.00000 0.00000 0.00002 0.00002 0.00000 102 4ZZ 0.00000 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 0.00002 0.00000 0.00003 0.00003 0.00000 107 2S 0.00044 0.00007 0.00050 0.00050 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 0.00001 0.00005 -0.00026 0.00000 112 2S -0.00047 0.00007 -0.00004 -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 -0.00009 0.00001 -0.00026 0.00005 0.00000 117 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00001 0.00000 -0.00001 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 -0.00057 -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 -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01750 0.00280 0.00280 0.00280 0.00021 131 4PX -0.00635 0.00247 0.00293 0.00293 -0.00014 132 4PY -0.00635 0.00293 0.00247 0.00293 0.00023 133 4PZ -0.00635 0.00293 0.00293 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 -0.00071 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 -0.00071 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 -0.00071 -0.00071 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 0.00000 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 0.00000 0.00000 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 0.00021 0.00021 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 0.20912 47 2S 0.08934 0.09547 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 -0.00883 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 -0.00883 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 0.00004 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 0.00000 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 0.00013 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00432 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 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 0.20912 52 2S 0.08934 0.09547 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 -0.00883 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 -0.00004 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 0.00000 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 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00432 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 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 0.20912 57 2S 0.08934 0.09547 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 -0.00007 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 -0.00003 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 0.00001 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00432 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 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 0.30134 63 2PX 0.00000 0.00000 0.39845 64 2PY 0.00000 0.00000 0.00000 0.39845 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39845 66 3S -0.03485 0.24173 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 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 0.02961 0.03240 0.03231 0.03231 77 2S -0.00127 0.01608 0.01574 0.01750 0.01750 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 0.02961 0.03231 0.03240 0.03231 82 2S -0.00127 0.01608 0.01750 0.01574 0.01750 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 0.02961 0.03231 0.03231 0.03240 87 2S -0.00127 0.01608 0.01750 0.01750 0.01574 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 -0.00073 -0.00073 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 -0.00007 -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 -0.00004 -0.00007 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 0.00004 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 0.00253 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00854 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00854 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00854 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 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 0.32711 67 3PX 0.00000 0.09280 68 3PY 0.00000 0.00000 0.09280 69 3PZ 0.00000 0.00000 0.00000 0.09280 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 0.03863 0.02335 0.02010 0.02010 0.00009 77 2S 0.01986 0.01713 0.01752 0.01752 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 0.03863 0.02010 0.02335 0.02010 -0.00088 82 2S 0.01986 0.01752 0.01713 0.01752 -0.00071 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 0.03863 0.02010 0.02010 0.02335 -0.00088 87 2S 0.01986 0.01752 0.01752 0.01713 -0.00071 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 -0.00073 -0.00029 -0.00146 0.00000 0.00000 94 2PY -0.00073 -0.00146 -0.00029 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 96 3S -0.00137 -0.00252 -0.00252 0.00000 0.00000 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 0.00000 0.00002 0.00002 0.00000 0.00000 101 4YY 0.00000 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 -0.00009 0.00005 -0.00026 0.00001 0.00000 107 2S -0.00047 -0.00004 -0.00096 0.00007 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 -0.00009 -0.00026 0.00005 0.00001 0.00000 112 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 113 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00002 0.00003 0.00003 0.00000 0.00000 117 2S 0.00044 0.00050 0.00050 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 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00057 -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 -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01750 0.00280 0.00280 0.00280 0.00021 131 4PX -0.00635 0.00247 0.00293 0.00293 -0.00014 132 4PY -0.00635 0.00293 0.00247 0.00293 0.00023 133 4PZ -0.00635 0.00293 0.00293 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 -0.00071 -0.00071 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 -0.00071 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 -0.00071 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 0.00000 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 0.00021 0.00021 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 0.20912 77 2S 0.08934 0.09547 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 -0.00883 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 -0.00883 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 -0.00001 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 0.00001 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00432 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 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 0.20912 82 2S 0.08934 0.09547 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 -0.00883 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 0.00006 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 0.00013 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00432 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 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 0.20912 87 2S 0.08934 0.09547 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 0.00000 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 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00432 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 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 0.30134 93 2PX 0.00000 0.00000 0.39845 94 2PY 0.00000 0.00000 0.00000 0.39845 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39845 96 3S -0.03485 0.24173 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10732 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10732 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10732 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 0.02961 0.03240 0.03231 0.03231 107 2S -0.00127 0.01608 0.01574 0.01750 0.01750 108 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 109 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 110 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 111 15 H 1S -0.00183 0.02961 0.03231 0.03240 0.03231 112 2S -0.00127 0.01608 0.01750 0.01574 0.01750 113 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 114 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 115 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 116 16 H 1S -0.00183 0.02961 0.03231 0.03231 0.03240 117 2S -0.00127 0.01608 0.01750 0.01750 0.01574 118 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 119 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 120 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 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 0.00253 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00854 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00854 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00854 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00760 0.00324 0.00324 0.00324 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 0.32711 97 3PX 0.00000 0.09280 98 3PY 0.00000 0.00000 0.09280 99 3PZ 0.00000 0.00000 0.00000 0.09280 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 0.03863 0.02335 0.02010 0.02010 0.00009 107 2S 0.01986 0.01713 0.01752 0.01752 0.00033 108 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 109 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 110 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 111 15 H 1S 0.03863 0.02010 0.02335 0.02010 -0.00088 112 2S 0.01986 0.01752 0.01713 0.01752 -0.00071 113 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 114 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 115 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 116 16 H 1S 0.03863 0.02010 0.02010 0.02335 -0.00088 117 2S 0.01986 0.01752 0.01752 0.01713 -0.00071 118 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 119 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 120 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00057 -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 -0.00030 0.00965 0.00965 0.00965 0.00019 127 3PX 0.01513 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01513 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01513 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01750 0.00280 0.00280 0.00280 0.00021 131 4PX -0.00635 0.00247 0.00293 0.00293 -0.00014 132 4PY -0.00635 0.00293 0.00247 0.00293 0.00023 133 4PZ -0.00635 0.00293 0.00293 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 -0.00088 0.00130 0.00130 0.00136 107 2S -0.00071 -0.00071 0.00024 0.00024 0.00022 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 112 2S 0.00033 -0.00071 0.00024 0.00022 0.00024 113 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 117 2S -0.00071 0.00033 0.00022 0.00024 0.00024 118 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 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 0.00021 0.00021 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 0.20912 107 2S 0.08934 0.09547 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00028 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 111 15 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 112 2S -0.00390 -0.00883 0.00013 0.00008 0.00000 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 117 2S -0.00390 -0.00883 0.00013 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00013 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00494 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00494 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00432 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00078 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 111 112 113 114 115 111 15 H 1S 0.20912 112 2S 0.08934 0.09547 113 3PX 0.00000 0.00000 0.00028 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 116 16 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 117 2S -0.00390 -0.00883 0.00000 0.00013 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00013 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00494 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00432 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00078 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00078 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 116 117 118 119 120 116 16 H 1S 0.20912 117 2S 0.08934 0.09547 118 3PX 0.00000 0.00000 0.00028 119 3PY 0.00000 0.00000 0.00000 0.00028 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 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 -0.00391 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00494 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00494 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00432 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00078 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 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14822 2.28876 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 -0.03935 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00412 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00412 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00412 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 0.91136 127 3PX 0.00000 0.51059 128 3PY 0.00000 0.00000 0.51059 129 3PZ 0.00000 0.00000 0.00000 0.51059 130 4S 0.20046 0.00000 0.00000 0.00000 0.08897 131 4PX 0.00000 0.05808 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05808 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05808 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 0.04375 132 4PY 0.00000 0.04375 133 4PZ 0.00000 0.00000 0.04375 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 0.01563 138 5XZ 0.00000 0.00000 0.01563 139 5YZ 0.00000 0.00000 0.00000 0.01563 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68073 3 2PX 0.71145 4 2PY 0.71145 5 2PZ 0.71145 6 3S 0.69089 7 3PX 0.34134 8 3PY 0.34134 9 3PZ 0.34134 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 0.51538 17 2S 0.27860 18 3PX 0.00399 19 3PY 0.00442 20 3PZ 0.00442 21 3 H 1S 0.51538 22 2S 0.27860 23 3PX 0.00442 24 3PY 0.00399 25 3PZ 0.00442 26 4 H 1S 0.51538 27 2S 0.27860 28 3PX 0.00442 29 3PY 0.00442 30 3PZ 0.00399 31 5 C 1S 1.99197 32 2S 0.68073 33 2PX 0.71145 34 2PY 0.71145 35 2PZ 0.71145 36 3S 0.69089 37 3PX 0.34134 38 3PY 0.34134 39 3PZ 0.34134 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 0.51538 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71145 64 2PY 0.71145 65 2PZ 0.71145 66 3S 0.69089 67 3PX 0.34134 68 3PY 0.34134 69 3PZ 0.34134 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 0.51538 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71145 94 2PY 0.71145 95 2PZ 0.71145 96 3S 0.69089 97 3PX 0.34134 98 3PY 0.34134 99 3PZ 0.34134 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 0.51538 107 2S 0.27860 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51538 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21038 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15053 131 4PX 0.13244 132 4PY 0.13244 133 4PZ 0.13244 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05757 138 5XZ 0.05757 139 5YZ 0.05757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135309 0.377534 0.377534 0.377534 -0.032221 -0.001794 2 H 0.377534 0.484087 -0.016333 -0.016333 -0.001794 0.000788 3 H 0.377534 -0.016333 0.484087 -0.016333 -0.001794 -0.000137 4 H 0.377534 -0.016333 -0.016333 0.484087 0.001668 0.000006 5 C -0.032221 -0.001794 -0.001794 0.001668 5.135309 0.377534 6 H -0.001794 0.000788 -0.000137 0.000006 0.377534 0.484087 7 H 0.001668 0.000006 0.000006 -0.000029 0.377534 -0.016333 8 H -0.001794 -0.000137 0.000788 0.000006 0.377534 -0.016333 9 C -0.032221 0.001668 -0.001794 -0.001794 -0.032221 0.001668 10 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 0.000006 11 H -0.001794 0.000006 -0.000137 0.000788 0.001668 -0.000029 12 H -0.001794 0.000006 0.000788 -0.000137 -0.001794 0.000006 13 C -0.032221 -0.001794 0.001668 -0.001794 -0.032221 -0.001794 14 H -0.001794 -0.000137 0.000006 0.000788 0.001668 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001794 -0.000137 16 H -0.001794 0.000788 0.000006 -0.000137 -0.001794 0.000788 17 P 0.344997 -0.021519 -0.021519 -0.021519 0.344997 -0.021519 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032221 0.001668 -0.001794 -0.001794 2 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 3 H 0.000006 0.000788 -0.001794 0.000006 -0.000137 0.000788 4 H -0.000029 0.000006 -0.001794 0.000006 0.000788 -0.000137 5 C 0.377534 0.377534 -0.032221 -0.001794 0.001668 -0.001794 6 H -0.016333 -0.016333 0.001668 0.000006 -0.000029 0.000006 7 H 0.484087 -0.016333 -0.001794 0.000788 0.000006 -0.000137 8 H -0.016333 0.484087 -0.001794 -0.000137 0.000006 0.000788 9 C -0.001794 -0.001794 5.135309 0.377534 0.377534 0.377534 10 H 0.000788 -0.000137 0.377534 0.484087 -0.016333 -0.016333 11 H 0.000006 0.000006 0.377534 -0.016333 0.484087 -0.016333 12 H -0.000137 0.000788 0.377534 -0.016333 -0.016333 0.484087 13 C -0.001794 0.001668 -0.032221 -0.001794 -0.001794 0.001668 14 H 0.000006 -0.000029 -0.001794 -0.000137 0.000788 0.000006 15 H 0.000788 0.000006 -0.001794 0.000788 -0.000137 0.000006 16 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021519 -0.021519 0.344997 -0.021519 -0.021519 -0.021519 13 14 15 16 17 1 C -0.032221 -0.001794 0.001668 -0.001794 0.344997 2 H -0.001794 -0.000137 0.000006 0.000788 -0.021519 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021519 4 H -0.001794 0.000788 0.000006 -0.000137 -0.021519 5 C -0.032221 0.001668 -0.001794 -0.001794 0.344997 6 H -0.001794 0.000006 -0.000137 0.000788 -0.021519 7 H -0.001794 0.000006 0.000788 -0.000137 -0.021519 8 H 0.001668 -0.000029 0.000006 0.000006 -0.021519 9 C -0.032221 -0.001794 -0.001794 0.001668 0.344997 10 H -0.001794 -0.000137 0.000788 0.000006 -0.021519 11 H -0.001794 0.000788 -0.000137 0.000006 -0.021519 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021519 13 C 5.135309 0.377534 0.377534 0.377534 0.344997 14 H 0.377534 0.484087 -0.016333 -0.016333 -0.021519 15 H 0.377534 -0.016333 0.484087 -0.016333 -0.021519 16 H 0.377534 -0.016333 -0.016333 0.484087 -0.021519 17 P 0.344997 -0.021519 -0.021519 -0.021519 13.154600 Mulliken charges: 1 1 C -0.510480 2 H 0.193191 3 H 0.193191 4 H 0.193191 5 C -0.510480 6 H 0.193191 7 H 0.193191 8 H 0.193191 9 C -0.510480 10 H 0.193191 11 H 0.193191 12 H 0.193191 13 C -0.510480 14 H 0.193191 15 H 0.193191 16 H 0.193191 17 P 0.723636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069091 5 C 0.069091 9 C 0.069091 13 C 0.069091 17 P 0.723636 APT charges: 1 1 C -0.269166 2 H 0.068638 3 H 0.068638 4 H 0.068638 5 C -0.269166 6 H 0.068638 7 H 0.068638 8 H 0.068638 9 C -0.269166 10 H 0.068638 11 H 0.068638 12 H 0.068638 13 C -0.269166 14 H 0.068638 15 H 0.068638 16 H 0.068638 17 P 1.253004 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063251 5 C -0.063251 9 C -0.063251 13 C -0.063251 17 P 1.253004 Electronic spatial extent (au): = 603.2150 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= -31.2702 YY= -31.2702 ZZ= -31.2702 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= 1.9562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9462 YYYY= -246.9462 ZZZZ= -246.9462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4486 XXZZ= -74.4486 YYZZ= -74.4486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626466904011D+02 E-N=-1.693509714783D+03 KE= 4.978521401344D+02 Symmetry A KE= 2.853341046126D+02 Symmetry B1 KE= 7.083934517394D+01 Symmetry B2 KE= 7.083934517394D+01 Symmetry B3 KE= 7.083934517394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342750 106.043709 2 (T2)--O -10.376197 15.881657 3 (T2)--O -10.376197 15.881657 4 (T2)--O -10.376197 15.881657 5 (A1)--O -10.376192 15.882464 6 (A1)--O -6.808166 15.682450 7 (T2)--O -4.969709 14.704869 8 (T2)--O -4.969709 14.704869 9 (T2)--O -4.969709 14.704869 10 (A1)--O -0.992673 1.498869 11 (T2)--O -0.890828 1.374079 12 (T2)--O -0.890828 1.374079 13 (T2)--O -0.890828 1.374079 14 (A1)--O -0.732858 1.628293 15 (T2)--O -0.633760 1.029133 16 (T2)--O -0.633760 1.029133 17 (T2)--O -0.633760 1.029133 18 (E)--O -0.602342 0.965633 19 (E)--O -0.602342 0.965633 20 (T1)--O -0.578860 1.048107 21 (T1)--O -0.578860 1.048107 22 (T1)--O -0.578860 1.048107 23 (T2)--O -0.539156 1.381827 24 (T2)--O -0.539156 1.381827 25 (T2)--O -0.539156 1.381827 26 (T2)--V -0.110084 1.504672 27 (T2)--V -0.110084 1.504672 28 (T2)--V -0.110084 1.504672 29 (A1)--V -0.101667 0.892915 30 (A1)--V -0.051274 2.725279 31 (E)--V -0.041167 0.829286 32 (E)--V -0.041167 0.829286 33 (T2)--V -0.038364 0.862649 34 (T2)--V -0.038364 0.862649 35 (T2)--V -0.038364 0.862649 36 (T2)--V 0.006249 1.143931 37 (T2)--V 0.006249 1.143931 38 (T2)--V 0.006249 1.143931 39 (T1)--V 0.025572 1.012077 40 (T1)--V 0.025572 1.012077 41 (T1)--V 0.025572 1.012077 42 (T2)--V 0.197325 1.951494 43 (T2)--V 0.197325 1.951494 44 (T2)--V 0.197325 1.951494 45 (E)--V 0.247488 1.735073 46 (E)--V 0.247488 1.735073 47 (A1)--V 0.296922 1.651339 48 (T2)--V 0.435561 1.925514 49 (T2)--V 0.435561 1.925514 50 (T2)--V 0.435561 1.925514 51 (T2)--V 0.467102 1.878162 52 (T2)--V 0.467102 1.878162 53 (T2)--V 0.467102 1.878162 54 (A1)--V 0.473630 1.859511 55 (E)--V 0.569698 1.891045 56 (E)--V 0.569698 1.891045 57 (T1)--V 0.576745 1.779732 58 (T1)--V 0.576745 1.779732 59 (T1)--V 0.576745 1.779732 60 (T2)--V 0.685400 2.265692 61 (T2)--V 0.685400 2.265692 62 (T2)--V 0.685400 2.265692 63 (T1)--V 0.697437 2.477226 64 (T1)--V 0.697437 2.477226 65 (T1)--V 0.697437 2.477226 66 (A1)--V 0.710895 2.551492 67 (T2)--V 0.715884 2.656836 68 (T2)--V 0.715884 2.656836 69 (T2)--V 0.715884 2.656836 70 (E)--V 0.741104 2.422080 71 (E)--V 0.741104 2.422080 72 (T2)--V 0.816130 2.751745 73 (T2)--V 0.816130 2.751745 74 (T2)--V 0.816130 2.751745 75 (T2)--V 1.095793 2.255037 76 (T2)--V 1.095793 2.255037 77 (T2)--V 1.095793 2.255037 78 (T1)--V 1.228338 2.454630 79 (T1)--V 1.228338 2.454630 80 (T1)--V 1.228338 2.454630 81 (A1)--V 1.238221 2.314480 82 (E)--V 1.307378 2.554217 83 (E)--V 1.307378 2.554217 84 (T2)--V 1.505947 2.729548 85 (T2)--V 1.505947 2.729548 86 (T2)--V 1.505947 2.729548 87 (A1)--V 1.750999 3.728523 88 (T1)--V 1.852039 2.841317 89 (T1)--V 1.852039 2.841317 90 (T1)--V 1.852039 2.841317 91 (A2)--V 1.853021 2.835361 92 (E)--V 1.873619 3.112738 93 (E)--V 1.873619 3.112738 94 (T2)--V 1.879469 3.196094 95 (T2)--V 1.879469 3.196094 96 (T2)--V 1.879469 3.196094 97 (T1)--V 1.932321 3.276242 98 (T1)--V 1.932321 3.276242 99 (T1)--V 1.932321 3.276242 100 (T2)--V 1.965350 3.591716 101 (T2)--V 1.965350 3.591716 102 (T2)--V 1.965350 3.591716 103 (T1)--V 2.147272 3.209613 104 (T1)--V 2.147272 3.209613 105 (T1)--V 2.147272 3.209613 106 (T2)--V 2.191631 3.328658 107 (T2)--V 2.191631 3.328658 108 (T2)--V 2.191631 3.328658 109 (E)--V 2.194697 3.379822 110 (E)--V 2.194697 3.379822 111 (A1)--V 2.418463 3.505868 112 (T2)--V 2.473925 3.538876 113 (T2)--V 2.473925 3.538876 114 (T2)--V 2.473925 3.538876 115 (E)--V 2.611372 3.783944 116 (E)--V 2.611372 3.783944 117 (T1)--V 2.653668 3.780499 118 (T1)--V 2.653668 3.780499 119 (T1)--V 2.653668 3.780499 120 (T2)--V 2.673720 3.825141 121 (T2)--V 2.673720 3.825141 122 (T2)--V 2.673720 3.825141 123 (A1)--V 2.958251 5.191954 124 (T2)--V 3.006688 4.925805 125 (T2)--V 3.006688 4.925805 126 (T2)--V 3.006688 4.925805 127 (T2)--V 3.224347 5.073215 128 (T2)--V 3.224347 5.073215 129 (T2)--V 3.224347 5.073215 130 (E)--V 3.243054 5.075891 131 (E)--V 3.243054 5.075891 132 (T1)--V 3.251232 5.055180 133 (T1)--V 3.251232 5.055180 134 (T1)--V 3.251232 5.055180 135 (A1)--V 3.349879 10.515163 136 (A1)--V 4.262541 9.986416 137 (T2)--V 4.273442 10.004695 138 (T2)--V 4.273442 10.004695 139 (T2)--V 4.273442 10.004695 Total kinetic energy from orbitals= 4.978521401344D+02 Exact polarizability: 60.539 0.000 60.539 0.000 0.000 60.539 Approx polarizability: 83.333 0.000 83.333 0.000 0.000 83.333 ******************************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]+ OPT_FREQ 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 -10.25537 2 C 1 S Val( 2S) 1.20602 -0.52906 3 C 1 S Ryd( 3S) 0.00142 1.00806 4 C 1 S Ryd( 4S) 0.00001 4.10822 5 C 1 px Val( 2p) 1.28182 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48981 7 C 1 py Val( 2p) 1.28182 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48981 9 C 1 pz Val( 2p) 1.28182 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48981 11 C 1 dxy Ryd( 3d) 0.00094 2.23926 12 C 1 dxz Ryd( 3d) 0.00094 2.23926 13 C 1 dyz Ryd( 3d) 0.00094 2.23926 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) 0.70122 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49632 18 H 2 px Ryd( 2p) 0.00014 2.35348 19 H 2 py Ryd( 2p) 0.00017 2.37099 20 H 2 pz Ryd( 2p) 0.00017 2.37099 21 H 3 S Val( 1S) 0.70122 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49632 23 H 3 px Ryd( 2p) 0.00017 2.37099 24 H 3 py Ryd( 2p) 0.00014 2.35348 25 H 3 pz Ryd( 2p) 0.00017 2.37099 26 H 4 S Val( 1S) 0.70122 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00017 2.37099 29 H 4 py Ryd( 2p) 0.00017 2.37099 30 H 4 pz Ryd( 2p) 0.00014 2.35348 31 C 5 S Cor( 1S) 1.99942 -10.25537 32 C 5 S Val( 2S) 1.20602 -0.52906 33 C 5 S Ryd( 3S) 0.00142 1.00806 34 C 5 S Ryd( 4S) 0.00001 4.10822 35 C 5 px Val( 2p) 1.28182 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48981 37 C 5 py Val( 2p) 1.28182 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48981 39 C 5 pz Val( 2p) 1.28182 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48981 41 C 5 dxy Ryd( 3d) 0.00094 2.23926 42 C 5 dxz Ryd( 3d) 0.00094 2.23926 43 C 5 dyz Ryd( 3d) 0.00094 2.23926 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) 0.70122 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00017 2.37099 49 H 6 py Ryd( 2p) 0.00014 2.35348 50 H 6 pz Ryd( 2p) 0.00017 2.37099 51 H 7 S Val( 1S) 0.70122 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49632 53 H 7 px Ryd( 2p) 0.00017 2.37099 54 H 7 py Ryd( 2p) 0.00017 2.37099 55 H 7 pz Ryd( 2p) 0.00014 2.35348 56 H 8 S Val( 1S) 0.70122 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49632 58 H 8 px Ryd( 2p) 0.00014 2.35348 59 H 8 py Ryd( 2p) 0.00017 2.37099 60 H 8 pz Ryd( 2p) 0.00017 2.37099 61 C 9 S Cor( 1S) 1.99942 -10.25537 62 C 9 S Val( 2S) 1.20602 -0.52906 63 C 9 S Ryd( 3S) 0.00142 1.00806 64 C 9 S Ryd( 4S) 0.00001 4.10822 65 C 9 px Val( 2p) 1.28182 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48981 67 C 9 py Val( 2p) 1.28182 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48981 69 C 9 pz Val( 2p) 1.28182 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48981 71 C 9 dxy Ryd( 3d) 0.00094 2.23926 72 C 9 dxz Ryd( 3d) 0.00094 2.23926 73 C 9 dyz Ryd( 3d) 0.00094 2.23926 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) 0.70122 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49632 78 H 10 px Ryd( 2p) 0.00014 2.35348 79 H 10 py Ryd( 2p) 0.00017 2.37099 80 H 10 pz Ryd( 2p) 0.00017 2.37099 81 H 11 S Val( 1S) 0.70122 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49632 83 H 11 px Ryd( 2p) 0.00017 2.37099 84 H 11 py Ryd( 2p) 0.00014 2.35348 85 H 11 pz Ryd( 2p) 0.00017 2.37099 86 H 12 S Val( 1S) 0.70122 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49632 88 H 12 px Ryd( 2p) 0.00017 2.37099 89 H 12 py Ryd( 2p) 0.00017 2.37099 90 H 12 pz Ryd( 2p) 0.00014 2.35348 91 C 13 S Cor( 1S) 1.99942 -10.25537 92 C 13 S Val( 2S) 1.20602 -0.52906 93 C 13 S Ryd( 3S) 0.00142 1.00806 94 C 13 S Ryd( 4S) 0.00001 4.10822 95 C 13 px Val( 2p) 1.28182 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48981 97 C 13 py Val( 2p) 1.28182 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48981 99 C 13 pz Val( 2p) 1.28182 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48981 101 C 13 dxy Ryd( 3d) 0.00094 2.23926 102 C 13 dxz Ryd( 3d) 0.00094 2.23926 103 C 13 dyz Ryd( 3d) 0.00094 2.23926 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) 0.70122 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49632 108 H 14 px Ryd( 2p) 0.00014 2.35348 109 H 14 py Ryd( 2p) 0.00017 2.37099 110 H 14 pz Ryd( 2p) 0.00017 2.37099 111 H 15 S Val( 1S) 0.70122 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49632 113 H 15 px Ryd( 2p) 0.00017 2.37099 114 H 15 py Ryd( 2p) 0.00014 2.35348 115 H 15 pz Ryd( 2p) 0.00017 2.37099 116 H 16 S Val( 1S) 0.70122 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49632 118 H 16 px Ryd( 2p) 0.00017 2.37099 119 H 16 py Ryd( 2p) 0.00017 2.37099 120 H 16 pz Ryd( 2p) 0.00014 2.35348 121 P 17 S Cor( 1S) 2.00000 -76.49199 122 P 17 S Cor( 2S) 1.99865 -7.46614 123 P 17 S Val( 3S) 1.03744 -0.56911 124 P 17 S Ryd( 4S) 0.00205 0.50149 125 P 17 S Ryd( 5S) 0.00000 3.25248 126 P 17 px Cor( 2p) 1.99983 -4.96010 127 P 17 px Val( 3p) 0.75058 -0.24762 128 P 17 px Ryd( 4p) 0.00055 0.22900 129 P 17 py Cor( 2p) 1.99983 -4.96010 130 P 17 py Val( 3p) 0.75058 -0.24762 131 P 17 py Ryd( 4p) 0.00055 0.22900 132 P 17 pz Cor( 2p) 1.99983 -4.96010 133 P 17 pz Val( 3p) 0.75058 -0.24762 134 P 17 pz Ryd( 4p) 0.00055 0.22900 135 P 17 dxy Ryd( 3d) 0.01132 0.87828 136 P 17 dxz Ryd( 3d) 0.01132 0.87828 137 P 17 dyz Ryd( 3d) 0.01132 0.87828 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65122 139 P 17 dz2 Ryd( 3d) 0.00448 0.65122 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 -1.05972 1.99942 5.05147 0.00883 7.05972 H 2 0.29774 0.00000 0.70122 0.00105 0.70226 H 3 0.29774 0.00000 0.70122 0.00105 0.70226 H 4 0.29774 0.00000 0.70122 0.00105 0.70226 C 5 -1.05972 1.99942 5.05147 0.00883 7.05972 H 6 0.29774 0.00000 0.70122 0.00105 0.70226 H 7 0.29774 0.00000 0.70122 0.00105 0.70226 H 8 0.29774 0.00000 0.70122 0.00105 0.70226 C 9 -1.05972 1.99942 5.05147 0.00883 7.05972 H 10 0.29774 0.00000 0.70122 0.00105 0.70226 H 11 0.29774 0.00000 0.70122 0.00105 0.70226 H 12 0.29774 0.00000 0.70122 0.00105 0.70226 C 13 -1.05972 1.99942 5.05147 0.00883 7.05972 H 14 0.29774 0.00000 0.70122 0.00105 0.70226 H 15 0.29774 0.00000 0.70122 0.00105 0.70226 H 16 0.29774 0.00000 0.70122 0.00105 0.70226 P 17 1.66606 9.99814 3.28917 0.04663 13.33394 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 0.1890% 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 49.72320 0.27680 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 17.99581 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05030 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98029) BD ( 1) C 1 - P 17 ( 59.56%) 0.7717* C 1 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 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. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98029) BD ( 1) C 5 - P 17 ( 59.56%) 0.7717* C 5 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 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. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98029) BD ( 1) C 9 - P 17 ( 59.56%) 0.7717* C 9 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -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. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98029) BD ( 1) C 13 - P 17 ( 59.56%) 0.7717* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -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( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 0.0107 0.3466 0.0107 0.3466 0.0107 0.3466 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1436 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1436 29. (0.00016) RY*( 4) C 1 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2578 0.2578 0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 -0.0992 -0.0992 37. (0.00007) RY*( 2) H 2 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.1679 -0.0992 41. (0.00007) RY*( 2) H 3 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.0992 -0.1679 45. (0.00007) RY*( 2) H 4 s( 4.61%)p20.70( 95.39%) 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 -0.0107 -0.3466 -0.0107 -0.3466 0.0107 0.3466 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1436 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1436 51. (0.00016) RY*( 4) C 5 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2578 -0.2578 -0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.1679 -0.0992 59. (0.00007) RY*( 2) H 6 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.0992 -0.1679 63. (0.00007) RY*( 2) H 7 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 0.0992 -0.0992 67. (0.00007) RY*( 2) H 8 s( 4.61%)p20.70( 95.39%) 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 0.0107 0.3466 -0.0107 -0.3466 -0.0107 -0.3466 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1436 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1436 73. (0.00016) RY*( 4) C 9 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2578 -0.2578 0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 0.0992 0.0992 81. (0.00007) RY*( 2) H 10 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.1679 0.0992 85. (0.00007) RY*( 2) H 11 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.0992 0.1679 89. (0.00007) RY*( 2) H 12 s( 4.61%)p20.70( 95.39%) 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 -0.0107 -0.3466 0.0107 0.3466 -0.0107 -0.3466 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 0.1754 0.1436 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1436 95. (0.00016) RY*( 4) C 13 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2578 0.2578 -0.2578 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( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 -0.0992 0.0992 103. (0.00007) RY*( 2) H 14 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.1679 0.0992 107. (0.00007) RY*( 2) H 15 s( 4.61%)p20.70( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.0992 0.1679 111. (0.00007) RY*( 2) H 16 s( 4.61%)p20.70( 95.39%) 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. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 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 -0.1210 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 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. (0.00205) 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( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1205 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1205 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1205 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%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 0.4990 -0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 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. (0.04347) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 -0.4990 0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -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. (0.04347) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 0.4990 -0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04347) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 -0.4990 0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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 54.5 134.6 54.0 133.4 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.4 54.0 316.6 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 124.9 45.0 123.8 45.0 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.4 126.0 226.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.6 126.0 43.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 315.0 56.2 315.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.4 126.0 46.6 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.6 126.0 223.4 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 55.1 135.0 56.2 135.0 1.1 -- -- -- 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - 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 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 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 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - 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 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 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 1.98385 -0.69153 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69153 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69153 131(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78584 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69153 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69153 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69153 139(v) 8. BD ( 1) C 5 - P 17 1.98029 -0.78584 127(g),135(g),139(g),126(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69153 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69153 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69153 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78584 127(g),131(g),139(g),124(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69153 131(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69153 127(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69153 135(v) 16. BD ( 1) C 13 - P 17 1.98029 -0.78584 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25535 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25535 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25535 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25535 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49199 22. CR ( 2) P 17 1.99865 -7.46589 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96010 24. CR ( 4) P 17 1.99983 -4.96010 25. CR ( 5) P 17 1.99983 -4.96010 26. RY*( 1) C 1 0.00114 0.96572 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83750 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03306 32. RY*( 7) C 1 0.00001 2.04841 33. RY*( 8) C 1 0.00001 2.05946 34. RY*( 9) C 1 0.00001 1.74780 35. RY*( 10) C 1 0.00001 1.74776 36. RY*( 1) H 2 0.00059 0.56915 37. RY*( 2) H 2 0.00007 2.06227 38. RY*( 3) H 2 0.00005 2.14033 39. RY*( 4) H 2 0.00000 2.81530 40. RY*( 1) H 3 0.00059 0.56915 41. RY*( 2) H 3 0.00007 2.06227 42. RY*( 3) H 3 0.00005 2.14033 43. RY*( 4) H 3 0.00000 2.81530 44. RY*( 1) H 4 0.00059 0.56915 45. RY*( 2) H 4 0.00007 2.06227 46. RY*( 3) H 4 0.00005 2.14033 47. RY*( 4) H 4 0.00000 2.81530 48. RY*( 1) C 5 0.00114 0.96572 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83750 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03306 54. RY*( 7) C 5 0.00001 2.04841 55. RY*( 8) C 5 0.00001 2.05946 56. RY*( 9) C 5 0.00001 1.74780 57. RY*( 10) C 5 0.00001 1.74776 58. RY*( 1) H 6 0.00059 0.56915 59. RY*( 2) H 6 0.00007 2.06227 60. RY*( 3) H 6 0.00005 2.14033 61. RY*( 4) H 6 0.00000 2.81530 62. RY*( 1) H 7 0.00059 0.56915 63. RY*( 2) H 7 0.00007 2.06227 64. RY*( 3) H 7 0.00005 2.14033 65. RY*( 4) H 7 0.00000 2.81530 66. RY*( 1) H 8 0.00059 0.56915 67. RY*( 2) H 8 0.00007 2.06227 68. RY*( 3) H 8 0.00005 2.14033 69. RY*( 4) H 8 0.00000 2.81530 70. RY*( 1) C 9 0.00114 0.96572 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83750 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03306 76. RY*( 7) C 9 0.00001 2.04841 77. RY*( 8) C 9 0.00001 2.05946 78. RY*( 9) C 9 0.00001 1.74780 79. RY*( 10) C 9 0.00001 1.74776 80. RY*( 1) H 10 0.00059 0.56915 81. RY*( 2) H 10 0.00007 2.06227 82. RY*( 3) H 10 0.00005 2.14033 83. RY*( 4) H 10 0.00000 2.81530 84. RY*( 1) H 11 0.00059 0.56915 85. RY*( 2) H 11 0.00007 2.06227 86. RY*( 3) H 11 0.00005 2.14033 87. RY*( 4) H 11 0.00000 2.81530 88. RY*( 1) H 12 0.00059 0.56915 89. RY*( 2) H 12 0.00007 2.06227 90. RY*( 3) H 12 0.00005 2.14033 91. RY*( 4) H 12 0.00000 2.81530 92. RY*( 1) C 13 0.00114 0.96572 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83750 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03306 98. RY*( 7) C 13 0.00001 2.04841 99. RY*( 8) C 13 0.00001 2.05946 100. RY*( 9) C 13 0.00001 1.74780 101. RY*( 10) C 13 0.00001 1.74776 102. RY*( 1) H 14 0.00059 0.56915 103. RY*( 2) H 14 0.00007 2.06227 104. RY*( 3) H 14 0.00005 2.14033 105. RY*( 4) H 14 0.00000 2.81530 106. RY*( 1) H 15 0.00059 0.56915 107. RY*( 2) H 15 0.00007 2.06227 108. RY*( 3) H 15 0.00005 2.14033 109. RY*( 4) H 15 0.00000 2.81530 110. RY*( 1) H 16 0.00059 0.56915 111. RY*( 2) H 16 0.00007 2.06227 112. RY*( 3) H 16 0.00005 2.14033 113. RY*( 4) H 16 0.00000 2.81530 114. RY*( 1) P 17 0.00545 0.85505 115. RY*( 2) P 17 0.00545 0.85505 116. RY*( 3) P 17 0.00545 0.85505 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00205 0.50122 120. RY*( 7) P 17 0.00048 0.22994 121. RY*( 8) P 17 0.00048 0.22994 122. RY*( 9) P 17 0.00048 0.22994 123. RY*( 10) P 17 0.00000 3.25248 124. BD*( 1) C 1 - H 2 0.00439 0.27754 125. BD*( 1) C 1 - H 3 0.00439 0.27754 126. BD*( 1) C 1 - H 4 0.00439 0.27754 127. BD*( 1) C 1 - P 17 0.04347 0.03188 128. BD*( 1) C 5 - H 6 0.00439 0.27754 129. BD*( 1) C 5 - H 7 0.00439 0.27754 130. BD*( 1) C 5 - H 8 0.00439 0.27754 131. BD*( 1) C 5 - P 17 0.04347 0.03188 132. BD*( 1) C 9 - H 10 0.00439 0.27754 133. BD*( 1) C 9 - H 11 0.00439 0.27754 134. BD*( 1) C 9 - H 12 0.00439 0.27754 135. BD*( 1) C 9 - P 17 0.04347 0.03188 136. BD*( 1) C 13 - H 14 0.00439 0.27754 137. BD*( 1) C 13 - H 15 0.00439 0.27754 138. BD*( 1) C 13 - H 16 0.00439 0.27754 139. BD*( 1) C 13 - P 17 0.04347 0.03188 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05030 ( 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 --- -0.0042 -0.0041 -0.0017 51.6355 51.6355 51.6355 Low frequencies --- 188.7480 213.6021 213.6021 Diagonal vibrational polarizability: 3.5353055 3.5353054 3.5353054 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 -- 188.7480 213.5279 213.5279 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0212 0.0275 0.0275 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 0.00 0.01 -0.01 -0.02 0.01 0.01 2 1 0.00 -0.20 0.20 0.00 0.30 -0.30 -0.04 -0.02 0.02 3 1 0.20 0.00 -0.20 -0.28 0.02 0.28 0.00 0.02 0.00 4 1 -0.20 0.20 0.00 0.28 -0.28 -0.02 -0.04 0.04 0.02 5 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 6 1 -0.20 0.00 -0.20 0.04 -0.02 0.04 0.28 -0.02 0.28 7 1 0.20 -0.20 0.00 0.00 0.00 0.02 -0.28 0.28 -0.02 8 1 0.00 0.20 0.20 0.04 -0.02 -0.02 0.00 -0.30 -0.30 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 10 1 0.00 0.20 -0.20 0.00 0.30 -0.30 0.04 -0.02 0.02 11 1 0.20 0.00 0.20 0.28 0.02 0.28 0.00 0.02 0.00 12 1 -0.20 -0.20 0.00 -0.28 -0.28 -0.02 0.04 0.04 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 14 1 0.00 -0.20 -0.20 -0.04 -0.02 -0.02 0.00 -0.30 -0.30 15 1 -0.20 0.00 0.20 -0.04 -0.02 0.04 -0.28 -0.02 0.28 16 1 0.20 0.20 0.00 0.00 0.00 0.02 0.28 0.28 -0.02 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 -- 213.5279 226.9606 226.9606 Red. masses -- 1.0255 2.3543 2.3543 Frc consts -- 0.0275 0.0715 0.0715 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.18 -0.18 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.18 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.19 0.19 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.21 0.03 -0.22 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.21 0.22 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 15 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 16 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 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 -- 270.1476 270.1476 270.1476 Red. masses -- 2.4748 2.4748 2.4748 Frc consts -- 0.1064 0.1064 0.1064 IR Inten -- 1.8113 1.8113 1.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.09 0.01 -0.18 0.19 3 1 0.06 -0.19 -0.20 0.15 -0.04 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.05 -0.05 0.14 -0.05 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.18 0.20 -0.14 -0.32 -0.04 0.14 -0.05 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.15 -0.04 0.03 8 1 0.25 0.00 0.01 0.00 -0.19 -0.18 0.27 0.09 -0.10 9 6 0.06 0.10 0.10 -0.14 0.04 0.03 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.27 0.10 0.09 -0.01 -0.18 0.19 11 1 0.06 0.19 0.20 -0.14 -0.03 -0.04 0.14 -0.31 0.04 12 1 0.06 0.20 0.19 -0.14 -0.03 -0.04 -0.14 -0.05 0.31 13 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.09 -0.10 15 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.05 0.04 16 1 0.06 0.20 -0.18 -0.13 -0.04 -0.32 -0.15 -0.04 0.03 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.5276 759.6778 759.6778 Red. masses -- 3.8989 3.6204 3.6204 Frc consts -- 0.8647 1.2310 1.2310 IR Inten -- 0.0000 4.4015 4.4015 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.03 -0.03 -0.03 0.19 0.19 0.19 2 1 0.14 0.14 0.14 -0.22 -0.16 -0.16 0.17 0.18 0.18 3 1 0.14 0.14 0.14 0.00 0.09 0.12 0.19 0.19 0.20 4 1 0.14 0.14 0.14 0.01 0.12 0.10 0.19 0.20 0.20 5 6 -0.15 -0.15 0.15 -0.07 -0.13 0.09 0.04 0.03 -0.09 6 1 -0.14 -0.14 0.14 0.00 0.08 -0.04 0.18 0.16 -0.08 7 1 -0.14 -0.14 0.14 -0.17 -0.05 0.12 -0.09 -0.08 0.15 8 1 -0.14 -0.14 0.14 -0.24 -0.16 0.23 0.15 0.18 -0.06 9 6 0.15 -0.15 -0.15 -0.16 0.18 0.18 -0.11 0.05 0.05 10 1 0.14 -0.14 -0.14 -0.25 0.23 0.23 0.13 -0.06 -0.06 11 1 0.14 -0.14 -0.14 -0.17 0.13 0.12 -0.08 0.17 0.19 12 1 0.14 -0.14 -0.14 -0.17 0.13 0.13 -0.09 0.20 0.17 13 6 -0.15 0.15 -0.15 -0.06 0.09 -0.12 0.04 -0.10 0.04 14 1 -0.14 0.14 -0.14 -0.24 0.23 -0.16 0.15 -0.07 0.18 15 1 -0.14 0.14 -0.14 -0.17 0.11 -0.05 -0.08 0.14 -0.07 16 1 -0.14 0.14 -0.14 0.00 -0.05 0.08 0.19 -0.08 0.17 17 15 0.00 0.00 0.00 0.15 -0.07 -0.07 -0.09 -0.11 -0.11 13 14 15 T2 T1 T1 Frequencies -- 759.6778 831.0181 831.0181 Red. masses -- 3.6204 1.1716 1.1716 Frc consts -- 1.2310 0.4767 0.4767 IR Inten -- 4.4015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 0.00 -0.03 0.03 -0.06 0.03 0.03 2 1 0.00 -0.07 0.07 -0.02 0.05 -0.09 0.34 0.23 0.21 3 1 -0.16 -0.19 -0.10 0.15 0.18 0.09 0.01 -0.16 -0.22 4 1 0.16 0.09 0.18 -0.15 -0.05 -0.16 -0.01 -0.23 -0.18 5 6 -0.18 -0.14 0.14 -0.06 0.03 -0.03 0.00 -0.03 -0.03 6 1 -0.17 -0.22 0.23 -0.01 -0.18 0.23 0.15 0.16 -0.06 7 1 -0.16 -0.23 0.21 0.01 -0.22 0.16 -0.15 -0.09 0.18 8 1 -0.03 -0.07 0.07 0.34 0.21 -0.23 0.02 0.09 0.06 9 6 0.00 0.03 -0.04 0.00 -0.03 0.03 0.06 0.03 0.03 10 1 0.00 -0.07 0.07 0.02 0.06 -0.09 -0.34 0.23 0.22 11 1 0.16 -0.19 -0.10 -0.15 0.18 0.09 -0.01 -0.16 -0.22 12 1 -0.16 0.09 0.18 0.15 -0.06 -0.16 0.01 -0.23 -0.18 13 6 0.18 -0.14 0.14 0.06 0.03 -0.03 0.00 -0.03 -0.03 14 1 0.03 -0.07 0.07 -0.34 0.22 -0.23 -0.02 0.09 0.05 15 1 0.17 -0.22 0.23 0.01 -0.18 0.23 -0.15 0.16 -0.05 16 1 0.16 -0.23 0.21 -0.01 -0.22 0.16 0.15 -0.09 0.18 17 15 0.00 0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 831.0181 977.5339 977.5339 Red. masses -- 1.1716 1.2959 1.2959 Frc consts -- 0.4767 0.7296 0.7296 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 0.11 -0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 0.21 0.24 -0.10 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 0.11 0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 0.07 0.03 0.03 10 1 0.00 -0.11 0.10 0.00 0.10 -0.10 -0.26 0.19 0.19 11 1 0.21 -0.24 -0.10 -0.22 0.23 0.11 0.01 -0.13 -0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 14 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 15 1 0.21 -0.24 0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 16 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 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 -- 1013.6266 1013.6266 1013.6266 Red. masses -- 1.5940 1.5940 1.5940 Frc consts -- 0.9649 0.9649 0.9649 IR Inten -- 77.2642 77.2642 77.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.04 -0.03 -0.01 0.03 0.03 2 1 0.02 0.16 -0.12 -0.28 -0.19 -0.21 0.14 0.10 0.10 3 1 0.27 0.25 0.11 0.02 0.18 0.24 0.02 -0.02 -0.05 4 1 -0.27 -0.14 -0.28 -0.02 0.22 0.14 0.04 -0.05 -0.01 5 6 0.03 -0.03 0.04 0.08 -0.04 0.00 0.02 0.06 0.07 6 1 -0.04 0.04 -0.09 0.08 0.22 -0.24 -0.25 -0.22 0.06 7 1 -0.02 0.10 -0.06 -0.07 0.17 -0.07 0.26 0.18 -0.30 8 1 -0.19 -0.15 0.14 -0.24 -0.13 0.21 -0.06 -0.18 -0.09 9 6 0.00 -0.07 0.07 0.07 0.01 0.02 0.05 0.05 0.04 10 1 0.01 0.14 -0.15 -0.16 0.13 0.11 -0.26 0.19 0.20 11 1 -0.27 0.27 0.13 0.00 -0.10 -0.16 -0.02 -0.10 -0.17 12 1 0.26 -0.12 -0.26 0.04 -0.18 -0.15 -0.03 -0.16 -0.09 13 6 -0.04 -0.04 0.04 0.07 0.00 -0.04 0.02 0.08 0.06 14 1 0.22 -0.17 0.16 -0.20 0.19 -0.11 -0.07 -0.09 -0.19 15 1 0.04 0.06 -0.12 -0.06 -0.06 0.16 0.26 -0.30 0.18 16 1 0.02 0.13 -0.08 0.09 -0.23 0.21 -0.25 0.06 -0.21 17 15 0.01 0.06 -0.07 -0.09 0.02 0.01 -0.03 -0.07 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.1156 1364.1156 1364.1156 Red. masses -- 1.2024 1.2024 1.2024 Frc consts -- 1.3183 1.3183 1.3183 IR Inten -- 20.9437 20.9437 20.9437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.04 0.05 0.04 -0.05 -0.04 -0.04 2 1 0.17 0.06 0.08 -0.28 -0.13 -0.11 0.27 0.12 0.12 3 1 0.06 0.17 0.09 -0.12 -0.28 -0.13 0.12 0.27 0.10 4 1 0.07 0.08 0.16 -0.11 -0.13 -0.28 0.13 0.10 0.27 5 6 0.05 0.05 -0.05 0.03 0.04 -0.03 -0.03 -0.03 0.03 6 1 -0.12 -0.31 0.14 -0.10 -0.22 0.09 0.09 0.19 -0.06 7 1 -0.14 -0.14 0.31 -0.08 -0.10 0.22 0.09 0.07 -0.19 8 1 -0.31 -0.12 0.14 -0.22 -0.11 0.08 0.18 0.08 -0.08 9 6 0.04 -0.04 -0.04 -0.04 0.04 0.04 -0.04 0.03 0.03 10 1 -0.25 0.09 0.12 0.27 -0.12 -0.10 0.21 -0.10 -0.09 11 1 -0.10 0.25 0.12 0.12 -0.26 -0.12 0.11 -0.21 -0.08 12 1 -0.11 0.11 0.25 0.10 -0.13 -0.27 0.10 -0.08 -0.21 13 6 -0.03 0.03 -0.04 -0.03 0.04 -0.03 -0.05 0.04 -0.05 14 1 0.23 -0.09 0.11 0.20 -0.10 0.07 0.29 -0.13 0.13 15 1 0.08 -0.23 0.11 0.09 -0.20 0.09 0.14 -0.30 0.12 16 1 0.10 -0.10 0.22 0.07 -0.10 0.20 0.14 -0.11 0.29 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 -- 1386.1621 1456.7153 1456.7153 Red. masses -- 1.1856 1.0483 1.0483 Frc consts -- 1.3422 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 -0.02 0.00 0.02 2 1 -0.24 -0.11 -0.11 -0.16 -0.17 0.05 -0.12 0.10 -0.19 3 1 -0.11 -0.24 -0.11 0.22 0.14 -0.11 0.23 -0.02 -0.24 4 1 -0.11 -0.11 -0.24 0.28 -0.26 0.02 0.14 -0.04 0.14 5 6 -0.04 -0.04 0.04 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 0.11 0.24 -0.11 -0.14 -0.14 -0.04 0.28 0.02 0.26 7 1 0.11 0.11 -0.24 -0.23 0.24 -0.02 0.22 -0.11 -0.14 8 1 0.24 0.11 -0.11 0.12 0.19 0.10 -0.16 0.05 0.17 9 6 0.04 -0.04 -0.04 0.02 0.02 0.00 0.02 0.00 0.02 10 1 -0.24 0.11 0.11 0.16 -0.17 0.05 0.12 0.10 -0.19 11 1 -0.11 0.24 0.11 -0.22 0.14 -0.11 -0.23 -0.02 -0.24 12 1 -0.11 0.11 0.24 -0.28 -0.26 0.02 -0.14 -0.04 0.14 13 6 -0.04 0.04 -0.04 -0.02 -0.02 0.00 0.02 0.00 -0.02 14 1 0.24 -0.11 0.11 -0.12 0.19 0.10 0.16 0.05 0.17 15 1 0.11 -0.24 0.11 0.14 -0.14 -0.04 -0.28 0.02 0.26 16 1 0.11 -0.11 0.24 0.23 0.24 -0.02 -0.22 -0.11 -0.14 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 -- 1456.7153 1463.6627 1463.6627 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 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 0.25 -0.25 -0.17 -0.07 -0.07 3 1 -0.07 0.14 0.18 0.07 -0.15 -0.19 0.25 0.08 -0.19 4 1 0.08 -0.18 -0.14 -0.07 0.18 0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 0.02 0.02 0.02 -0.01 0.01 6 1 -0.07 0.14 -0.18 -0.07 0.15 -0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 0.07 -0.18 0.15 -0.25 0.19 0.08 8 1 0.00 -0.26 -0.26 0.00 -0.25 -0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.00 0.26 -0.26 0.00 -0.25 0.25 -0.17 0.07 0.07 11 1 -0.08 -0.14 -0.18 0.07 0.15 0.19 0.25 -0.08 0.19 12 1 0.07 0.18 0.14 -0.07 -0.18 -0.15 0.25 0.19 -0.08 13 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.00 0.26 0.26 0.00 0.25 0.25 0.17 -0.07 0.07 15 1 -0.07 -0.14 0.18 -0.07 -0.15 0.19 -0.25 0.08 0.19 16 1 0.07 0.18 -0.14 0.07 0.18 -0.15 -0.25 -0.19 -0.08 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 -- 1481.9261 1481.9261 1481.9261 Red. masses -- 1.0408 1.0408 1.0408 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4276 25.4276 25.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 2 1 0.00 -0.31 0.31 0.12 0.05 0.05 0.18 0.07 0.07 3 1 -0.08 0.18 0.23 -0.20 -0.08 0.13 -0.24 -0.07 0.18 4 1 0.08 -0.23 -0.18 -0.20 0.14 -0.08 -0.24 0.18 -0.07 5 6 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.19 0.07 0.13 0.06 -0.19 0.22 -0.25 -0.07 -0.20 7 1 0.18 -0.12 -0.08 -0.10 0.24 -0.18 -0.24 0.17 0.09 8 1 -0.11 -0.04 0.05 0.01 0.31 0.30 0.18 0.06 -0.09 9 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 10 1 0.00 -0.31 0.31 -0.10 0.04 0.04 0.19 -0.08 -0.08 11 1 0.08 0.18 0.23 0.17 -0.07 0.11 -0.26 0.08 -0.19 12 1 -0.08 -0.23 -0.18 0.17 0.11 -0.07 -0.26 -0.19 0.08 13 6 0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.11 -0.04 0.05 0.01 0.30 0.31 0.18 -0.09 0.06 15 1 -0.18 0.07 0.12 -0.09 -0.18 0.24 -0.24 0.09 0.17 16 1 -0.18 -0.12 -0.08 0.07 0.22 -0.19 -0.25 -0.20 -0.07 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.9972 3063.9972 3063.9972 Red. masses -- 1.0329 1.0329 1.0329 Frc consts -- 5.7135 5.7135 5.7135 IR Inten -- 4.8337 4.8337 4.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.16 0.15 0.15 -0.25 0.24 0.24 -0.01 0.01 0.01 3 1 0.15 -0.15 0.15 0.24 -0.25 0.24 0.01 -0.01 0.01 4 1 0.15 0.15 -0.15 0.24 0.24 -0.25 0.01 0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.02 -0.02 -0.02 -0.23 0.24 0.23 7 1 0.17 0.17 0.17 0.01 0.01 0.01 -0.23 -0.23 -0.24 8 1 -0.18 0.17 -0.17 -0.02 0.01 -0.01 0.23 -0.23 0.23 9 6 -0.01 0.02 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.19 -0.18 -0.18 0.23 0.22 0.22 0.00 0.00 0.00 11 1 0.18 0.18 -0.18 -0.22 -0.23 0.22 0.00 0.00 0.00 12 1 0.18 -0.18 0.18 -0.22 0.22 -0.23 0.00 0.00 0.00 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.17 -0.16 0.16 0.00 0.00 0.00 -0.24 -0.24 0.24 15 1 0.16 0.16 0.16 0.00 0.00 0.00 0.24 0.24 0.24 16 1 0.16 -0.16 -0.16 0.01 -0.01 -0.01 0.24 -0.24 -0.24 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 -- 3065.7036 3158.2362 3158.2362 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7213 6.4993 6.4993 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 0.17 -0.17 -0.17 0.00 0.01 -0.01 -0.23 0.24 0.24 3 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 4 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 7 1 0.17 0.17 0.17 0.21 0.20 0.20 0.11 0.12 0.12 8 1 -0.17 0.17 -0.17 0.00 -0.01 -0.01 0.23 -0.24 0.24 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 0.17 0.17 0.17 0.00 -0.01 0.01 -0.23 -0.24 -0.24 11 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 12 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 -0.17 -0.17 0.17 0.00 0.01 0.01 0.23 0.24 -0.24 15 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 16 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 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 -- 3158.7673 3158.7673 3158.7673 Red. masses -- 1.1039 1.1039 1.1039 Frc consts -- 6.4893 6.4893 6.4893 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.04 0.00 -0.03 0.00 -0.03 0.03 2 1 -0.19 0.19 0.19 -0.21 0.22 0.22 0.00 0.00 0.01 3 1 -0.20 0.20 -0.21 -0.01 0.01 -0.02 -0.21 0.20 -0.20 4 1 0.02 0.01 -0.01 -0.20 -0.21 0.20 0.21 0.20 -0.20 5 6 -0.04 0.03 0.00 0.03 0.00 0.03 0.00 -0.03 -0.03 6 1 0.20 -0.20 -0.21 0.02 -0.01 -0.01 -0.21 0.20 0.20 7 1 0.01 0.02 0.01 -0.20 -0.21 -0.20 0.21 0.20 0.20 8 1 0.21 -0.22 0.22 -0.19 0.19 -0.19 0.00 -0.01 0.00 9 6 -0.03 -0.03 0.00 -0.04 0.00 -0.03 0.00 0.03 -0.03 10 1 0.19 0.19 0.19 0.21 0.22 0.22 0.00 0.01 0.00 11 1 0.20 0.20 -0.21 0.01 0.01 -0.02 -0.21 -0.20 0.20 12 1 -0.02 0.01 -0.02 0.20 -0.21 0.20 0.21 -0.20 0.20 13 6 0.04 0.03 0.00 -0.03 0.00 0.03 0.00 0.03 0.03 14 1 -0.21 -0.22 0.22 0.19 0.19 -0.19 0.00 0.00 0.01 15 1 -0.20 -0.20 -0.21 -0.02 -0.01 -0.01 -0.21 -0.20 -0.20 16 1 -0.01 0.02 0.02 0.20 -0.21 -0.20 0.21 -0.20 -0.20 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 -- 3160.4217 3160.4217 3160.4217 Red. masses -- 1.1048 1.1048 1.1048 Frc consts -- 6.5014 6.5014 6.5014 IR Inten -- 3.7288 3.7288 3.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.02 0.04 -0.02 -0.04 0.02 0.02 2 1 -0.11 0.12 0.11 0.12 -0.12 -0.13 0.23 -0.23 -0.23 3 1 0.14 -0.13 0.13 0.22 -0.22 0.22 0.13 -0.13 0.14 4 1 -0.25 -0.25 0.24 -0.11 -0.10 0.10 0.10 0.11 -0.11 5 6 -0.02 -0.02 -0.04 -0.02 0.04 0.02 -0.04 0.02 -0.02 6 1 -0.11 0.10 0.10 0.24 -0.23 -0.24 0.12 -0.12 -0.13 7 1 0.22 0.22 0.22 -0.15 -0.14 -0.14 0.12 0.13 0.12 8 1 0.12 -0.13 0.12 0.10 -0.10 0.11 0.24 -0.24 0.24 9 6 -0.02 0.02 -0.04 0.02 0.04 -0.02 -0.04 -0.02 -0.02 10 1 0.10 0.11 0.10 -0.13 -0.13 -0.14 0.23 0.23 0.23 11 1 -0.15 -0.14 0.14 -0.23 -0.22 0.23 0.10 0.11 -0.11 12 1 0.24 -0.24 0.23 0.10 -0.09 0.09 0.13 -0.14 0.13 13 6 0.02 -0.02 -0.04 0.02 0.04 0.02 -0.04 -0.02 0.02 14 1 -0.13 -0.14 0.13 -0.12 -0.11 0.12 0.22 0.23 -0.23 15 1 0.10 0.09 0.09 -0.25 -0.24 -0.25 0.11 0.11 0.12 16 1 -0.23 0.23 0.22 0.14 -0.13 -0.13 0.11 -0.12 -0.11 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 -- 545.55824 545.55824 545.55824 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 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): 3.30806 3.30806 3.30806 Zero-point vibrational energy 402117.2 (Joules/Mol) 96.10832 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.57 307.22 307.22 307.22 326.55 (Kelvin) 326.55 388.68 388.68 388.68 882.73 1093.01 1093.01 1093.01 1195.65 1195.65 1195.65 1406.45 1406.45 1458.38 1458.38 1458.38 1962.66 1962.66 1962.66 1994.38 2095.89 2095.89 2095.89 2105.88 2105.88 2132.16 2132.16 2132.16 4408.40 4408.40 4408.40 4410.86 4543.99 4543.99 4544.76 4544.76 4544.76 4547.14 4547.14 4547.14 Zero-point correction= 0.153158 (Hartree/Particle) Thermal correction to Energy= 0.161504 Thermal correction to Enthalpy= 0.162448 Thermal correction to Gibbs Free Energy= 0.124282 Sum of electronic and zero-point Energies= -500.674015 Sum of electronic and thermal Energies= -500.665670 Sum of electronic and thermal Enthalpies= -500.664725 Sum of electronic and thermal Free Energies= -500.702891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.345 30.061 80.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.568 24.099 19.237 Vibration 1 0.633 1.855 2.240 Vibration 2 0.644 1.820 2.013 Vibration 3 0.644 1.820 2.013 Vibration 4 0.644 1.820 2.013 Vibration 5 0.651 1.800 1.903 Vibration 6 0.651 1.800 1.903 Vibration 7 0.674 1.728 1.595 Vibration 8 0.674 1.728 1.595 Vibration 9 0.674 1.728 1.595 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.682575D-57 -57.165850 -131.629233 Total V=0 0.191407D+14 13.281957 30.582837 Vib (Bot) 0.166235D-68 -68.779278 -158.370140 Vib (Bot) 1 0.106084D+01 0.025649 0.059060 Vib (Bot) 2 0.928841D+00 -0.032059 -0.073818 Vib (Bot) 3 0.928841D+00 -0.032059 -0.073818 Vib (Bot) 4 0.928841D+00 -0.032059 -0.073818 Vib (Bot) 5 0.868956D+00 -0.061002 -0.140462 Vib (Bot) 6 0.868956D+00 -0.061002 -0.140462 Vib (Bot) 7 0.715339D+00 -0.145488 -0.334999 Vib (Bot) 8 0.715339D+00 -0.145488 -0.334999 Vib (Bot) 9 0.715339D+00 -0.145488 -0.334999 Vib (Bot) 10 0.239987D+00 -0.619812 -1.427170 Vib (V=0) 0.466154D+02 1.668529 3.841930 Vib (V=0) 1 0.167277D+01 0.223435 0.514478 Vib (V=0) 2 0.155487D+01 0.191693 0.441390 Vib (V=0) 3 0.155487D+01 0.191693 0.441390 Vib (V=0) 4 0.155487D+01 0.191693 0.441390 Vib (V=0) 5 0.150254D+01 0.176826 0.407157 Vib (V=0) 6 0.150254D+01 0.176826 0.407157 Vib (V=0) 7 0.137276D+01 0.137594 0.316823 Vib (V=0) 8 0.137276D+01 0.137594 0.316823 Vib (V=0) 9 0.137276D+01 0.137594 0.316823 Vib (V=0) 10 0.105461D+01 0.023092 0.053172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120206D+05 4.079927 9.394379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029095 -0.000029095 -0.000029095 2 1 0.000003614 -0.000027001 -0.000027001 3 1 -0.000027001 0.000003614 -0.000027001 4 1 -0.000027001 -0.000027001 0.000003614 5 6 0.000029095 0.000029095 -0.000029095 6 1 0.000027001 -0.000003614 -0.000027001 7 1 0.000027001 0.000027001 0.000003614 8 1 -0.000003614 0.000027001 -0.000027001 9 6 -0.000029095 0.000029095 0.000029095 10 1 0.000003614 0.000027001 0.000027001 11 1 -0.000027001 -0.000003614 0.000027001 12 1 -0.000027001 0.000027001 -0.000003614 13 6 0.000029095 -0.000029095 0.000029095 14 1 -0.000003614 -0.000027001 0.000027001 15 1 0.000027001 0.000003614 0.000027001 16 1 0.000027001 -0.000027001 -0.000003614 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029095 RMS 0.000023353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00180 0.00180 0.00180 0.00440 Eigenvalues --- 0.00440 0.00718 0.00718 0.00718 0.03900 Eigenvalues --- 0.03935 0.03935 0.03935 0.05292 0.05292 Eigenvalues --- 0.05292 0.06243 0.06243 0.09907 0.09907 Eigenvalues --- 0.09907 0.10189 0.10189 0.10189 0.11140 Eigenvalues --- 0.11140 0.16043 0.16043 0.16043 0.20341 Eigenvalues --- 0.35905 0.35905 0.35905 0.56609 0.64986 Eigenvalues --- 0.64986 0.64986 0.72817 0.72817 0.72817 Eigenvalues --- 0.83683 0.83683 0.83683 0.86613 0.86613 Angle between quadratic step and forces= 35.26 degrees. ClnCor: largest displacement from symmetrization is 5.54D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. 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 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Y1 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Z1 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 X2 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Y2 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z2 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X3 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y3 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Z3 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X4 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y4 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z4 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 X5 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Y5 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Z5 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 X6 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y6 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Z6 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X7 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y7 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z7 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 X8 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Y8 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z8 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X9 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Y9 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Z9 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 X10 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Y10 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z10 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X11 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y11 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Z11 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X12 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y12 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z12 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 X13 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Y13 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Z13 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 X14 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Y14 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z14 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X15 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y15 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Z15 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X16 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y16 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z16 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 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 0.000029 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.034976D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| DKB17|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[P(CH3)4]+ OPT_FREQ||1,1|C,1.04895579,1.04895579,1.04895579|H ,0.42406503,1.68333003,1.68333003|H,1.68333003,0.42406503,1.68333003|H ,1.68333003,1.68333003,0.42406503|C,-1.04895579,-1.04895579,1.04895579 |H,-1.68333003,-0.42406503,1.68333003|H,-1.68333003,-1.68333003,0.4240 6503|H,-0.42406503,-1.68333003,1.68333003|C,1.04895579,-1.04895579,-1. 04895579|H,0.42406503,-1.68333003,-1.68333003|H,1.68333003,-0.42406503 ,-1.68333003|H,1.68333003,-1.68333003,-0.42406503|C,-1.04895579,1.0489 5579,-1.04895579|H,-0.42406503,1.68333003,-1.68333003|H,-1.68333003,0. 42406503,-1.68333003|H,-1.68333003,1.68333003,-0.42406503|P,0.,0.,0.|| Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8271734|RMSD=7.397e-009|RM SF=2.335e-005|ZeroPoint=0.1531584|Thermal=0.1615037|Dipole=0.,0.,0.|Di poleDeriv=-0.2691664,0.0059716,0.0059716,0.0059716,-0.2691664,0.005971 6,0.0059716,0.0059716,-0.2691664,0.0507349,-0.0019976,-0.0019976,0.030 2587,0.0775903,-0.0401432,0.0302587,-0.0401432,0.0775903,0.0775903,0.0 302587,-0.0401432,-0.0019976,0.0507349,-0.0019976,-0.0401432,0.0302587 ,0.0775903,0.0775903,-0.0401432,0.0302587,-0.0401432,0.0775903,0.03025 87,-0.0019976,-0.0019976,0.0507349,-0.2691664,0.0059716,-0.0059716,0.0 059716,-0.2691664,-0.0059716,-0.0059716,-0.0059716,-0.2691664,0.077590 3,0.0302587,0.0401432,-0.0019976,0.0507349,0.0019976,0.0401432,-0.0302 587,0.0775903,0.0775903,-0.0401432,-0.0302587,-0.0401432,0.0775903,-0. 0302587,0.0019976,0.0019976,0.0507349,0.0507349,-0.0019976,0.0019976,0 .0302587,0.0775903,0.0401432,-0.0302587,0.0401432,0.0775903,-0.2691664 ,-0.0059716,-0.0059716,-0.0059716,-0.2691664,0.0059716,-0.0059716,0.00 59716,-0.2691664,0.0507349,0.0019976,0.0019976,-0.0302587,0.0775903,-0 .0401432,-0.0302587,-0.0401432,0.0775903,0.0775903,-0.0302587,0.040143 2,0.0019976,0.0507349,-0.0019976,0.0401432,0.0302587,0.0775903,0.07759 03,0.0401432,-0.0302587,0.0401432,0.0775903,0.0302587,0.0019976,-0.001 9976,0.0507349,-0.2691664,-0.0059716,0.0059716,-0.0059716,-0.2691664,- 0.0059716,0.0059716,-0.0059716,-0.2691664,0.0507349,0.0019976,-0.00199 76,-0.0302587,0.0775903,0.0401432,0.0302587,0.0401432,0.0775903,0.0775 903,-0.0302587,-0.0401432,0.0019976,0.0507349,0.0019976,-0.0401432,-0. 0302587,0.0775903,0.0775903,0.0401432,0.0302587,0.0401432,0.0775903,-0 .0302587,-0.0019976,0.0019976,0.0507349,1.253004,0.,0.,0.,1.253004,0., 0.,0.,1.253004|Polar=60.5391663,0.,60.5391663,0.,0.,60.5391663|PG=TD [ O(P1),4C3(C1),6SGD(H2)]|NImag=0||0.50498734,-0.05447769,0.50498734,-0. 05447769,-0.05447769,0.50498734,-0.13453345,0.09138704,0.09138704,0.14 527008,0.09613295,-0.13881092,-0.09427776,-0.09973365,0.14571600,0.096 13295,-0.09427776,-0.13881092,-0.09973365,0.10168004,0.14571600,-0.138 81092,0.09613295,-0.09427776,-0.00956450,0.00811256,-0.01065885,0.1457 1600,0.09138704,-0.13453345,0.09138704,0.00913595,-0.00956450,0.011880 68,-0.09973365,0.14527008,-0.09427776,0.09613295,-0.13881092,0.0118806 8,-0.01065885,0.01298218,0.10168004,-0.09973365,0.14571600,-0.13881092 ,-0.09427776,0.09613295,-0.00956450,-0.01065885,0.00811256,0.01298218, 0.01188068,-0.01065885,0.14571600,-0.09427776,-0.13881092,0.09613295,0 .01188068,0.01298218,-0.01065885,-0.01065885,-0.00956450,0.00811256,0. 10168004,0.14571600,0.09138704,0.09138704,-0.13453345,0.00913595,0.011 88068,-0.00956450,0.01188068,0.00913595,-0.00956450,-0.09973365,-0.099 73365,0.14527008,-0.00461193,-0.00776845,0.00965380,0.00048699,0.00038 545,0.00003979,0.00078454,0.00102114,0.00094546,-0.00120752,-0.0014593 6,-0.00251474,0.50498734,-0.00776845,-0.00461193,0.00965380,0.00102114 ,0.00078454,0.00094546,0.00038545,0.00048699,0.00003979,-0.00145936,-0 .00120752,-0.00251474,-0.05447769,0.50498734,-0.00965380,-0.00965380,0 .01345035,0.00068012,0.00082751,0.00051390,0.00082751,0.00068012,0.000 51390,-0.00277768,-0.00277768,-0.00365834,0.05447769,0.05447769,0.5049 8734,0.00078454,0.00038545,-0.00082751,-0.00024152,-0.00061273,-0.0001 9519,-0.00004056,0.00002042,0.00009343,0.00032206,-0.00007734,0.000009 37,-0.13881092,0.09613295,0.09427776,0.14571600,0.00102114,0.00048699, -0.00068012,-0.00016995,-0.00024152,-0.00014863,0.00002042,-0.00000779 ,0.00000835,0.00029651,0.00005968,0.00016499,0.09138704,-0.13453345,-0 .09138704,-0.09973365,0.14527008,-0.00094546,-0.00003979,0.00051390,0. 00014863,0.00019519,0.00034082,-0.00009343,-0.00000835,0.00004359,-0.0 0017669,0.00000098,-0.00015337,0.09427776,-0.09613295,-0.13881092,-0.1 0168004,0.09973365,0.14571600,-0.00120752,-0.00145936,0.00277768,0.000 05968,-0.00007734,-0.00000098,0.00032206,0.00029651,0.00017669,-0.0001 8936,-0.00060545,-0.00082340,-0.13881092,-0.09427776,-0.09613295,0.012 98218,0.01188068,0.01065885,0.14571600,-0.00145936,-0.00120752,0.00277 768,0.00029651,0.00032206,0.00017669,-0.00007734,0.00005968,-0.0000009 8,-0.00060545,-0.00018936,-0.00082340,-0.09427776,-0.13881092,-0.09613 295,-0.01065885,-0.00956450,-0.00811256,0.10168004,0.14571600,0.002514 74,0.00251474,-0.00365834,-0.00016499,-0.00000937,-0.00015337,-0.00000 937,-0.00016499,-0.00015337,0.00082340,0.00082340,0.00126375,-0.091387 04,-0.09138704,-0.13453345,-0.01188068,-0.00913595,-0.00956450,0.09973 365,0.09973365,0.14527008,0.00048699,0.00102114,-0.00068012,-0.0000077 9,0.00002042,0.00000835,-0.00024152,-0.00016995,-0.00014863,0.00005968 ,0.00029651,0.00016499,-0.13453345,0.09138704,-0.09138704,-0.00956450, 0.00913595,-0.01188068,-0.00956450,0.01188068,-0.00913595,0.14527008,0 .00038545,0.00078454,-0.00082751,0.00002042,-0.00004056,0.00009343,-0. 00061273,-0.00024152,-0.00019519,-0.00007734,0.00032206,0.00000937,0.0 9613295,-0.13881092,0.09427776,0.00811256,-0.00956450,0.01065885,-0.01 065885,0.01298218,-0.01188068,-0.09973365,0.14571600,-0.00003979,-0.00 094546,0.00051390,-0.00000835,-0.00009343,0.00004359,0.00019519,0.0001 4863,0.00034082,0.00000098,-0.00017669,-0.00015337,-0.09613295,0.09427 776,-0.13881092,0.01065885,-0.01188068,0.01298218,-0.00811256,0.010658 85,-0.00956450,0.09973365,-0.10168004,0.14571600,0.01345035,-0.0096538 0,-0.00965380,-0.00365834,-0.00277768,-0.00277768,0.00051390,0.0006801 2,0.00082751,0.00051390,0.00082751,0.00068012,-0.00461193,0.00965380,0 .00776845,-0.00120752,-0.00251474,0.00145936,0.00078454,0.00094546,-0. 00102114,0.00048699,0.00003979,-0.00038545,0.50498734,0.00965380,-0.00 461193,-0.00776845,-0.00251474,-0.00120752,-0.00145936,0.00003979,0.00 048699,0.00038545,0.00094545,0.00078454,0.00102114,-0.00965380,0.01345 035,0.00965380,-0.00277768,-0.00365834,0.00277768,0.00082751,0.0005139 0,-0.00068012,0.00068012,0.00051390,-0.00082751,0.05447769,0.50498734, 0.00965380,-0.00776845,-0.00461193,-0.00251474,-0.00145936,-0.00120752 ,0.00094545,0.00102114,0.00078454,0.00003979,0.00038545,0.00048699,0.0 0776845,-0.00965380,-0.00461193,0.00145936,0.00251474,-0.00120752,-0.0 0038545,-0.00003979,0.00048699,-0.00102114,-0.00094546,0.00078454,0.05 447769,-0.05447769,0.50498734,-0.00365834,0.00251474,0.00251474,0.0012 6375,0.00082340,0.00082340,-0.00015337,-0.00016499,-0.00000937,-0.0001 5337,-0.00000937,-0.00016499,0.00048699,-0.00068012,-0.00102114,0.0000 5968,0.00016499,-0.00029651,-0.00024152,-0.00014863,0.00016995,-0.0000 0779,0.00000835,-0.00002042,-0.13453345,-0.09138704,-0.09138704,0.1452 7008,0.00277768,-0.00120752,-0.00145936,-0.00082340,-0.00018936,-0.000 60545,-0.00000098,0.00005968,-0.00007734,0.00017669,0.00032206,0.00029 651,-0.00003979,0.00051390,0.00094546,0.00000098,-0.00015337,0.0001766 9,0.00019519,0.00034082,-0.00014863,-0.00000835,0.00004359,0.00009343, -0.09613295,-0.13881092,-0.09427776,0.09973365,0.14571600,0.00277768,- 0.00145936,-0.00120752,-0.00082340,-0.00060545,-0.00018936,0.00017669, 0.00029651,0.00032206,-0.00000098,-0.00007734,0.00005968,-0.00038545,0 .00082751,0.00078454,0.00007734,-0.00000937,0.00032206,0.00061273,0.00 019519,-0.00024152,-0.00002042,-0.00009343,-0.00004056,-0.09613295,-0. 09427776,-0.13881092,0.09973365,0.10168004,0.14571600,0.00051390,-0.00 003979,-0.00094545,-0.00015337,0.00000098,-0.00017669,0.00004359,-0.00 000835,-0.00009343,0.00034082,0.00019519,0.00014863,-0.00120752,0.0027 7768,0.00145936,-0.00018936,-0.00082340,0.00060545,0.00032206,0.000176 69,-0.00029651,0.00005968,-0.00000098,0.00007734,-0.13881092,-0.096132 95,0.09427776,-0.00956450,-0.00811256,0.01065885,0.14571600,-0.0006801 2,0.00048699,0.00102114,0.00016499,0.00005968,0.00029651,0.00000835,-0 .00000779,0.00002042,-0.00014863,-0.00024152,-0.00016995,0.00251474,-0 .00365834,-0.00251474,0.00082340,0.00126375,-0.00082340,-0.00000937,-0 .00015337,0.00016499,-0.00016499,-0.00015337,0.00000937,-0.09138704,-0 .13453345,0.09138704,-0.00913595,-0.00956450,0.01188068,0.09973365,0.1 4527008,-0.00082751,0.00038545,0.00078454,0.00000937,-0.00007734,0.000 32206,0.00009343,0.00002042,-0.00004056,-0.00019519,-0.00061273,-0.000 24152,0.00145936,-0.00277768,-0.00120752,0.00060545,0.00082340,-0.0001 8936,0.00007734,0.00000098,0.00005968,-0.00029651,-0.00017669,0.000322 06,0.09427776,0.09613295,-0.13881092,-0.01188068,-0.01065885,0.0129821 8,-0.10168004,-0.09973365,0.14571600,0.00051390,-0.00094545,-0.0000397 9,-0.00015337,-0.00017669,0.00000098,0.00034082,0.00014863,0.00019519, 0.00004359,-0.00009343,-0.00000835,0.00078454,-0.00082751,-0.00038545, 0.00032206,0.00000937,0.00007734,-0.00004056,0.00009343,-0.00002042,-0 .00024152,-0.00019519,0.00061273,-0.13881092,0.09427776,-0.09613295,-0 .00956450,0.01065885,-0.00811256,0.01298218,-0.01188068,0.01065885,0.1 4571600,-0.00082751,0.00078454,0.00038545,0.00000937,0.00032206,-0.000 07734,-0.00019519,-0.00024152,-0.00061273,0.00009343,-0.00004056,0.000 02042,-0.00094546,0.00051390,0.00003979,-0.00017669,-0.00015337,-0.000 00098,-0.00009343,0.00004359,0.00000835,0.00014863,0.00034082,-0.00019 519,0.09427776,-0.13881092,0.09613295,-0.01188068,0.01298218,-0.010658 85,0.01065885,-0.00956450,0.00811256,-0.10168004,0.14571600,-0.0006801 2,0.00102114,0.00048699,0.00016499,0.00029651,0.00005968,-0.00014863,- 0.00016995,-0.00024152,0.00000835,0.00002042,-0.00000779,-0.00102114,0 .00068012,0.00048699,-0.00029651,-0.00016499,0.00005968,-0.00002042,-0 .00000835,-0.00000779,0.00016995,0.00014863,-0.00024152,-0.09138704,0. 09138704,-0.13453345,-0.00913595,0.01188068,-0.00956450,-0.01188068,0. 00913595,-0.00956450,0.09973365,-0.09973365,0.14527008,-0.00461193,0.0 0965380,-0.00776845,0.00048699,0.00003979,0.00038545,-0.00120752,-0.00 251474,-0.00145936,0.00078454,0.00094546,0.00102114,0.01345035,-0.0096 5380,0.00965380,0.00051390,0.00068012,-0.00082751,0.00051390,0.0008275 1,-0.00068012,-0.00365834,-0.00277768,0.00277768,-0.00461193,0.0077684 5,-0.00965380,0.00048699,-0.00038545,-0.00003979,0.00078454,-0.0010211 4,-0.00094546,-0.00120752,0.00145936,0.00251474,0.50498734,-0.00965380 ,0.01345035,-0.00965380,0.00068012,0.00051390,0.00082751,-0.00277768,- 0.00365834,-0.00277768,0.00082751,0.00051390,0.00068012,0.00965380,-0. 00461193,0.00776845,0.00003979,0.00048699,-0.00038545,0.00094545,0.000 78454,-0.00102114,-0.00251474,-0.00120752,0.00145936,0.00776845,-0.004 61193,0.00965380,-0.00102114,0.00078454,0.00094546,-0.00038545,0.00048 699,0.00003979,0.00145936,-0.00120752,-0.00251474,0.05447769,0.5049873 4,-0.00776845,0.00965380,-0.00461193,0.00102114,0.00094546,0.00078454, -0.00145936,-0.00251474,-0.00120752,0.00038545,0.00003979,0.00048699,- 0.00965380,0.00776845,-0.00461193,-0.00094545,-0.00102114,0.00078454,- 0.00003979,-0.00038545,0.00048699,0.00251474,0.00145936,-0.00120752,0. 00965380,-0.00965380,0.01345035,-0.00068012,0.00082751,0.00051390,-0.0 0082751,0.00068012,0.00051390,0.00277768,-0.00277768,-0.00365834,-0.05 447769,0.05447769,0.50498734,0.00048699,-0.00068012,0.00102114,-0.0000 0779,0.00000835,0.00002042,0.00005968,0.00016499,0.00029651,-0.0002415 2,-0.00014863,-0.00016995,-0.00365834,0.00251474,-0.00251474,-0.000153 37,-0.00016499,0.00000937,-0.00015337,-0.00000937,0.00016499,0.0012637 5,0.00082340,-0.00082340,0.00048699,-0.00102114,0.00068012,-0.00000779 ,-0.00002042,-0.00000835,-0.00024152,0.00016995,0.00014863,0.00005968, -0.00029651,-0.00016499,-0.13453345,-0.09138704,0.09138704,0.14527008, -0.00003979,0.00051390,-0.00094546,-0.00000835,0.00004359,-0.00009343, 0.00000098,-0.00015337,-0.00017669,0.00019519,0.00034082,0.00014863,0. 00277768,-0.00120752,0.00145936,-0.00000098,0.00005968,0.00007734,0.00 017669,0.00032206,-0.00029651,-0.00082340,-0.00018936,0.00060545,-0.00 038545,0.00078454,-0.00082751,-0.00002042,-0.00004056,0.00009343,0.000 61273,-0.00024152,-0.00019519,0.00007734,0.00032206,0.00000937,-0.0961 3295,-0.13881092,0.09427776,0.09973365,0.14571600,0.00038545,-0.000827 51,0.00078454,0.00002042,0.00009343,-0.00004056,-0.00007734,0.00000937 ,0.00032206,-0.00061273,-0.00019519,-0.00024152,-0.00277768,0.00145936 ,-0.00120752,-0.00017669,-0.00029651,0.00032206,0.00000098,0.00007734, 0.00005968,0.00082340,0.00060545,-0.00018936,0.00003979,-0.00094546,0. 00051390,0.00000835,-0.00009343,0.00004359,-0.00019519,0.00014863,0.00 034082,-0.00000098,-0.00017669,-0.00015337,0.09613295,0.09427776,-0.13 881092,-0.09973365,-0.10168004,0.14571600,-0.00120752,0.00277768,-0.00 145936,0.00005968,-0.00000098,-0.00007734,-0.00018936,-0.00082340,-0.0 0060545,0.00032206,0.00017669,0.00029651,0.00051390,-0.00003979,0.0009 4545,0.00004359,-0.00000835,0.00009343,0.00034082,0.00019519,-0.000148 63,-0.00015337,0.00000098,0.00017669,0.00078454,-0.00038545,0.00082751 ,-0.00024152,0.00061273,0.00019519,-0.00004056,-0.00002042,-0.00009343 ,0.00032206,0.00007734,-0.00000937,-0.13881092,-0.09613295,-0.09427776 ,-0.00956450,-0.00811256,-0.01065885,0.14571600,0.00251474,-0.00365834 ,0.00251474,-0.00016499,-0.00015337,-0.00000937,0.00082340,0.00126375, 0.00082340,-0.00000937,-0.00015337,-0.00016499,-0.00068012,0.00048699, -0.00102114,0.00000835,-0.00000779,-0.00002042,-0.00014863,-0.00024152 ,0.00016995,0.00016499,0.00005968,-0.00029651,-0.00102114,0.00048699,- 0.00068012,0.00016995,-0.00024152,-0.00014863,-0.00002042,-0.00000779, 0.00000835,-0.00029651,0.00005968,0.00016499,-0.09138704,-0.13453345,- 0.09138704,-0.00913595,-0.00956450,-0.01188068,0.09973365,0.14527008,- 0.00145936,0.00277768,-0.00120752,0.00029651,0.00017669,0.00032206,-0. 00060545,-0.00082340,-0.00018936,-0.00007734,-0.00000098,0.00005968,0. 00082751,-0.00038545,0.00078454,-0.00009343,-0.00002042,-0.00004056,0. 00019519,0.00061273,-0.00024152,-0.00000937,0.00007734,0.00032206,0.00 094546,-0.00003979,0.00051390,-0.00014863,0.00019519,0.00034082,0.0000 9343,-0.00000835,0.00004359,0.00017669,0.00000098,-0.00015337,-0.09427 776,-0.09613295,-0.13881092,0.01188068,0.01065885,0.01298218,0.1016800 4,0.09973365,0.14571600,0.00078454,-0.00082751,0.00038545,-0.00024152, -0.00019519,-0.00061273,0.00032206,0.00000937,-0.00007734,-0.00004056, 0.00009343,0.00002042,0.00051390,-0.00094545,0.00003979,0.00034082,0.0 0014863,-0.00019519,0.00004359,-0.00009343,0.00000835,-0.00015337,-0.0 0017669,-0.00000098,-0.00120752,0.00145936,-0.00277768,0.00005968,0.00 007734,0.00000098,0.00032206,-0.00029651,-0.00017669,-0.00018936,0.000 60545,0.00082340,-0.13881092,0.09427776,0.09613295,-0.00956450,0.01065 885,0.00811256,0.01298218,-0.01188068,-0.01065885,0.14571600,-0.000945 46,0.00051390,-0.00003979,0.00014863,0.00034082,0.00019519,-0.00017669 ,-0.00015337,0.00000098,-0.00009343,0.00004359,-0.00000835,-0.00082751 ,0.00078454,-0.00038545,-0.00019519,-0.00024152,0.00061273,0.00009343, -0.00004056,-0.00002042,0.00000937,0.00032206,0.00007734,0.00145936,-0 .00120752,0.00277768,-0.00029651,0.00032206,0.00017669,0.00007734,0.00 005968,-0.00000098,0.00060545,-0.00018936,-0.00082340,0.09427776,-0.13 881092,-0.09613295,-0.01188068,0.01298218,0.01065885,0.01065885,-0.009 56450,-0.00811256,-0.10168004,0.14571600,0.00102114,-0.00068012,0.0004 8699,-0.00016995,-0.00014863,-0.00024152,0.00029651,0.00016499,0.00005 968,0.00002042,0.00000835,-0.00000779,0.00068012,-0.00102114,0.0004869 9,0.00014863,0.00016995,-0.00024152,-0.00000835,-0.00002042,-0.0000077 9,-0.00016499,-0.00029651,0.00005968,-0.00251474,0.00251474,-0.0036583 4,0.00016499,-0.00000937,-0.00015337,0.00000937,-0.00016499,-0.0001533 7,-0.00082340,0.00082340,0.00126375,0.09138704,-0.09138704,-0.13453345 ,0.00913595,-0.01188068,-0.00956450,0.01188068,-0.00913595,-0.00956450 ,-0.09973365,0.09973365,0.14527008,-0.09455601,-0.03374288,-0.03374288 ,0.01049897,0.00870922,0.00870922,-0.01087709,-0.01132977,-0.00876533, -0.01087709,-0.00876533,-0.01132977,-0.09455601,-0.03374288,0.03374288 ,-0.01087709,-0.01132977,0.00876533,-0.01087709,-0.00876533,0.01132977 ,0.01049897,0.00870922,-0.00870922,-0.09455601,0.03374288,0.03374288,0 .01049897,-0.00870922,-0.00870922,-0.01087709,0.01132977,0.00876533,-0 .01087709,0.00876533,0.01132977,-0.09455601,0.03374288,-0.03374288,0.0 1049897,-0.00870922,0.00870922,-0.01087709,0.01132977,-0.00876533,-0.0 1087709,0.00876533,-0.01132977,0.42324486,-0.03374288,-0.09455601,-0.0 3374288,-0.01132977,-0.01087709,-0.00876533,0.00870922,0.01049897,0.00 870922,-0.00876533,-0.01087709,-0.01132977,-0.03374288,-0.09455601,0.0 3374288,0.00870922,0.01049897,-0.00870922,-0.00876533,-0.01087709,0.01 132977,-0.01132977,-0.01087709,0.00876533,0.03374288,-0.09455601,-0.03 374288,0.01132977,-0.01087709,-0.00876533,-0.00870922,0.01049897,0.008 70922,0.00876533,-0.01087709,-0.01132977,0.03374288,-0.09455601,0.0337 4288,0.01132977,-0.01087709,0.00876533,-0.00870922,0.01049897,-0.00870 922,0.00876533,-0.01087709,0.01132977,0.,0.42324486,-0.03374288,-0.033 74288,-0.09455601,-0.01132977,-0.00876533,-0.01087709,-0.00876533,-0.0 1132977,-0.01087709,0.00870922,0.00870922,0.01049897,0.03374288,0.0337 4288,-0.09455601,0.00876533,0.01132977,-0.01087709,-0.00870922,-0.0087 0922,0.01049897,0.01132977,0.00876533,-0.01087709,0.03374288,-0.033742 88,-0.09455601,0.01132977,-0.00876533,-0.01087709,0.00876533,-0.011329 77,-0.01087709,-0.00870922,0.00870922,0.01049897,-0.03374288,0.0337428 8,-0.09455601,-0.01132977,0.00876533,-0.01087709,-0.00876533,0.0113297 7,-0.01087709,0.00870922,-0.00870922,0.01049897,0.,0.,0.42324486||0.00 002910,0.00002910,0.00002910,-0.00000361,0.00002700,0.00002700,0.00002 700,-0.00000361,0.00002700,0.00002700,0.00002700,-0.00000361,-0.000029 10,-0.00002910,0.00002910,-0.00002700,0.00000361,0.00002700,-0.0000270 0,-0.00002700,-0.00000361,0.00000361,-0.00002700,0.00002700,0.00002910 ,-0.00002910,-0.00002910,-0.00000361,-0.00002700,-0.00002700,0.0000270 0,0.00000361,-0.00002700,0.00002700,-0.00002700,0.00000361,-0.00002910 ,0.00002910,-0.00002910,0.00000361,0.00002700,-0.00002700,-0.00002700, -0.00000361,-0.00002700,-0.00002700,0.00002700,0.00000361,0.,0.,0.|||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:39:33 2019.