Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=H:\2nd Year Inorg Comp\Project - Ionic Liquids\EKM_FREQ_COMPLEX_P.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]+ Frequency Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81673 H 0. 1.02787 2.18937 H -0.89016 -0.51393 2.18937 H 0.89016 -0.51393 2.18937 C 0. -1.71283 -0.60558 H -0.89016 -2.23547 -0.24525 H 0. -1.72153 -1.69887 H 0.89016 -2.23547 -0.24525 C 1.48335 0.85641 -0.60558 H 1.49089 0.86077 -1.69887 H 1.49089 1.88864 -0.24525 H 2.38105 0.34683 -0.24525 C -1.48335 0.85641 -0.60558 H -1.49089 1.88864 -0.24525 H -1.49089 0.86077 -1.69887 H -2.38105 0.34683 -0.24525 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816730 2 1 0 0.000000 1.027869 2.189369 3 1 0 -0.890161 -0.513935 2.189369 4 1 0 0.890161 -0.513935 2.189369 5 6 0 0.000000 -1.712830 -0.605577 6 1 0 -0.890161 -2.235468 -0.245247 7 1 0 0.000000 -1.721534 -1.698874 8 1 0 0.890161 -2.235468 -0.245247 9 6 0 1.483354 0.856415 -0.605577 10 1 0 1.490892 0.860767 -1.698874 11 1 0 1.490892 1.888636 -0.245247 12 1 0 2.381053 0.346832 -0.245247 13 6 0 -1.483354 0.856415 -0.605577 14 1 0 -1.490892 1.888636 -0.245247 15 1 0 -1.490892 0.860767 -1.698874 16 1 0 -2.381053 0.346832 -0.245247 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093332 1.780322 0.000000 4 H 1.093332 1.780322 1.780322 0.000000 5 C 2.966708 3.914480 3.168826 3.168826 0.000000 6 H 3.168826 4.167627 2.981784 3.472835 1.093332 7 H 3.914480 4.762106 4.167627 4.167627 1.093332 8 H 3.168826 4.167627 3.472835 2.981784 1.093332 9 C 2.966708 3.168826 3.914480 3.168826 2.966708 10 H 3.914480 4.167627 4.762106 4.167627 3.168826 11 H 3.168826 2.981784 4.167627 3.472835 3.914480 12 H 3.168826 3.472835 4.167627 2.981784 3.168826 13 C 2.966708 3.168826 3.168826 3.914480 2.966708 14 H 3.168826 2.981784 3.472835 4.167627 3.914480 15 H 3.914480 4.167627 4.167627 4.762106 3.168826 16 H 3.168826 3.472835 2.981784 4.167627 3.168826 17 P 1.816730 2.418647 2.418647 2.418647 1.816730 6 7 8 9 10 6 H 0.000000 7 H 1.780322 0.000000 8 H 1.780322 1.780322 0.000000 9 C 3.914480 3.168826 3.168826 0.000000 10 H 4.167627 2.981784 3.472835 1.093332 0.000000 11 H 4.762106 4.167627 4.167627 1.093332 1.780322 12 H 4.167627 3.472835 2.981784 1.093332 1.780322 13 C 3.168826 3.168826 3.914480 2.966708 3.168826 14 H 4.167627 4.167627 4.762106 3.168826 3.472835 15 H 3.472835 2.981784 4.167627 3.168826 2.981784 16 H 2.981784 3.472835 4.167627 3.914480 4.167627 17 P 2.418647 2.418647 2.418647 1.816730 2.418647 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.168826 3.914480 0.000000 14 H 2.981784 4.167627 1.093332 0.000000 15 H 3.472835 4.167627 1.093332 1.780322 0.000000 16 H 4.167627 4.762106 1.093332 1.780322 1.780322 17 P 2.418647 2.418647 1.816730 2.418647 2.418647 16 17 16 H 0.000000 17 P 2.418647 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 1.048890 1.048890 1.048890 2 1 0 1.683659 1.683659 0.424781 3 1 0 0.424781 1.683659 1.683659 4 1 0 1.683659 0.424781 1.683659 5 6 0 -1.048890 -1.048890 1.048890 6 1 0 -1.683659 -0.424781 1.683659 7 1 0 -1.683659 -1.683659 0.424781 8 1 0 -0.424781 -1.683659 1.683659 9 6 0 1.048890 -1.048890 -1.048890 10 1 0 0.424781 -1.683659 -1.683659 11 1 0 1.683659 -0.424781 -1.683659 12 1 0 1.683659 -1.683659 -0.424781 13 6 0 -1.048890 1.048890 -1.048890 14 1 0 -0.424781 1.683659 -1.683659 15 1 0 -1.683659 0.424781 -1.683659 16 1 0 -1.683659 1.683659 -0.424781 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078590 3.3078590 3.3078590 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 262.6393498010 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) = -500.827171907 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.10536444D+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= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.76D-04 4.64D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.69D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.43D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -- -77.34285 -10.37616 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80825 -4.96980 -4.96980 -4.96980 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73301 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53926 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10153 -0.05121 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00633 0.00633 0.00633 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19720 0.19720 0.19720 0.24755 Alpha virt. eigenvalues -- 0.24755 0.29670 0.43576 0.43576 0.43576 Alpha virt. eigenvalues -- 0.46741 0.46741 0.46741 0.47393 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57682 0.57682 0.57682 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69739 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71602 0.71602 0.71602 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09563 Alpha virt. eigenvalues -- 1.09563 1.09563 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30715 1.30715 1.50564 1.50564 Alpha virt. eigenvalues -- 1.50564 1.75087 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87424 1.87424 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14677 2.14677 2.14677 Alpha virt. eigenvalues -- 2.19093 2.19093 2.19093 2.19395 2.19395 Alpha virt. eigenvalues -- 2.41956 2.47502 2.47502 2.47502 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65359 2.65359 2.65359 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95810 3.00641 3.00641 Alpha virt. eigenvalues -- 3.00641 3.22453 3.22453 3.22453 3.24322 Alpha virt. eigenvalues -- 3.24322 3.25154 3.25154 3.25154 3.34979 Alpha virt. eigenvalues -- 4.26245 4.27335 4.27335 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37616 -10.37616 -10.37616 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -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 0.00134 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 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 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 24 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 25 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 29 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00016 -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 -0.00134 38 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 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 0.00134 68 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00134 69 3PZ -0.00004 0.00047 -0.00027 0.00027 -0.00134 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 -0.00134 98 3PY 0.00004 -0.00027 -0.00027 0.00047 0.00134 99 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00134 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 -- -6.80825 -4.96980 -4.96980 -4.96980 -0.99265 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 -0.02700 4 2PY 0.00030 0.00036 0.00036 0.00013 -0.02700 5 2PZ 0.00030 0.00036 0.00013 0.00036 -0.02700 6 3S -0.00138 -0.00292 -0.00292 -0.00292 0.13656 7 3PX -0.00075 0.00010 0.00039 0.00039 -0.01248 8 3PY -0.00075 0.00039 0.00039 0.00010 -0.01248 9 3PZ -0.00075 0.00039 0.00010 0.00039 -0.01248 10 4XX -0.00011 0.00013 -0.00032 -0.00032 -0.00150 11 4YY -0.00011 -0.00032 -0.00032 0.00013 -0.00150 12 4ZZ -0.00011 -0.00032 0.00013 -0.00032 -0.00150 13 4XY 0.00006 -0.00011 -0.00024 -0.00011 0.00364 14 4XZ 0.00006 -0.00011 -0.00011 -0.00024 0.00364 15 4YZ 0.00006 -0.00024 -0.00011 -0.00011 0.00364 16 2 H 1S 0.00016 0.00019 0.00028 0.00019 0.04309 17 2S 0.00179 0.00199 0.00003 0.00199 0.00896 18 3PX -0.00016 -0.00014 -0.00004 -0.00023 -0.00332 19 3PY -0.00016 -0.00023 -0.00004 -0.00014 -0.00332 20 3PZ -0.00001 -0.00010 0.00006 -0.00010 0.00189 21 3 H 1S 0.00016 0.00028 0.00019 0.00019 0.04309 22 2S 0.00179 0.00003 0.00199 0.00199 0.00896 23 3PX -0.00001 0.00006 -0.00010 -0.00010 0.00189 24 3PY -0.00016 -0.00004 -0.00023 -0.00014 -0.00332 25 3PZ -0.00016 -0.00004 -0.00014 -0.00023 -0.00332 26 4 H 1S 0.00016 0.00019 0.00019 0.00028 0.04309 27 2S 0.00179 0.00199 0.00199 0.00003 0.00896 28 3PX -0.00016 -0.00014 -0.00023 -0.00004 -0.00332 29 3PY -0.00001 -0.00010 -0.00010 0.00006 0.00189 30 3PZ -0.00016 -0.00023 -0.00014 -0.00004 -0.00332 31 5 C 1S -0.00007 0.00007 -0.00007 0.00007 -0.07889 32 2S 0.00007 -0.00070 0.00070 -0.00070 0.14683 33 2PX -0.00030 0.00013 -0.00036 0.00036 0.02700 34 2PY -0.00030 0.00036 -0.00036 0.00013 0.02700 35 2PZ 0.00030 -0.00036 0.00013 -0.00036 -0.02700 36 3S -0.00138 0.00292 -0.00292 0.00292 0.13656 37 3PX 0.00075 0.00010 -0.00039 0.00039 0.01248 38 3PY 0.00075 0.00039 -0.00039 0.00010 0.01248 39 3PZ -0.00075 -0.00039 0.00010 -0.00039 -0.01248 40 4XX -0.00011 -0.00013 -0.00032 0.00032 -0.00150 41 4YY -0.00011 0.00032 -0.00032 -0.00013 -0.00150 42 4ZZ -0.00011 0.00032 0.00013 0.00032 -0.00150 43 4XY 0.00006 0.00011 -0.00024 0.00011 0.00364 44 4XZ -0.00006 -0.00011 0.00011 -0.00024 -0.00364 45 4YZ -0.00006 -0.00024 0.00011 -0.00011 -0.00364 46 6 H 1S 0.00016 -0.00019 0.00019 -0.00028 0.04309 47 2S 0.00179 -0.00199 0.00199 -0.00003 0.00896 48 3PX 0.00016 -0.00014 0.00023 -0.00004 0.00332 49 3PY 0.00001 -0.00010 0.00010 0.00006 -0.00189 50 3PZ -0.00016 0.00023 -0.00014 0.00004 -0.00332 51 7 H 1S 0.00016 -0.00019 0.00028 -0.00019 0.04309 52 2S 0.00179 -0.00199 0.00003 -0.00199 0.00896 53 3PX 0.00016 -0.00014 0.00004 -0.00023 0.00332 54 3PY 0.00016 -0.00023 0.00004 -0.00014 0.00332 55 3PZ -0.00001 0.00010 0.00006 0.00010 0.00189 56 8 H 1S 0.00016 -0.00028 0.00019 -0.00019 0.04309 57 2S 0.00179 -0.00003 0.00199 -0.00199 0.00896 58 3PX 0.00001 0.00006 0.00010 -0.00010 -0.00189 59 3PY 0.00016 -0.00004 0.00023 -0.00014 0.00332 60 3PZ -0.00016 0.00004 -0.00014 0.00023 -0.00332 61 9 C 1S -0.00007 -0.00007 0.00007 0.00007 -0.07889 62 2S 0.00007 0.00070 -0.00070 -0.00070 0.14683 63 2PX 0.00030 0.00013 -0.00036 -0.00036 -0.02700 64 2PY -0.00030 -0.00036 0.00036 0.00013 0.02700 65 2PZ -0.00030 -0.00036 0.00013 0.00036 0.02700 66 3S -0.00138 -0.00292 0.00292 0.00292 0.13656 67 3PX -0.00075 0.00010 -0.00039 -0.00039 -0.01248 68 3PY 0.00075 -0.00039 0.00039 0.00010 0.01248 69 3PZ 0.00075 -0.00039 0.00010 0.00039 0.01248 70 4XX -0.00011 0.00013 0.00032 0.00032 -0.00150 71 4YY -0.00011 -0.00032 0.00032 -0.00013 -0.00150 72 4ZZ -0.00011 -0.00032 -0.00013 0.00032 -0.00150 73 4XY -0.00006 0.00011 -0.00024 -0.00011 -0.00364 74 4XZ -0.00006 0.00011 -0.00011 -0.00024 -0.00364 75 4YZ 0.00006 -0.00024 0.00011 0.00011 0.00364 76 10 H 1S 0.00016 0.00028 -0.00019 -0.00019 0.04309 77 2S 0.00179 0.00003 -0.00199 -0.00199 0.00896 78 3PX -0.00001 0.00006 0.00010 0.00010 0.00189 79 3PY 0.00016 0.00004 -0.00023 -0.00014 0.00332 80 3PZ 0.00016 0.00004 -0.00014 -0.00023 0.00332 81 11 H 1S 0.00016 0.00019 -0.00019 -0.00028 0.04309 82 2S 0.00179 0.00199 -0.00199 -0.00003 0.00896 83 3PX -0.00016 -0.00014 0.00023 0.00004 -0.00332 84 3PY 0.00001 0.00010 -0.00010 0.00006 -0.00189 85 3PZ 0.00016 0.00023 -0.00014 -0.00004 0.00332 86 12 H 1S 0.00016 0.00019 -0.00028 -0.00019 0.04309 87 2S 0.00179 0.00199 -0.00003 -0.00199 0.00896 88 3PX -0.00016 -0.00014 0.00004 0.00023 -0.00332 89 3PY 0.00016 0.00023 -0.00004 -0.00014 0.00332 90 3PZ 0.00001 0.00010 0.00006 -0.00010 -0.00189 91 13 C 1S -0.00007 0.00007 0.00007 -0.00007 -0.07889 92 2S 0.00007 -0.00070 -0.00070 0.00070 0.14683 93 2PX -0.00030 0.00013 0.00036 -0.00036 0.02700 94 2PY 0.00030 -0.00036 -0.00036 0.00013 -0.02700 95 2PZ -0.00030 0.00036 0.00013 -0.00036 0.02700 96 3S -0.00138 0.00292 0.00292 -0.00292 0.13656 97 3PX 0.00075 0.00010 0.00039 -0.00039 0.01248 98 3PY -0.00075 -0.00039 -0.00039 0.00010 -0.01248 99 3PZ 0.00075 0.00039 0.00010 -0.00039 0.01248 100 4XX -0.00011 -0.00013 0.00032 -0.00032 -0.00150 101 4YY -0.00011 0.00032 0.00032 0.00013 -0.00150 102 4ZZ -0.00011 0.00032 -0.00013 -0.00032 -0.00150 103 4XY -0.00006 -0.00011 -0.00024 0.00011 -0.00364 104 4XZ 0.00006 0.00011 0.00011 -0.00024 0.00364 105 4YZ -0.00006 -0.00024 -0.00011 0.00011 -0.00364 106 14 H 1S 0.00016 -0.00028 -0.00019 0.00019 0.04309 107 2S 0.00179 -0.00003 -0.00199 0.00199 0.00896 108 3PX 0.00001 0.00006 -0.00010 0.00010 -0.00189 109 3PY -0.00016 0.00004 0.00023 -0.00014 -0.00332 110 3PZ 0.00016 -0.00004 -0.00014 0.00023 0.00332 111 15 H 1S 0.00016 -0.00019 -0.00019 0.00028 0.04309 112 2S 0.00179 -0.00199 -0.00199 0.00003 0.00896 113 3PX 0.00016 -0.00014 -0.00023 0.00004 0.00332 114 3PY -0.00001 0.00010 0.00010 0.00006 0.00189 115 3PZ 0.00016 -0.00023 -0.00014 0.00004 0.00332 116 16 H 1S 0.00016 -0.00019 -0.00028 0.00019 0.04309 117 2S 0.00179 -0.00199 -0.00003 0.00199 0.00896 118 3PX 0.00016 -0.00014 -0.00004 0.00023 0.00332 119 3PY -0.00016 0.00023 0.00004 -0.00014 -0.00332 120 3PZ 0.00001 -0.00010 0.00006 0.00010 -0.00189 121 17 P 1S -0.27410 0.00000 0.00000 0.00000 0.04869 122 2S 1.02363 0.00000 0.00000 0.00000 -0.22108 123 2PX 0.00000 0.99156 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.99156 0.00000 125 2PZ 0.00000 0.00000 0.99156 0.00000 0.00000 126 3S 0.07954 0.00000 0.00000 0.00000 0.44448 127 3PX 0.00000 0.03078 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.03078 0.00000 129 3PZ 0.00000 0.00000 0.03078 0.00000 0.00000 130 4S -0.02336 0.00000 0.00000 0.00000 0.04211 131 4PX 0.00000 -0.01051 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.01051 0.00000 133 4PZ 0.00000 0.00000 -0.01051 0.00000 0.00000 134 5XX -0.01862 0.00000 0.00000 0.00000 -0.00135 135 5YY -0.01862 0.00000 0.00000 0.00000 -0.00135 136 5ZZ -0.01862 0.00000 0.00000 0.00000 -0.00135 137 5XY 0.00000 0.00000 0.00122 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00122 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 -- -0.89081 -0.89081 -0.89081 -0.73301 -0.63370 1 1 C 1S -0.10048 -0.10048 -0.10048 0.05484 0.01265 2 2S 0.19378 0.19378 0.19378 -0.10912 -0.02081 3 2PX -0.00400 -0.00400 0.01160 -0.08706 -0.13114 4 2PY -0.00400 0.01160 -0.00400 -0.08706 0.09964 5 2PZ 0.01160 -0.00400 -0.00400 -0.08706 -0.13114 6 3S 0.18837 0.18837 0.18837 -0.12178 -0.06143 7 3PX -0.00552 -0.00552 -0.00221 -0.02258 -0.04214 8 3PY -0.00552 -0.00221 -0.00552 -0.02258 0.04727 9 3PZ -0.00221 -0.00552 -0.00552 -0.02258 -0.04214 10 4XX -0.00346 -0.00346 -0.00450 0.00321 0.00358 11 4YY -0.00346 -0.00450 -0.00346 0.00321 -0.00281 12 4ZZ -0.00450 -0.00346 -0.00346 0.00321 0.00358 13 4XY 0.00078 -0.00010 -0.00010 0.00602 0.00477 14 4XZ -0.00010 0.00078 -0.00010 0.00602 -0.00260 15 4YZ -0.00010 -0.00010 0.00078 0.00602 0.00477 16 2 H 1S 0.06420 0.07225 0.07225 -0.07238 0.02638 17 2S 0.01431 0.02225 0.02225 -0.04160 0.01560 18 3PX -0.00354 -0.00457 -0.00396 0.00179 -0.00370 19 3PY -0.00354 -0.00396 -0.00457 0.00179 0.00055 20 3PZ 0.00384 0.00349 0.00349 -0.00475 -0.00285 21 3 H 1S 0.07225 0.07225 0.06420 -0.07238 0.02638 22 2S 0.02225 0.02225 0.01431 -0.04160 0.01560 23 3PX 0.00349 0.00349 0.00384 -0.00475 -0.00285 24 3PY -0.00457 -0.00396 -0.00354 0.00179 0.00055 25 3PZ -0.00396 -0.00457 -0.00354 0.00179 -0.00370 26 4 H 1S 0.07225 0.06420 0.07225 -0.07238 -0.13669 27 2S 0.02225 0.01431 0.02225 -0.04160 -0.09480 28 3PX -0.00457 -0.00354 -0.00396 0.00179 0.00313 29 3PY 0.00349 0.00384 0.00349 -0.00475 -0.00231 30 3PZ -0.00396 -0.00354 -0.00457 0.00179 0.00313 31 5 C 1S -0.10048 0.10048 0.10048 0.05484 -0.01265 32 2S 0.19378 -0.19378 -0.19378 -0.10912 0.02081 33 2PX 0.00400 -0.00400 0.01160 0.08706 -0.13114 34 2PY 0.00400 0.01160 -0.00400 0.08706 0.09964 35 2PZ 0.01160 0.00400 0.00400 -0.08706 0.13114 36 3S 0.18837 -0.18837 -0.18837 -0.12178 0.06143 37 3PX 0.00552 -0.00552 -0.00221 0.02258 -0.04214 38 3PY 0.00552 -0.00221 -0.00552 0.02258 0.04727 39 3PZ -0.00221 0.00552 0.00552 -0.02258 0.04214 40 4XX -0.00346 0.00346 0.00450 0.00321 -0.00358 41 4YY -0.00346 0.00450 0.00346 0.00321 0.00281 42 4ZZ -0.00450 0.00346 0.00346 0.00321 -0.00358 43 4XY 0.00078 0.00010 0.00010 0.00602 -0.00477 44 4XZ 0.00010 0.00078 -0.00010 -0.00602 -0.00260 45 4YZ 0.00010 -0.00010 0.00078 -0.00602 0.00477 46 6 H 1S 0.07225 -0.06420 -0.07225 -0.07238 0.13669 47 2S 0.02225 -0.01431 -0.02225 -0.04160 0.09480 48 3PX 0.00457 -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 0.00457 0.00179 -0.00313 51 7 H 1S 0.06420 -0.07225 -0.07225 -0.07238 -0.02638 52 2S 0.01431 -0.02225 -0.02225 -0.04160 -0.01560 53 3PX 0.00354 -0.00457 -0.00396 -0.00179 -0.00370 54 3PY 0.00354 -0.00396 -0.00457 -0.00179 0.00055 55 3PZ 0.00384 -0.00349 -0.00349 -0.00475 0.00285 56 8 H 1S 0.07225 -0.07225 -0.06420 -0.07238 -0.02638 57 2S 0.02225 -0.02225 -0.01431 -0.04160 -0.01560 58 3PX -0.00349 0.00349 0.00384 0.00475 -0.00285 59 3PY 0.00457 -0.00396 -0.00354 -0.00179 0.00055 60 3PZ -0.00396 0.00457 0.00354 0.00179 0.00370 61 9 C 1S 0.10048 0.10048 -0.10048 0.05484 -0.01265 62 2S -0.19378 -0.19378 0.19378 -0.10912 0.02081 63 2PX 0.00400 0.00400 0.01160 -0.08706 0.13114 64 2PY -0.00400 0.01160 0.00400 0.08706 0.09964 65 2PZ 0.01160 -0.00400 0.00400 0.08706 -0.13114 66 3S -0.18837 -0.18837 0.18837 -0.12178 0.06143 67 3PX 0.00552 0.00552 -0.00221 -0.02258 0.04214 68 3PY -0.00552 -0.00221 0.00552 0.02258 0.04727 69 3PZ -0.00221 -0.00552 0.00552 0.02258 -0.04214 70 4XX 0.00346 0.00346 -0.00450 0.00321 -0.00358 71 4YY 0.00346 0.00450 -0.00346 0.00321 0.00281 72 4ZZ 0.00450 0.00346 -0.00346 0.00321 -0.00358 73 4XY 0.00078 -0.00010 0.00010 -0.00602 0.00477 74 4XZ -0.00010 0.00078 0.00010 -0.00602 -0.00260 75 4YZ 0.00010 0.00010 0.00078 0.00602 -0.00477 76 10 H 1S -0.07225 -0.07225 0.06420 -0.07238 -0.02638 77 2S -0.02225 -0.02225 0.01431 -0.04160 -0.01560 78 3PX -0.00349 -0.00349 0.00384 -0.00475 0.00285 79 3PY -0.00457 -0.00396 0.00354 -0.00179 0.00055 80 3PZ -0.00396 -0.00457 0.00354 -0.00179 -0.00370 81 11 H 1S -0.07225 -0.06420 0.07225 -0.07238 0.13669 82 2S -0.02225 -0.01431 0.02225 -0.04160 0.09480 83 3PX 0.00457 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 0.00457 -0.00179 0.00313 86 12 H 1S -0.06420 -0.07225 0.07225 -0.07238 -0.02638 87 2S -0.01431 -0.02225 0.02225 -0.04160 -0.01560 88 3PX 0.00354 0.00457 -0.00396 0.00179 0.00370 89 3PY -0.00354 -0.00396 0.00457 -0.00179 0.00055 90 3PZ 0.00384 0.00349 -0.00349 0.00475 -0.00285 91 13 C 1S 0.10048 -0.10048 0.10048 0.05484 0.01265 92 2S -0.19378 0.19378 -0.19378 -0.10912 -0.02081 93 2PX -0.00400 0.00400 0.01160 0.08706 0.13114 94 2PY 0.00400 0.01160 0.00400 -0.08706 0.09964 95 2PZ 0.01160 0.00400 -0.00400 0.08706 0.13114 96 3S -0.18837 0.18837 -0.18837 -0.12178 -0.06143 97 3PX -0.00552 0.00552 -0.00221 0.02258 0.04214 98 3PY 0.00552 -0.00221 0.00552 -0.02258 0.04727 99 3PZ -0.00221 0.00552 -0.00552 0.02258 0.04214 100 4XX 0.00346 -0.00346 0.00450 0.00321 0.00358 101 4YY 0.00346 -0.00450 0.00346 0.00321 -0.00281 102 4ZZ 0.00450 -0.00346 0.00346 0.00321 0.00358 103 4XY 0.00078 0.00010 -0.00010 -0.00602 -0.00477 104 4XZ 0.00010 0.00078 0.00010 0.00602 -0.00260 105 4YZ -0.00010 0.00010 0.00078 -0.00602 -0.00477 106 14 H 1S -0.07225 0.07225 -0.06420 -0.07238 0.02638 107 2S -0.02225 0.02225 -0.01431 -0.04160 0.01560 108 3PX 0.00349 -0.00349 0.00384 0.00475 0.00285 109 3PY 0.00457 -0.00396 0.00354 0.00179 0.00055 110 3PZ -0.00396 0.00457 -0.00354 -0.00179 0.00370 111 15 H 1S -0.07225 0.06420 -0.07225 -0.07238 -0.13669 112 2S -0.02225 0.01431 -0.02225 -0.04160 -0.09480 113 3PX -0.00457 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 -0.00457 -0.00179 -0.00313 116 16 H 1S -0.06420 0.07225 -0.07225 -0.07238 0.02638 117 2S -0.01431 0.02225 -0.02225 -0.04160 0.01560 118 3PX -0.00354 0.00457 -0.00396 -0.00179 0.00370 119 3PY 0.00354 -0.00396 0.00457 0.00179 0.00055 120 3PZ 0.00384 -0.00349 0.00349 0.00475 0.00285 121 17 P 1S 0.00000 0.00000 0.00000 0.04868 0.00000 122 2S 0.00000 0.00000 0.00000 -0.21783 0.00000 123 2PX 0.00000 0.00000 -0.07492 0.00000 0.00000 124 2PY 0.00000 -0.07492 0.00000 0.00000 -0.10869 125 2PZ -0.07492 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.50106 0.00000 127 3PX 0.00000 0.00000 0.16750 0.00000 0.00000 128 3PY 0.00000 0.16750 0.00000 0.00000 0.27209 129 3PZ 0.16750 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.20426 0.00000 131 4PX 0.00000 0.00000 -0.00386 0.00000 0.00000 132 4PY 0.00000 -0.00386 0.00000 0.00000 0.14667 133 4PZ -0.00386 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 -0.00840 139 5YZ 0.00000 0.00000 0.03678 0.00000 0.00000 16 17 18 19 20 (T2)--O (T2)--O (E)--O (E)--O (T1)--O Eigenvalues -- -0.63370 -0.63370 -0.60223 -0.60223 -0.57875 1 1 C 1S 0.01265 0.01265 0.00000 0.00000 0.00000 2 2S -0.02081 -0.02081 0.00000 0.00000 0.00000 3 2PX 0.09964 -0.13114 -0.14438 -0.11526 0.16565 4 2PY -0.13114 -0.13114 0.17201 -0.06741 -0.16565 5 2PZ -0.13114 0.09964 -0.02763 0.18267 0.00000 6 3S -0.06143 -0.06143 0.00000 0.00000 0.00000 7 3PX 0.04727 -0.04214 -0.08395 -0.06702 0.08167 8 3PY -0.04214 -0.04214 0.10001 -0.03919 -0.08167 9 3PZ -0.04214 0.04727 -0.01607 0.10621 0.00000 10 4XX -0.00281 0.00358 0.00229 0.00183 -0.00182 11 4YY 0.00358 0.00358 -0.00273 0.00107 0.00182 12 4ZZ 0.00358 -0.00281 0.00044 -0.00290 0.00000 13 4XY 0.00477 -0.00260 0.00102 -0.00672 0.00000 14 4XZ 0.00477 0.00477 -0.00633 0.00248 0.00808 15 4YZ -0.00260 0.00477 0.00531 0.00424 -0.00808 16 2 H 1S 0.02638 -0.13669 0.01975 -0.13060 0.00000 17 2S 0.01560 -0.09480 0.01219 -0.08062 0.00000 18 3PX 0.00055 0.00313 -0.00324 0.00258 0.00264 19 3PY -0.00370 0.00313 0.00233 0.00342 -0.00264 20 3PZ -0.00285 -0.00231 0.00006 -0.00040 0.00000 21 3 H 1S -0.13669 0.02638 0.10322 0.08241 -0.12419 22 2S -0.09480 0.01560 0.06372 0.05087 -0.09009 23 3PX -0.00231 -0.00285 0.00032 0.00025 -0.00060 24 3PY 0.00313 -0.00370 -0.00061 -0.00410 0.00114 25 3PZ 0.00313 0.00055 -0.00413 0.00031 0.00410 26 4 H 1S 0.02638 0.02638 -0.12298 0.04819 0.12419 27 2S 0.01560 0.01560 -0.07591 0.02975 0.09009 28 3PX 0.00055 -0.00370 0.00180 -0.00373 -0.00114 29 3PY -0.00285 -0.00285 -0.00038 0.00015 0.00060 30 3PZ -0.00370 0.00055 0.00386 0.00152 -0.00410 31 5 C 1S -0.01265 0.01265 0.00000 0.00000 0.00000 32 2S 0.02081 -0.02081 0.00000 0.00000 0.00000 33 2PX 0.09964 0.13114 0.14438 0.11526 -0.16565 34 2PY -0.13114 0.13114 -0.17201 0.06741 0.16565 35 2PZ 0.13114 0.09964 -0.02763 0.18267 0.00000 36 3S 0.06143 -0.06143 0.00000 0.00000 0.00000 37 3PX 0.04727 0.04214 0.08395 0.06702 -0.08167 38 3PY -0.04214 0.04214 -0.10001 0.03919 0.08167 39 3PZ 0.04214 0.04727 -0.01607 0.10621 0.00000 40 4XX 0.00281 0.00358 0.00229 0.00183 -0.00182 41 4YY -0.00358 0.00358 -0.00273 0.00107 0.00182 42 4ZZ -0.00358 -0.00281 0.00044 -0.00290 0.00000 43 4XY -0.00477 -0.00260 0.00102 -0.00672 0.00000 44 4XZ 0.00477 -0.00477 0.00633 -0.00248 -0.00808 45 4YZ -0.00260 -0.00477 -0.00531 -0.00424 0.00808 46 6 H 1S -0.02638 0.02638 -0.12298 0.04819 0.12419 47 2S -0.01560 0.01560 -0.07591 0.02975 0.09009 48 3PX 0.00055 0.00370 -0.00180 0.00373 0.00114 49 3PY -0.00285 0.00285 0.00038 -0.00015 -0.00060 50 3PZ 0.00370 0.00055 0.00386 0.00152 -0.00410 51 7 H 1S -0.02638 -0.13669 0.01975 -0.13060 0.00000 52 2S -0.01560 -0.09480 0.01219 -0.08062 0.00000 53 3PX 0.00055 -0.00313 0.00324 -0.00258 -0.00264 54 3PY -0.00370 -0.00313 -0.00233 -0.00342 0.00264 55 3PZ 0.00285 -0.00231 0.00006 -0.00040 0.00000 56 8 H 1S 0.13669 0.02638 0.10322 0.08241 -0.12419 57 2S 0.09480 0.01560 0.06372 0.05087 -0.09009 58 3PX -0.00231 0.00285 -0.00032 -0.00025 0.00060 59 3PY 0.00313 0.00370 0.00061 0.00410 -0.00114 60 3PZ -0.00313 0.00055 -0.00413 0.00031 0.00410 61 9 C 1S 0.01265 -0.01265 0.00000 0.00000 0.00000 62 2S -0.02081 0.02081 0.00000 0.00000 0.00000 63 2PX 0.09964 0.13114 -0.14438 -0.11526 -0.16565 64 2PY 0.13114 -0.13114 -0.17201 0.06741 -0.16565 65 2PZ 0.13114 0.09964 0.02763 -0.18267 0.00000 66 3S -0.06143 0.06143 0.00000 0.00000 0.00000 67 3PX 0.04727 0.04214 -0.08395 -0.06702 -0.08167 68 3PY 0.04214 -0.04214 -0.10001 0.03919 -0.08167 69 3PZ 0.04214 0.04727 0.01607 -0.10621 0.00000 70 4XX -0.00281 -0.00358 0.00229 0.00183 0.00182 71 4YY 0.00358 -0.00358 -0.00273 0.00107 -0.00182 72 4ZZ 0.00358 0.00281 0.00044 -0.00290 0.00000 73 4XY -0.00477 -0.00260 -0.00102 0.00672 0.00000 74 4XZ -0.00477 0.00477 0.00633 -0.00248 0.00808 75 4YZ -0.00260 -0.00477 0.00531 0.00424 0.00808 76 10 H 1S -0.13669 -0.02638 0.10322 0.08241 0.12419 77 2S -0.09480 -0.01560 0.06372 0.05087 0.09009 78 3PX -0.00231 0.00285 0.00032 0.00025 0.00060 79 3PY -0.00313 -0.00370 0.00061 0.00410 0.00114 80 3PZ -0.00313 0.00055 0.00413 -0.00031 0.00410 81 11 H 1S 0.02638 -0.02638 -0.12298 0.04819 -0.12419 82 2S 0.01560 -0.01560 -0.07591 0.02975 -0.09009 83 3PX 0.00055 0.00370 0.00180 -0.00373 0.00114 84 3PY 0.00285 -0.00285 0.00038 -0.00015 0.00060 85 3PZ 0.00370 0.00055 -0.00386 -0.00152 -0.00410 86 12 H 1S 0.02638 0.13669 0.01975 -0.13060 0.00000 87 2S 0.01560 0.09480 0.01219 -0.08062 0.00000 88 3PX 0.00055 -0.00313 -0.00324 0.00258 -0.00264 89 3PY 0.00370 0.00313 -0.00233 -0.00342 -0.00264 90 3PZ 0.00285 -0.00231 -0.00006 0.00040 0.00000 91 13 C 1S -0.01265 -0.01265 0.00000 0.00000 0.00000 92 2S 0.02081 0.02081 0.00000 0.00000 0.00000 93 2PX 0.09964 -0.13114 0.14438 0.11526 0.16565 94 2PY 0.13114 0.13114 0.17201 -0.06741 0.16565 95 2PZ -0.13114 0.09964 0.02763 -0.18267 0.00000 96 3S 0.06143 0.06143 0.00000 0.00000 0.00000 97 3PX 0.04727 -0.04214 0.08395 0.06702 0.08167 98 3PY 0.04214 0.04214 0.10001 -0.03919 0.08167 99 3PZ -0.04214 0.04727 0.01607 -0.10621 0.00000 100 4XX 0.00281 -0.00358 0.00229 0.00183 0.00182 101 4YY -0.00358 -0.00358 -0.00273 0.00107 -0.00182 102 4ZZ -0.00358 0.00281 0.00044 -0.00290 0.00000 103 4XY 0.00477 -0.00260 -0.00102 0.00672 0.00000 104 4XZ -0.00477 -0.00477 -0.00633 0.00248 -0.00808 105 4YZ -0.00260 0.00477 -0.00531 -0.00424 -0.00808 106 14 H 1S 0.13669 -0.02638 0.10322 0.08241 0.12419 107 2S 0.09480 -0.01560 0.06372 0.05087 0.09009 108 3PX -0.00231 -0.00285 -0.00032 -0.00025 -0.00060 109 3PY -0.00313 0.00370 -0.00061 -0.00410 -0.00114 110 3PZ 0.00313 0.00055 0.00413 -0.00031 0.00410 111 15 H 1S -0.02638 -0.02638 -0.12298 0.04819 -0.12419 112 2S -0.01560 -0.01560 -0.07591 0.02975 -0.09009 113 3PX 0.00055 -0.00370 -0.00180 0.00373 -0.00114 114 3PY 0.00285 0.00285 -0.00038 0.00015 -0.00060 115 3PZ -0.00370 0.00055 -0.00386 -0.00152 -0.00410 116 16 H 1S -0.02638 0.13669 0.01975 -0.13060 0.00000 117 2S -0.01560 0.09480 0.01219 -0.08062 0.00000 118 3PX 0.00055 0.00313 0.00324 -0.00258 0.00264 119 3PY 0.00370 -0.00313 0.00233 0.00342 0.00264 120 3PZ -0.00285 -0.00231 -0.00006 0.00040 0.00000 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 -0.10869 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.10869 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.27209 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.27209 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.14667 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.14667 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 -0.04061 -0.03242 0.00000 135 5YY 0.00000 0.00000 0.04838 -0.01896 0.00000 136 5ZZ 0.00000 0.00000 -0.00777 0.05138 0.00000 137 5XY 0.00000 -0.00840 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ -0.00840 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--O (T1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53926 1 1 C 1S 0.00000 0.00000 -0.00875 -0.00875 -0.00875 2 2S 0.00000 0.00000 0.01557 0.01557 0.01557 3 2PX 0.16565 0.00000 -0.07389 -0.21564 -0.07389 4 2PY 0.00000 0.16565 -0.21564 -0.07389 -0.07389 5 2PZ -0.16565 -0.16565 -0.07389 -0.07389 -0.21564 6 3S 0.00000 0.00000 0.06326 0.06326 0.06326 7 3PX 0.08167 0.00000 -0.04542 -0.10434 -0.04542 8 3PY 0.00000 0.08167 -0.10434 -0.04542 -0.04542 9 3PZ -0.08167 -0.08167 -0.04542 -0.04542 -0.10434 10 4XX -0.00182 0.00000 0.00055 -0.00122 0.00055 11 4YY 0.00000 -0.00182 -0.00122 0.00055 0.00055 12 4ZZ 0.00182 0.00182 0.00055 0.00055 -0.00122 13 4XY 0.00808 0.00808 0.00173 0.00173 0.01232 14 4XZ 0.00000 -0.00808 0.01232 0.00173 0.00173 15 4YZ -0.00808 0.00000 0.00173 0.01232 0.00173 16 2 H 1S 0.12419 0.12419 -0.08076 -0.08076 0.03849 17 2S 0.09009 0.09009 -0.07438 -0.07438 0.03603 18 3PX -0.00114 -0.00410 0.00087 -0.00175 -0.00237 19 3PY -0.00410 -0.00114 -0.00175 0.00087 -0.00237 20 3PZ 0.00060 0.00060 -0.00399 -0.00399 -0.00312 21 3 H 1S -0.12419 0.00000 -0.08076 0.03849 -0.08076 22 2S -0.09009 0.00000 -0.07438 0.03603 -0.07438 23 3PX -0.00060 0.00000 -0.00399 -0.00312 -0.00399 24 3PY 0.00410 0.00264 -0.00175 -0.00237 0.00087 25 3PZ 0.00114 -0.00264 0.00087 -0.00237 -0.00175 26 4 H 1S 0.00000 -0.12419 0.03849 -0.08076 -0.08076 27 2S 0.00000 -0.09009 0.03603 -0.07438 -0.07438 28 3PX 0.00264 0.00410 -0.00237 -0.00175 0.00087 29 3PY 0.00000 -0.00060 -0.00312 -0.00399 -0.00399 30 3PZ -0.00264 0.00114 -0.00237 0.00087 -0.00175 31 5 C 1S 0.00000 0.00000 0.00875 0.00875 -0.00875 32 2S 0.00000 0.00000 -0.01557 -0.01557 0.01557 33 2PX 0.16565 0.00000 -0.07389 -0.21564 0.07389 34 2PY 0.00000 0.16565 -0.21564 -0.07389 0.07389 35 2PZ 0.16565 0.16565 0.07389 0.07389 -0.21564 36 3S 0.00000 0.00000 -0.06326 -0.06326 0.06326 37 3PX 0.08167 0.00000 -0.04542 -0.10434 0.04542 38 3PY 0.00000 0.08167 -0.10434 -0.04542 0.04542 39 3PZ 0.08167 0.08167 0.04542 0.04542 -0.10434 40 4XX 0.00182 0.00000 -0.00055 0.00122 0.00055 41 4YY 0.00000 0.00182 0.00122 -0.00055 0.00055 42 4ZZ -0.00182 -0.00182 -0.00055 -0.00055 -0.00122 43 4XY -0.00808 -0.00808 -0.00173 -0.00173 0.01232 44 4XZ 0.00000 -0.00808 0.01232 0.00173 -0.00173 45 4YZ -0.00808 0.00000 0.00173 0.01232 -0.00173 46 6 H 1S 0.00000 0.12419 -0.03849 0.08076 -0.08076 47 2S 0.00000 0.09009 -0.03603 0.07438 -0.07438 48 3PX 0.00264 0.00410 -0.00237 -0.00175 -0.00087 49 3PY 0.00000 -0.00060 -0.00312 -0.00399 0.00399 50 3PZ 0.00264 -0.00114 0.00237 -0.00087 -0.00175 51 7 H 1S -0.12419 -0.12419 0.08076 0.08076 0.03849 52 2S -0.09009 -0.09009 0.07438 0.07438 0.03603 53 3PX -0.00114 -0.00410 0.00087 -0.00175 0.00237 54 3PY -0.00410 -0.00114 -0.00175 0.00087 0.00237 55 3PZ -0.00060 -0.00060 0.00399 0.00399 -0.00312 56 8 H 1S 0.12419 0.00000 0.08076 -0.03849 -0.08076 57 2S 0.09009 0.00000 0.07438 -0.03603 -0.07438 58 3PX -0.00060 0.00000 -0.00399 -0.00312 0.00399 59 3PY 0.00410 0.00264 -0.00175 -0.00237 -0.00087 60 3PZ -0.00114 0.00264 -0.00087 0.00237 -0.00175 61 9 C 1S 0.00000 0.00000 0.00875 -0.00875 0.00875 62 2S 0.00000 0.00000 -0.01557 0.01557 -0.01557 63 2PX -0.16565 0.00000 0.07389 -0.21564 0.07389 64 2PY 0.00000 -0.16565 -0.21564 0.07389 -0.07389 65 2PZ -0.16565 0.16565 -0.07389 0.07389 -0.21564 66 3S 0.00000 0.00000 -0.06326 0.06326 -0.06326 67 3PX -0.08167 0.00000 0.04542 -0.10434 0.04542 68 3PY 0.00000 -0.08167 -0.10434 0.04542 -0.04542 69 3PZ -0.08167 0.08167 -0.04542 0.04542 -0.10434 70 4XX 0.00182 0.00000 -0.00055 -0.00122 -0.00055 71 4YY 0.00000 -0.00182 0.00122 0.00055 -0.00055 72 4ZZ -0.00182 0.00182 -0.00055 0.00055 0.00122 73 4XY 0.00808 -0.00808 0.00173 -0.00173 0.01232 74 4XZ 0.00000 0.00808 0.01232 -0.00173 0.00173 75 4YZ 0.00808 0.00000 -0.00173 0.01232 -0.00173 76 10 H 1S 0.12419 0.00000 0.08076 0.03849 0.08076 77 2S 0.09009 0.00000 0.07438 0.03603 0.07438 78 3PX 0.00060 0.00000 0.00399 -0.00312 0.00399 79 3PY 0.00410 -0.00264 -0.00175 0.00237 0.00087 80 3PZ 0.00114 0.00264 0.00087 0.00237 -0.00175 81 11 H 1S 0.00000 -0.12419 -0.03849 -0.08076 0.08076 82 2S 0.00000 -0.09009 -0.03603 -0.07438 0.07438 83 3PX -0.00264 0.00410 0.00237 -0.00175 -0.00087 84 3PY 0.00000 0.00060 -0.00312 0.00399 -0.00399 85 3PZ -0.00264 -0.00114 -0.00237 -0.00087 -0.00175 86 12 H 1S -0.12419 0.12419 0.08076 -0.08076 -0.03849 87 2S -0.09009 0.09009 0.07438 -0.07438 -0.03603 88 3PX 0.00114 -0.00410 -0.00087 -0.00175 0.00237 89 3PY -0.00410 0.00114 -0.00175 -0.00087 -0.00237 90 3PZ 0.00060 -0.00060 -0.00399 0.00399 -0.00312 91 13 C 1S 0.00000 0.00000 -0.00875 0.00875 0.00875 92 2S 0.00000 0.00000 0.01557 -0.01557 -0.01557 93 2PX -0.16565 0.00000 0.07389 -0.21564 -0.07389 94 2PY 0.00000 -0.16565 -0.21564 0.07389 0.07389 95 2PZ 0.16565 -0.16565 0.07389 -0.07389 -0.21564 96 3S 0.00000 0.00000 0.06326 -0.06326 -0.06326 97 3PX -0.08167 0.00000 0.04542 -0.10434 -0.04542 98 3PY 0.00000 -0.08167 -0.10434 0.04542 0.04542 99 3PZ 0.08167 -0.08167 0.04542 -0.04542 -0.10434 100 4XX -0.00182 0.00000 0.00055 0.00122 -0.00055 101 4YY 0.00000 0.00182 -0.00122 -0.00055 -0.00055 102 4ZZ 0.00182 -0.00182 0.00055 -0.00055 0.00122 103 4XY -0.00808 0.00808 -0.00173 0.00173 0.01232 104 4XZ 0.00000 0.00808 0.01232 -0.00173 -0.00173 105 4YZ 0.00808 0.00000 -0.00173 0.01232 0.00173 106 14 H 1S -0.12419 0.00000 -0.08076 -0.03849 0.08076 107 2S -0.09009 0.00000 -0.07438 -0.03603 0.07438 108 3PX 0.00060 0.00000 0.00399 -0.00312 -0.00399 109 3PY 0.00410 -0.00264 -0.00175 0.00237 -0.00087 110 3PZ -0.00114 -0.00264 -0.00087 -0.00237 -0.00175 111 15 H 1S 0.00000 0.12419 0.03849 0.08076 0.08076 112 2S 0.00000 0.09009 0.03603 0.07438 0.07438 113 3PX -0.00264 0.00410 0.00237 -0.00175 0.00087 114 3PY 0.00000 0.00060 -0.00312 0.00399 0.00399 115 3PZ 0.00264 0.00114 0.00237 0.00087 -0.00175 116 16 H 1S 0.12419 -0.12419 -0.08076 0.08076 -0.03849 117 2S 0.09009 -0.09009 -0.07438 0.07438 -0.03603 118 3PX 0.00114 -0.00410 -0.00087 -0.00175 -0.00237 119 3PY -0.00410 0.00114 -0.00175 -0.00087 0.00237 120 3PZ -0.00060 0.00060 0.00399 -0.00399 -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 0.00000 -0.14757 0.00000 124 2PY 0.00000 0.00000 -0.14757 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14757 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39017 0.00000 128 3PY 0.00000 0.00000 0.39017 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.39017 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.01329 0.00000 132 4PY 0.00000 0.00000 0.01329 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.01329 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 0.07995 138 5XZ 0.00000 0.00000 0.07995 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.07995 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (A1)--V (A1)--V Eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10153 -0.05121 1 1 C 1S 0.05502 0.05502 0.05502 -0.07560 0.05347 2 2S -0.08391 -0.08391 -0.08391 0.10056 -0.10112 3 2PX 0.07151 0.07404 0.07404 0.02237 0.14417 4 2PY 0.07404 0.07151 0.07404 0.02237 0.14417 5 2PZ 0.07404 0.07404 0.07151 0.02237 0.14417 6 3S -0.69518 -0.69518 -0.69518 1.12539 -0.40349 7 3PX 0.19623 0.14182 0.14182 0.11166 0.32646 8 3PY 0.14182 0.19623 0.14182 0.11166 0.32646 9 3PZ 0.14182 0.14182 0.19623 0.11166 0.32646 10 4XX -0.01298 0.01529 0.01529 -0.00596 0.00430 11 4YY 0.01529 -0.01298 0.01529 -0.00596 0.00430 12 4ZZ 0.01529 0.01529 -0.01298 -0.00596 0.00430 13 4XY -0.00841 -0.00841 0.01714 0.00457 0.01019 14 4XZ -0.00841 0.01714 -0.00841 0.00457 0.01019 15 4YZ 0.01714 -0.00841 -0.00841 0.00457 0.01019 16 2 H 1S -0.03428 -0.03428 0.09727 -0.01449 -0.00275 17 2S -0.06693 -0.06693 0.38161 -0.48524 -0.06452 18 3PX 0.00137 0.00043 0.00554 0.00015 0.00599 19 3PY 0.00043 0.00137 0.00554 0.00015 0.00599 20 3PZ -0.00248 -0.00248 0.00466 0.00479 0.00576 21 3 H 1S 0.09727 -0.03428 -0.03428 -0.01449 -0.00275 22 2S 0.38161 -0.06693 -0.06693 -0.48524 -0.06452 23 3PX 0.00466 -0.00248 -0.00248 0.00479 0.00576 24 3PY 0.00554 0.00137 0.00043 0.00015 0.00599 25 3PZ 0.00554 0.00043 0.00137 0.00015 0.00599 26 4 H 1S -0.03428 0.09727 -0.03428 -0.01449 -0.00275 27 2S -0.06693 0.38161 -0.06693 -0.48524 -0.06452 28 3PX 0.00137 0.00554 0.00043 0.00015 0.00599 29 3PY -0.00248 0.00466 -0.00248 0.00479 0.00576 30 3PZ 0.00043 0.00554 0.00137 0.00015 0.00599 31 5 C 1S -0.05502 -0.05502 0.05502 -0.07560 0.05347 32 2S 0.08391 0.08391 -0.08391 0.10056 -0.10112 33 2PX 0.07151 0.07404 -0.07404 -0.02237 -0.14417 34 2PY 0.07404 0.07151 -0.07404 -0.02237 -0.14417 35 2PZ -0.07404 -0.07404 0.07151 0.02237 0.14417 36 3S 0.69518 0.69518 -0.69518 1.12539 -0.40349 37 3PX 0.19623 0.14182 -0.14182 -0.11166 -0.32646 38 3PY 0.14182 0.19623 -0.14182 -0.11166 -0.32646 39 3PZ -0.14182 -0.14182 0.19623 0.11166 0.32646 40 4XX 0.01298 -0.01529 0.01529 -0.00596 0.00430 41 4YY -0.01529 0.01298 0.01529 -0.00596 0.00430 42 4ZZ -0.01529 -0.01529 -0.01298 -0.00596 0.00430 43 4XY 0.00841 0.00841 0.01714 0.00457 0.01019 44 4XZ -0.00841 0.01714 0.00841 -0.00457 -0.01019 45 4YZ 0.01714 -0.00841 0.00841 -0.00457 -0.01019 46 6 H 1S 0.03428 -0.09727 -0.03428 -0.01449 -0.00275 47 2S 0.06693 -0.38161 -0.06693 -0.48524 -0.06452 48 3PX 0.00137 0.00554 -0.00043 -0.00015 -0.00599 49 3PY -0.00248 0.00466 0.00248 -0.00479 -0.00576 50 3PZ -0.00043 -0.00554 0.00137 0.00015 0.00599 51 7 H 1S 0.03428 0.03428 0.09727 -0.01449 -0.00275 52 2S 0.06693 0.06693 0.38161 -0.48524 -0.06452 53 3PX 0.00137 0.00043 -0.00554 -0.00015 -0.00599 54 3PY 0.00043 0.00137 -0.00554 -0.00015 -0.00599 55 3PZ 0.00248 0.00248 0.00466 0.00479 0.00576 56 8 H 1S -0.09727 0.03428 -0.03428 -0.01449 -0.00275 57 2S -0.38161 0.06693 -0.06693 -0.48524 -0.06452 58 3PX 0.00466 -0.00248 0.00248 -0.00479 -0.00576 59 3PY 0.00554 0.00137 -0.00043 -0.00015 -0.00599 60 3PZ -0.00554 -0.00043 0.00137 0.00015 0.00599 61 9 C 1S 0.05502 -0.05502 -0.05502 -0.07560 0.05347 62 2S -0.08391 0.08391 0.08391 0.10056 -0.10112 63 2PX 0.07151 -0.07404 -0.07404 0.02237 0.14417 64 2PY -0.07404 0.07151 0.07404 -0.02237 -0.14417 65 2PZ -0.07404 0.07404 0.07151 -0.02237 -0.14417 66 3S -0.69518 0.69518 0.69518 1.12539 -0.40349 67 3PX 0.19623 -0.14182 -0.14182 0.11166 0.32646 68 3PY -0.14182 0.19623 0.14182 -0.11166 -0.32646 69 3PZ -0.14182 0.14182 0.19623 -0.11166 -0.32646 70 4XX -0.01298 -0.01529 -0.01529 -0.00596 0.00430 71 4YY 0.01529 0.01298 -0.01529 -0.00596 0.00430 72 4ZZ 0.01529 -0.01529 0.01298 -0.00596 0.00430 73 4XY 0.00841 -0.00841 0.01714 -0.00457 -0.01019 74 4XZ 0.00841 0.01714 -0.00841 -0.00457 -0.01019 75 4YZ 0.01714 0.00841 0.00841 0.00457 0.01019 76 10 H 1S 0.09727 0.03428 0.03428 -0.01449 -0.00275 77 2S 0.38161 0.06693 0.06693 -0.48524 -0.06452 78 3PX 0.00466 0.00248 0.00248 0.00479 0.00576 79 3PY -0.00554 0.00137 0.00043 -0.00015 -0.00599 80 3PZ -0.00554 0.00043 0.00137 -0.00015 -0.00599 81 11 H 1S -0.03428 -0.09727 0.03428 -0.01449 -0.00275 82 2S -0.06693 -0.38161 0.06693 -0.48524 -0.06452 83 3PX 0.00137 -0.00554 -0.00043 0.00015 0.00599 84 3PY 0.00248 0.00466 -0.00248 -0.00479 -0.00576 85 3PZ -0.00043 0.00554 0.00137 -0.00015 -0.00599 86 12 H 1S -0.03428 0.03428 -0.09727 -0.01449 -0.00275 87 2S -0.06693 0.06693 -0.38161 -0.48524 -0.06452 88 3PX 0.00137 -0.00043 -0.00554 0.00015 0.00599 89 3PY -0.00043 0.00137 0.00554 -0.00015 -0.00599 90 3PZ 0.00248 -0.00248 0.00466 -0.00479 -0.00576 91 13 C 1S -0.05502 0.05502 -0.05502 -0.07560 0.05347 92 2S 0.08391 -0.08391 0.08391 0.10056 -0.10112 93 2PX 0.07151 -0.07404 0.07404 -0.02237 -0.14417 94 2PY -0.07404 0.07151 -0.07404 0.02237 0.14417 95 2PZ 0.07404 -0.07404 0.07151 -0.02237 -0.14417 96 3S 0.69518 -0.69518 0.69518 1.12539 -0.40349 97 3PX 0.19623 -0.14182 0.14182 -0.11166 -0.32646 98 3PY -0.14182 0.19623 -0.14182 0.11166 0.32646 99 3PZ 0.14182 -0.14182 0.19623 -0.11166 -0.32646 100 4XX 0.01298 0.01529 -0.01529 -0.00596 0.00430 101 4YY -0.01529 -0.01298 -0.01529 -0.00596 0.00430 102 4ZZ -0.01529 0.01529 0.01298 -0.00596 0.00430 103 4XY -0.00841 0.00841 0.01714 -0.00457 -0.01019 104 4XZ 0.00841 0.01714 0.00841 0.00457 0.01019 105 4YZ 0.01714 0.00841 -0.00841 -0.00457 -0.01019 106 14 H 1S -0.09727 -0.03428 0.03428 -0.01449 -0.00275 107 2S -0.38161 -0.06693 0.06693 -0.48524 -0.06452 108 3PX 0.00466 0.00248 -0.00248 -0.00479 -0.00576 109 3PY -0.00554 0.00137 -0.00043 0.00015 0.00599 110 3PZ 0.00554 -0.00043 0.00137 -0.00015 -0.00599 111 15 H 1S 0.03428 0.09727 0.03428 -0.01449 -0.00275 112 2S 0.06693 0.38161 0.06693 -0.48524 -0.06452 113 3PX 0.00137 -0.00554 0.00043 -0.00015 -0.00599 114 3PY 0.00248 0.00466 0.00248 0.00479 0.00576 115 3PZ 0.00043 -0.00554 0.00137 -0.00015 -0.00599 116 16 H 1S 0.03428 -0.03428 -0.09727 -0.01449 -0.00275 117 2S 0.06693 -0.06693 -0.38161 -0.48524 -0.06452 118 3PX 0.00137 -0.00043 0.00554 -0.00015 -0.00599 119 3PY -0.00043 0.00137 -0.00554 0.00015 0.00599 120 3PZ -0.00248 0.00248 0.00466 -0.00479 -0.00576 121 17 P 1S 0.00000 0.00000 0.00000 0.00697 0.06542 122 2S 0.00000 0.00000 0.00000 0.01998 -0.24748 123 2PX -0.15505 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.15505 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.15505 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.25401 0.94167 127 3PX 0.47399 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.47399 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.47399 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 -0.61282 1.50697 131 4PX 1.24762 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.24762 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.24762 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00552 0.01358 135 5YY 0.00000 0.00000 0.00000 0.00552 0.01358 136 5ZZ 0.00000 0.00000 0.00000 0.00552 0.01358 137 5XY 0.00000 0.00000 -0.17616 0.00000 0.00000 138 5XZ 0.00000 -0.17616 0.00000 0.00000 0.00000 139 5YZ -0.17616 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 1 1 C 1S 0.00000 0.00000 0.03557 0.03557 0.03557 2 2S 0.00000 0.00000 -0.01331 -0.01331 -0.01331 3 2PX -0.01261 0.08707 -0.19322 0.03719 0.03719 4 2PY 0.08171 -0.03262 0.03719 0.03719 -0.19322 5 2PZ -0.06911 -0.05445 0.03719 -0.19322 0.03719 6 3S 0.00000 0.00000 -0.74393 -0.74393 -0.74393 7 3PX -0.07526 0.51985 -0.52776 0.26305 0.26305 8 3PY 0.48784 -0.19475 0.26305 0.26305 -0.52776 9 3PZ -0.41258 -0.32510 0.26305 -0.52776 0.26305 10 4XX 0.00159 -0.01098 0.00285 0.00862 0.00862 11 4YY -0.01030 0.00411 0.00862 0.00862 0.00285 12 4ZZ 0.00871 0.00687 0.00862 0.00285 0.00862 13 4XY -0.01899 -0.01496 -0.00160 -0.00460 -0.00160 14 4XZ 0.02245 -0.00896 -0.00160 -0.00160 -0.00460 15 4YZ -0.00346 0.02393 -0.00460 -0.00160 -0.00160 16 2 H 1S -0.09825 -0.07742 0.02402 -0.00138 0.02402 17 2S -0.60943 -0.48022 0.53432 -0.46334 0.53432 18 3PX -0.00313 0.00037 -0.00228 0.00177 0.00174 19 3PY -0.00037 -0.00313 0.00174 0.00177 -0.00228 20 3PZ -0.00129 -0.00102 -0.00660 0.00100 -0.00660 21 3 H 1S -0.01792 0.12379 -0.00138 0.02402 0.02402 22 2S -0.11117 0.76789 -0.46334 0.53432 0.53432 23 3PX -0.00024 0.00163 0.00100 -0.00660 -0.00660 24 3PY 0.00189 0.00252 0.00177 0.00174 -0.00228 25 3PZ -0.00252 0.00188 0.00177 -0.00228 0.00174 26 4 H 1S 0.11617 -0.04638 0.02402 0.02402 -0.00138 27 2S 0.72060 -0.28767 0.53432 0.53432 -0.46334 28 3PX 0.00289 0.00124 -0.00228 0.00174 0.00177 29 3PY 0.00153 -0.00061 -0.00660 -0.00660 0.00100 30 3PZ 0.00124 -0.00289 0.00174 -0.00228 0.00177 31 5 C 1S 0.00000 0.00000 -0.03557 0.03557 -0.03557 32 2S 0.00000 0.00000 0.01331 -0.01331 0.01331 33 2PX 0.01261 -0.08707 -0.19322 -0.03719 0.03719 34 2PY -0.08171 0.03262 0.03719 -0.03719 -0.19322 35 2PZ -0.06911 -0.05445 -0.03719 -0.19322 -0.03719 36 3S 0.00000 0.00000 0.74393 -0.74393 0.74393 37 3PX 0.07526 -0.51985 -0.52776 -0.26305 0.26305 38 3PY -0.48784 0.19475 0.26305 -0.26305 -0.52776 39 3PZ -0.41258 -0.32510 -0.26305 -0.52776 -0.26305 40 4XX 0.00159 -0.01098 -0.00285 0.00862 -0.00862 41 4YY -0.01030 0.00411 -0.00862 0.00862 -0.00285 42 4ZZ 0.00871 0.00687 -0.00862 0.00285 -0.00862 43 4XY -0.01899 -0.01496 0.00160 -0.00460 0.00160 44 4XZ -0.02245 0.00896 -0.00160 0.00160 -0.00460 45 4YZ 0.00346 -0.02393 -0.00460 0.00160 -0.00160 46 6 H 1S 0.11617 -0.04638 -0.02402 0.02402 0.00138 47 2S 0.72060 -0.28767 -0.53432 0.53432 0.46334 48 3PX -0.00289 -0.00124 -0.00228 -0.00174 0.00177 49 3PY -0.00153 0.00061 -0.00660 0.00660 0.00100 50 3PZ 0.00124 -0.00289 -0.00174 -0.00228 -0.00177 51 7 H 1S -0.09825 -0.07742 -0.02402 -0.00138 -0.02402 52 2S -0.60943 -0.48022 -0.53432 -0.46334 -0.53432 53 3PX 0.00313 -0.00037 -0.00228 -0.00177 0.00174 54 3PY 0.00037 0.00313 0.00174 -0.00177 -0.00228 55 3PZ -0.00129 -0.00102 0.00660 0.00100 0.00660 56 8 H 1S -0.01792 0.12379 0.00138 0.02402 -0.02402 57 2S -0.11117 0.76789 0.46334 0.53432 -0.53432 58 3PX 0.00024 -0.00163 0.00100 0.00660 -0.00660 59 3PY -0.00189 -0.00252 0.00177 -0.00174 -0.00228 60 3PZ -0.00252 0.00188 -0.00177 -0.00228 -0.00174 61 9 C 1S 0.00000 0.00000 0.03557 -0.03557 -0.03557 62 2S 0.00000 0.00000 -0.01331 0.01331 0.01331 63 2PX -0.01261 0.08707 -0.19322 -0.03719 -0.03719 64 2PY -0.08171 0.03262 -0.03719 0.03719 -0.19322 65 2PZ 0.06911 0.05445 -0.03719 -0.19322 0.03719 66 3S 0.00000 0.00000 -0.74393 0.74393 0.74393 67 3PX -0.07526 0.51985 -0.52776 -0.26305 -0.26305 68 3PY -0.48784 0.19475 -0.26305 0.26305 -0.52776 69 3PZ 0.41258 0.32510 -0.26305 -0.52776 0.26305 70 4XX 0.00159 -0.01098 0.00285 -0.00862 -0.00862 71 4YY -0.01030 0.00411 0.00862 -0.00862 -0.00285 72 4ZZ 0.00871 0.00687 0.00862 -0.00285 -0.00862 73 4XY 0.01899 0.01496 0.00160 -0.00460 -0.00160 74 4XZ -0.02245 0.00896 0.00160 -0.00160 -0.00460 75 4YZ -0.00346 0.02393 -0.00460 0.00160 0.00160 76 10 H 1S -0.01792 0.12379 -0.00138 -0.02402 -0.02402 77 2S -0.11117 0.76789 -0.46334 -0.53432 -0.53432 78 3PX -0.00024 0.00163 0.00100 0.00660 0.00660 79 3PY -0.00189 -0.00252 -0.00177 0.00174 -0.00228 80 3PZ 0.00252 -0.00188 -0.00177 -0.00228 0.00174 81 11 H 1S 0.11617 -0.04638 0.02402 -0.02402 0.00138 82 2S 0.72060 -0.28767 0.53432 -0.53432 0.46334 83 3PX 0.00289 0.00124 -0.00228 -0.00174 -0.00177 84 3PY -0.00153 0.00061 0.00660 -0.00660 0.00100 85 3PZ -0.00124 0.00289 -0.00174 -0.00228 0.00177 86 12 H 1S -0.09825 -0.07742 0.02402 0.00138 -0.02402 87 2S -0.60943 -0.48022 0.53432 0.46334 -0.53432 88 3PX -0.00313 0.00037 -0.00228 -0.00177 -0.00174 89 3PY 0.00037 0.00313 -0.00174 0.00177 -0.00228 90 3PZ 0.00129 0.00102 0.00660 0.00100 -0.00660 91 13 C 1S 0.00000 0.00000 -0.03557 -0.03557 0.03557 92 2S 0.00000 0.00000 0.01331 0.01331 -0.01331 93 2PX 0.01261 -0.08707 -0.19322 0.03719 -0.03719 94 2PY 0.08171 -0.03262 -0.03719 -0.03719 -0.19322 95 2PZ 0.06911 0.05445 0.03719 -0.19322 -0.03719 96 3S 0.00000 0.00000 0.74393 0.74393 -0.74393 97 3PX 0.07526 -0.51985 -0.52776 0.26305 -0.26305 98 3PY 0.48784 -0.19475 -0.26305 -0.26305 -0.52776 99 3PZ 0.41258 0.32510 0.26305 -0.52776 -0.26305 100 4XX 0.00159 -0.01098 -0.00285 -0.00862 0.00862 101 4YY -0.01030 0.00411 -0.00862 -0.00862 0.00285 102 4ZZ 0.00871 0.00687 -0.00862 -0.00285 0.00862 103 4XY 0.01899 0.01496 -0.00160 -0.00460 0.00160 104 4XZ 0.02245 -0.00896 0.00160 0.00160 -0.00460 105 4YZ 0.00346 -0.02393 -0.00460 -0.00160 0.00160 106 14 H 1S -0.01792 0.12379 0.00138 -0.02402 0.02402 107 2S -0.11117 0.76789 0.46334 -0.53432 0.53432 108 3PX 0.00024 -0.00163 0.00100 -0.00660 0.00660 109 3PY 0.00189 0.00252 -0.00177 -0.00174 -0.00228 110 3PZ 0.00252 -0.00188 0.00177 -0.00228 -0.00174 111 15 H 1S 0.11617 -0.04638 -0.02402 -0.02402 -0.00138 112 2S 0.72060 -0.28767 -0.53432 -0.53432 -0.46334 113 3PX -0.00289 -0.00124 -0.00228 0.00174 -0.00177 114 3PY 0.00153 -0.00061 0.00660 0.00660 0.00100 115 3PZ -0.00124 0.00289 0.00174 -0.00228 -0.00177 116 16 H 1S -0.09825 -0.07742 -0.02402 0.00138 0.02402 117 2S -0.60943 -0.48022 -0.53432 0.46334 0.53432 118 3PX 0.00313 -0.00037 -0.00228 0.00177 -0.00174 119 3PY -0.00037 -0.00313 -0.00174 -0.00177 -0.00228 120 3PZ 0.00129 0.00102 -0.00660 0.00100 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 0.01125 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.01125 125 2PZ 0.00000 0.00000 0.00000 0.01125 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.07144 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.07144 129 3PZ 0.00000 0.00000 0.00000 -0.07144 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 1.04238 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 1.04238 133 4PZ 0.00000 0.00000 0.00000 1.04238 0.00000 134 5XX -0.02677 0.18492 0.00000 0.00000 0.00000 135 5YY 0.17353 -0.06927 0.00000 0.00000 0.00000 136 5ZZ -0.14676 -0.11564 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00567 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00567 139 5YZ 0.00000 0.00000 0.00567 0.00000 0.00000 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 0.00633 0.00633 0.00633 0.02555 0.02555 1 1 C 1S -0.04037 -0.04037 -0.04037 0.00000 0.00000 2 2S 0.07183 0.07183 0.07183 0.00000 0.00000 3 2PX 0.12783 0.12783 0.03416 -0.16504 0.16504 4 2PY 0.12783 0.03416 0.12783 0.00000 -0.16504 5 2PZ 0.03416 0.12783 0.12783 0.16504 0.00000 6 3S 0.64897 0.64897 0.64897 0.00000 0.00000 7 3PX 0.46357 0.46357 -0.05897 -0.46992 0.46992 8 3PY 0.46357 -0.05897 0.46357 0.00000 -0.46992 9 3PZ -0.05897 0.46357 0.46357 0.46992 0.00000 10 4XX 0.00518 0.00518 -0.01581 0.00003 -0.00003 11 4YY 0.00518 -0.01581 0.00518 0.00000 0.00003 12 4ZZ -0.01581 0.00518 0.00518 -0.00003 0.00000 13 4XY 0.00628 0.00344 0.00344 0.00894 0.00000 14 4XZ 0.00344 0.00628 0.00344 0.00000 -0.00894 15 4YZ 0.00344 0.00344 0.00628 -0.00894 0.00894 16 2 H 1S -0.02970 -0.01818 -0.01818 0.05685 0.00000 17 2S -0.88850 -0.38352 -0.38352 0.77324 0.00000 18 3PX 0.00216 0.00122 -0.00422 0.00137 0.00566 19 3PY 0.00216 -0.00422 0.00122 0.00500 -0.00566 20 3PZ 0.00845 0.00278 0.00278 -0.00135 0.00000 21 3 H 1S -0.01818 -0.01818 -0.02970 -0.05685 0.05685 22 2S -0.38352 -0.38352 -0.88850 -0.77324 0.77324 23 3PX 0.00278 0.00278 0.00845 0.00135 -0.00135 24 3PY 0.00122 -0.00422 0.00216 -0.00500 0.00137 25 3PZ -0.00422 0.00122 0.00216 -0.00137 0.00500 26 4 H 1S -0.01818 -0.02970 -0.01818 0.00000 -0.05685 27 2S -0.38352 -0.88850 -0.38352 0.00000 -0.77324 28 3PX 0.00122 0.00216 -0.00422 -0.00566 -0.00137 29 3PY 0.00278 0.00845 0.00278 0.00000 0.00135 30 3PZ -0.00422 0.00216 0.00122 0.00566 -0.00500 31 5 C 1S -0.04037 0.04037 0.04037 0.00000 0.00000 32 2S 0.07183 -0.07183 -0.07183 0.00000 0.00000 33 2PX -0.12783 0.12783 0.03416 -0.16504 -0.16504 34 2PY -0.12783 0.03416 0.12783 0.00000 0.16504 35 2PZ 0.03416 -0.12783 -0.12783 -0.16504 0.00000 36 3S 0.64897 -0.64897 -0.64897 0.00000 0.00000 37 3PX -0.46357 0.46357 -0.05897 -0.46992 -0.46992 38 3PY -0.46357 -0.05897 0.46357 0.00000 0.46992 39 3PZ -0.05897 -0.46357 -0.46357 -0.46992 0.00000 40 4XX 0.00518 -0.00518 0.01581 -0.00003 -0.00003 41 4YY 0.00518 0.01581 -0.00518 0.00000 0.00003 42 4ZZ -0.01581 -0.00518 -0.00518 0.00003 0.00000 43 4XY 0.00628 -0.00344 -0.00344 -0.00894 0.00000 44 4XZ -0.00344 0.00628 0.00344 0.00000 0.00894 45 4YZ -0.00344 0.00344 0.00628 -0.00894 -0.00894 46 6 H 1S -0.01818 0.02970 0.01818 0.00000 -0.05685 47 2S -0.38352 0.88850 0.38352 0.00000 -0.77324 48 3PX -0.00122 0.00216 -0.00422 -0.00566 0.00137 49 3PY -0.00278 0.00845 0.00278 0.00000 -0.00135 50 3PZ -0.00422 -0.00216 -0.00122 -0.00566 -0.00500 51 7 H 1S -0.02970 0.01818 0.01818 -0.05685 0.00000 52 2S -0.88850 0.38352 0.38352 -0.77324 0.00000 53 3PX -0.00216 0.00122 -0.00422 0.00137 -0.00566 54 3PY -0.00216 -0.00422 0.00122 0.00500 0.00566 55 3PZ 0.00845 -0.00278 -0.00278 0.00135 0.00000 56 8 H 1S -0.01818 0.01818 0.02970 0.05685 0.05685 57 2S -0.38352 0.38352 0.88850 0.77324 0.77324 58 3PX -0.00278 0.00278 0.00845 0.00135 0.00135 59 3PY -0.00122 -0.00422 0.00216 -0.00500 -0.00137 60 3PZ -0.00422 -0.00122 -0.00216 0.00137 0.00500 61 9 C 1S 0.04037 0.04037 -0.04037 0.00000 0.00000 62 2S -0.07183 -0.07183 0.07183 0.00000 0.00000 63 2PX -0.12783 -0.12783 0.03416 0.16504 -0.16504 64 2PY 0.12783 0.03416 -0.12783 0.00000 -0.16504 65 2PZ 0.03416 0.12783 -0.12783 0.16504 0.00000 66 3S -0.64897 -0.64897 0.64897 0.00000 0.00000 67 3PX -0.46357 -0.46357 -0.05897 0.46992 -0.46992 68 3PY 0.46357 -0.05897 -0.46357 0.00000 -0.46992 69 3PZ -0.05897 0.46357 -0.46357 0.46992 0.00000 70 4XX -0.00518 -0.00518 -0.01581 -0.00003 0.00003 71 4YY -0.00518 0.01581 0.00518 0.00000 -0.00003 72 4ZZ 0.01581 -0.00518 0.00518 0.00003 0.00000 73 4XY 0.00628 0.00344 -0.00344 0.00894 0.00000 74 4XZ 0.00344 0.00628 -0.00344 0.00000 -0.00894 75 4YZ -0.00344 -0.00344 0.00628 0.00894 -0.00894 76 10 H 1S 0.01818 0.01818 -0.02970 0.05685 -0.05685 77 2S 0.38352 0.38352 -0.88850 0.77324 -0.77324 78 3PX -0.00278 -0.00278 0.00845 -0.00135 0.00135 79 3PY 0.00122 -0.00422 -0.00216 -0.00500 0.00137 80 3PZ -0.00422 0.00122 -0.00216 -0.00137 0.00500 81 11 H 1S 0.01818 0.02970 -0.01818 0.00000 0.05685 82 2S 0.38352 0.88850 -0.38352 0.00000 0.77324 83 3PX -0.00122 -0.00216 -0.00422 0.00566 0.00137 84 3PY 0.00278 0.00845 -0.00278 0.00000 0.00135 85 3PZ -0.00422 0.00216 -0.00122 0.00566 -0.00500 86 12 H 1S 0.02970 0.01818 -0.01818 -0.05685 0.00000 87 2S 0.88850 0.38352 -0.38352 -0.77324 0.00000 88 3PX -0.00216 -0.00122 -0.00422 -0.00137 -0.00566 89 3PY 0.00216 -0.00422 -0.00122 0.00500 -0.00566 90 3PZ 0.00845 0.00278 -0.00278 -0.00135 0.00000 91 13 C 1S 0.04037 -0.04037 0.04037 0.00000 0.00000 92 2S -0.07183 0.07183 -0.07183 0.00000 0.00000 93 2PX 0.12783 -0.12783 0.03416 0.16504 0.16504 94 2PY -0.12783 0.03416 -0.12783 0.00000 0.16504 95 2PZ 0.03416 -0.12783 0.12783 -0.16504 0.00000 96 3S -0.64897 0.64897 -0.64897 0.00000 0.00000 97 3PX 0.46357 -0.46357 -0.05897 0.46992 0.46992 98 3PY -0.46357 -0.05897 -0.46357 0.00000 0.46992 99 3PZ -0.05897 -0.46357 0.46357 -0.46992 0.00000 100 4XX -0.00518 0.00518 0.01581 0.00003 0.00003 101 4YY -0.00518 -0.01581 -0.00518 0.00000 -0.00003 102 4ZZ 0.01581 0.00518 -0.00518 -0.00003 0.00000 103 4XY 0.00628 -0.00344 0.00344 -0.00894 0.00000 104 4XZ -0.00344 0.00628 -0.00344 0.00000 0.00894 105 4YZ 0.00344 -0.00344 0.00628 0.00894 0.00894 106 14 H 1S 0.01818 -0.01818 0.02970 -0.05685 -0.05685 107 2S 0.38352 -0.38352 0.88850 -0.77324 -0.77324 108 3PX 0.00278 -0.00278 0.00845 -0.00135 -0.00135 109 3PY -0.00122 -0.00422 -0.00216 -0.00500 -0.00137 110 3PZ -0.00422 -0.00122 0.00216 0.00137 0.00500 111 15 H 1S 0.01818 -0.02970 0.01818 0.00000 0.05685 112 2S 0.38352 -0.88850 0.38352 0.00000 0.77324 113 3PX 0.00122 -0.00216 -0.00422 0.00566 -0.00137 114 3PY -0.00278 0.00845 -0.00278 0.00000 -0.00135 115 3PZ -0.00422 -0.00216 0.00122 -0.00566 -0.00500 116 16 H 1S 0.02970 -0.01818 0.01818 0.05685 0.00000 117 2S 0.88850 -0.38352 0.38352 0.77324 0.00000 118 3PX 0.00216 -0.00122 -0.00422 -0.00137 0.00566 119 3PY -0.00216 -0.00422 -0.00122 0.00500 0.00566 120 3PZ 0.00845 -0.00278 0.00278 0.00135 0.00000 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 -0.09647 0.00000 0.00000 124 2PY 0.00000 -0.09647 0.00000 0.00000 0.00000 125 2PZ -0.09647 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 0.32569 0.00000 0.00000 128 3PY 0.00000 0.32569 0.00000 0.00000 0.00000 129 3PZ 0.32569 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 1.05027 0.00000 0.00000 132 4PY 0.00000 1.05027 0.00000 0.00000 0.00000 133 4PZ 1.05027 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 -0.08682 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.08682 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 -0.08682 0.00000 0.00000 41 42 43 44 45 (T1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.02555 0.19720 0.19720 0.19720 0.24755 1 1 C 1S 0.00000 -0.02399 -0.02399 -0.02399 0.00000 2 2S 0.00000 0.07929 0.07929 0.07929 0.00000 3 2PX 0.00000 0.03195 0.03757 0.03757 -0.20763 4 2PY -0.16504 0.03757 0.03195 0.03757 0.32492 5 2PZ 0.16504 0.03757 0.03757 0.03195 -0.11729 6 3S 0.00000 -0.00671 -0.00671 -0.00671 0.00000 7 3PX 0.00000 -0.11167 -0.08231 -0.08231 0.17709 8 3PY -0.46992 -0.08231 -0.11167 -0.08231 -0.27713 9 3PZ 0.46992 -0.08231 -0.08231 -0.11167 0.10004 10 4XX 0.00000 -0.00316 -0.00260 -0.00260 -0.00770 11 4YY 0.00003 -0.00260 -0.00316 -0.00260 0.01205 12 4ZZ -0.00003 -0.00260 -0.00260 -0.00316 -0.00435 13 4XY 0.00894 -0.03235 -0.03235 -0.00982 0.01064 14 4XZ -0.00894 -0.03235 -0.00982 -0.03235 -0.02949 15 4YZ 0.00000 -0.00982 -0.03235 -0.03235 0.01884 16 2 H 1S 0.05685 0.00380 0.00380 0.11308 0.05945 17 2S 0.77324 -0.30310 -0.30310 -0.04059 -0.07686 18 3PX 0.00500 -0.00467 -0.01459 -0.00041 -0.00434 19 3PY 0.00137 -0.01459 -0.00467 -0.00041 -0.00416 20 3PZ -0.00135 -0.01211 -0.01211 0.00035 0.00393 21 3 H 1S 0.00000 0.11308 0.00380 0.00380 0.10525 22 2S 0.00000 -0.04059 -0.30310 -0.30310 -0.13606 23 3PX 0.00000 0.00035 -0.01211 -0.01211 0.00696 24 3PY -0.00566 -0.00041 -0.00467 -0.01459 -0.00745 25 3PZ 0.00566 -0.00041 -0.01459 -0.00467 -0.00761 26 4 H 1S -0.05685 0.00380 0.11308 0.00380 -0.16470 27 2S -0.77324 -0.30310 -0.04059 -0.30310 0.21292 28 3PX -0.00500 -0.00467 -0.00041 -0.01459 0.01177 29 3PY 0.00135 -0.01211 0.00035 -0.01211 -0.01089 30 3PZ -0.00137 -0.01459 -0.00041 -0.00467 0.01180 31 5 C 1S 0.00000 0.02399 0.02399 -0.02399 0.00000 32 2S 0.00000 -0.07929 -0.07929 0.07929 0.00000 33 2PX 0.00000 0.03195 0.03757 -0.03757 0.20763 34 2PY -0.16504 0.03757 0.03195 -0.03757 -0.32492 35 2PZ -0.16504 -0.03757 -0.03757 0.03195 -0.11729 36 3S 0.00000 0.00671 0.00671 -0.00671 0.00000 37 3PX 0.00000 -0.11167 -0.08231 0.08231 -0.17709 38 3PY -0.46992 -0.08231 -0.11167 0.08231 0.27713 39 3PZ -0.46992 0.08231 0.08231 -0.11167 0.10004 40 4XX 0.00000 0.00316 0.00260 -0.00260 -0.00770 41 4YY -0.00003 0.00260 0.00316 -0.00260 0.01205 42 4ZZ 0.00003 0.00260 0.00260 -0.00316 -0.00435 43 4XY -0.00894 0.03235 0.03235 -0.00982 0.01064 44 4XZ -0.00894 -0.03235 -0.00982 0.03235 0.02949 45 4YZ 0.00000 -0.00982 -0.03235 0.03235 -0.01884 46 6 H 1S 0.05685 -0.00380 -0.11308 0.00380 -0.16470 47 2S 0.77324 0.30310 0.04059 -0.30310 0.21292 48 3PX -0.00500 -0.00467 -0.00041 0.01459 -0.01177 49 3PY 0.00135 -0.01211 0.00035 0.01211 0.01089 50 3PZ 0.00137 0.01459 0.00041 -0.00467 0.01180 51 7 H 1S -0.05685 -0.00380 -0.00380 0.11308 0.05945 52 2S -0.77324 0.30310 0.30310 -0.04059 -0.07686 53 3PX 0.00500 -0.00467 -0.01459 0.00041 0.00434 54 3PY 0.00137 -0.01459 -0.00467 0.00041 0.00416 55 3PZ 0.00135 0.01211 0.01211 0.00035 0.00393 56 8 H 1S 0.00000 -0.11308 -0.00380 0.00380 0.10525 57 2S 0.00000 0.04059 0.30310 -0.30310 -0.13606 58 3PX 0.00000 0.00035 -0.01211 0.01211 -0.00696 59 3PY -0.00566 -0.00041 -0.00467 0.01459 0.00745 60 3PZ -0.00566 0.00041 0.01459 -0.00467 -0.00761 61 9 C 1S 0.00000 -0.02399 0.02399 0.02399 0.00000 62 2S 0.00000 0.07929 -0.07929 -0.07929 0.00000 63 2PX 0.00000 0.03195 -0.03757 -0.03757 -0.20763 64 2PY 0.16504 -0.03757 0.03195 0.03757 -0.32492 65 2PZ -0.16504 -0.03757 0.03757 0.03195 0.11729 66 3S 0.00000 -0.00671 0.00671 0.00671 0.00000 67 3PX 0.00000 -0.11167 0.08231 0.08231 0.17709 68 3PY 0.46992 0.08231 -0.11167 -0.08231 0.27713 69 3PZ -0.46992 0.08231 -0.08231 -0.11167 -0.10004 70 4XX 0.00000 -0.00316 0.00260 0.00260 -0.00770 71 4YY 0.00003 -0.00260 0.00316 0.00260 0.01205 72 4ZZ -0.00003 -0.00260 0.00260 0.00316 -0.00435 73 4XY -0.00894 0.03235 -0.03235 -0.00982 -0.01064 74 4XZ 0.00894 0.03235 -0.00982 -0.03235 0.02949 75 4YZ 0.00000 -0.00982 0.03235 0.03235 0.01884 76 10 H 1S 0.00000 0.11308 -0.00380 -0.00380 0.10525 77 2S 0.00000 -0.04059 0.30310 0.30310 -0.13606 78 3PX 0.00000 0.00035 0.01211 0.01211 0.00696 79 3PY 0.00566 0.00041 -0.00467 -0.01459 0.00745 80 3PZ -0.00566 0.00041 -0.01459 -0.00467 0.00761 81 11 H 1S -0.05685 0.00380 -0.11308 -0.00380 -0.16470 82 2S -0.77324 -0.30310 0.04059 0.30310 0.21292 83 3PX -0.00500 -0.00467 0.00041 0.01459 0.01177 84 3PY -0.00135 0.01211 0.00035 -0.01211 0.01089 85 3PZ 0.00137 0.01459 -0.00041 -0.00467 -0.01180 86 12 H 1S 0.05685 0.00380 -0.00380 -0.11308 0.05945 87 2S 0.77324 -0.30310 0.30310 0.04059 -0.07686 88 3PX 0.00500 -0.00467 0.01459 0.00041 -0.00434 89 3PY -0.00137 0.01459 -0.00467 -0.00041 0.00416 90 3PZ 0.00135 0.01211 -0.01211 0.00035 -0.00393 91 13 C 1S 0.00000 0.02399 -0.02399 0.02399 0.00000 92 2S 0.00000 -0.07929 0.07929 -0.07929 0.00000 93 2PX 0.00000 0.03195 -0.03757 0.03757 0.20763 94 2PY 0.16504 -0.03757 0.03195 -0.03757 0.32492 95 2PZ 0.16504 0.03757 -0.03757 0.03195 0.11729 96 3S 0.00000 0.00671 -0.00671 0.00671 0.00000 97 3PX 0.00000 -0.11167 0.08231 -0.08231 -0.17709 98 3PY 0.46992 0.08231 -0.11167 0.08231 -0.27713 99 3PZ 0.46992 -0.08231 0.08231 -0.11167 -0.10004 100 4XX 0.00000 0.00316 -0.00260 0.00260 -0.00770 101 4YY -0.00003 0.00260 -0.00316 0.00260 0.01205 102 4ZZ 0.00003 0.00260 -0.00260 0.00316 -0.00435 103 4XY 0.00894 -0.03235 0.03235 -0.00982 -0.01064 104 4XZ 0.00894 0.03235 -0.00982 0.03235 -0.02949 105 4YZ 0.00000 -0.00982 0.03235 -0.03235 -0.01884 106 14 H 1S 0.00000 -0.11308 0.00380 -0.00380 0.10525 107 2S 0.00000 0.04059 -0.30310 0.30310 -0.13606 108 3PX 0.00000 0.00035 0.01211 -0.01211 -0.00696 109 3PY 0.00566 0.00041 -0.00467 0.01459 -0.00745 110 3PZ 0.00566 -0.00041 0.01459 -0.00467 0.00761 111 15 H 1S 0.05685 -0.00380 0.11308 -0.00380 -0.16470 112 2S 0.77324 0.30310 -0.04059 0.30310 0.21292 113 3PX -0.00500 -0.00467 0.00041 -0.01459 -0.01177 114 3PY -0.00135 0.01211 0.00035 0.01211 -0.01089 115 3PZ -0.00137 -0.01459 0.00041 -0.00467 -0.01180 116 16 H 1S -0.05685 -0.00380 0.00380 -0.11308 0.05945 117 2S -0.77324 0.30310 -0.30310 0.04059 -0.07686 118 3PX 0.00500 -0.00467 0.01459 -0.00041 0.00434 119 3PY -0.00137 0.01459 -0.00467 0.00041 -0.00416 120 3PZ -0.00135 -0.01211 0.01211 0.00035 -0.00393 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 0.26111 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.26111 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.26111 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -1.27130 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -1.27130 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -1.27130 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 1.75614 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 1.75614 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 1.75614 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.15998 135 5YY 0.00000 0.00000 0.00000 0.00000 -0.25035 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.09037 137 5XY 0.00000 0.00000 0.00000 -0.12549 0.00000 138 5XZ 0.00000 0.00000 -0.12549 0.00000 0.00000 139 5YZ 0.00000 -0.12549 0.00000 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.24755 0.29670 0.43576 0.43576 0.43576 1 1 C 1S 0.00000 0.00748 -0.00671 -0.00671 -0.00671 2 2S 0.00000 -0.04853 0.09600 0.09600 0.09600 3 2PX -0.25531 0.21978 -0.07835 -0.24803 -0.24803 4 2PY -0.05216 0.21978 -0.24803 -0.07835 -0.24803 5 2PZ 0.30747 0.21978 -0.24803 -0.24803 -0.07835 6 3S 0.00000 -0.17490 -0.26415 -0.26415 -0.26415 7 3PX 0.21776 0.10624 0.31274 0.76208 0.76208 8 3PY 0.04449 0.10624 0.76208 0.31274 0.76208 9 3PZ -0.26225 0.10624 0.76208 0.76208 0.31274 10 4XX -0.00946 -0.01028 0.00965 0.00534 0.00534 11 4YY -0.00193 -0.01028 0.00534 0.00965 0.00534 12 4ZZ 0.01140 -0.01028 0.00534 0.00534 0.00965 13 4XY -0.02790 -0.01976 0.01808 0.01808 0.02320 14 4XZ 0.00473 -0.01976 0.01808 0.02320 0.01808 15 4YZ 0.02317 -0.01976 0.02320 0.01808 0.01808 16 2 H 1S -0.15585 0.00145 -0.13301 -0.13301 -0.11313 17 2S 0.20149 -0.31156 -0.35986 -0.35986 -0.20260 18 3PX 0.01112 -0.00824 -0.00360 -0.00857 0.01879 19 3PY 0.01119 -0.00824 -0.00857 -0.00360 0.01879 20 3PZ -0.01030 -0.00367 -0.00261 -0.00261 0.01596 21 3 H 1S 0.12941 0.00145 -0.11313 -0.13301 -0.13301 22 2S -0.16731 -0.31156 -0.20260 -0.35986 -0.35986 23 3PX 0.00855 -0.00367 0.01596 -0.00261 -0.00261 24 3PY -0.00932 -0.00824 0.01879 -0.00360 -0.00857 25 3PZ -0.00920 -0.00824 0.01879 -0.00857 -0.00360 26 4 H 1S 0.02644 0.00145 -0.13301 -0.11313 -0.13301 27 2S -0.03418 -0.31156 -0.35986 -0.20260 -0.35986 28 3PX -0.00199 -0.00824 -0.00360 0.01879 -0.00857 29 3PY 0.00175 -0.00367 -0.00261 0.01596 -0.00261 30 3PZ -0.00180 -0.00824 -0.00857 0.01879 -0.00360 31 5 C 1S 0.00000 0.00748 0.00671 0.00671 -0.00671 32 2S 0.00000 -0.04853 -0.09600 -0.09600 0.09600 33 2PX 0.25531 -0.21978 -0.07835 -0.24803 0.24803 34 2PY 0.05216 -0.21978 -0.24803 -0.07835 0.24803 35 2PZ 0.30747 0.21978 0.24803 0.24803 -0.07835 36 3S 0.00000 -0.17490 0.26415 0.26415 -0.26415 37 3PX -0.21776 -0.10624 0.31274 0.76208 -0.76208 38 3PY -0.04449 -0.10624 0.76208 0.31274 -0.76208 39 3PZ -0.26225 0.10624 -0.76208 -0.76208 0.31274 40 4XX -0.00946 -0.01028 -0.00965 -0.00534 0.00534 41 4YY -0.00193 -0.01028 -0.00534 -0.00965 0.00534 42 4ZZ 0.01140 -0.01028 -0.00534 -0.00534 0.00965 43 4XY -0.02790 -0.01976 -0.01808 -0.01808 0.02320 44 4XZ -0.00473 0.01976 0.01808 0.02320 -0.01808 45 4YZ -0.02317 0.01976 0.02320 0.01808 -0.01808 46 6 H 1S 0.02644 0.00145 0.13301 0.11313 -0.13301 47 2S -0.03418 -0.31156 0.35986 0.20260 -0.35986 48 3PX 0.00199 0.00824 -0.00360 0.01879 0.00857 49 3PY -0.00175 0.00367 -0.00261 0.01596 0.00261 50 3PZ -0.00180 -0.00824 0.00857 -0.01879 -0.00360 51 7 H 1S -0.15585 0.00145 0.13301 0.13301 -0.11313 52 2S 0.20149 -0.31156 0.35986 0.35986 -0.20260 53 3PX -0.01112 0.00824 -0.00360 -0.00857 -0.01879 54 3PY -0.01119 0.00824 -0.00857 -0.00360 -0.01879 55 3PZ -0.01030 -0.00367 0.00261 0.00261 0.01596 56 8 H 1S 0.12941 0.00145 0.11313 0.13301 -0.13301 57 2S -0.16731 -0.31156 0.20260 0.35986 -0.35986 58 3PX -0.00855 0.00367 0.01596 -0.00261 0.00261 59 3PY 0.00932 0.00824 0.01879 -0.00360 0.00857 60 3PZ -0.00920 -0.00824 -0.01879 0.00857 -0.00360 61 9 C 1S 0.00000 0.00748 -0.00671 0.00671 0.00671 62 2S 0.00000 -0.04853 0.09600 -0.09600 -0.09600 63 2PX -0.25531 0.21978 -0.07835 0.24803 0.24803 64 2PY 0.05216 -0.21978 0.24803 -0.07835 -0.24803 65 2PZ -0.30747 -0.21978 0.24803 -0.24803 -0.07835 66 3S 0.00000 -0.17490 -0.26415 0.26415 0.26415 67 3PX 0.21776 0.10624 0.31274 -0.76208 -0.76208 68 3PY -0.04449 -0.10624 -0.76208 0.31274 0.76208 69 3PZ 0.26225 -0.10624 -0.76208 0.76208 0.31274 70 4XX -0.00946 -0.01028 0.00965 -0.00534 -0.00534 71 4YY -0.00193 -0.01028 0.00534 -0.00965 -0.00534 72 4ZZ 0.01140 -0.01028 0.00534 -0.00534 -0.00965 73 4XY 0.02790 0.01976 -0.01808 0.01808 0.02320 74 4XZ -0.00473 0.01976 -0.01808 0.02320 0.01808 75 4YZ 0.02317 -0.01976 0.02320 -0.01808 -0.01808 76 10 H 1S 0.12941 0.00145 -0.11313 0.13301 0.13301 77 2S -0.16731 -0.31156 -0.20260 0.35986 0.35986 78 3PX 0.00855 -0.00367 0.01596 0.00261 0.00261 79 3PY 0.00932 0.00824 -0.01879 -0.00360 -0.00857 80 3PZ 0.00920 0.00824 -0.01879 -0.00857 -0.00360 81 11 H 1S 0.02644 0.00145 -0.13301 0.11313 0.13301 82 2S -0.03418 -0.31156 -0.35986 0.20260 0.35986 83 3PX -0.00199 -0.00824 -0.00360 -0.01879 0.00857 84 3PY -0.00175 0.00367 0.00261 0.01596 -0.00261 85 3PZ 0.00180 0.00824 0.00857 0.01879 -0.00360 86 12 H 1S -0.15585 0.00145 -0.13301 0.13301 0.11313 87 2S 0.20149 -0.31156 -0.35986 0.35986 0.20260 88 3PX 0.01112 -0.00824 -0.00360 0.00857 -0.01879 89 3PY -0.01119 0.00824 0.00857 -0.00360 0.01879 90 3PZ 0.01030 0.00367 0.00261 -0.00261 0.01596 91 13 C 1S 0.00000 0.00748 0.00671 -0.00671 0.00671 92 2S 0.00000 -0.04853 -0.09600 0.09600 -0.09600 93 2PX 0.25531 -0.21978 -0.07835 0.24803 -0.24803 94 2PY -0.05216 0.21978 0.24803 -0.07835 0.24803 95 2PZ -0.30747 -0.21978 -0.24803 0.24803 -0.07835 96 3S 0.00000 -0.17490 0.26415 -0.26415 0.26415 97 3PX -0.21776 -0.10624 0.31274 -0.76208 0.76208 98 3PY 0.04449 0.10624 -0.76208 0.31274 -0.76208 99 3PZ 0.26225 -0.10624 0.76208 -0.76208 0.31274 100 4XX -0.00946 -0.01028 -0.00965 0.00534 -0.00534 101 4YY -0.00193 -0.01028 -0.00534 0.00965 -0.00534 102 4ZZ 0.01140 -0.01028 -0.00534 0.00534 -0.00965 103 4XY 0.02790 0.01976 0.01808 -0.01808 0.02320 104 4XZ 0.00473 -0.01976 -0.01808 0.02320 -0.01808 105 4YZ -0.02317 0.01976 0.02320 -0.01808 0.01808 106 14 H 1S 0.12941 0.00145 0.11313 -0.13301 0.13301 107 2S -0.16731 -0.31156 0.20260 -0.35986 0.35986 108 3PX -0.00855 0.00367 0.01596 0.00261 -0.00261 109 3PY -0.00932 -0.00824 -0.01879 -0.00360 0.00857 110 3PZ 0.00920 0.00824 0.01879 0.00857 -0.00360 111 15 H 1S 0.02644 0.00145 0.13301 -0.11313 0.13301 112 2S -0.03418 -0.31156 0.35986 -0.20260 0.35986 113 3PX 0.00199 0.00824 -0.00360 -0.01879 -0.00857 114 3PY 0.00175 -0.00367 0.00261 0.01596 0.00261 115 3PZ 0.00180 0.00824 -0.00857 -0.01879 -0.00360 116 16 H 1S -0.15585 0.00145 0.13301 -0.13301 0.11313 117 2S 0.20149 -0.31156 0.35986 -0.35986 0.20260 118 3PX -0.01112 0.00824 -0.00360 0.00857 0.01879 119 3PY 0.01119 -0.00824 0.00857 -0.00360 -0.01879 120 3PZ 0.01030 0.00367 -0.00261 0.00261 0.01596 121 17 P 1S 0.00000 -0.03606 0.00000 0.00000 0.00000 122 2S 0.00000 -0.17793 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.12501 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.12501 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.12501 126 3S 0.00000 -1.55668 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.43630 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.43630 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43630 130 4S 0.00000 3.67353 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 2.64851 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 2.64851 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 2.64851 134 5XX 0.19672 -0.07664 0.00000 0.00000 0.00000 135 5YY 0.04019 -0.07664 0.00000 0.00000 0.00000 136 5ZZ -0.23690 -0.07664 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.39708 138 5XZ 0.00000 0.00000 0.00000 0.39708 0.00000 139 5YZ 0.00000 0.00000 0.39708 0.00000 0.00000 51 52 53 54 55 (T2)--V (T2)--V (T2)--V (A1)--V (E)--V Eigenvalues -- 0.46741 0.46741 0.46741 0.47393 0.56976 1 1 C 1S 0.01576 0.01576 0.01576 -0.00325 0.00000 2 2S 0.08230 0.08230 0.08230 0.04323 0.00000 3 2PX 0.33849 -0.19887 -0.19887 -0.18346 0.12836 4 2PY -0.19887 0.33849 -0.19887 -0.18346 -0.03731 5 2PZ -0.19887 -0.19887 0.33849 -0.18346 -0.09105 6 3S -0.59110 -0.59110 -0.59110 -0.46457 0.00000 7 3PX -0.88869 0.56195 0.56195 0.90653 -0.51219 8 3PY 0.56195 -0.88869 0.56195 0.90653 0.14887 9 3PZ 0.56195 0.56195 -0.88869 0.90653 0.36332 10 4XX -0.04025 0.03823 0.03823 -0.00100 -0.09425 11 4YY 0.03823 -0.04025 0.03823 -0.00100 0.02739 12 4ZZ 0.03823 0.03823 -0.04025 -0.00100 0.06686 13 4XY -0.01179 -0.01179 -0.02842 0.01104 -0.01589 14 4XZ -0.01179 -0.02842 -0.01179 0.01104 -0.00651 15 4YZ -0.02842 -0.01179 -0.01179 0.01104 0.02240 16 2 H 1S 0.15970 0.15970 -0.04089 -0.15843 0.02563 17 2S 0.09176 0.09176 -0.40624 -0.48365 0.31056 18 3PX -0.02915 -0.00010 0.02731 -0.00272 -0.02636 19 3PY -0.00010 -0.02915 0.02731 -0.00272 0.01218 20 3PZ -0.01177 -0.01177 -0.01505 -0.00272 0.00154 21 3 H 1S -0.04089 0.15970 0.15970 -0.15843 -0.03613 22 2S -0.40624 0.09176 0.09176 -0.48365 -0.43781 23 3PX -0.01505 -0.01177 -0.01177 -0.00272 -0.00218 24 3PY 0.02731 -0.02915 -0.00010 -0.00272 0.00374 25 3PZ 0.02731 -0.00010 -0.02915 -0.00272 0.01625 26 4 H 1S 0.15970 -0.04089 0.15970 -0.15843 0.01050 27 2S 0.09176 -0.40624 0.09176 -0.48365 0.12725 28 3PX -0.02915 0.02731 -0.00010 -0.00272 -0.02843 29 3PY -0.01177 -0.01505 -0.01177 -0.00272 0.00063 30 3PZ -0.00010 0.02731 -0.02915 -0.00272 0.02262 31 5 C 1S -0.01576 -0.01576 0.01576 -0.00325 0.00000 32 2S -0.08230 -0.08230 0.08230 0.04323 0.00000 33 2PX 0.33849 -0.19887 0.19887 0.18346 -0.12836 34 2PY -0.19887 0.33849 0.19887 0.18346 0.03731 35 2PZ 0.19887 0.19887 0.33849 -0.18346 -0.09105 36 3S 0.59110 0.59110 -0.59110 -0.46457 0.00000 37 3PX -0.88869 0.56195 -0.56195 -0.90653 0.51219 38 3PY 0.56195 -0.88869 -0.56195 -0.90653 -0.14887 39 3PZ -0.56195 -0.56195 -0.88869 0.90653 0.36332 40 4XX 0.04025 -0.03823 0.03823 -0.00100 -0.09425 41 4YY -0.03823 0.04025 0.03823 -0.00100 0.02739 42 4ZZ -0.03823 -0.03823 -0.04025 -0.00100 0.06686 43 4XY 0.01179 0.01179 -0.02842 0.01104 -0.01589 44 4XZ -0.01179 -0.02842 0.01179 -0.01104 0.00651 45 4YZ -0.02842 -0.01179 0.01179 -0.01104 -0.02240 46 6 H 1S -0.15970 0.04089 0.15970 -0.15843 0.01050 47 2S -0.09176 0.40624 0.09176 -0.48365 0.12725 48 3PX -0.02915 0.02731 0.00010 0.00272 0.02843 49 3PY -0.01177 -0.01505 0.01177 0.00272 -0.00063 50 3PZ 0.00010 -0.02731 -0.02915 -0.00272 0.02262 51 7 H 1S -0.15970 -0.15970 -0.04089 -0.15843 0.02563 52 2S -0.09176 -0.09176 -0.40624 -0.48365 0.31056 53 3PX -0.02915 -0.00010 -0.02731 0.00272 0.02636 54 3PY -0.00010 -0.02915 -0.02731 0.00272 -0.01218 55 3PZ 0.01177 0.01177 -0.01505 -0.00272 0.00154 56 8 H 1S 0.04089 -0.15970 0.15970 -0.15843 -0.03613 57 2S 0.40624 -0.09176 0.09176 -0.48365 -0.43781 58 3PX -0.01505 -0.01177 0.01177 0.00272 0.00218 59 3PY 0.02731 -0.02915 0.00010 0.00272 -0.00374 60 3PZ -0.02731 0.00010 -0.02915 -0.00272 0.01625 61 9 C 1S 0.01576 -0.01576 -0.01576 -0.00325 0.00000 62 2S 0.08230 -0.08230 -0.08230 0.04323 0.00000 63 2PX 0.33849 0.19887 0.19887 -0.18346 0.12836 64 2PY 0.19887 0.33849 -0.19887 0.18346 0.03731 65 2PZ 0.19887 -0.19887 0.33849 0.18346 0.09105 66 3S -0.59110 0.59110 0.59110 -0.46457 0.00000 67 3PX -0.88869 -0.56195 -0.56195 0.90653 -0.51219 68 3PY -0.56195 -0.88869 0.56195 -0.90653 -0.14887 69 3PZ -0.56195 0.56195 -0.88869 -0.90653 -0.36332 70 4XX -0.04025 -0.03823 -0.03823 -0.00100 -0.09425 71 4YY 0.03823 0.04025 -0.03823 -0.00100 0.02739 72 4ZZ 0.03823 -0.03823 0.04025 -0.00100 0.06686 73 4XY 0.01179 -0.01179 -0.02842 -0.01104 0.01589 74 4XZ 0.01179 -0.02842 -0.01179 -0.01104 0.00651 75 4YZ -0.02842 0.01179 0.01179 0.01104 0.02240 76 10 H 1S -0.04089 -0.15970 -0.15970 -0.15843 -0.03613 77 2S -0.40624 -0.09176 -0.09176 -0.48365 -0.43781 78 3PX -0.01505 0.01177 0.01177 -0.00272 -0.00218 79 3PY -0.02731 -0.02915 -0.00010 0.00272 -0.00374 80 3PZ -0.02731 -0.00010 -0.02915 0.00272 -0.01625 81 11 H 1S 0.15970 0.04089 -0.15970 -0.15843 0.01050 82 2S 0.09176 0.40624 -0.09176 -0.48365 0.12725 83 3PX -0.02915 -0.02731 0.00010 -0.00272 -0.02843 84 3PY 0.01177 -0.01505 -0.01177 0.00272 -0.00063 85 3PZ 0.00010 0.02731 -0.02915 0.00272 -0.02262 86 12 H 1S 0.15970 -0.15970 0.04089 -0.15843 0.02563 87 2S 0.09176 -0.09176 0.40624 -0.48365 0.31056 88 3PX -0.02915 0.00010 -0.02731 -0.00272 -0.02636 89 3PY 0.00010 -0.02915 0.02731 0.00272 -0.01218 90 3PZ 0.01177 -0.01177 -0.01505 0.00272 -0.00154 91 13 C 1S -0.01576 0.01576 -0.01576 -0.00325 0.00000 92 2S -0.08230 0.08230 -0.08230 0.04323 0.00000 93 2PX 0.33849 0.19887 -0.19887 0.18346 -0.12836 94 2PY 0.19887 0.33849 0.19887 -0.18346 -0.03731 95 2PZ -0.19887 0.19887 0.33849 0.18346 0.09105 96 3S 0.59110 -0.59110 0.59110 -0.46457 0.00000 97 3PX -0.88869 -0.56195 0.56195 -0.90653 0.51219 98 3PY -0.56195 -0.88869 -0.56195 0.90653 0.14887 99 3PZ 0.56195 -0.56195 -0.88869 -0.90653 -0.36332 100 4XX 0.04025 0.03823 -0.03823 -0.00100 -0.09425 101 4YY -0.03823 -0.04025 -0.03823 -0.00100 0.02739 102 4ZZ -0.03823 0.03823 0.04025 -0.00100 0.06686 103 4XY -0.01179 0.01179 -0.02842 -0.01104 0.01589 104 4XZ 0.01179 -0.02842 0.01179 0.01104 -0.00651 105 4YZ -0.02842 0.01179 -0.01179 -0.01104 -0.02240 106 14 H 1S 0.04089 0.15970 -0.15970 -0.15843 -0.03613 107 2S 0.40624 0.09176 -0.09176 -0.48365 -0.43781 108 3PX -0.01505 0.01177 -0.01177 0.00272 0.00218 109 3PY -0.02731 -0.02915 0.00010 -0.00272 0.00374 110 3PZ 0.02731 0.00010 -0.02915 0.00272 -0.01625 111 15 H 1S -0.15970 -0.04089 -0.15970 -0.15843 0.01050 112 2S -0.09176 -0.40624 -0.09176 -0.48365 0.12725 113 3PX -0.02915 -0.02731 -0.00010 0.00272 0.02843 114 3PY 0.01177 -0.01505 0.01177 -0.00272 0.00063 115 3PZ -0.00010 -0.02731 -0.02915 0.00272 -0.02262 116 16 H 1S -0.15970 0.15970 0.04089 -0.15843 0.02563 117 2S -0.09176 0.09176 0.40624 -0.48365 0.31056 118 3PX -0.02915 0.00010 0.02731 0.00272 0.02636 119 3PY 0.00010 -0.02915 -0.02731 -0.00272 0.01218 120 3PZ -0.01177 0.01177 -0.01505 0.00272 -0.00154 121 17 P 1S 0.00000 0.00000 0.00000 -0.04918 0.00000 122 2S 0.00000 0.00000 0.00000 -0.07940 0.00000 123 2PX -0.00747 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.00747 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.00747 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 -1.71844 0.00000 127 3PX 0.00647 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00647 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00647 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 6.72572 0.00000 131 4PX 1.85431 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.85431 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.85431 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.05542 0.90182 135 5YY 0.00000 0.00000 0.00000 0.05542 -0.26211 136 5ZZ 0.00000 0.00000 0.00000 0.05542 -0.63971 137 5XY 0.00000 0.00000 -0.21609 0.00000 0.00000 138 5XZ 0.00000 -0.21609 0.00000 0.00000 0.00000 139 5YZ -0.21609 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 0.56976 0.57682 0.57682 0.57682 0.68545 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00137 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12650 3 2PX -0.03103 -0.22503 0.00000 -0.22503 0.06793 4 2PY 0.12667 0.00000 -0.22503 0.22503 0.06793 5 2PZ -0.09564 0.22503 0.22503 0.00000 -0.26588 6 3S 0.00000 0.00000 0.00000 0.00000 0.19224 7 3PX 0.12382 0.64521 0.00000 0.64521 0.07766 8 3PY -0.50548 0.00000 0.64521 -0.64521 0.07766 9 3PZ 0.38166 -0.64521 -0.64521 0.00000 0.36020 10 4XX 0.02278 0.02733 0.00000 0.02733 0.01647 11 4YY -0.09302 0.00000 0.02733 -0.02733 0.01647 12 4ZZ 0.07023 -0.02733 -0.02733 0.00000 -0.04251 13 4XY -0.01669 -0.05557 -0.05557 0.00000 -0.11400 14 4XZ 0.02210 0.00000 0.05557 -0.05557 0.04304 15 4YZ -0.00541 0.05557 0.00000 0.05557 0.04304 16 2 H 1S 0.02692 -0.27064 -0.27064 0.00000 -0.43265 17 2S 0.32624 -0.14124 -0.14124 0.00000 0.51943 18 3PX 0.01090 0.02583 -0.00928 0.03062 -0.01853 19 3PY -0.02579 -0.00928 0.02583 -0.03062 -0.01853 20 3PZ 0.00162 -0.00988 -0.00988 0.00000 0.02403 21 3 H 1S 0.00873 0.27064 0.00000 0.27064 0.20617 22 2S 0.10584 0.14124 0.00000 0.14124 -0.56454 23 3PX 0.00053 0.00988 0.00000 0.00988 -0.02293 24 3PY -0.02828 0.00928 0.03062 -0.02583 0.03541 25 3PZ 0.02345 -0.02583 -0.03062 0.00928 -0.01638 26 4 H 1S -0.03565 0.00000 0.27064 -0.27064 0.20617 27 2S -0.43207 0.00000 0.14124 -0.14124 -0.56454 28 3PX 0.00235 0.03062 0.00928 0.02583 0.03541 29 3PY -0.00215 0.00000 0.00988 -0.00988 -0.02293 30 3PZ 0.01738 -0.03062 -0.02583 -0.00928 -0.01638 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00137 32 2S 0.00000 0.00000 0.00000 0.00000 -0.12650 33 2PX 0.03103 -0.22503 0.00000 0.22503 -0.06793 34 2PY -0.12667 0.00000 -0.22503 -0.22503 -0.06793 35 2PZ -0.09564 -0.22503 -0.22503 0.00000 -0.26588 36 3S 0.00000 0.00000 0.00000 0.00000 0.19224 37 3PX -0.12382 0.64521 0.00000 -0.64521 -0.07766 38 3PY 0.50548 0.00000 0.64521 0.64521 -0.07766 39 3PZ 0.38166 0.64521 0.64521 0.00000 0.36020 40 4XX 0.02278 -0.02733 0.00000 0.02733 0.01647 41 4YY -0.09302 0.00000 -0.02733 -0.02733 0.01647 42 4ZZ 0.07023 0.02733 0.02733 0.00000 -0.04251 43 4XY -0.01669 0.05557 0.05557 0.00000 -0.11400 44 4XZ -0.02210 0.00000 0.05557 0.05557 -0.04304 45 4YZ 0.00541 0.05557 0.00000 -0.05557 -0.04304 46 6 H 1S -0.03565 0.00000 -0.27064 -0.27064 0.20617 47 2S -0.43207 0.00000 -0.14124 -0.14124 -0.56454 48 3PX -0.00235 0.03062 0.00928 -0.02583 -0.03541 49 3PY 0.00215 0.00000 0.00988 0.00988 0.02293 50 3PZ 0.01738 0.03062 0.02583 -0.00928 -0.01638 51 7 H 1S 0.02692 0.27064 0.27064 0.00000 -0.43265 52 2S 0.32624 0.14124 0.14124 0.00000 0.51943 53 3PX -0.01090 0.02583 -0.00928 -0.03062 0.01853 54 3PY 0.02579 -0.00928 0.02583 0.03062 0.01853 55 3PZ 0.00162 0.00988 0.00988 0.00000 0.02403 56 8 H 1S 0.00873 -0.27064 0.00000 0.27064 0.20617 57 2S 0.10584 -0.14124 0.00000 0.14124 -0.56454 58 3PX -0.00053 0.00988 0.00000 -0.00988 0.02293 59 3PY 0.02828 0.00928 0.03062 0.02583 -0.03541 60 3PZ 0.02345 0.02583 0.03062 0.00928 -0.01638 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00137 62 2S 0.00000 0.00000 0.00000 0.00000 0.12650 63 2PX -0.03103 0.22503 0.00000 0.22503 -0.06793 64 2PY -0.12667 0.00000 0.22503 0.22503 0.06793 65 2PZ 0.09564 0.22503 -0.22503 0.00000 -0.26588 66 3S 0.00000 0.00000 0.00000 0.00000 -0.19224 67 3PX 0.12382 -0.64521 0.00000 -0.64521 -0.07766 68 3PY 0.50548 0.00000 -0.64521 -0.64521 0.07766 69 3PZ -0.38166 -0.64521 0.64521 0.00000 0.36020 70 4XX 0.02278 -0.02733 0.00000 -0.02733 -0.01647 71 4YY -0.09302 0.00000 0.02733 0.02733 -0.01647 72 4ZZ 0.07023 0.02733 -0.02733 0.00000 0.04251 73 4XY 0.01669 -0.05557 0.05557 0.00000 -0.11400 74 4XZ -0.02210 0.00000 -0.05557 -0.05557 0.04304 75 4YZ -0.00541 -0.05557 0.00000 -0.05557 -0.04304 76 10 H 1S 0.00873 -0.27064 0.00000 -0.27064 -0.20617 77 2S 0.10584 -0.14124 0.00000 -0.14124 0.56454 78 3PX 0.00053 -0.00988 0.00000 -0.00988 0.02293 79 3PY 0.02828 0.00928 -0.03062 -0.02583 0.03541 80 3PZ -0.02345 -0.02583 0.03062 0.00928 -0.01638 81 11 H 1S -0.03565 0.00000 0.27064 0.27064 -0.20617 82 2S -0.43207 0.00000 0.14124 0.14124 0.56454 83 3PX 0.00235 -0.03062 0.00928 -0.02583 -0.03541 84 3PY 0.00215 0.00000 -0.00988 -0.00988 -0.02293 85 3PZ -0.01738 -0.03062 0.02583 -0.00928 -0.01638 86 12 H 1S 0.02692 0.27064 -0.27064 0.00000 0.43265 87 2S 0.32624 0.14124 -0.14124 0.00000 -0.51943 88 3PX 0.01090 -0.02583 -0.00928 -0.03062 0.01853 89 3PY 0.02579 -0.00928 -0.02583 -0.03062 -0.01853 90 3PZ -0.00162 -0.00988 0.00988 0.00000 0.02403 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00137 92 2S 0.00000 0.00000 0.00000 0.00000 0.12650 93 2PX 0.03103 0.22503 0.00000 -0.22503 0.06793 94 2PY 0.12667 0.00000 0.22503 -0.22503 -0.06793 95 2PZ 0.09564 -0.22503 0.22503 0.00000 -0.26588 96 3S 0.00000 0.00000 0.00000 0.00000 -0.19224 97 3PX -0.12382 -0.64521 0.00000 0.64521 0.07766 98 3PY -0.50548 0.00000 -0.64521 0.64521 -0.07766 99 3PZ -0.38166 0.64521 -0.64521 0.00000 0.36020 100 4XX 0.02278 0.02733 0.00000 -0.02733 -0.01647 101 4YY -0.09302 0.00000 -0.02733 0.02733 -0.01647 102 4ZZ 0.07023 -0.02733 0.02733 0.00000 0.04251 103 4XY 0.01669 0.05557 -0.05557 0.00000 -0.11400 104 4XZ 0.02210 0.00000 -0.05557 0.05557 -0.04304 105 4YZ 0.00541 -0.05557 0.00000 0.05557 0.04304 106 14 H 1S 0.00873 0.27064 0.00000 -0.27064 -0.20617 107 2S 0.10584 0.14124 0.00000 -0.14124 0.56454 108 3PX -0.00053 -0.00988 0.00000 0.00988 -0.02293 109 3PY -0.02828 0.00928 -0.03062 0.02583 -0.03541 110 3PZ -0.02345 0.02583 -0.03062 0.00928 -0.01638 111 15 H 1S -0.03565 0.00000 -0.27064 0.27064 -0.20617 112 2S -0.43207 0.00000 -0.14124 0.14124 0.56454 113 3PX -0.00235 -0.03062 0.00928 0.02583 0.03541 114 3PY -0.00215 0.00000 -0.00988 0.00988 0.02293 115 3PZ -0.01738 0.03062 -0.02583 -0.00928 -0.01638 116 16 H 1S 0.02692 -0.27064 0.27064 0.00000 0.43265 117 2S 0.32624 -0.14124 0.14124 0.00000 -0.51943 118 3PX -0.01090 -0.02583 -0.00928 0.03062 -0.01853 119 3PY -0.02579 -0.00928 -0.02583 0.03062 0.01853 120 3PZ -0.00162 0.00988 -0.00988 0.00000 0.02403 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 0.04314 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 -0.29327 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 1.15167 134 5XX -0.21801 0.00000 0.00000 0.00000 0.00000 135 5YY 0.89000 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.67199 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.09151 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 -- 0.68545 0.68545 0.69739 0.69739 0.69739 1 1 C 1S -0.00137 -0.00137 0.00000 0.00000 0.00000 2 2S -0.12650 -0.12650 0.00000 0.00000 0.00000 3 2PX 0.06793 -0.26588 0.32147 -0.32147 0.00000 4 2PY -0.26588 0.06793 0.00000 0.32147 0.32147 5 2PZ 0.06793 0.06793 -0.32147 0.00000 -0.32147 6 3S 0.19224 0.19224 0.00000 0.00000 0.00000 7 3PX 0.07766 0.36020 -0.70643 0.70643 0.00000 8 3PY 0.36020 0.07766 0.00000 -0.70643 -0.70643 9 3PZ 0.07766 0.07766 0.70643 0.00000 0.70643 10 4XX 0.01647 -0.04251 -0.02159 0.02159 0.00000 11 4YY -0.04251 0.01647 0.00000 -0.02159 -0.02159 12 4ZZ 0.01647 0.01647 0.02159 0.00000 0.02159 13 4XY 0.04304 0.04304 -0.08538 0.00000 -0.08538 14 4XZ -0.11400 0.04304 0.00000 0.08538 0.08538 15 4YZ 0.04304 -0.11400 0.08538 -0.08538 0.00000 16 2 H 1S 0.20617 0.20617 -0.29271 0.00000 -0.29271 17 2S -0.56454 -0.56454 0.89715 0.00000 0.89715 18 3PX 0.03541 -0.01638 -0.02492 -0.00506 -0.03438 19 3PY -0.01638 0.03541 -0.03438 0.00506 -0.02492 20 3PZ -0.02293 -0.02293 0.02028 0.00000 0.02028 21 3 H 1S 0.20617 -0.43265 0.29271 -0.29271 0.00000 22 2S -0.56454 0.51943 -0.89715 0.89715 0.00000 23 3PX -0.02293 0.02403 -0.02028 0.02028 0.00000 24 3PY -0.01638 -0.01853 0.03438 -0.02492 0.00506 25 3PZ 0.03541 -0.01853 0.02492 -0.03438 -0.00506 26 4 H 1S -0.43265 0.20617 0.00000 0.29271 0.29271 27 2S 0.51943 -0.56454 0.00000 -0.89715 -0.89715 28 3PX -0.01853 -0.01638 0.00506 0.02492 0.03438 29 3PY 0.02403 -0.02293 0.00000 -0.02028 -0.02028 30 3PZ -0.01853 0.03541 -0.00506 0.03438 0.02492 31 5 C 1S 0.00137 0.00137 0.00000 0.00000 0.00000 32 2S 0.12650 0.12650 0.00000 0.00000 0.00000 33 2PX 0.06793 -0.26588 0.32147 0.32147 0.00000 34 2PY -0.26588 0.06793 0.00000 -0.32147 0.32147 35 2PZ -0.06793 -0.06793 0.32147 0.00000 0.32147 36 3S -0.19224 -0.19224 0.00000 0.00000 0.00000 37 3PX 0.07766 0.36020 -0.70643 -0.70643 0.00000 38 3PY 0.36020 0.07766 0.00000 0.70643 -0.70643 39 3PZ -0.07766 -0.07766 -0.70643 0.00000 -0.70643 40 4XX -0.01647 0.04251 0.02159 0.02159 0.00000 41 4YY 0.04251 -0.01647 0.00000 -0.02159 0.02159 42 4ZZ -0.01647 -0.01647 -0.02159 0.00000 -0.02159 43 4XY -0.04304 -0.04304 0.08538 0.00000 0.08538 44 4XZ -0.11400 0.04304 0.00000 -0.08538 0.08538 45 4YZ 0.04304 -0.11400 0.08538 0.08538 0.00000 46 6 H 1S 0.43265 -0.20617 0.00000 0.29271 -0.29271 47 2S -0.51943 0.56454 0.00000 -0.89715 0.89715 48 3PX -0.01853 -0.01638 0.00506 -0.02492 0.03438 49 3PY 0.02403 -0.02293 0.00000 0.02028 -0.02028 50 3PZ 0.01853 -0.03541 0.00506 0.03438 -0.02492 51 7 H 1S -0.20617 -0.20617 0.29271 0.00000 0.29271 52 2S 0.56454 0.56454 -0.89715 0.00000 -0.89715 53 3PX 0.03541 -0.01638 -0.02492 0.00506 -0.03438 54 3PY -0.01638 0.03541 -0.03438 -0.00506 -0.02492 55 3PZ 0.02293 0.02293 -0.02028 0.00000 -0.02028 56 8 H 1S -0.20617 0.43265 -0.29271 -0.29271 0.00000 57 2S 0.56454 -0.51943 0.89715 0.89715 0.00000 58 3PX -0.02293 0.02403 -0.02028 -0.02028 0.00000 59 3PY -0.01638 -0.01853 0.03438 0.02492 0.00506 60 3PZ -0.03541 0.01853 -0.02492 -0.03438 0.00506 61 9 C 1S 0.00137 -0.00137 0.00000 0.00000 0.00000 62 2S 0.12650 -0.12650 0.00000 0.00000 0.00000 63 2PX -0.06793 -0.26588 -0.32147 0.32147 0.00000 64 2PY -0.26588 -0.06793 0.00000 0.32147 -0.32147 65 2PZ 0.06793 -0.06793 -0.32147 0.00000 0.32147 66 3S -0.19224 0.19224 0.00000 0.00000 0.00000 67 3PX -0.07766 0.36020 0.70643 -0.70643 0.00000 68 3PY 0.36020 -0.07766 0.00000 -0.70643 0.70643 69 3PZ 0.07766 -0.07766 0.70643 0.00000 -0.70643 70 4XX -0.01647 -0.04251 0.02159 -0.02159 0.00000 71 4YY 0.04251 0.01647 0.00000 0.02159 -0.02159 72 4ZZ -0.01647 0.01647 -0.02159 0.00000 0.02159 73 4XY 0.04304 -0.04304 -0.08538 0.00000 0.08538 74 4XZ -0.11400 -0.04304 0.00000 0.08538 -0.08538 75 4YZ -0.04304 -0.11400 -0.08538 0.08538 0.00000 76 10 H 1S -0.20617 -0.43265 -0.29271 0.29271 0.00000 77 2S 0.56454 0.51943 0.89715 -0.89715 0.00000 78 3PX 0.02293 0.02403 0.02028 -0.02028 0.00000 79 3PY -0.01638 0.01853 0.03438 -0.02492 -0.00506 80 3PZ 0.03541 0.01853 0.02492 -0.03438 0.00506 81 11 H 1S 0.43265 0.20617 0.00000 -0.29271 0.29271 82 2S -0.51943 -0.56454 0.00000 0.89715 -0.89715 83 3PX 0.01853 -0.01638 -0.00506 -0.02492 0.03438 84 3PY 0.02403 0.02293 0.00000 -0.02028 0.02028 85 3PZ -0.01853 -0.03541 -0.00506 0.03438 -0.02492 86 12 H 1S -0.20617 0.20617 0.29271 0.00000 -0.29271 87 2S 0.56454 -0.56454 -0.89715 0.00000 0.89715 88 3PX -0.03541 -0.01638 0.02492 0.00506 -0.03438 89 3PY -0.01638 -0.03541 -0.03438 0.00506 0.02492 90 3PZ -0.02293 0.02293 0.02028 0.00000 -0.02028 91 13 C 1S -0.00137 0.00137 0.00000 0.00000 0.00000 92 2S -0.12650 0.12650 0.00000 0.00000 0.00000 93 2PX -0.06793 -0.26588 -0.32147 -0.32147 0.00000 94 2PY -0.26588 -0.06793 0.00000 -0.32147 -0.32147 95 2PZ -0.06793 0.06793 0.32147 0.00000 -0.32147 96 3S 0.19224 -0.19224 0.00000 0.00000 0.00000 97 3PX -0.07766 0.36020 0.70643 0.70643 0.00000 98 3PY 0.36020 -0.07766 0.00000 0.70643 0.70643 99 3PZ -0.07766 0.07766 -0.70643 0.00000 0.70643 100 4XX 0.01647 0.04251 -0.02159 -0.02159 0.00000 101 4YY -0.04251 -0.01647 0.00000 0.02159 0.02159 102 4ZZ 0.01647 -0.01647 0.02159 0.00000 -0.02159 103 4XY -0.04304 0.04304 0.08538 0.00000 -0.08538 104 4XZ -0.11400 -0.04304 0.00000 -0.08538 -0.08538 105 4YZ -0.04304 -0.11400 -0.08538 -0.08538 0.00000 106 14 H 1S 0.20617 0.43265 0.29271 0.29271 0.00000 107 2S -0.56454 -0.51943 -0.89715 -0.89715 0.00000 108 3PX 0.02293 0.02403 0.02028 0.02028 0.00000 109 3PY -0.01638 0.01853 0.03438 0.02492 -0.00506 110 3PZ -0.03541 -0.01853 -0.02492 -0.03438 -0.00506 111 15 H 1S -0.43265 -0.20617 0.00000 -0.29271 -0.29271 112 2S 0.51943 0.56454 0.00000 0.89715 0.89715 113 3PX 0.01853 -0.01638 -0.00506 0.02492 0.03438 114 3PY 0.02403 0.02293 0.00000 0.02028 0.02028 115 3PZ 0.01853 0.03541 0.00506 0.03438 0.02492 116 16 H 1S 0.20617 -0.20617 -0.29271 0.00000 0.29271 117 2S -0.56454 0.56454 0.89715 0.00000 -0.89715 118 3PX -0.03541 -0.01638 0.02492 -0.00506 -0.03438 119 3PY -0.01638 -0.03541 -0.03438 -0.00506 0.02492 120 3PZ 0.02293 -0.02293 -0.02028 0.00000 0.02028 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 0.04314 0.00000 0.00000 0.00000 124 2PY 0.04314 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.29327 0.00000 0.00000 0.00000 128 3PY -0.29327 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 1.15167 0.00000 0.00000 0.00000 132 4PY 1.15167 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 -0.09151 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.09151 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.71106 0.71602 0.71602 0.71602 0.74103 1 1 C 1S 0.02750 -0.01521 -0.01521 -0.01521 0.00000 2 2S -0.64710 -0.18065 -0.18065 -0.18065 0.00000 3 2PX -0.12001 -0.32341 -0.22689 -0.22689 0.08344 4 2PY -0.12001 -0.22689 -0.22689 -0.32341 -0.27266 5 2PZ -0.12001 -0.22689 -0.32341 -0.22689 0.18922 6 3S 1.15141 0.97365 0.97365 0.97365 0.00000 7 3PX 0.34931 0.49541 0.11888 0.11888 -0.13556 8 3PY 0.34931 0.11888 0.11888 0.49541 0.44296 9 3PZ 0.34931 0.11888 0.49541 0.11888 -0.30740 10 4XX -0.00898 -0.01796 0.00605 0.00605 0.01076 11 4YY -0.00898 0.00605 0.00605 -0.01796 -0.03516 12 4ZZ -0.00898 0.00605 -0.01796 0.00605 0.02440 13 4XY -0.04022 -0.04473 -0.01562 -0.04473 0.06666 14 4XZ -0.04022 -0.04473 -0.04473 -0.01562 -0.09605 15 4YZ -0.04022 -0.01562 -0.04473 -0.04473 0.02940 16 2 H 1S 0.24592 0.06418 0.22753 0.06418 0.28949 17 2S -0.61976 -0.31079 -0.37127 -0.31079 -0.58786 18 3PX 0.01866 0.01641 0.00052 0.00531 0.03657 19 3PY 0.01866 0.00531 0.00052 0.01641 -0.00567 20 3PZ -0.03560 -0.01698 -0.02224 -0.01698 -0.01823 21 3 H 1S 0.24592 0.22753 0.06418 0.06418 0.12766 22 2S -0.61976 -0.37127 -0.31079 -0.31079 -0.25924 23 3PX -0.03560 -0.02224 -0.01698 -0.01698 -0.00804 24 3PY 0.01866 0.00052 0.00531 0.01641 -0.02058 25 3PZ 0.01866 0.00052 0.01641 0.00531 0.03421 26 4 H 1S 0.24592 0.06418 0.06418 0.22753 -0.41715 27 2S -0.61976 -0.31079 -0.31079 -0.37127 0.84710 28 3PX 0.01866 0.01641 0.00531 0.00052 -0.02854 29 3PY -0.03560 -0.01698 -0.01698 -0.02224 0.02626 30 3PZ 0.01866 0.00531 0.01641 0.00052 -0.01599 31 5 C 1S 0.02750 0.01521 -0.01521 0.01521 0.00000 32 2S -0.64710 0.18065 -0.18065 0.18065 0.00000 33 2PX 0.12001 -0.32341 0.22689 -0.22689 -0.08344 34 2PY 0.12001 -0.22689 0.22689 -0.32341 0.27266 35 2PZ -0.12001 0.22689 -0.32341 0.22689 0.18922 36 3S 1.15141 -0.97365 0.97365 -0.97365 0.00000 37 3PX -0.34931 0.49541 -0.11888 0.11888 0.13556 38 3PY -0.34931 0.11888 -0.11888 0.49541 -0.44296 39 3PZ 0.34931 -0.11888 0.49541 -0.11888 -0.30740 40 4XX -0.00898 0.01796 0.00605 -0.00605 0.01076 41 4YY -0.00898 -0.00605 0.00605 0.01796 -0.03516 42 4ZZ -0.00898 -0.00605 -0.01796 -0.00605 0.02440 43 4XY -0.04022 0.04473 -0.01562 0.04473 0.06666 44 4XZ 0.04022 -0.04473 0.04473 -0.01562 0.09605 45 4YZ 0.04022 -0.01562 0.04473 -0.04473 -0.02940 46 6 H 1S 0.24592 -0.06418 0.06418 -0.22753 -0.41715 47 2S -0.61976 0.31079 -0.31079 0.37127 0.84710 48 3PX -0.01866 0.01641 -0.00531 0.00052 0.02854 49 3PY 0.03560 -0.01698 0.01698 -0.02224 -0.02626 50 3PZ 0.01866 -0.00531 0.01641 -0.00052 -0.01599 51 7 H 1S 0.24592 -0.06418 0.22753 -0.06418 0.28949 52 2S -0.61976 0.31079 -0.37127 0.31079 -0.58786 53 3PX -0.01866 0.01641 -0.00052 0.00531 -0.03657 54 3PY -0.01866 0.00531 -0.00052 0.01641 0.00567 55 3PZ -0.03560 0.01698 -0.02224 0.01698 -0.01823 56 8 H 1S 0.24592 -0.22753 0.06418 -0.06418 0.12766 57 2S -0.61976 0.37127 -0.31079 0.31079 -0.25924 58 3PX 0.03560 -0.02224 0.01698 -0.01698 0.00804 59 3PY -0.01866 0.00052 -0.00531 0.01641 0.02058 60 3PZ 0.01866 -0.00052 0.01641 -0.00531 0.03421 61 9 C 1S 0.02750 -0.01521 0.01521 0.01521 0.00000 62 2S -0.64710 -0.18065 0.18065 0.18065 0.00000 63 2PX -0.12001 -0.32341 0.22689 0.22689 0.08344 64 2PY 0.12001 0.22689 -0.22689 -0.32341 0.27266 65 2PZ 0.12001 0.22689 -0.32341 -0.22689 -0.18922 66 3S 1.15141 0.97365 -0.97365 -0.97365 0.00000 67 3PX 0.34931 0.49541 -0.11888 -0.11888 -0.13556 68 3PY -0.34931 -0.11888 0.11888 0.49541 -0.44296 69 3PZ -0.34931 -0.11888 0.49541 0.11888 0.30740 70 4XX -0.00898 -0.01796 -0.00605 -0.00605 0.01076 71 4YY -0.00898 0.00605 -0.00605 0.01796 -0.03516 72 4ZZ -0.00898 0.00605 0.01796 -0.00605 0.02440 73 4XY 0.04022 0.04473 -0.01562 -0.04473 -0.06666 74 4XZ 0.04022 0.04473 -0.04473 -0.01562 0.09605 75 4YZ -0.04022 -0.01562 0.04473 0.04473 0.02940 76 10 H 1S 0.24592 0.22753 -0.06418 -0.06418 0.12766 77 2S -0.61976 -0.37127 0.31079 0.31079 -0.25924 78 3PX -0.03560 -0.02224 0.01698 0.01698 -0.00804 79 3PY -0.01866 -0.00052 0.00531 0.01641 0.02058 80 3PZ -0.01866 -0.00052 0.01641 0.00531 -0.03421 81 11 H 1S 0.24592 0.06418 -0.06418 -0.22753 -0.41715 82 2S -0.61976 -0.31079 0.31079 0.37127 0.84710 83 3PX 0.01866 0.01641 -0.00531 -0.00052 -0.02854 84 3PY 0.03560 0.01698 -0.01698 -0.02224 -0.02626 85 3PZ -0.01866 -0.00531 0.01641 0.00052 0.01599 86 12 H 1S 0.24592 0.06418 -0.22753 -0.06418 0.28949 87 2S -0.61976 -0.31079 0.37127 0.31079 -0.58786 88 3PX 0.01866 0.01641 -0.00052 -0.00531 0.03657 89 3PY -0.01866 -0.00531 0.00052 0.01641 0.00567 90 3PZ 0.03560 0.01698 -0.02224 -0.01698 0.01823 91 13 C 1S 0.02750 0.01521 0.01521 -0.01521 0.00000 92 2S -0.64710 0.18065 0.18065 -0.18065 0.00000 93 2PX 0.12001 -0.32341 -0.22689 0.22689 -0.08344 94 2PY -0.12001 0.22689 0.22689 -0.32341 -0.27266 95 2PZ 0.12001 -0.22689 -0.32341 0.22689 -0.18922 96 3S 1.15141 -0.97365 -0.97365 0.97365 0.00000 97 3PX -0.34931 0.49541 0.11888 -0.11888 0.13556 98 3PY 0.34931 -0.11888 -0.11888 0.49541 0.44296 99 3PZ -0.34931 0.11888 0.49541 -0.11888 0.30740 100 4XX -0.00898 0.01796 -0.00605 0.00605 0.01076 101 4YY -0.00898 -0.00605 -0.00605 -0.01796 -0.03516 102 4ZZ -0.00898 -0.00605 0.01796 0.00605 0.02440 103 4XY 0.04022 -0.04473 -0.01562 0.04473 -0.06666 104 4XZ -0.04022 0.04473 0.04473 -0.01562 -0.09605 105 4YZ 0.04022 -0.01562 -0.04473 0.04473 -0.02940 106 14 H 1S 0.24592 -0.22753 -0.06418 0.06418 0.12766 107 2S -0.61976 0.37127 0.31079 -0.31079 -0.25924 108 3PX 0.03560 -0.02224 -0.01698 0.01698 0.00804 109 3PY 0.01866 -0.00052 -0.00531 0.01641 -0.02058 110 3PZ -0.01866 0.00052 0.01641 -0.00531 -0.03421 111 15 H 1S 0.24592 -0.06418 -0.06418 0.22753 -0.41715 112 2S -0.61976 0.31079 0.31079 -0.37127 0.84710 113 3PX -0.01866 0.01641 0.00531 -0.00052 0.02854 114 3PY -0.03560 0.01698 0.01698 -0.02224 0.02626 115 3PZ -0.01866 0.00531 0.01641 -0.00052 0.01599 116 16 H 1S 0.24592 -0.06418 -0.22753 0.06418 0.28949 117 2S -0.61976 0.31079 0.37127 -0.31079 -0.58786 118 3PX -0.01866 0.01641 0.00052 -0.00531 -0.03657 119 3PY 0.01866 -0.00531 -0.00052 0.01641 -0.00567 120 3PZ 0.03560 -0.01698 -0.02224 0.01698 0.01823 121 17 P 1S -0.00986 0.00000 0.00000 0.00000 0.00000 122 2S -0.07663 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.02698 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.02698 0.00000 125 2PZ 0.00000 0.00000 0.02698 0.00000 0.00000 126 3S -0.51008 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.03258 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.03258 0.00000 129 3PZ 0.00000 0.00000 0.03258 0.00000 0.00000 130 4S 1.85723 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.80085 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.80085 0.00000 133 4PZ 0.00000 0.00000 -0.80085 0.00000 0.00000 134 5XX -0.03919 0.00000 0.00000 0.00000 -0.03394 135 5YY -0.03919 0.00000 0.00000 0.00000 0.11091 136 5ZZ -0.03919 0.00000 0.00000 0.00000 -0.07697 137 5XY 0.00000 0.00000 -0.63984 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 -0.63984 0.00000 139 5YZ 0.00000 -0.63984 0.00000 0.00000 0.00000 71 72 73 74 75 (E)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09563 1 1 C 1S 0.00000 0.03568 0.03568 0.03568 -0.06790 2 2S 0.00000 -0.63945 -0.63945 -0.63945 -0.91198 3 2PX -0.26667 -0.00268 0.02652 -0.00268 0.16694 4 2PY 0.06107 -0.00268 -0.00268 0.02652 0.01113 5 2PZ 0.20560 0.02652 -0.00268 -0.00268 0.01113 6 3S 0.00000 1.08329 1.08329 1.08329 2.38139 7 3PX 0.43322 0.25104 0.10723 0.25104 -0.37678 8 3PY -0.09921 0.25104 0.25104 0.10723 -0.06802 9 3PZ -0.33401 0.10723 0.25104 0.25104 -0.06802 10 4XX -0.03439 -0.01385 0.02382 -0.01385 0.00063 11 4YY 0.00787 -0.01385 -0.01385 0.02382 -0.07568 12 4ZZ 0.02651 0.02382 -0.01385 -0.01385 -0.07568 13 4XY 0.07243 0.00287 -0.01024 -0.01024 -0.02778 14 4XZ 0.02151 -0.01024 -0.01024 0.00287 -0.02778 15 4YZ -0.09394 -0.01024 0.00287 -0.01024 -0.01560 16 2 H 1S 0.31455 0.24448 0.23219 0.23219 -0.27173 17 2S -0.63875 -0.56455 -0.55673 -0.55673 -0.08346 18 3PX -0.00265 0.02698 0.02052 0.01472 -0.00341 19 3PY 0.03623 0.02698 0.01472 0.02052 0.00178 20 3PZ -0.01980 -0.01739 -0.02601 -0.02601 0.01817 21 3 H 1S -0.40798 0.23219 0.24448 0.23219 -0.20836 22 2S 0.82848 -0.55673 -0.56455 -0.55673 -0.58074 23 3PX 0.02569 -0.02601 -0.01739 -0.02601 -0.06286 24 3PY -0.03035 0.01472 0.02698 0.02052 -0.03163 25 3PZ -0.01320 0.02052 0.02698 0.01472 -0.03163 26 4 H 1S 0.09343 0.23219 0.23219 0.24448 -0.27173 27 2S -0.18973 -0.55673 -0.55673 -0.56455 -0.08346 28 3PX -0.02302 0.01472 0.02052 0.02698 -0.00341 29 3PY -0.00588 -0.02601 -0.02601 -0.01739 0.01817 30 3PZ 0.03300 0.02052 0.01472 0.02698 0.00178 31 5 C 1S 0.00000 0.03568 -0.03568 -0.03568 0.06790 32 2S 0.00000 -0.63945 0.63945 0.63945 0.91198 33 2PX 0.26667 0.00268 0.02652 -0.00268 0.16694 34 2PY -0.06107 0.00268 -0.00268 0.02652 0.01113 35 2PZ 0.20560 0.02652 0.00268 0.00268 -0.01113 36 3S 0.00000 1.08329 -1.08329 -1.08329 -2.38139 37 3PX -0.43322 -0.25104 0.10723 0.25104 -0.37678 38 3PY 0.09921 -0.25104 0.25104 0.10723 -0.06802 39 3PZ -0.33401 0.10723 -0.25104 -0.25104 0.06802 40 4XX -0.03439 -0.01385 -0.02382 0.01385 -0.00063 41 4YY 0.00787 -0.01385 0.01385 -0.02382 0.07568 42 4ZZ 0.02651 0.02382 0.01385 0.01385 0.07568 43 4XY 0.07243 0.00287 0.01024 0.01024 0.02778 44 4XZ -0.02151 0.01024 -0.01024 0.00287 -0.02778 45 4YZ 0.09394 0.01024 0.00287 -0.01024 -0.01560 46 6 H 1S 0.09343 0.23219 -0.23219 -0.24448 0.27173 47 2S -0.18973 -0.55673 0.55673 0.56455 0.08346 48 3PX 0.02302 -0.01472 0.02052 0.02698 -0.00341 49 3PY 0.00588 0.02601 -0.02601 -0.01739 0.01817 50 3PZ 0.03300 0.02052 -0.01472 -0.02698 -0.00178 51 7 H 1S 0.31455 0.24448 -0.23219 -0.23219 0.27173 52 2S -0.63875 -0.56455 0.55673 0.55673 0.08346 53 3PX 0.00265 -0.02698 0.02052 0.01472 -0.00341 54 3PY -0.03623 -0.02698 0.01472 0.02052 0.00178 55 3PZ -0.01980 -0.01739 0.02601 0.02601 -0.01817 56 8 H 1S -0.40798 0.23219 -0.24448 -0.23219 0.20836 57 2S 0.82848 -0.55673 0.56455 0.55673 0.58074 58 3PX -0.02569 0.02601 -0.01739 -0.02601 -0.06286 59 3PY 0.03035 -0.01472 0.02698 0.02052 -0.03163 60 3PZ -0.01320 0.02052 -0.02698 -0.01472 0.03163 61 9 C 1S 0.00000 -0.03568 0.03568 -0.03568 -0.06790 62 2S 0.00000 0.63945 -0.63945 0.63945 -0.91198 63 2PX -0.26667 0.00268 0.02652 0.00268 0.16694 64 2PY -0.06107 -0.00268 0.00268 0.02652 -0.01113 65 2PZ -0.20560 0.02652 0.00268 -0.00268 -0.01113 66 3S 0.00000 -1.08329 1.08329 -1.08329 2.38139 67 3PX 0.43322 -0.25104 0.10723 -0.25104 -0.37678 68 3PY 0.09921 0.25104 -0.25104 0.10723 0.06802 69 3PZ 0.33401 0.10723 -0.25104 0.25104 0.06802 70 4XX -0.03439 0.01385 0.02382 0.01385 0.00063 71 4YY 0.00787 0.01385 -0.01385 -0.02382 -0.07568 72 4ZZ 0.02651 -0.02382 -0.01385 0.01385 -0.07568 73 4XY -0.07243 0.00287 0.01024 -0.01024 0.02778 74 4XZ -0.02151 -0.01024 0.01024 0.00287 0.02778 75 4YZ -0.09394 0.01024 0.00287 0.01024 -0.01560 76 10 H 1S -0.40798 -0.23219 0.24448 -0.23219 -0.20836 77 2S 0.82848 0.55673 -0.56455 0.55673 -0.58074 78 3PX 0.02569 0.02601 -0.01739 0.02601 -0.06286 79 3PY 0.03035 0.01472 -0.02698 0.02052 0.03163 80 3PZ 0.01320 0.02052 -0.02698 0.01472 0.03163 81 11 H 1S 0.09343 -0.23219 0.23219 -0.24448 -0.27173 82 2S -0.18973 0.55673 -0.55673 0.56455 -0.08346 83 3PX -0.02302 -0.01472 0.02052 -0.02698 -0.00341 84 3PY 0.00588 -0.02601 0.02601 -0.01739 -0.01817 85 3PZ -0.03300 0.02052 -0.01472 0.02698 -0.00178 86 12 H 1S 0.31455 -0.24448 0.23219 -0.23219 -0.27173 87 2S -0.63875 0.56455 -0.55673 0.55673 -0.08346 88 3PX -0.00265 -0.02698 0.02052 -0.01472 -0.00341 89 3PY -0.03623 0.02698 -0.01472 0.02052 -0.00178 90 3PZ 0.01980 -0.01739 0.02601 -0.02601 -0.01817 91 13 C 1S 0.00000 -0.03568 -0.03568 0.03568 0.06790 92 2S 0.00000 0.63945 0.63945 -0.63945 0.91198 93 2PX 0.26667 -0.00268 0.02652 0.00268 0.16694 94 2PY 0.06107 0.00268 0.00268 0.02652 -0.01113 95 2PZ -0.20560 0.02652 -0.00268 0.00268 0.01113 96 3S 0.00000 -1.08329 -1.08329 1.08329 -2.38139 97 3PX -0.43322 0.25104 0.10723 -0.25104 -0.37678 98 3PY -0.09921 -0.25104 -0.25104 0.10723 0.06802 99 3PZ 0.33401 0.10723 0.25104 -0.25104 -0.06802 100 4XX -0.03439 0.01385 -0.02382 -0.01385 -0.00063 101 4YY 0.00787 0.01385 0.01385 0.02382 0.07568 102 4ZZ 0.02651 -0.02382 0.01385 -0.01385 0.07568 103 4XY -0.07243 0.00287 -0.01024 0.01024 -0.02778 104 4XZ 0.02151 0.01024 0.01024 0.00287 0.02778 105 4YZ 0.09394 -0.01024 0.00287 0.01024 -0.01560 106 14 H 1S -0.40798 -0.23219 -0.24448 0.23219 0.20836 107 2S 0.82848 0.55673 0.56455 -0.55673 0.58074 108 3PX -0.02569 -0.02601 -0.01739 0.02601 -0.06286 109 3PY -0.03035 -0.01472 -0.02698 0.02052 0.03163 110 3PZ 0.01320 0.02052 0.02698 -0.01472 -0.03163 111 15 H 1S 0.09343 -0.23219 -0.23219 0.24448 0.27173 112 2S -0.18973 0.55673 0.55673 -0.56455 0.08346 113 3PX 0.02302 0.01472 0.02052 -0.02698 -0.00341 114 3PY -0.00588 0.02601 0.02601 -0.01739 -0.01817 115 3PZ -0.03300 0.02052 0.01472 -0.02698 0.00178 116 16 H 1S 0.31455 -0.24448 -0.23219 0.23219 0.27173 117 2S -0.63875 0.56455 0.55673 -0.55673 0.08346 118 3PX 0.00265 0.02698 0.02052 -0.01472 -0.00341 119 3PY 0.03623 -0.02698 -0.01472 0.02052 -0.00178 120 3PZ 0.01980 -0.01739 -0.02601 0.02601 0.01817 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 -0.01545 0.00000 0.04661 124 2PY 0.00000 0.00000 0.00000 -0.01545 0.00000 125 2PZ 0.00000 -0.01545 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.07725 0.00000 -0.41624 128 3PY 0.00000 0.00000 0.00000 -0.07725 0.00000 129 3PZ 0.00000 -0.07725 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.86358 0.00000 -0.99969 132 4PY 0.00000 0.00000 0.00000 0.86358 0.00000 133 4PZ 0.00000 0.86358 0.00000 0.00000 0.00000 134 5XX 0.10847 0.00000 0.00000 0.00000 0.00000 135 5YY -0.02484 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.08363 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.57465 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.57465 0.00000 139 5YZ 0.00000 0.00000 0.57465 0.00000 -0.38240 76 77 78 79 80 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.09563 1.09563 1.22825 1.22825 1.22825 1 1 C 1S -0.06790 -0.06790 0.00000 0.00000 0.00000 2 2S -0.91198 -0.91198 0.00000 0.00000 0.00000 3 2PX 0.01113 0.01113 0.05514 0.05514 0.00000 4 2PY 0.01113 0.16694 -0.05514 0.00000 0.05514 5 2PZ 0.16694 0.01113 0.00000 -0.05514 -0.05514 6 3S 2.38139 2.38139 0.00000 0.00000 0.00000 7 3PX -0.06802 -0.06802 -0.18610 -0.18610 0.00000 8 3PY -0.06802 -0.37678 0.18610 0.00000 -0.18610 9 3PZ -0.37678 -0.06802 0.00000 0.18610 0.18610 10 4XX -0.07568 -0.07568 0.31128 0.31128 0.00000 11 4YY -0.07568 0.00063 -0.31128 0.00000 0.31128 12 4ZZ 0.00063 -0.07568 0.00000 -0.31128 -0.31128 13 4XY -0.01560 -0.02778 0.00000 0.01680 0.01680 14 4XZ -0.02778 -0.01560 0.01680 0.00000 -0.01680 15 4YZ -0.02778 -0.02778 -0.01680 -0.01680 0.00000 16 2 H 1S -0.20836 -0.27173 0.00000 0.01381 0.01381 17 2S -0.58074 -0.08346 0.00000 0.12535 0.12535 18 3PX -0.03163 0.00178 0.07175 0.08833 0.01751 19 3PY -0.03163 -0.00341 -0.07175 0.01751 0.08833 20 3PZ -0.06286 0.01817 0.00000 0.11601 0.11601 21 3 H 1S -0.27173 -0.27173 -0.01381 -0.01381 0.00000 22 2S -0.08346 -0.08346 -0.12535 -0.12535 0.00000 23 3PX 0.01817 0.01817 -0.11601 -0.11601 0.00000 24 3PY 0.00178 -0.00341 -0.08833 -0.01751 0.07175 25 3PZ -0.00341 0.00178 -0.01751 -0.08833 -0.07175 26 4 H 1S -0.27173 -0.20836 0.01381 0.00000 -0.01381 27 2S -0.08346 -0.58074 0.12535 0.00000 -0.12535 28 3PX 0.00178 -0.03163 0.08833 0.07175 -0.01751 29 3PY 0.01817 -0.06286 0.11601 0.00000 -0.11601 30 3PZ -0.00341 -0.03163 0.01751 -0.07175 -0.08833 31 5 C 1S -0.06790 0.06790 0.00000 0.00000 0.00000 32 2S -0.91198 0.91198 0.00000 0.00000 0.00000 33 2PX -0.01113 0.01113 -0.05514 0.05514 0.00000 34 2PY -0.01113 0.16694 0.05514 0.00000 0.05514 35 2PZ 0.16694 -0.01113 0.00000 0.05514 0.05514 36 3S 2.38139 -2.38139 0.00000 0.00000 0.00000 37 3PX 0.06802 -0.06802 0.18610 -0.18610 0.00000 38 3PY 0.06802 -0.37678 -0.18610 0.00000 -0.18610 39 3PZ -0.37678 0.06802 0.00000 -0.18610 -0.18610 40 4XX -0.07568 0.07568 0.31128 -0.31128 0.00000 41 4YY -0.07568 -0.00063 -0.31128 0.00000 -0.31128 42 4ZZ 0.00063 0.07568 0.00000 0.31128 0.31128 43 4XY -0.01560 0.02778 0.00000 -0.01680 -0.01680 44 4XZ 0.02778 -0.01560 -0.01680 0.00000 -0.01680 45 4YZ 0.02778 -0.02778 0.01680 -0.01680 0.00000 46 6 H 1S -0.27173 0.20836 0.01381 0.00000 0.01381 47 2S -0.08346 0.58074 0.12535 0.00000 0.12535 48 3PX -0.00178 -0.03163 -0.08833 0.07175 -0.01751 49 3PY -0.01817 -0.06286 -0.11601 0.00000 -0.11601 50 3PZ -0.00341 0.03163 0.01751 0.07175 0.08833 51 7 H 1S -0.20836 0.27173 0.00000 -0.01381 -0.01381 52 2S -0.58074 0.08346 0.00000 -0.12535 -0.12535 53 3PX 0.03163 0.00178 -0.07175 0.08833 0.01751 54 3PY 0.03163 -0.00341 0.07175 0.01751 0.08833 55 3PZ -0.06286 -0.01817 0.00000 -0.11601 -0.11601 56 8 H 1S -0.27173 0.27173 -0.01381 0.01381 0.00000 57 2S -0.08346 0.08346 -0.12535 0.12535 0.00000 58 3PX -0.01817 0.01817 0.11601 -0.11601 0.00000 59 3PY -0.00178 -0.00341 0.08833 -0.01751 0.07175 60 3PZ -0.00341 -0.00178 -0.01751 0.08833 0.07175 61 9 C 1S 0.06790 0.06790 0.00000 0.00000 0.00000 62 2S 0.91198 0.91198 0.00000 0.00000 0.00000 63 2PX -0.01113 -0.01113 -0.05514 -0.05514 0.00000 64 2PY 0.01113 0.16694 -0.05514 0.00000 -0.05514 65 2PZ 0.16694 0.01113 0.00000 -0.05514 0.05514 66 3S -2.38139 -2.38139 0.00000 0.00000 0.00000 67 3PX 0.06802 0.06802 0.18610 0.18610 0.00000 68 3PY -0.06802 -0.37678 0.18610 0.00000 0.18610 69 3PZ -0.37678 -0.06802 0.00000 0.18610 -0.18610 70 4XX 0.07568 0.07568 -0.31128 -0.31128 0.00000 71 4YY 0.07568 -0.00063 0.31128 0.00000 0.31128 72 4ZZ -0.00063 0.07568 0.00000 0.31128 -0.31128 73 4XY -0.01560 -0.02778 0.00000 0.01680 -0.01680 74 4XZ -0.02778 -0.01560 0.01680 0.00000 0.01680 75 4YZ 0.02778 0.02778 0.01680 0.01680 0.00000 76 10 H 1S 0.27173 0.27173 0.01381 0.01381 0.00000 77 2S 0.08346 0.08346 0.12535 0.12535 0.00000 78 3PX -0.01817 -0.01817 0.11601 0.11601 0.00000 79 3PY 0.00178 -0.00341 -0.08833 -0.01751 -0.07175 80 3PZ -0.00341 0.00178 -0.01751 -0.08833 0.07175 81 11 H 1S 0.27173 0.20836 -0.01381 0.00000 -0.01381 82 2S 0.08346 0.58074 -0.12535 0.00000 -0.12535 83 3PX -0.00178 0.03163 -0.08833 -0.07175 -0.01751 84 3PY 0.01817 -0.06286 0.11601 0.00000 0.11601 85 3PZ -0.00341 -0.03163 0.01751 -0.07175 0.08833 86 12 H 1S 0.20836 0.27173 0.00000 -0.01381 0.01381 87 2S 0.58074 0.08346 0.00000 -0.12535 0.12535 88 3PX 0.03163 -0.00178 -0.07175 -0.08833 0.01751 89 3PY -0.03163 -0.00341 -0.07175 0.01751 -0.08833 90 3PZ -0.06286 0.01817 0.00000 0.11601 -0.11601 91 13 C 1S 0.06790 -0.06790 0.00000 0.00000 0.00000 92 2S 0.91198 -0.91198 0.00000 0.00000 0.00000 93 2PX 0.01113 -0.01113 0.05514 -0.05514 0.00000 94 2PY -0.01113 0.16694 0.05514 0.00000 -0.05514 95 2PZ 0.16694 -0.01113 0.00000 0.05514 -0.05514 96 3S -2.38139 2.38139 0.00000 0.00000 0.00000 97 3PX -0.06802 0.06802 -0.18610 0.18610 0.00000 98 3PY 0.06802 -0.37678 -0.18610 0.00000 0.18610 99 3PZ -0.37678 0.06802 0.00000 -0.18610 0.18610 100 4XX 0.07568 -0.07568 -0.31128 0.31128 0.00000 101 4YY 0.07568 0.00063 0.31128 0.00000 -0.31128 102 4ZZ -0.00063 -0.07568 0.00000 -0.31128 0.31128 103 4XY -0.01560 0.02778 0.00000 -0.01680 0.01680 104 4XZ 0.02778 -0.01560 -0.01680 0.00000 0.01680 105 4YZ -0.02778 0.02778 -0.01680 0.01680 0.00000 106 14 H 1S 0.27173 -0.27173 0.01381 -0.01381 0.00000 107 2S 0.08346 -0.08346 0.12535 -0.12535 0.00000 108 3PX 0.01817 -0.01817 -0.11601 0.11601 0.00000 109 3PY -0.00178 -0.00341 0.08833 -0.01751 -0.07175 110 3PZ -0.00341 -0.00178 -0.01751 0.08833 -0.07175 111 15 H 1S 0.27173 -0.20836 -0.01381 0.00000 0.01381 112 2S 0.08346 -0.58074 -0.12535 0.00000 0.12535 113 3PX 0.00178 0.03163 0.08833 -0.07175 -0.01751 114 3PY -0.01817 -0.06286 -0.11601 0.00000 0.11601 115 3PZ -0.00341 0.03163 0.01751 0.07175 -0.08833 116 16 H 1S 0.20836 -0.27173 0.00000 0.01381 -0.01381 117 2S 0.58074 -0.08346 0.00000 0.12535 -0.12535 118 3PX -0.03163 -0.00178 0.07175 -0.08833 0.01751 119 3PY 0.03163 -0.00341 0.07175 0.01751 -0.08833 120 3PZ -0.06286 -0.01817 0.00000 -0.11601 0.11601 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 0.04661 0.00000 0.00000 0.00000 125 2PZ 0.04661 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 -0.41624 0.00000 0.00000 0.00000 129 3PZ -0.41624 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 -0.99969 0.00000 0.00000 0.00000 133 4PZ -0.99969 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 -0.38240 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.38240 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.23839 1.30715 1.30715 1.50564 1.50564 1 1 C 1S 0.10788 0.00000 0.00000 0.02368 0.02368 2 2S 1.09677 0.00000 0.00000 0.26468 0.26468 3 2PX -0.10456 0.00389 -0.00718 -0.00203 -0.05117 4 2PY -0.10456 -0.00817 0.00022 -0.05117 -0.00203 5 2PZ -0.10456 0.00428 0.00696 -0.05117 -0.05117 6 3S -3.80974 0.00000 0.00000 -0.94532 -0.94532 7 3PX 0.98994 0.05119 -0.09453 -0.16577 0.45338 8 3PY 0.98994 -0.10746 0.00293 0.45338 -0.16577 9 3PZ 0.98994 0.05627 0.09160 0.45338 0.45338 10 4XX 0.05918 -0.15663 0.28922 0.39334 -0.18207 11 4YY 0.05918 0.32878 -0.00896 -0.18207 0.39334 12 4ZZ 0.05918 -0.17215 -0.28025 -0.18207 -0.18207 13 4XY 0.01325 -0.00540 -0.00880 0.04733 0.04733 14 4XZ 0.01325 0.01032 -0.00028 0.04733 -0.05684 15 4YZ 0.01325 -0.00492 0.00908 -0.05684 0.04733 16 2 H 1S 0.31425 0.04517 0.07354 0.12872 0.12872 17 2S -0.22670 0.00332 0.00540 -0.13814 -0.13814 18 3PX -0.00912 -0.02364 0.10424 0.08353 -0.03861 19 3PY -0.00912 0.10366 0.02604 -0.03861 0.08353 20 3PZ -0.02085 0.07407 0.12058 0.06511 0.06511 21 3 H 1S 0.31425 0.04110 -0.07589 -0.03392 0.12872 22 2S -0.22670 0.00302 -0.00558 -0.04047 -0.13814 23 3PX -0.02085 0.06739 -0.12444 -0.12781 0.06511 24 3PY -0.00912 0.10209 -0.03165 -0.04539 0.08353 25 3PZ -0.00912 -0.02928 -0.10279 -0.04539 -0.03861 26 4 H 1S 0.31425 -0.08627 0.00235 0.12872 -0.03392 27 2S -0.22670 -0.00634 0.00017 -0.13814 -0.04047 28 3PX -0.00912 -0.07438 0.07676 0.08353 -0.04539 29 3PY -0.02085 -0.14146 0.00386 0.06511 -0.12781 30 3PZ -0.00912 -0.07845 -0.07259 -0.03861 -0.04539 31 5 C 1S 0.10788 0.00000 0.00000 -0.02368 -0.02368 32 2S 1.09677 0.00000 0.00000 -0.26468 -0.26468 33 2PX 0.10456 -0.00389 0.00718 -0.00203 -0.05117 34 2PY 0.10456 0.00817 -0.00022 -0.05117 -0.00203 35 2PZ -0.10456 0.00428 0.00696 0.05117 0.05117 36 3S -3.80974 0.00000 0.00000 0.94532 0.94532 37 3PX -0.98994 -0.05119 0.09453 -0.16577 0.45338 38 3PY -0.98994 0.10746 -0.00293 0.45338 -0.16577 39 3PZ 0.98994 0.05627 0.09160 -0.45338 -0.45338 40 4XX 0.05918 -0.15663 0.28922 -0.39334 0.18207 41 4YY 0.05918 0.32878 -0.00896 0.18207 -0.39334 42 4ZZ 0.05918 -0.17215 -0.28025 0.18207 0.18207 43 4XY 0.01325 -0.00540 -0.00880 -0.04733 -0.04733 44 4XZ -0.01325 -0.01032 0.00028 0.04733 -0.05684 45 4YZ -0.01325 0.00492 -0.00908 -0.05684 0.04733 46 6 H 1S 0.31425 -0.08627 0.00235 -0.12872 0.03392 47 2S -0.22670 -0.00634 0.00017 0.13814 0.04047 48 3PX 0.00912 0.07438 -0.07676 0.08353 -0.04539 49 3PY 0.02085 0.14146 -0.00386 0.06511 -0.12781 50 3PZ -0.00912 -0.07845 -0.07259 0.03861 0.04539 51 7 H 1S 0.31425 0.04517 0.07354 -0.12872 -0.12872 52 2S -0.22670 0.00332 0.00540 0.13814 0.13814 53 3PX 0.00912 0.02364 -0.10424 0.08353 -0.03861 54 3PY 0.00912 -0.10366 -0.02604 -0.03861 0.08353 55 3PZ -0.02085 0.07407 0.12058 -0.06511 -0.06511 56 8 H 1S 0.31425 0.04110 -0.07589 0.03392 -0.12872 57 2S -0.22670 0.00302 -0.00558 0.04047 0.13814 58 3PX 0.02085 -0.06739 0.12444 -0.12781 0.06511 59 3PY 0.00912 -0.10209 0.03165 -0.04539 0.08353 60 3PZ -0.00912 -0.02928 -0.10279 0.04539 0.03861 61 9 C 1S 0.10788 0.00000 0.00000 0.02368 -0.02368 62 2S 1.09677 0.00000 0.00000 0.26468 -0.26468 63 2PX -0.10456 0.00389 -0.00718 -0.00203 0.05117 64 2PY 0.10456 0.00817 -0.00022 0.05117 -0.00203 65 2PZ 0.10456 -0.00428 -0.00696 0.05117 -0.05117 66 3S -3.80974 0.00000 0.00000 -0.94532 0.94532 67 3PX 0.98994 0.05119 -0.09453 -0.16577 -0.45338 68 3PY -0.98994 0.10746 -0.00293 -0.45338 -0.16577 69 3PZ -0.98994 -0.05627 -0.09160 -0.45338 0.45338 70 4XX 0.05918 -0.15663 0.28922 0.39334 0.18207 71 4YY 0.05918 0.32878 -0.00896 -0.18207 -0.39334 72 4ZZ 0.05918 -0.17215 -0.28025 -0.18207 0.18207 73 4XY -0.01325 0.00540 0.00880 -0.04733 0.04733 74 4XZ -0.01325 -0.01032 0.00028 -0.04733 -0.05684 75 4YZ 0.01325 -0.00492 0.00908 -0.05684 -0.04733 76 10 H 1S 0.31425 0.04110 -0.07589 -0.03392 -0.12872 77 2S -0.22670 0.00302 -0.00558 -0.04047 0.13814 78 3PX -0.02085 0.06739 -0.12444 -0.12781 -0.06511 79 3PY 0.00912 -0.10209 0.03165 0.04539 0.08353 80 3PZ 0.00912 0.02928 0.10279 0.04539 -0.03861 81 11 H 1S 0.31425 -0.08627 0.00235 0.12872 0.03392 82 2S -0.22670 -0.00634 0.00017 -0.13814 0.04047 83 3PX -0.00912 -0.07438 0.07676 0.08353 0.04539 84 3PY 0.02085 0.14146 -0.00386 -0.06511 -0.12781 85 3PZ 0.00912 0.07845 0.07259 0.03861 -0.04539 86 12 H 1S 0.31425 0.04517 0.07354 0.12872 -0.12872 87 2S -0.22670 0.00332 0.00540 -0.13814 0.13814 88 3PX -0.00912 -0.02364 0.10424 0.08353 0.03861 89 3PY 0.00912 -0.10366 -0.02604 0.03861 0.08353 90 3PZ 0.02085 -0.07407 -0.12058 -0.06511 0.06511 91 13 C 1S 0.10788 0.00000 0.00000 -0.02368 0.02368 92 2S 1.09677 0.00000 0.00000 -0.26468 0.26468 93 2PX 0.10456 -0.00389 0.00718 -0.00203 0.05117 94 2PY -0.10456 -0.00817 0.00022 0.05117 -0.00203 95 2PZ 0.10456 -0.00428 -0.00696 -0.05117 0.05117 96 3S -3.80974 0.00000 0.00000 0.94532 -0.94532 97 3PX -0.98994 -0.05119 0.09453 -0.16577 -0.45338 98 3PY 0.98994 -0.10746 0.00293 -0.45338 -0.16577 99 3PZ -0.98994 -0.05627 -0.09160 0.45338 -0.45338 100 4XX 0.05918 -0.15663 0.28922 -0.39334 -0.18207 101 4YY 0.05918 0.32878 -0.00896 0.18207 0.39334 102 4ZZ 0.05918 -0.17215 -0.28025 0.18207 -0.18207 103 4XY -0.01325 0.00540 0.00880 0.04733 -0.04733 104 4XZ 0.01325 0.01032 -0.00028 -0.04733 -0.05684 105 4YZ -0.01325 0.00492 -0.00908 -0.05684 -0.04733 106 14 H 1S 0.31425 0.04110 -0.07589 0.03392 0.12872 107 2S -0.22670 0.00302 -0.00558 0.04047 -0.13814 108 3PX 0.02085 -0.06739 0.12444 -0.12781 -0.06511 109 3PY -0.00912 0.10209 -0.03165 0.04539 0.08353 110 3PZ 0.00912 0.02928 0.10279 -0.04539 0.03861 111 15 H 1S 0.31425 -0.08627 0.00235 -0.12872 -0.03392 112 2S -0.22670 -0.00634 0.00017 0.13814 -0.04047 113 3PX 0.00912 0.07438 -0.07676 0.08353 0.04539 114 3PY -0.02085 -0.14146 0.00386 -0.06511 -0.12781 115 3PZ 0.00912 0.07845 0.07259 -0.03861 0.04539 116 16 H 1S 0.31425 0.04517 0.07354 -0.12872 0.12872 117 2S -0.22670 0.00332 0.00540 0.13814 -0.13814 118 3PX 0.00912 0.02364 -0.10424 0.08353 0.03861 119 3PY -0.00912 0.10366 0.02604 0.03861 0.08353 120 3PZ 0.02085 -0.07407 -0.12058 0.06511 -0.06511 121 17 P 1S -0.02389 0.00000 0.00000 0.00000 0.00000 122 2S -0.28862 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.02176 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.02176 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -1.72922 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03917 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.03917 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 10.53644 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 2.25609 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 2.25609 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.10129 -0.18276 0.33747 0.00000 0.00000 135 5YY 0.10129 0.38364 -0.01046 0.00000 0.00000 136 5ZZ 0.10129 -0.20088 -0.32701 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 -0.04512 139 5YZ 0.00000 0.00000 0.00000 -0.04512 0.00000 86 87 88 89 90 (T2)--V (A1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.50564 1.75087 1.85232 1.85232 1.85232 1 1 C 1S 0.02368 0.00822 0.00000 0.00000 0.00000 2 2S 0.26468 0.25012 0.00000 0.00000 0.00000 3 2PX -0.05117 -0.04674 0.01282 0.00000 0.01282 4 2PY -0.05117 -0.04674 0.00000 0.01282 -0.01282 5 2PZ -0.00203 -0.04674 -0.01282 -0.01282 0.00000 6 3S -0.94532 -0.72612 0.00000 0.00000 0.00000 7 3PX 0.45338 0.44678 -0.04675 0.00000 -0.04675 8 3PY 0.45338 0.44678 0.00000 -0.04675 0.04675 9 3PZ -0.16577 0.44678 0.04675 0.04675 0.00000 10 4XX -0.18207 -0.03446 0.00126 0.00000 0.00126 11 4YY -0.18207 -0.03446 0.00000 0.00126 -0.00126 12 4ZZ 0.39334 -0.03446 -0.00126 -0.00126 0.00000 13 4XY -0.05684 -0.24518 -0.03626 -0.03626 0.00000 14 4XZ 0.04733 -0.24518 0.00000 0.03626 -0.03626 15 4YZ 0.04733 -0.24518 0.03626 0.00000 0.03626 16 2 H 1S -0.03392 -0.06275 0.03195 0.03195 0.00000 17 2S -0.04047 -0.08617 0.01604 0.01604 0.00000 18 3PX -0.04539 -0.08031 -0.18918 0.20840 0.21308 19 3PY -0.04539 -0.08031 0.20840 -0.18918 -0.21308 20 3PZ -0.12781 -0.05586 -0.01920 -0.01920 0.00000 21 3 H 1S 0.12872 -0.06275 -0.03195 0.00000 -0.03195 22 2S -0.13814 -0.08617 -0.01604 0.00000 -0.01604 23 3PX 0.06511 -0.05586 0.01920 0.00000 0.01920 24 3PY -0.03861 -0.08031 -0.20840 0.21308 0.18918 25 3PZ 0.08353 -0.08031 0.18918 -0.21308 -0.20840 26 4 H 1S 0.12872 -0.06275 0.00000 -0.03195 0.03195 27 2S -0.13814 -0.08617 0.00000 -0.01604 0.01604 28 3PX -0.03861 -0.08031 0.21308 -0.20840 -0.18918 29 3PY 0.06511 -0.05586 0.00000 0.01920 -0.01920 30 3PZ 0.08353 -0.08031 -0.21308 0.18918 0.20840 31 5 C 1S 0.02368 0.00822 0.00000 0.00000 0.00000 32 2S 0.26468 0.25012 0.00000 0.00000 0.00000 33 2PX 0.05117 0.04674 0.01282 0.00000 -0.01282 34 2PY 0.05117 0.04674 0.00000 0.01282 0.01282 35 2PZ -0.00203 -0.04674 0.01282 0.01282 0.00000 36 3S -0.94532 -0.72612 0.00000 0.00000 0.00000 37 3PX -0.45338 -0.44678 -0.04675 0.00000 0.04675 38 3PY -0.45338 -0.44678 0.00000 -0.04675 -0.04675 39 3PZ -0.16577 0.44678 -0.04675 -0.04675 0.00000 40 4XX -0.18207 -0.03446 -0.00126 0.00000 0.00126 41 4YY -0.18207 -0.03446 0.00000 -0.00126 -0.00126 42 4ZZ 0.39334 -0.03446 0.00126 0.00126 0.00000 43 4XY -0.05684 -0.24518 0.03626 0.03626 0.00000 44 4XZ -0.04733 0.24518 0.00000 0.03626 0.03626 45 4YZ -0.04733 0.24518 0.03626 0.00000 -0.03626 46 6 H 1S 0.12872 -0.06275 0.00000 0.03195 0.03195 47 2S -0.13814 -0.08617 0.00000 0.01604 0.01604 48 3PX 0.03861 0.08031 0.21308 -0.20840 0.18918 49 3PY -0.06511 0.05586 0.00000 0.01920 0.01920 50 3PZ 0.08353 -0.08031 0.21308 -0.18918 0.20840 51 7 H 1S -0.03392 -0.06275 -0.03195 -0.03195 0.00000 52 2S -0.04047 -0.08617 -0.01604 -0.01604 0.00000 53 3PX 0.04539 0.08031 -0.18918 0.20840 -0.21308 54 3PY 0.04539 0.08031 0.20840 -0.18918 0.21308 55 3PZ -0.12781 -0.05586 0.01920 0.01920 0.00000 56 8 H 1S 0.12872 -0.06275 0.03195 0.00000 -0.03195 57 2S -0.13814 -0.08617 0.01604 0.00000 -0.01604 58 3PX -0.06511 0.05586 0.01920 0.00000 -0.01920 59 3PY 0.03861 0.08031 -0.20840 0.21308 -0.18918 60 3PZ 0.08353 -0.08031 -0.18918 0.21308 -0.20840 61 9 C 1S -0.02368 0.00822 0.00000 0.00000 0.00000 62 2S -0.26468 0.25012 0.00000 0.00000 0.00000 63 2PX 0.05117 -0.04674 -0.01282 0.00000 -0.01282 64 2PY -0.05117 0.04674 0.00000 -0.01282 -0.01282 65 2PZ -0.00203 0.04674 -0.01282 0.01282 0.00000 66 3S 0.94532 -0.72612 0.00000 0.00000 0.00000 67 3PX -0.45338 0.44678 0.04675 0.00000 0.04675 68 3PY 0.45338 -0.44678 0.00000 0.04675 0.04675 69 3PZ -0.16577 -0.44678 0.04675 -0.04675 0.00000 70 4XX 0.18207 -0.03446 -0.00126 0.00000 -0.00126 71 4YY 0.18207 -0.03446 0.00000 0.00126 0.00126 72 4ZZ -0.39334 -0.03446 0.00126 -0.00126 0.00000 73 4XY -0.05684 0.24518 -0.03626 0.03626 0.00000 74 4XZ 0.04733 0.24518 0.00000 -0.03626 -0.03626 75 4YZ -0.04733 -0.24518 -0.03626 0.00000 -0.03626 76 10 H 1S -0.12872 -0.06275 0.03195 0.00000 0.03195 77 2S 0.13814 -0.08617 0.01604 0.00000 0.01604 78 3PX -0.06511 -0.05586 -0.01920 0.00000 -0.01920 79 3PY -0.03861 0.08031 -0.20840 -0.21308 0.18918 80 3PZ 0.08353 0.08031 0.18918 0.21308 -0.20840 81 11 H 1S -0.12872 -0.06275 0.00000 -0.03195 -0.03195 82 2S 0.13814 -0.08617 0.00000 -0.01604 -0.01604 83 3PX 0.03861 -0.08031 -0.21308 -0.20840 0.18918 84 3PY 0.06511 0.05586 0.00000 -0.01920 -0.01920 85 3PZ 0.08353 0.08031 -0.21308 -0.18918 0.20840 86 12 H 1S 0.03392 -0.06275 -0.03195 0.03195 0.00000 87 2S 0.04047 -0.08617 -0.01604 0.01604 0.00000 88 3PX 0.04539 -0.08031 0.18918 0.20840 -0.21308 89 3PY -0.04539 0.08031 0.20840 0.18918 -0.21308 90 3PZ -0.12781 0.05586 -0.01920 0.01920 0.00000 91 13 C 1S -0.02368 0.00822 0.00000 0.00000 0.00000 92 2S -0.26468 0.25012 0.00000 0.00000 0.00000 93 2PX -0.05117 0.04674 -0.01282 0.00000 0.01282 94 2PY 0.05117 -0.04674 0.00000 -0.01282 0.01282 95 2PZ -0.00203 0.04674 0.01282 -0.01282 0.00000 96 3S 0.94532 -0.72612 0.00000 0.00000 0.00000 97 3PX 0.45338 -0.44678 0.04675 0.00000 -0.04675 98 3PY -0.45338 0.44678 0.00000 0.04675 -0.04675 99 3PZ -0.16577 -0.44678 -0.04675 0.04675 0.00000 100 4XX 0.18207 -0.03446 0.00126 0.00000 -0.00126 101 4YY 0.18207 -0.03446 0.00000 -0.00126 0.00126 102 4ZZ -0.39334 -0.03446 -0.00126 0.00126 0.00000 103 4XY -0.05684 0.24518 0.03626 -0.03626 0.00000 104 4XZ -0.04733 -0.24518 0.00000 -0.03626 0.03626 105 4YZ 0.04733 0.24518 -0.03626 0.00000 0.03626 106 14 H 1S -0.12872 -0.06275 -0.03195 0.00000 0.03195 107 2S 0.13814 -0.08617 -0.01604 0.00000 0.01604 108 3PX 0.06511 0.05586 -0.01920 0.00000 0.01920 109 3PY 0.03861 -0.08031 -0.20840 -0.21308 -0.18918 110 3PZ 0.08353 0.08031 -0.18918 -0.21308 -0.20840 111 15 H 1S -0.12872 -0.06275 0.00000 0.03195 -0.03195 112 2S 0.13814 -0.08617 0.00000 0.01604 -0.01604 113 3PX -0.03861 0.08031 -0.21308 -0.20840 -0.18918 114 3PY -0.06511 -0.05586 0.00000 -0.01920 0.01920 115 3PZ 0.08353 0.08031 0.21308 0.18918 0.20840 116 16 H 1S 0.03392 -0.06275 0.03195 -0.03195 0.00000 117 2S 0.04047 -0.08617 0.01604 -0.01604 0.00000 118 3PX -0.04539 0.08031 0.18918 0.20840 0.21308 119 3PY 0.04539 -0.08031 0.20840 0.18918 0.21308 120 3PZ -0.12781 0.05586 0.01920 -0.01920 0.00000 121 17 P 1S 0.00000 0.05075 0.00000 0.00000 0.00000 122 2S 0.00000 -0.22574 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.02176 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.30495 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 0.03917 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 2.52409 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 2.25609 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 -0.36658 0.00000 0.00000 0.00000 135 5YY 0.00000 -0.36658 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.36658 0.00000 0.00000 0.00000 137 5XY -0.04512 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (A2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.85329 1.87424 1.87424 1.88003 1.88003 1 1 C 1S 0.00000 0.00000 0.00000 0.00695 0.00695 2 2S 0.00000 0.00000 0.00000 0.04768 0.04768 3 2PX 0.00000 0.01235 -0.03607 0.06644 -0.03028 4 2PY 0.00000 -0.03741 0.00734 -0.03028 0.06644 5 2PZ 0.00000 0.02506 0.02873 -0.03028 -0.03028 6 3S 0.00000 0.00000 0.00000 -0.30509 -0.30509 7 3PX 0.00000 -0.06148 0.17961 -0.22584 0.36469 8 3PY 0.00000 0.18629 -0.03656 0.36469 -0.22584 9 3PZ 0.00000 -0.12481 -0.14305 0.36469 0.36469 10 4XX 0.00000 0.00390 -0.01139 0.08123 -0.05181 11 4YY 0.00000 -0.01181 0.00232 -0.05181 0.08123 12 4ZZ 0.00000 0.00791 0.00907 -0.05181 -0.05181 13 4XY 0.00000 0.16463 0.18870 -0.21007 -0.21007 14 4XZ 0.00000 -0.24574 0.04823 -0.21007 0.14416 15 4YZ 0.00000 0.08110 -0.23693 0.14416 -0.21007 16 2 H 1S 0.00000 -0.17603 -0.20176 0.11526 0.11526 17 2S 0.00000 0.04365 0.05003 -0.05465 -0.05465 18 3PX 0.20560 0.06906 -0.09230 0.07250 -0.10548 19 3PY -0.20560 -0.10081 0.05590 -0.10548 0.07250 20 3PZ 0.00000 0.14704 0.16854 -0.12113 -0.12113 21 3 H 1S 0.00000 -0.08672 0.25332 -0.32340 0.11526 22 2S 0.00000 0.02150 -0.06281 -0.02231 -0.05465 23 3PX 0.00000 0.07244 -0.21161 0.15368 -0.12113 24 3PY 0.20560 -0.11446 -0.01365 -0.07042 0.07250 25 3PZ -0.20560 0.09882 0.05935 -0.07042 -0.10548 26 4 H 1S 0.00000 0.26274 -0.05156 0.11526 -0.32340 27 2S 0.00000 -0.06515 0.01279 -0.05465 -0.02231 28 3PX -0.20560 0.00199 -0.11526 0.07250 -0.07042 29 3PY 0.00000 -0.21948 0.04307 -0.12113 0.15368 30 3PZ 0.20560 0.04541 0.10595 -0.10548 -0.07042 31 5 C 1S 0.00000 0.00000 0.00000 -0.00695 -0.00695 32 2S 0.00000 0.00000 0.00000 -0.04768 -0.04768 33 2PX 0.00000 -0.01235 0.03607 0.06644 -0.03028 34 2PY 0.00000 0.03741 -0.00734 -0.03028 0.06644 35 2PZ 0.00000 0.02506 0.02873 0.03028 0.03028 36 3S 0.00000 0.00000 0.00000 0.30509 0.30509 37 3PX 0.00000 0.06148 -0.17961 -0.22584 0.36469 38 3PY 0.00000 -0.18629 0.03656 0.36469 -0.22584 39 3PZ 0.00000 -0.12481 -0.14305 -0.36469 -0.36469 40 4XX 0.00000 0.00390 -0.01139 -0.08123 0.05181 41 4YY 0.00000 -0.01181 0.00232 0.05181 -0.08123 42 4ZZ 0.00000 0.00791 0.00907 0.05181 0.05181 43 4XY 0.00000 0.16463 0.18870 0.21007 0.21007 44 4XZ 0.00000 0.24574 -0.04823 -0.21007 0.14416 45 4YZ 0.00000 -0.08110 0.23693 0.14416 -0.21007 46 6 H 1S 0.00000 0.26274 -0.05156 -0.11526 0.32340 47 2S 0.00000 -0.06515 0.01279 0.05465 0.02231 48 3PX 0.20560 -0.00199 0.11526 0.07250 -0.07042 49 3PY 0.00000 0.21948 -0.04307 -0.12113 0.15368 50 3PZ 0.20560 0.04541 0.10595 0.10548 0.07042 51 7 H 1S 0.00000 -0.17603 -0.20176 -0.11526 -0.11526 52 2S 0.00000 0.04365 0.05003 0.05465 0.05465 53 3PX -0.20560 -0.06906 0.09230 0.07250 -0.10548 54 3PY 0.20560 0.10081 -0.05590 -0.10548 0.07250 55 3PZ 0.00000 0.14704 0.16854 0.12113 0.12113 56 8 H 1S 0.00000 -0.08672 0.25332 0.32340 -0.11526 57 2S 0.00000 0.02150 -0.06281 0.02231 0.05465 58 3PX 0.00000 -0.07244 0.21161 0.15368 -0.12113 59 3PY -0.20560 0.11446 0.01365 -0.07042 0.07250 60 3PZ -0.20560 0.09882 0.05935 0.07042 0.10548 61 9 C 1S 0.00000 0.00000 0.00000 0.00695 -0.00695 62 2S 0.00000 0.00000 0.00000 0.04768 -0.04768 63 2PX 0.00000 0.01235 -0.03607 0.06644 0.03028 64 2PY 0.00000 0.03741 -0.00734 0.03028 0.06644 65 2PZ 0.00000 -0.02506 -0.02873 0.03028 -0.03028 66 3S 0.00000 0.00000 0.00000 -0.30509 0.30509 67 3PX 0.00000 -0.06148 0.17961 -0.22584 -0.36469 68 3PY 0.00000 -0.18629 0.03656 -0.36469 -0.22584 69 3PZ 0.00000 0.12481 0.14305 -0.36469 0.36469 70 4XX 0.00000 0.00390 -0.01139 0.08123 0.05181 71 4YY 0.00000 -0.01181 0.00232 -0.05181 -0.08123 72 4ZZ 0.00000 0.00791 0.00907 -0.05181 0.05181 73 4XY 0.00000 -0.16463 -0.18870 0.21007 -0.21007 74 4XZ 0.00000 0.24574 -0.04823 0.21007 0.14416 75 4YZ 0.00000 0.08110 -0.23693 0.14416 0.21007 76 10 H 1S 0.00000 -0.08672 0.25332 -0.32340 -0.11526 77 2S 0.00000 0.02150 -0.06281 -0.02231 0.05465 78 3PX 0.00000 0.07244 -0.21161 0.15368 0.12113 79 3PY -0.20560 0.11446 0.01365 0.07042 0.07250 80 3PZ 0.20560 -0.09882 -0.05935 0.07042 -0.10548 81 11 H 1S 0.00000 0.26274 -0.05156 0.11526 0.32340 82 2S 0.00000 -0.06515 0.01279 -0.05465 0.02231 83 3PX -0.20560 0.00199 -0.11526 0.07250 0.07042 84 3PY 0.00000 0.21948 -0.04307 0.12113 0.15368 85 3PZ -0.20560 -0.04541 -0.10595 0.10548 -0.07042 86 12 H 1S 0.00000 -0.17603 -0.20176 0.11526 -0.11526 87 2S 0.00000 0.04365 0.05003 -0.05465 0.05465 88 3PX 0.20560 0.06906 -0.09230 0.07250 0.10548 89 3PY 0.20560 0.10081 -0.05590 0.10548 0.07250 90 3PZ 0.00000 -0.14704 -0.16854 0.12113 -0.12113 91 13 C 1S 0.00000 0.00000 0.00000 -0.00695 0.00695 92 2S 0.00000 0.00000 0.00000 -0.04768 0.04768 93 2PX 0.00000 -0.01235 0.03607 0.06644 0.03028 94 2PY 0.00000 -0.03741 0.00734 0.03028 0.06644 95 2PZ 0.00000 -0.02506 -0.02873 -0.03028 0.03028 96 3S 0.00000 0.00000 0.00000 0.30509 -0.30509 97 3PX 0.00000 0.06148 -0.17961 -0.22584 -0.36469 98 3PY 0.00000 0.18629 -0.03656 -0.36469 -0.22584 99 3PZ 0.00000 0.12481 0.14305 0.36469 -0.36469 100 4XX 0.00000 0.00390 -0.01139 -0.08123 -0.05181 101 4YY 0.00000 -0.01181 0.00232 0.05181 0.08123 102 4ZZ 0.00000 0.00791 0.00907 0.05181 -0.05181 103 4XY 0.00000 -0.16463 -0.18870 -0.21007 0.21007 104 4XZ 0.00000 -0.24574 0.04823 0.21007 0.14416 105 4YZ 0.00000 -0.08110 0.23693 0.14416 0.21007 106 14 H 1S 0.00000 -0.08672 0.25332 0.32340 0.11526 107 2S 0.00000 0.02150 -0.06281 0.02231 -0.05465 108 3PX 0.00000 -0.07244 0.21161 0.15368 0.12113 109 3PY 0.20560 -0.11446 -0.01365 0.07042 0.07250 110 3PZ 0.20560 -0.09882 -0.05935 -0.07042 0.10548 111 15 H 1S 0.00000 0.26274 -0.05156 -0.11526 -0.32340 112 2S 0.00000 -0.06515 0.01279 0.05465 -0.02231 113 3PX 0.20560 -0.00199 0.11526 0.07250 0.07042 114 3PY 0.00000 -0.21948 0.04307 0.12113 0.15368 115 3PZ -0.20560 -0.04541 -0.10595 -0.10548 0.07042 116 16 H 1S 0.00000 -0.17603 -0.20176 -0.11526 0.11526 117 2S 0.00000 0.04365 0.05003 0.05465 -0.05465 118 3PX -0.20560 -0.06906 0.09230 0.07250 0.10548 119 3PY -0.20560 -0.10081 0.05590 0.10548 0.07250 120 3PZ 0.00000 -0.14704 -0.16854 -0.12113 0.12113 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 -0.05426 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.05426 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.27038 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.27038 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.96879 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.96879 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00832 -0.02429 0.00000 0.00000 135 5YY 0.00000 -0.02520 0.00494 0.00000 0.00000 136 5ZZ 0.00000 0.01688 0.01935 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 0.14257 139 5YZ 0.00000 0.00000 0.00000 0.14257 0.00000 96 97 98 99 100 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96514 1 1 C 1S 0.00695 0.00000 0.00000 0.00000 0.01824 2 2S 0.04768 0.00000 0.00000 0.00000 0.13630 3 2PX -0.03028 0.00000 -0.09004 -0.09004 -0.07188 4 2PY -0.03028 -0.09004 0.00000 0.09004 0.02506 5 2PZ 0.06644 0.09004 0.09004 0.00000 0.02506 6 3S -0.30509 0.00000 0.00000 0.00000 -0.39006 7 3PX 0.36469 0.00000 0.31198 0.31198 0.42363 8 3PY 0.36469 0.31198 0.00000 -0.31198 0.18357 9 3PZ -0.22584 -0.31198 -0.31198 0.00000 0.18357 10 4XX -0.05181 0.00000 -0.01808 -0.01808 0.00048 11 4YY -0.05181 -0.01808 0.00000 0.01808 -0.02936 12 4ZZ 0.08123 0.01808 0.01808 0.00000 -0.02936 13 4XY 0.14416 0.25516 0.25516 0.00000 -0.17170 14 4XZ -0.21007 -0.25516 0.00000 0.25516 -0.17170 15 4YZ -0.21007 0.00000 -0.25516 -0.25516 -0.37140 16 2 H 1S -0.32340 -0.28041 -0.28041 0.00000 -0.10707 17 2S -0.02231 -0.00079 -0.00079 0.00000 -0.00060 18 3PX -0.07042 -0.00496 -0.12751 -0.03583 -0.11560 19 3PY -0.07042 -0.12751 -0.00496 0.03583 -0.10185 20 3PZ 0.15368 0.13837 0.13837 0.00000 -0.02948 21 3 H 1S 0.11526 0.00000 0.28041 0.28041 0.08391 22 2S -0.05465 0.00000 0.00079 0.00079 0.03049 23 3PX -0.12113 0.00000 -0.13837 -0.13837 -0.06865 24 3PY -0.10548 -0.03583 0.00496 0.12751 -0.01152 25 3PZ 0.07250 0.03583 0.12751 0.00496 -0.01152 26 4 H 1S 0.11526 0.28041 0.00000 -0.28041 -0.10707 27 2S -0.05465 0.00079 0.00000 -0.00079 -0.00060 28 3PX -0.10548 0.00496 -0.03583 -0.12751 -0.11560 29 3PY -0.12113 -0.13837 0.00000 0.13837 -0.02948 30 3PZ 0.07250 0.12751 0.03583 -0.00496 -0.10185 31 5 C 1S 0.00695 0.00000 0.00000 0.00000 -0.01824 32 2S 0.04768 0.00000 0.00000 0.00000 -0.13630 33 2PX 0.03028 0.00000 -0.09004 0.09004 -0.07188 34 2PY 0.03028 -0.09004 0.00000 -0.09004 0.02506 35 2PZ 0.06644 -0.09004 -0.09004 0.00000 -0.02506 36 3S -0.30509 0.00000 0.00000 0.00000 0.39006 37 3PX -0.36469 0.00000 0.31198 -0.31198 0.42363 38 3PY -0.36469 0.31198 0.00000 0.31198 0.18357 39 3PZ -0.22584 0.31198 0.31198 0.00000 -0.18357 40 4XX -0.05181 0.00000 0.01808 -0.01808 -0.00048 41 4YY -0.05181 0.01808 0.00000 0.01808 0.02936 42 4ZZ 0.08123 -0.01808 -0.01808 0.00000 0.02936 43 4XY 0.14416 -0.25516 -0.25516 0.00000 0.17170 44 4XZ 0.21007 -0.25516 0.00000 -0.25516 -0.17170 45 4YZ 0.21007 0.00000 -0.25516 0.25516 -0.37140 46 6 H 1S 0.11526 -0.28041 0.00000 -0.28041 0.10707 47 2S -0.05465 -0.00079 0.00000 -0.00079 0.00060 48 3PX 0.10548 0.00496 -0.03583 0.12751 -0.11560 49 3PY 0.12113 -0.13837 0.00000 -0.13837 -0.02948 50 3PZ 0.07250 -0.12751 -0.03583 -0.00496 0.10185 51 7 H 1S -0.32340 0.28041 0.28041 0.00000 0.10707 52 2S -0.02231 0.00079 0.00079 0.00000 0.00060 53 3PX 0.07042 -0.00496 -0.12751 0.03583 -0.11560 54 3PY 0.07042 -0.12751 -0.00496 -0.03583 -0.10185 55 3PZ 0.15368 -0.13837 -0.13837 0.00000 0.02948 56 8 H 1S 0.11526 0.00000 -0.28041 0.28041 -0.08391 57 2S -0.05465 0.00000 -0.00079 0.00079 -0.03049 58 3PX 0.12113 0.00000 -0.13837 0.13837 -0.06865 59 3PY 0.10548 -0.03583 0.00496 -0.12751 -0.01152 60 3PZ 0.07250 -0.03583 -0.12751 0.00496 0.01152 61 9 C 1S -0.00695 0.00000 0.00000 0.00000 0.01824 62 2S -0.04768 0.00000 0.00000 0.00000 0.13630 63 2PX 0.03028 0.00000 0.09004 0.09004 -0.07188 64 2PY -0.03028 0.09004 0.00000 0.09004 -0.02506 65 2PZ 0.06644 -0.09004 0.09004 0.00000 -0.02506 66 3S 0.30509 0.00000 0.00000 0.00000 -0.39006 67 3PX -0.36469 0.00000 -0.31198 -0.31198 0.42363 68 3PY 0.36469 -0.31198 0.00000 -0.31198 -0.18357 69 3PZ -0.22584 0.31198 -0.31198 0.00000 -0.18357 70 4XX 0.05181 0.00000 0.01808 0.01808 0.00048 71 4YY 0.05181 -0.01808 0.00000 -0.01808 -0.02936 72 4ZZ -0.08123 0.01808 -0.01808 0.00000 -0.02936 73 4XY 0.14416 -0.25516 0.25516 0.00000 0.17170 74 4XZ -0.21007 0.25516 0.00000 0.25516 0.17170 75 4YZ 0.21007 0.00000 0.25516 0.25516 -0.37140 76 10 H 1S -0.11526 0.00000 -0.28041 -0.28041 0.08391 77 2S 0.05465 0.00000 -0.00079 -0.00079 0.03049 78 3PX 0.12113 0.00000 0.13837 0.13837 -0.06865 79 3PY -0.10548 0.03583 0.00496 0.12751 0.01152 80 3PZ 0.07250 -0.03583 0.12751 0.00496 0.01152 81 11 H 1S -0.11526 0.28041 0.00000 0.28041 -0.10707 82 2S 0.05465 0.00079 0.00000 0.00079 -0.00060 83 3PX 0.10548 0.00496 0.03583 0.12751 -0.11560 84 3PY -0.12113 0.13837 0.00000 0.13837 0.02948 85 3PZ 0.07250 -0.12751 0.03583 -0.00496 0.10185 86 12 H 1S 0.32340 -0.28041 0.28041 0.00000 -0.10707 87 2S 0.02231 -0.00079 0.00079 0.00000 -0.00060 88 3PX 0.07042 -0.00496 0.12751 0.03583 -0.11560 89 3PY -0.07042 0.12751 -0.00496 0.03583 0.10185 90 3PZ 0.15368 -0.13837 0.13837 0.00000 0.02948 91 13 C 1S -0.00695 0.00000 0.00000 0.00000 -0.01824 92 2S -0.04768 0.00000 0.00000 0.00000 -0.13630 93 2PX -0.03028 0.00000 0.09004 -0.09004 -0.07188 94 2PY 0.03028 0.09004 0.00000 -0.09004 -0.02506 95 2PZ 0.06644 0.09004 -0.09004 0.00000 0.02506 96 3S 0.30509 0.00000 0.00000 0.00000 0.39006 97 3PX 0.36469 0.00000 -0.31198 0.31198 0.42363 98 3PY -0.36469 -0.31198 0.00000 0.31198 -0.18357 99 3PZ -0.22584 -0.31198 0.31198 0.00000 0.18357 100 4XX 0.05181 0.00000 -0.01808 0.01808 -0.00048 101 4YY 0.05181 0.01808 0.00000 -0.01808 0.02936 102 4ZZ -0.08123 -0.01808 0.01808 0.00000 0.02936 103 4XY 0.14416 0.25516 -0.25516 0.00000 -0.17170 104 4XZ 0.21007 0.25516 0.00000 -0.25516 0.17170 105 4YZ -0.21007 0.00000 0.25516 -0.25516 -0.37140 106 14 H 1S -0.11526 0.00000 0.28041 -0.28041 -0.08391 107 2S 0.05465 0.00000 0.00079 -0.00079 -0.03049 108 3PX -0.12113 0.00000 0.13837 -0.13837 -0.06865 109 3PY 0.10548 0.03583 0.00496 -0.12751 0.01152 110 3PZ 0.07250 0.03583 -0.12751 0.00496 -0.01152 111 15 H 1S -0.11526 -0.28041 0.00000 0.28041 0.10707 112 2S 0.05465 -0.00079 0.00000 0.00079 0.00060 113 3PX -0.10548 0.00496 0.03583 -0.12751 -0.11560 114 3PY 0.12113 0.13837 0.00000 -0.13837 0.02948 115 3PZ 0.07250 0.12751 -0.03583 -0.00496 -0.10185 116 16 H 1S 0.32340 0.28041 -0.28041 0.00000 0.10707 117 2S 0.02231 0.00079 -0.00079 0.00000 0.00060 118 3PX -0.07042 -0.00496 0.12751 -0.03583 -0.11560 119 3PY 0.07042 0.12751 -0.00496 -0.03583 0.10185 120 3PZ 0.15368 0.13837 -0.13837 0.00000 -0.02948 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 -0.13707 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.05426 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 0.74209 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.27038 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 0.00553 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.96879 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 0.14257 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 0.50677 101 102 103 104 105 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.96514 1.96514 2.14677 2.14677 2.14677 1 1 C 1S 0.01824 0.01824 0.00000 0.00000 0.00000 2 2S 0.13630 0.13630 0.00000 0.00000 0.00000 3 2PX 0.02506 0.02506 0.00000 -0.02183 -0.02183 4 2PY -0.07188 0.02506 -0.02183 0.00000 0.02183 5 2PZ 0.02506 -0.07188 0.02183 0.02183 0.00000 6 3S -0.39006 -0.39006 0.00000 0.00000 0.00000 7 3PX 0.18357 0.18357 0.00000 0.25892 0.25892 8 3PY 0.42363 0.18357 0.25892 0.00000 -0.25892 9 3PZ 0.18357 0.42363 -0.25892 -0.25892 0.00000 10 4XX -0.02936 -0.02936 0.00000 -0.16178 -0.16178 11 4YY 0.00048 -0.02936 -0.16178 0.00000 0.16178 12 4ZZ -0.02936 0.00048 0.16178 0.16178 0.00000 13 4XY -0.17170 -0.37140 -0.11838 -0.11838 0.00000 14 4XZ -0.37140 -0.17170 0.11838 0.00000 -0.11838 15 4YZ -0.17170 -0.17170 0.00000 0.11838 0.11838 16 2 H 1S -0.10707 0.08391 0.02658 0.02658 0.00000 17 2S -0.00060 0.03049 -0.21913 -0.21913 0.00000 18 3PX -0.10185 -0.01152 0.20644 0.07697 -0.13042 19 3PY -0.11560 -0.01152 0.07697 0.20644 0.13042 20 3PZ -0.02948 -0.06865 0.24466 0.24466 0.00000 21 3 H 1S -0.10707 -0.10707 0.00000 -0.02658 -0.02658 22 2S -0.00060 -0.00060 0.00000 0.21913 0.21913 23 3PX -0.02948 -0.02948 0.00000 -0.24466 -0.24466 24 3PY -0.11560 -0.10185 -0.13042 -0.20644 -0.07697 25 3PZ -0.10185 -0.11560 0.13042 -0.07697 -0.20644 26 4 H 1S 0.08391 -0.10707 -0.02658 0.00000 0.02658 27 2S 0.03049 -0.00060 0.21913 0.00000 -0.21913 28 3PX -0.01152 -0.10185 -0.20644 -0.13042 0.07697 29 3PY -0.06865 -0.02948 -0.24466 0.00000 0.24466 30 3PZ -0.01152 -0.11560 -0.07697 0.13042 0.20644 31 5 C 1S -0.01824 0.01824 0.00000 0.00000 0.00000 32 2S -0.13630 0.13630 0.00000 0.00000 0.00000 33 2PX 0.02506 -0.02506 0.00000 -0.02183 0.02183 34 2PY -0.07188 -0.02506 -0.02183 0.00000 -0.02183 35 2PZ -0.02506 -0.07188 -0.02183 -0.02183 0.00000 36 3S 0.39006 -0.39006 0.00000 0.00000 0.00000 37 3PX 0.18357 -0.18357 0.00000 0.25892 -0.25892 38 3PY 0.42363 -0.18357 0.25892 0.00000 0.25892 39 3PZ -0.18357 0.42363 0.25892 0.25892 0.00000 40 4XX 0.02936 -0.02936 0.00000 0.16178 -0.16178 41 4YY -0.00048 -0.02936 0.16178 0.00000 0.16178 42 4ZZ 0.02936 0.00048 -0.16178 -0.16178 0.00000 43 4XY 0.17170 -0.37140 0.11838 0.11838 0.00000 44 4XZ -0.37140 0.17170 0.11838 0.00000 0.11838 45 4YZ -0.17170 0.17170 0.00000 0.11838 -0.11838 46 6 H 1S -0.08391 -0.10707 0.02658 0.00000 0.02658 47 2S -0.03049 -0.00060 -0.21913 0.00000 -0.21913 48 3PX -0.01152 0.10185 -0.20644 -0.13042 -0.07697 49 3PY -0.06865 0.02948 -0.24466 0.00000 -0.24466 50 3PZ 0.01152 -0.11560 0.07697 -0.13042 0.20644 51 7 H 1S 0.10707 0.08391 -0.02658 -0.02658 0.00000 52 2S 0.00060 0.03049 0.21913 0.21913 0.00000 53 3PX -0.10185 0.01152 0.20644 0.07697 0.13042 54 3PY -0.11560 0.01152 0.07697 0.20644 -0.13042 55 3PZ 0.02948 -0.06865 -0.24466 -0.24466 0.00000 56 8 H 1S 0.10707 -0.10707 0.00000 0.02658 -0.02658 57 2S 0.00060 -0.00060 0.00000 -0.21913 0.21913 58 3PX -0.02948 0.02948 0.00000 -0.24466 0.24466 59 3PY -0.11560 0.10185 -0.13042 -0.20644 0.07697 60 3PZ 0.10185 -0.11560 -0.13042 0.07697 -0.20644 61 9 C 1S -0.01824 -0.01824 0.00000 0.00000 0.00000 62 2S -0.13630 -0.13630 0.00000 0.00000 0.00000 63 2PX -0.02506 -0.02506 0.00000 0.02183 0.02183 64 2PY -0.07188 0.02506 0.02183 0.00000 0.02183 65 2PZ 0.02506 -0.07188 -0.02183 0.02183 0.00000 66 3S 0.39006 0.39006 0.00000 0.00000 0.00000 67 3PX -0.18357 -0.18357 0.00000 -0.25892 -0.25892 68 3PY 0.42363 0.18357 -0.25892 0.00000 -0.25892 69 3PZ 0.18357 0.42363 0.25892 -0.25892 0.00000 70 4XX 0.02936 0.02936 0.00000 0.16178 0.16178 71 4YY -0.00048 0.02936 -0.16178 0.00000 -0.16178 72 4ZZ 0.02936 -0.00048 0.16178 -0.16178 0.00000 73 4XY -0.17170 -0.37140 0.11838 -0.11838 0.00000 74 4XZ -0.37140 -0.17170 -0.11838 0.00000 -0.11838 75 4YZ 0.17170 0.17170 0.00000 -0.11838 -0.11838 76 10 H 1S 0.10707 0.10707 0.00000 0.02658 0.02658 77 2S 0.00060 0.00060 0.00000 -0.21913 -0.21913 78 3PX 0.02948 0.02948 0.00000 0.24466 0.24466 79 3PY -0.11560 -0.10185 0.13042 -0.20644 -0.07697 80 3PZ -0.10185 -0.11560 -0.13042 -0.07697 -0.20644 81 11 H 1S -0.08391 0.10707 -0.02658 0.00000 -0.02658 82 2S -0.03049 0.00060 0.21913 0.00000 0.21913 83 3PX 0.01152 0.10185 -0.20644 0.13042 -0.07697 84 3PY -0.06865 -0.02948 0.24466 0.00000 0.24466 85 3PZ -0.01152 -0.11560 0.07697 0.13042 0.20644 86 12 H 1S 0.10707 -0.08391 0.02658 -0.02658 0.00000 87 2S 0.00060 -0.03049 -0.21913 0.21913 0.00000 88 3PX 0.10185 0.01152 0.20644 -0.07697 0.13042 89 3PY -0.11560 -0.01152 -0.07697 0.20644 0.13042 90 3PZ -0.02948 -0.06865 -0.24466 0.24466 0.00000 91 13 C 1S 0.01824 -0.01824 0.00000 0.00000 0.00000 92 2S 0.13630 -0.13630 0.00000 0.00000 0.00000 93 2PX -0.02506 0.02506 0.00000 0.02183 -0.02183 94 2PY -0.07188 -0.02506 0.02183 0.00000 -0.02183 95 2PZ -0.02506 -0.07188 0.02183 -0.02183 0.00000 96 3S -0.39006 0.39006 0.00000 0.00000 0.00000 97 3PX -0.18357 0.18357 0.00000 -0.25892 0.25892 98 3PY 0.42363 -0.18357 -0.25892 0.00000 0.25892 99 3PZ -0.18357 0.42363 -0.25892 0.25892 0.00000 100 4XX -0.02936 0.02936 0.00000 -0.16178 0.16178 101 4YY 0.00048 0.02936 0.16178 0.00000 -0.16178 102 4ZZ -0.02936 -0.00048 -0.16178 0.16178 0.00000 103 4XY 0.17170 -0.37140 -0.11838 0.11838 0.00000 104 4XZ -0.37140 0.17170 -0.11838 0.00000 0.11838 105 4YZ 0.17170 -0.17170 0.00000 -0.11838 0.11838 106 14 H 1S -0.10707 0.10707 0.00000 -0.02658 0.02658 107 2S -0.00060 0.00060 0.00000 0.21913 -0.21913 108 3PX 0.02948 -0.02948 0.00000 0.24466 -0.24466 109 3PY -0.11560 0.10185 0.13042 -0.20644 0.07697 110 3PZ 0.10185 -0.11560 0.13042 0.07697 -0.20644 111 15 H 1S 0.08391 0.10707 0.02658 0.00000 -0.02658 112 2S 0.03049 0.00060 -0.21913 0.00000 0.21913 113 3PX 0.01152 -0.10185 -0.20644 0.13042 0.07697 114 3PY -0.06865 0.02948 0.24466 0.00000 -0.24466 115 3PZ 0.01152 -0.11560 -0.07697 -0.13042 0.20644 116 16 H 1S -0.10707 -0.08391 -0.02658 0.02658 0.00000 117 2S -0.00060 -0.03049 0.21913 -0.21913 0.00000 118 3PX 0.10185 -0.01152 0.20644 -0.07697 -0.13042 119 3PY -0.11560 0.01152 -0.07697 0.20644 -0.13042 120 3PZ 0.02948 -0.06865 0.24466 -0.24466 0.00000 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 -0.13707 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.13707 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 0.74209 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.74209 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 0.00553 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00553 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 0.50677 0.00000 0.00000 0.00000 138 5XZ 0.50677 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.19093 2.19093 2.19093 2.19395 2.19395 1 1 C 1S 0.01173 0.01173 0.01173 0.00000 0.00000 2 2S 0.22428 0.22428 0.22428 0.00000 0.00000 3 2PX 0.00558 -0.04712 -0.04712 0.03303 0.05021 4 2PY -0.04712 0.00558 -0.04712 0.02697 -0.05371 5 2PZ -0.04712 -0.04712 0.00558 -0.06000 0.00350 6 3S -0.55104 -0.55104 -0.55104 0.00000 0.00000 7 3PX 0.24628 0.13060 0.13060 0.08509 0.12934 8 3PY 0.13060 0.24628 0.13060 0.06947 -0.13837 9 3PZ 0.13060 0.13060 0.24628 -0.15456 0.00902 10 4XX -0.11189 0.01167 0.01167 -0.07771 -0.11813 11 4YY 0.01167 -0.11189 0.01167 -0.06344 0.12636 12 4ZZ 0.01167 0.01167 -0.11189 0.14116 -0.00824 13 4XY -0.16454 -0.16454 0.10477 -0.21325 0.01245 14 4XZ -0.16454 0.10477 -0.16454 0.09584 -0.19090 15 4YZ 0.10477 -0.16454 -0.16454 0.11740 0.17846 16 2 H 1S 0.07512 0.07512 -0.06132 0.09823 -0.00573 17 2S -0.13460 -0.13460 0.20176 -0.22324 0.01303 18 3PX -0.06122 0.20016 -0.17741 0.16933 -0.15952 19 3PY 0.20016 -0.06122 -0.17741 0.18674 0.13874 20 3PZ 0.13427 0.13427 -0.19825 0.17530 -0.01023 21 3 H 1S -0.06132 0.07512 0.07512 -0.05408 -0.08221 22 2S 0.20176 -0.13460 -0.13460 0.12290 0.18681 23 3PX -0.19825 0.13427 0.13427 -0.09651 -0.14669 24 3PY -0.17741 -0.06122 0.20016 -0.22282 -0.06688 25 3PZ -0.17741 0.20016 -0.06122 0.02678 -0.23109 26 4 H 1S 0.07512 -0.06132 0.07512 -0.04415 0.08794 27 2S -0.13460 0.20176 -0.13460 0.10033 -0.19984 28 3PX -0.06122 -0.17741 0.20016 -0.21352 0.09235 29 3PY 0.13427 -0.19825 0.13427 -0.07879 0.15693 30 3PZ 0.20016 -0.17741 -0.06122 0.05349 0.22641 31 5 C 1S -0.01173 -0.01173 0.01173 0.00000 0.00000 32 2S -0.22428 -0.22428 0.22428 0.00000 0.00000 33 2PX 0.00558 -0.04712 0.04712 -0.03303 -0.05021 34 2PY -0.04712 0.00558 0.04712 -0.02697 0.05371 35 2PZ 0.04712 0.04712 0.00558 -0.06000 0.00350 36 3S 0.55104 0.55104 -0.55104 0.00000 0.00000 37 3PX 0.24628 0.13060 -0.13060 -0.08509 -0.12934 38 3PY 0.13060 0.24628 -0.13060 -0.06947 0.13837 39 3PZ -0.13060 -0.13060 0.24628 -0.15456 0.00902 40 4XX 0.11189 -0.01167 0.01167 -0.07771 -0.11813 41 4YY -0.01167 0.11189 0.01167 -0.06344 0.12636 42 4ZZ -0.01167 -0.01167 -0.11189 0.14116 -0.00824 43 4XY 0.16454 0.16454 0.10477 -0.21325 0.01245 44 4XZ -0.16454 0.10477 0.16454 -0.09584 0.19090 45 4YZ 0.10477 -0.16454 0.16454 -0.11740 -0.17846 46 6 H 1S -0.07512 0.06132 0.07512 -0.04415 0.08794 47 2S 0.13460 -0.20176 -0.13460 0.10033 -0.19984 48 3PX -0.06122 -0.17741 -0.20016 0.21352 -0.09235 49 3PY 0.13427 -0.19825 -0.13427 0.07879 -0.15693 50 3PZ -0.20016 0.17741 -0.06122 0.05349 0.22641 51 7 H 1S -0.07512 -0.07512 -0.06132 0.09823 -0.00573 52 2S 0.13460 0.13460 0.20176 -0.22324 0.01303 53 3PX -0.06122 0.20016 0.17741 -0.16933 0.15952 54 3PY 0.20016 -0.06122 0.17741 -0.18674 -0.13874 55 3PZ -0.13427 -0.13427 -0.19825 0.17530 -0.01023 56 8 H 1S 0.06132 -0.07512 0.07512 -0.05408 -0.08221 57 2S -0.20176 0.13460 -0.13460 0.12290 0.18681 58 3PX -0.19825 0.13427 -0.13427 0.09651 0.14669 59 3PY -0.17741 -0.06122 -0.20016 0.22282 0.06688 60 3PZ 0.17741 -0.20016 -0.06122 0.02678 -0.23109 61 9 C 1S 0.01173 -0.01173 -0.01173 0.00000 0.00000 62 2S 0.22428 -0.22428 -0.22428 0.00000 0.00000 63 2PX 0.00558 0.04712 0.04712 0.03303 0.05021 64 2PY 0.04712 0.00558 -0.04712 -0.02697 0.05371 65 2PZ 0.04712 -0.04712 0.00558 0.06000 -0.00350 66 3S -0.55104 0.55104 0.55104 0.00000 0.00000 67 3PX 0.24628 -0.13060 -0.13060 0.08509 0.12934 68 3PY -0.13060 0.24628 0.13060 -0.06947 0.13837 69 3PZ -0.13060 0.13060 0.24628 0.15456 -0.00902 70 4XX -0.11189 -0.01167 -0.01167 -0.07771 -0.11813 71 4YY 0.01167 0.11189 -0.01167 -0.06344 0.12636 72 4ZZ 0.01167 -0.01167 0.11189 0.14116 -0.00824 73 4XY 0.16454 -0.16454 0.10477 0.21325 -0.01245 74 4XZ 0.16454 0.10477 -0.16454 -0.09584 0.19090 75 4YZ 0.10477 0.16454 0.16454 0.11740 0.17846 76 10 H 1S -0.06132 -0.07512 -0.07512 -0.05408 -0.08221 77 2S 0.20176 0.13460 0.13460 0.12290 0.18681 78 3PX -0.19825 -0.13427 -0.13427 -0.09651 -0.14669 79 3PY 0.17741 -0.06122 0.20016 0.22282 0.06688 80 3PZ 0.17741 0.20016 -0.06122 -0.02678 0.23109 81 11 H 1S 0.07512 0.06132 -0.07512 -0.04415 0.08794 82 2S -0.13460 -0.20176 0.13460 0.10033 -0.19984 83 3PX -0.06122 0.17741 -0.20016 -0.21352 0.09235 84 3PY -0.13427 -0.19825 0.13427 0.07879 -0.15693 85 3PZ -0.20016 -0.17741 -0.06122 -0.05349 -0.22641 86 12 H 1S 0.07512 -0.07512 0.06132 0.09823 -0.00573 87 2S -0.13460 0.13460 -0.20176 -0.22324 0.01303 88 3PX -0.06122 -0.20016 0.17741 0.16933 -0.15952 89 3PY -0.20016 -0.06122 -0.17741 -0.18674 -0.13874 90 3PZ -0.13427 0.13427 -0.19825 -0.17530 0.01023 91 13 C 1S -0.01173 0.01173 -0.01173 0.00000 0.00000 92 2S -0.22428 0.22428 -0.22428 0.00000 0.00000 93 2PX 0.00558 0.04712 -0.04712 -0.03303 -0.05021 94 2PY 0.04712 0.00558 0.04712 0.02697 -0.05371 95 2PZ -0.04712 0.04712 0.00558 0.06000 -0.00350 96 3S 0.55104 -0.55104 0.55104 0.00000 0.00000 97 3PX 0.24628 -0.13060 0.13060 -0.08509 -0.12934 98 3PY -0.13060 0.24628 -0.13060 0.06947 -0.13837 99 3PZ 0.13060 -0.13060 0.24628 0.15456 -0.00902 100 4XX 0.11189 0.01167 -0.01167 -0.07771 -0.11813 101 4YY -0.01167 -0.11189 -0.01167 -0.06344 0.12636 102 4ZZ -0.01167 0.01167 0.11189 0.14116 -0.00824 103 4XY -0.16454 0.16454 0.10477 0.21325 -0.01245 104 4XZ 0.16454 0.10477 0.16454 0.09584 -0.19090 105 4YZ 0.10477 0.16454 -0.16454 -0.11740 -0.17846 106 14 H 1S 0.06132 0.07512 -0.07512 -0.05408 -0.08221 107 2S -0.20176 -0.13460 0.13460 0.12290 0.18681 108 3PX -0.19825 -0.13427 0.13427 0.09651 0.14669 109 3PY 0.17741 -0.06122 -0.20016 -0.22282 -0.06688 110 3PZ -0.17741 -0.20016 -0.06122 -0.02678 0.23109 111 15 H 1S -0.07512 -0.06132 -0.07512 -0.04415 0.08794 112 2S 0.13460 0.20176 0.13460 0.10033 -0.19984 113 3PX -0.06122 0.17741 0.20016 0.21352 -0.09235 114 3PY -0.13427 -0.19825 -0.13427 -0.07879 0.15693 115 3PZ 0.20016 0.17741 -0.06122 -0.05349 -0.22641 116 16 H 1S -0.07512 0.07512 0.06132 0.09823 -0.00573 117 2S 0.13460 -0.13460 -0.20176 -0.22324 0.01303 118 3PX -0.06122 -0.20016 -0.17741 -0.16933 0.15952 119 3PY -0.20016 -0.06122 0.17741 0.18674 0.13874 120 3PZ 0.13427 -0.13427 -0.19825 -0.17530 0.01023 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 0.00103 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00103 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00103 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.03711 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.03711 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03711 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.83856 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.83856 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.83856 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.15581 -0.23683 135 5YY 0.00000 0.00000 0.00000 -0.12720 0.25335 136 5ZZ 0.00000 0.00000 0.00000 0.28301 -0.01652 137 5XY 0.00000 0.00000 0.32359 0.00000 0.00000 138 5XZ 0.00000 0.32359 0.00000 0.00000 0.00000 139 5YZ 0.32359 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 2.41956 2.47502 2.47502 2.47502 2.61128 1 1 C 1S -0.00090 0.00159 0.00159 0.00159 0.00000 2 2S -0.11891 -0.10159 -0.10159 -0.10159 0.00000 3 2PX 0.03549 0.02706 -0.01175 -0.01175 -0.00017 4 2PY 0.03549 -0.01175 -0.01175 0.02706 0.02675 5 2PZ 0.03549 -0.01175 0.02706 -0.01175 -0.02659 6 3S 0.26076 0.02203 0.02203 0.02203 0.00000 7 3PX 0.11873 -0.28781 -0.18595 -0.18595 -0.00049 8 3PY 0.11873 -0.18595 -0.18595 -0.28781 0.08014 9 3PZ 0.11873 -0.18595 -0.28781 -0.18595 -0.07964 10 4XX 0.02949 0.08734 -0.02352 -0.02352 -0.00221 11 4YY 0.02949 -0.02352 -0.02352 0.08734 0.35786 12 4ZZ 0.02949 -0.02352 0.08734 -0.02352 -0.35565 13 4XY 0.15920 -0.15009 -0.16104 -0.15009 -0.06174 14 4XZ 0.15920 -0.15009 -0.15009 -0.16104 0.06212 15 4YZ 0.15920 -0.16104 -0.15009 -0.15009 -0.00038 16 2 H 1S -0.01289 -0.02458 -0.02807 -0.02458 -0.00099 17 2S -0.08177 0.13745 0.03828 0.13745 -0.06429 18 3PX -0.10933 0.09097 0.14274 0.11824 0.06330 19 3PY -0.10933 0.11824 0.14274 0.09097 -0.18939 20 3PZ -0.26703 0.22885 0.32910 0.22885 -0.16081 21 3 H 1S -0.01289 -0.02807 -0.02458 -0.02458 -0.00001 22 2S -0.08177 0.03828 0.13745 0.13745 -0.00040 23 3PX -0.26703 0.32910 0.22885 0.22885 -0.00100 24 3PY -0.10933 0.14274 0.11824 0.09097 -0.25076 25 3PZ -0.10933 0.14274 0.09097 0.11824 0.24998 26 4 H 1S -0.01289 -0.02458 -0.02458 -0.02807 0.00100 27 2S -0.08177 0.13745 0.13745 0.03828 0.06469 28 3PX -0.10933 0.09097 0.11824 0.14274 -0.06058 29 3PY -0.26703 0.22885 0.22885 0.32910 0.16181 30 3PZ -0.10933 0.11824 0.09097 0.14274 0.18746 31 5 C 1S -0.00090 -0.00159 0.00159 -0.00159 0.00000 32 2S -0.11891 0.10159 -0.10159 0.10159 0.00000 33 2PX -0.03549 0.02706 0.01175 -0.01175 0.00017 34 2PY -0.03549 -0.01175 0.01175 0.02706 -0.02675 35 2PZ 0.03549 0.01175 0.02706 0.01175 -0.02659 36 3S 0.26076 -0.02203 0.02203 -0.02203 0.00000 37 3PX -0.11873 -0.28781 0.18595 -0.18595 0.00049 38 3PY -0.11873 -0.18595 0.18595 -0.28781 -0.08014 39 3PZ 0.11873 0.18595 -0.28781 0.18595 -0.07964 40 4XX 0.02949 -0.08734 -0.02352 0.02352 -0.00221 41 4YY 0.02949 0.02352 -0.02352 -0.08734 0.35786 42 4ZZ 0.02949 0.02352 0.08734 0.02352 -0.35565 43 4XY 0.15920 0.15009 -0.16104 0.15009 -0.06174 44 4XZ -0.15920 -0.15009 0.15009 -0.16104 -0.06212 45 4YZ -0.15920 -0.16104 0.15009 -0.15009 0.00038 46 6 H 1S -0.01289 0.02458 -0.02458 0.02807 0.00100 47 2S -0.08177 -0.13745 0.13745 -0.03828 0.06469 48 3PX 0.10933 0.09097 -0.11824 0.14274 0.06058 49 3PY 0.26703 0.22885 -0.22885 0.32910 -0.16181 50 3PZ -0.10933 -0.11824 0.09097 -0.14274 0.18746 51 7 H 1S -0.01289 0.02458 -0.02807 0.02458 -0.00099 52 2S -0.08177 -0.13745 0.03828 -0.13745 -0.06429 53 3PX 0.10933 0.09097 -0.14274 0.11824 -0.06330 54 3PY 0.10933 0.11824 -0.14274 0.09097 0.18939 55 3PZ -0.26703 -0.22885 0.32910 -0.22885 -0.16081 56 8 H 1S -0.01289 0.02807 -0.02458 0.02458 -0.00001 57 2S -0.08177 -0.03828 0.13745 -0.13745 -0.00040 58 3PX 0.26703 0.32910 -0.22885 0.22885 0.00100 59 3PY 0.10933 0.14274 -0.11824 0.09097 0.25076 60 3PZ -0.10933 -0.14274 0.09097 -0.11824 0.24998 61 9 C 1S -0.00090 0.00159 -0.00159 -0.00159 0.00000 62 2S -0.11891 -0.10159 0.10159 0.10159 0.00000 63 2PX 0.03549 0.02706 0.01175 0.01175 -0.00017 64 2PY -0.03549 0.01175 -0.01175 0.02706 -0.02675 65 2PZ -0.03549 0.01175 0.02706 -0.01175 0.02659 66 3S 0.26076 0.02203 -0.02203 -0.02203 0.00000 67 3PX 0.11873 -0.28781 0.18595 0.18595 -0.00049 68 3PY -0.11873 0.18595 -0.18595 -0.28781 -0.08014 69 3PZ -0.11873 0.18595 -0.28781 -0.18595 0.07964 70 4XX 0.02949 0.08734 0.02352 0.02352 -0.00221 71 4YY 0.02949 -0.02352 0.02352 -0.08734 0.35786 72 4ZZ 0.02949 -0.02352 -0.08734 0.02352 -0.35565 73 4XY -0.15920 0.15009 -0.16104 -0.15009 0.06174 74 4XZ -0.15920 0.15009 -0.15009 -0.16104 -0.06212 75 4YZ 0.15920 -0.16104 0.15009 0.15009 -0.00038 76 10 H 1S -0.01289 -0.02807 0.02458 0.02458 -0.00001 77 2S -0.08177 0.03828 -0.13745 -0.13745 -0.00040 78 3PX -0.26703 0.32910 -0.22885 -0.22885 -0.00100 79 3PY 0.10933 -0.14274 0.11824 0.09097 0.25076 80 3PZ 0.10933 -0.14274 0.09097 0.11824 -0.24998 81 11 H 1S -0.01289 -0.02458 0.02458 0.02807 0.00100 82 2S -0.08177 0.13745 -0.13745 -0.03828 0.06469 83 3PX -0.10933 0.09097 -0.11824 -0.14274 -0.06058 84 3PY 0.26703 -0.22885 0.22885 0.32910 -0.16181 85 3PZ 0.10933 -0.11824 0.09097 0.14274 -0.18746 86 12 H 1S -0.01289 -0.02458 0.02807 0.02458 -0.00099 87 2S -0.08177 0.13745 -0.03828 -0.13745 -0.06429 88 3PX -0.10933 0.09097 -0.14274 -0.11824 0.06330 89 3PY 0.10933 -0.11824 0.14274 0.09097 0.18939 90 3PZ 0.26703 -0.22885 0.32910 0.22885 0.16081 91 13 C 1S -0.00090 -0.00159 -0.00159 0.00159 0.00000 92 2S -0.11891 0.10159 0.10159 -0.10159 0.00000 93 2PX -0.03549 0.02706 -0.01175 0.01175 0.00017 94 2PY 0.03549 0.01175 0.01175 0.02706 0.02675 95 2PZ -0.03549 -0.01175 0.02706 0.01175 0.02659 96 3S 0.26076 -0.02203 -0.02203 0.02203 0.00000 97 3PX -0.11873 -0.28781 -0.18595 0.18595 0.00049 98 3PY 0.11873 0.18595 0.18595 -0.28781 0.08014 99 3PZ -0.11873 -0.18595 -0.28781 0.18595 0.07964 100 4XX 0.02949 -0.08734 0.02352 -0.02352 -0.00221 101 4YY 0.02949 0.02352 0.02352 0.08734 0.35786 102 4ZZ 0.02949 0.02352 -0.08734 -0.02352 -0.35565 103 4XY -0.15920 -0.15009 -0.16104 0.15009 0.06174 104 4XZ 0.15920 0.15009 0.15009 -0.16104 0.06212 105 4YZ -0.15920 -0.16104 -0.15009 0.15009 0.00038 106 14 H 1S -0.01289 0.02807 0.02458 -0.02458 -0.00001 107 2S -0.08177 -0.03828 -0.13745 0.13745 -0.00040 108 3PX 0.26703 0.32910 0.22885 -0.22885 0.00100 109 3PY -0.10933 -0.14274 -0.11824 0.09097 -0.25076 110 3PZ 0.10933 0.14274 0.09097 -0.11824 -0.24998 111 15 H 1S -0.01289 0.02458 0.02458 -0.02807 0.00100 112 2S -0.08177 -0.13745 -0.13745 0.03828 0.06469 113 3PX 0.10933 0.09097 0.11824 -0.14274 0.06058 114 3PY -0.26703 -0.22885 -0.22885 0.32910 0.16181 115 3PZ 0.10933 0.11824 0.09097 -0.14274 -0.18746 116 16 H 1S -0.01289 0.02458 0.02807 -0.02458 -0.00099 117 2S -0.08177 -0.13745 -0.03828 0.13745 -0.06429 118 3PX 0.10933 0.09097 0.14274 -0.11824 -0.06330 119 3PY -0.10933 -0.11824 -0.14274 0.09097 -0.18939 120 3PZ 0.26703 0.22885 0.32910 -0.22885 0.16081 121 17 P 1S 0.00357 0.00000 0.00000 0.00000 0.00000 122 2S 0.02237 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00732 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.00732 0.00000 125 2PZ 0.00000 0.00000 -0.00732 0.00000 0.00000 126 3S 0.26889 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.05825 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.05825 0.00000 129 3PZ 0.00000 0.00000 -0.05825 0.00000 0.00000 130 4S -0.02689 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 -0.22933 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.22933 0.00000 133 4PZ 0.00000 0.00000 -0.22933 0.00000 0.00000 134 5XX -0.05881 0.00000 0.00000 0.00000 -0.00039 135 5YY -0.05881 0.00000 0.00000 0.00000 0.06267 136 5ZZ -0.05881 0.00000 0.00000 0.00000 -0.06229 137 5XY 0.00000 0.00000 0.00307 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00307 0.00000 139 5YZ 0.00000 0.00307 0.00000 0.00000 0.00000 116 117 118 119 120 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 2.61128 2.65359 2.65359 2.65359 2.67376 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01078 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05625 3 2PX 0.03080 0.00000 -0.02429 -0.02429 0.00357 4 2PY -0.01525 -0.02429 0.02429 0.00000 -0.00701 5 2PZ -0.01554 0.02429 0.00000 0.02429 -0.00701 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18678 7 3PX 0.09225 0.00000 0.26225 0.26225 -0.26641 8 3PY -0.04570 0.26225 -0.26225 0.00000 0.17433 9 3PZ -0.04655 -0.26225 0.00000 -0.26225 0.17433 10 4XX 0.41195 0.00000 0.31693 0.31693 -0.35517 11 4YY -0.20406 0.31693 -0.31693 0.00000 0.20205 12 4ZZ -0.20789 -0.31693 0.00000 -0.31693 0.20205 13 4XY -0.03609 -0.09613 0.00000 -0.09613 0.01200 14 4XZ -0.03542 0.09613 -0.09613 0.00000 0.01200 15 4YZ 0.07151 0.00000 0.09613 0.09613 -0.09456 16 2 H 1S -0.00058 -0.00914 0.00000 -0.00914 0.03014 17 2S -0.03758 -0.18084 0.00000 -0.18084 0.02852 18 3PX -0.25301 0.08566 -0.28742 -0.20305 0.27288 19 3PY 0.17930 -0.20305 0.28742 0.08566 -0.18323 20 3PZ -0.09400 -0.10380 0.00000 -0.10380 0.14359 21 3 H 1S 0.00115 0.00000 0.00914 0.00914 -0.03811 22 2S 0.07446 0.00000 0.18084 0.18084 -0.12686 23 3PX 0.18627 0.00000 0.10380 0.10380 -0.12779 24 3PY 0.07168 -0.28742 0.20305 -0.08566 -0.07833 25 3PZ 0.07437 0.28742 -0.08566 0.20305 -0.07833 26 4 H 1S -0.00057 0.00914 -0.00914 0.00000 0.03014 27 2S -0.03689 0.18084 -0.18084 0.00000 0.02852 28 3PX -0.25367 -0.08566 -0.20305 -0.28742 0.27288 29 3PY -0.09227 0.10380 -0.10380 0.00000 0.14359 30 3PZ 0.18132 0.20305 0.08566 0.28742 -0.18323 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01078 32 2S 0.00000 0.00000 0.00000 0.00000 0.05625 33 2PX -0.03080 0.00000 0.02429 -0.02429 0.00357 34 2PY 0.01525 -0.02429 -0.02429 0.00000 -0.00701 35 2PZ -0.01554 -0.02429 0.00000 -0.02429 0.00701 36 3S 0.00000 0.00000 0.00000 0.00000 0.18678 37 3PX -0.09225 0.00000 -0.26225 0.26225 -0.26641 38 3PY 0.04570 0.26225 0.26225 0.00000 0.17433 39 3PZ -0.04655 0.26225 0.00000 0.26225 -0.17433 40 4XX 0.41195 0.00000 0.31693 -0.31693 0.35517 41 4YY -0.20406 -0.31693 -0.31693 0.00000 -0.20205 42 4ZZ -0.20789 0.31693 0.00000 0.31693 -0.20205 43 4XY -0.03609 0.09613 0.00000 0.09613 -0.01200 44 4XZ 0.03542 0.09613 0.09613 0.00000 0.01200 45 4YZ -0.07151 0.00000 -0.09613 0.09613 -0.09456 46 6 H 1S -0.00057 -0.00914 -0.00914 0.00000 -0.03014 47 2S -0.03689 -0.18084 -0.18084 0.00000 -0.02852 48 3PX 0.25367 -0.08566 0.20305 -0.28742 0.27288 49 3PY 0.09227 0.10380 0.10380 0.00000 0.14359 50 3PZ 0.18132 -0.20305 0.08566 -0.28742 0.18323 51 7 H 1S -0.00058 0.00914 0.00000 0.00914 -0.03014 52 2S -0.03758 0.18084 0.00000 0.18084 -0.02852 53 3PX 0.25301 0.08566 0.28742 -0.20305 0.27288 54 3PY -0.17930 -0.20305 -0.28742 0.08566 -0.18323 55 3PZ -0.09400 0.10380 0.00000 0.10380 -0.14359 56 8 H 1S 0.00115 0.00000 0.00914 -0.00914 0.03811 57 2S 0.07446 0.00000 0.18084 -0.18084 0.12686 58 3PX -0.18627 0.00000 -0.10380 0.10380 -0.12779 59 3PY -0.07168 -0.28742 -0.20305 -0.08566 -0.07833 60 3PZ 0.07437 -0.28742 -0.08566 -0.20305 0.07833 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.01078 62 2S 0.00000 0.00000 0.00000 0.00000 -0.05625 63 2PX 0.03080 0.00000 0.02429 0.02429 0.00357 64 2PY 0.01525 0.02429 0.02429 0.00000 0.00701 65 2PZ 0.01554 -0.02429 0.00000 0.02429 0.00701 66 3S 0.00000 0.00000 0.00000 0.00000 -0.18678 67 3PX 0.09225 0.00000 -0.26225 -0.26225 -0.26641 68 3PY 0.04570 -0.26225 -0.26225 0.00000 -0.17433 69 3PZ 0.04655 0.26225 0.00000 -0.26225 -0.17433 70 4XX 0.41195 0.00000 -0.31693 -0.31693 -0.35517 71 4YY -0.20406 0.31693 0.31693 0.00000 0.20205 72 4ZZ -0.20789 -0.31693 0.00000 0.31693 0.20205 73 4XY 0.03609 0.09613 0.00000 -0.09613 -0.01200 74 4XZ 0.03542 -0.09613 -0.09613 0.00000 -0.01200 75 4YZ 0.07151 0.00000 -0.09613 -0.09613 -0.09456 76 10 H 1S 0.00115 0.00000 -0.00914 -0.00914 -0.03811 77 2S 0.07446 0.00000 -0.18084 -0.18084 -0.12686 78 3PX 0.18627 0.00000 -0.10380 -0.10380 -0.12779 79 3PY -0.07168 0.28742 0.20305 -0.08566 0.07833 80 3PZ -0.07437 -0.28742 -0.08566 0.20305 0.07833 81 11 H 1S -0.00057 0.00914 0.00914 0.00000 0.03014 82 2S -0.03689 0.18084 0.18084 0.00000 0.02852 83 3PX -0.25367 -0.08566 0.20305 0.28742 0.27288 84 3PY 0.09227 -0.10380 -0.10380 0.00000 -0.14359 85 3PZ -0.18132 -0.20305 0.08566 0.28742 0.18323 86 12 H 1S -0.00058 -0.00914 0.00000 0.00914 0.03014 87 2S -0.03758 -0.18084 0.00000 0.18084 0.02852 88 3PX -0.25301 0.08566 0.28742 0.20305 0.27288 89 3PY -0.17930 0.20305 0.28742 0.08566 0.18323 90 3PZ 0.09400 0.10380 0.00000 -0.10380 -0.14359 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01078 92 2S 0.00000 0.00000 0.00000 0.00000 0.05625 93 2PX -0.03080 0.00000 -0.02429 0.02429 0.00357 94 2PY -0.01525 0.02429 -0.02429 0.00000 0.00701 95 2PZ 0.01554 0.02429 0.00000 -0.02429 -0.00701 96 3S 0.00000 0.00000 0.00000 0.00000 0.18678 97 3PX -0.09225 0.00000 0.26225 -0.26225 -0.26641 98 3PY -0.04570 -0.26225 0.26225 0.00000 -0.17433 99 3PZ 0.04655 -0.26225 0.00000 0.26225 0.17433 100 4XX 0.41195 0.00000 -0.31693 0.31693 0.35517 101 4YY -0.20406 -0.31693 0.31693 0.00000 -0.20205 102 4ZZ -0.20789 0.31693 0.00000 -0.31693 -0.20205 103 4XY 0.03609 -0.09613 0.00000 0.09613 0.01200 104 4XZ -0.03542 -0.09613 0.09613 0.00000 -0.01200 105 4YZ -0.07151 0.00000 0.09613 -0.09613 -0.09456 106 14 H 1S 0.00115 0.00000 -0.00914 0.00914 0.03811 107 2S 0.07446 0.00000 -0.18084 0.18084 0.12686 108 3PX -0.18627 0.00000 0.10380 -0.10380 -0.12779 109 3PY 0.07168 0.28742 -0.20305 -0.08566 0.07833 110 3PZ -0.07437 0.28742 -0.08566 -0.20305 -0.07833 111 15 H 1S -0.00057 -0.00914 0.00914 0.00000 -0.03014 112 2S -0.03689 -0.18084 0.18084 0.00000 -0.02852 113 3PX 0.25367 -0.08566 -0.20305 0.28742 0.27288 114 3PY -0.09227 -0.10380 0.10380 0.00000 -0.14359 115 3PZ -0.18132 0.20305 0.08566 -0.28742 -0.18323 116 16 H 1S -0.00058 0.00914 0.00000 -0.00914 -0.03014 117 2S -0.03758 0.18084 0.00000 -0.18084 -0.02852 118 3PX 0.25301 0.08566 -0.28742 0.20305 0.27288 119 3PY 0.17930 0.20305 -0.28742 0.08566 0.18323 120 3PZ 0.09400 -0.10380 0.00000 0.10380 0.14359 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 0.01673 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.09906 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.74813 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 0.07214 0.00000 0.00000 0.00000 0.00000 135 5YY -0.03574 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.03641 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.11321 121 122 123 124 125 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 2.67376 2.67376 2.95810 3.00641 3.00641 1 1 C 1S 0.01078 0.01078 -0.07191 -0.06499 -0.06499 2 2S -0.05625 -0.05625 0.66603 0.50565 0.50565 3 2PX -0.00701 -0.00701 0.09787 0.12356 0.12356 4 2PY 0.00357 -0.00701 0.09787 0.12356 0.09781 5 2PZ -0.00701 0.00357 0.09787 0.09781 0.12356 6 3S -0.18678 -0.18678 0.12466 0.43666 0.43666 7 3PX 0.17433 0.17433 0.20363 0.19291 0.19291 8 3PY -0.26641 0.17433 0.20363 0.19291 0.09883 9 3PZ 0.17433 -0.26641 0.20363 0.09883 0.19291 10 4XX 0.20205 0.20205 -0.11668 -0.06152 -0.06152 11 4YY -0.35517 0.20205 -0.11668 -0.06152 -0.08756 12 4ZZ 0.20205 -0.35517 -0.11668 -0.08756 -0.06152 13 4XY 0.01200 -0.09456 -0.12869 -0.15024 -0.17571 14 4XZ -0.09456 0.01200 -0.12869 -0.17571 -0.15024 15 4YZ 0.01200 0.01200 -0.12869 -0.17571 -0.17571 16 2 H 1S 0.03014 -0.03811 -0.13153 -0.18326 -0.14520 17 2S 0.02852 -0.12686 -0.22598 -0.26217 -0.24859 18 3PX -0.18323 -0.07833 0.20918 0.22139 0.19703 19 3PY 0.27288 -0.07833 0.20918 0.22139 0.22762 20 3PZ 0.14359 -0.12779 -0.20659 -0.25568 -0.19981 21 3 H 1S 0.03014 0.03014 -0.13153 -0.14520 -0.14520 22 2S 0.02852 0.02852 -0.22598 -0.24859 -0.24859 23 3PX 0.14359 0.14359 -0.20659 -0.19981 -0.19981 24 3PY 0.27288 -0.18323 0.20918 0.19703 0.22762 25 3PZ -0.18323 0.27288 0.20918 0.22762 0.19703 26 4 H 1S -0.03811 0.03014 -0.13153 -0.14520 -0.18326 27 2S -0.12686 0.02852 -0.22598 -0.24859 -0.26217 28 3PX -0.07833 -0.18323 0.20918 0.19703 0.22139 29 3PY -0.12779 0.14359 -0.20659 -0.19981 -0.25568 30 3PZ -0.07833 0.27288 0.20918 0.22762 0.22139 31 5 C 1S -0.01078 0.01078 -0.07191 -0.06499 0.06499 32 2S 0.05625 -0.05625 0.66603 0.50565 -0.50565 33 2PX -0.00701 0.00701 -0.09787 -0.12356 0.12356 34 2PY 0.00357 0.00701 -0.09787 -0.12356 0.09781 35 2PZ 0.00701 0.00357 0.09787 0.09781 -0.12356 36 3S 0.18678 -0.18678 0.12466 0.43666 -0.43666 37 3PX 0.17433 -0.17433 -0.20363 -0.19291 0.19291 38 3PY -0.26641 -0.17433 -0.20363 -0.19291 0.09883 39 3PZ -0.17433 -0.26641 0.20363 0.09883 -0.19291 40 4XX -0.20205 0.20205 -0.11668 -0.06152 0.06152 41 4YY 0.35517 0.20205 -0.11668 -0.06152 0.08756 42 4ZZ -0.20205 -0.35517 -0.11668 -0.08756 0.06152 43 4XY -0.01200 -0.09456 -0.12869 -0.15024 0.17571 44 4XZ -0.09456 -0.01200 0.12869 0.17571 -0.15024 45 4YZ 0.01200 -0.01200 0.12869 0.17571 -0.17571 46 6 H 1S 0.03811 0.03014 -0.13153 -0.14520 0.18326 47 2S 0.12686 0.02852 -0.22598 -0.24859 0.26217 48 3PX -0.07833 0.18323 -0.20918 -0.19703 0.22139 49 3PY -0.12779 -0.14359 0.20659 0.19981 -0.25568 50 3PZ 0.07833 0.27288 0.20918 0.22762 -0.22139 51 7 H 1S -0.03014 -0.03811 -0.13153 -0.18326 0.14520 52 2S -0.02852 -0.12686 -0.22598 -0.26217 0.24859 53 3PX -0.18323 0.07833 -0.20918 -0.22139 0.19703 54 3PY 0.27288 0.07833 -0.20918 -0.22139 0.22762 55 3PZ -0.14359 -0.12779 -0.20659 -0.25568 0.19981 56 8 H 1S -0.03014 0.03014 -0.13153 -0.14520 0.14520 57 2S -0.02852 0.02852 -0.22598 -0.24859 0.24859 58 3PX 0.14359 -0.14359 0.20659 0.19981 -0.19981 59 3PY 0.27288 0.18323 -0.20918 -0.19703 0.22762 60 3PZ 0.18323 0.27288 0.20918 0.22762 -0.19703 61 9 C 1S -0.01078 -0.01078 -0.07191 0.06499 0.06499 62 2S 0.05625 0.05625 0.66603 -0.50565 -0.50565 63 2PX 0.00701 0.00701 0.09787 -0.12356 -0.12356 64 2PY 0.00357 -0.00701 -0.09787 0.12356 0.09781 65 2PZ -0.00701 0.00357 -0.09787 0.09781 0.12356 66 3S 0.18678 0.18678 0.12466 -0.43666 -0.43666 67 3PX -0.17433 -0.17433 0.20363 -0.19291 -0.19291 68 3PY -0.26641 0.17433 -0.20363 0.19291 0.09883 69 3PZ 0.17433 -0.26641 -0.20363 0.09883 0.19291 70 4XX -0.20205 -0.20205 -0.11668 0.06152 0.06152 71 4YY 0.35517 -0.20205 -0.11668 0.06152 0.08756 72 4ZZ -0.20205 0.35517 -0.11668 0.08756 0.06152 73 4XY 0.01200 -0.09456 0.12869 -0.15024 -0.17571 74 4XZ -0.09456 0.01200 0.12869 -0.17571 -0.15024 75 4YZ -0.01200 -0.01200 -0.12869 0.17571 0.17571 76 10 H 1S -0.03014 -0.03014 -0.13153 0.14520 0.14520 77 2S -0.02852 -0.02852 -0.22598 0.24859 0.24859 78 3PX -0.14359 -0.14359 -0.20659 0.19981 0.19981 79 3PY 0.27288 -0.18323 -0.20918 0.19703 0.22762 80 3PZ -0.18323 0.27288 -0.20918 0.22762 0.19703 81 11 H 1S 0.03811 -0.03014 -0.13153 0.14520 0.18326 82 2S 0.12686 -0.02852 -0.22598 0.24859 0.26217 83 3PX 0.07833 0.18323 0.20918 -0.19703 -0.22139 84 3PY -0.12779 0.14359 0.20659 -0.19981 -0.25568 85 3PZ -0.07833 0.27288 -0.20918 0.22762 0.22139 86 12 H 1S -0.03014 0.03811 -0.13153 0.18326 0.14520 87 2S -0.02852 0.12686 -0.22598 0.26217 0.24859 88 3PX 0.18323 0.07833 0.20918 -0.22139 -0.19703 89 3PY 0.27288 -0.07833 -0.20918 0.22139 0.22762 90 3PZ 0.14359 -0.12779 0.20659 -0.25568 -0.19981 91 13 C 1S 0.01078 -0.01078 -0.07191 0.06499 -0.06499 92 2S -0.05625 0.05625 0.66603 -0.50565 0.50565 93 2PX 0.00701 -0.00701 -0.09787 0.12356 -0.12356 94 2PY 0.00357 0.00701 0.09787 -0.12356 0.09781 95 2PZ 0.00701 0.00357 -0.09787 0.09781 -0.12356 96 3S -0.18678 0.18678 0.12466 -0.43666 0.43666 97 3PX -0.17433 0.17433 -0.20363 0.19291 -0.19291 98 3PY -0.26641 -0.17433 0.20363 -0.19291 0.09883 99 3PZ -0.17433 -0.26641 -0.20363 0.09883 -0.19291 100 4XX 0.20205 -0.20205 -0.11668 0.06152 -0.06152 101 4YY -0.35517 -0.20205 -0.11668 0.06152 -0.08756 102 4ZZ 0.20205 0.35517 -0.11668 0.08756 -0.06152 103 4XY -0.01200 -0.09456 0.12869 -0.15024 0.17571 104 4XZ -0.09456 -0.01200 -0.12869 0.17571 -0.15024 105 4YZ -0.01200 0.01200 0.12869 -0.17571 0.17571 106 14 H 1S 0.03014 -0.03014 -0.13153 0.14520 -0.14520 107 2S 0.02852 -0.02852 -0.22598 0.24859 -0.24859 108 3PX -0.14359 0.14359 0.20659 -0.19981 0.19981 109 3PY 0.27288 0.18323 0.20918 -0.19703 0.22762 110 3PZ 0.18323 0.27288 -0.20918 0.22762 -0.19703 111 15 H 1S -0.03811 -0.03014 -0.13153 0.14520 -0.18326 112 2S -0.12686 -0.02852 -0.22598 0.24859 -0.26217 113 3PX 0.07833 -0.18323 -0.20918 0.19703 -0.22139 114 3PY -0.12779 -0.14359 -0.20659 0.19981 -0.25568 115 3PZ 0.07833 0.27288 -0.20918 0.22762 -0.22139 116 16 H 1S 0.03014 0.03811 -0.13153 0.18326 -0.14520 117 2S 0.02852 0.12686 -0.22598 0.26217 -0.24859 118 3PX 0.18323 -0.07833 -0.20918 0.22139 -0.19703 119 3PY 0.27288 0.07833 0.20918 -0.22139 0.22762 120 3PZ -0.14359 -0.12779 0.20659 -0.25568 0.19981 121 17 P 1S 0.00000 0.00000 0.02212 0.00000 0.00000 122 2S 0.00000 0.00000 -0.15085 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.01673 0.00000 0.00000 0.00000 -0.02688 125 2PZ 0.00000 0.01673 0.00000 -0.02688 0.00000 126 3S 0.00000 0.00000 0.71741 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY -0.09906 0.00000 0.00000 0.00000 0.12491 129 3PZ 0.00000 -0.09906 0.00000 0.12491 0.00000 130 4S 0.00000 0.00000 1.34256 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.74813 0.00000 0.00000 0.00000 0.40656 133 4PZ 0.00000 0.74813 0.00000 0.40656 0.00000 134 5XX 0.00000 0.00000 -0.37837 0.00000 0.00000 135 5YY 0.00000 0.00000 -0.37837 0.00000 0.00000 136 5ZZ 0.00000 0.00000 -0.37837 0.00000 0.00000 137 5XY 0.00000 0.11321 0.00000 0.17197 0.00000 138 5XZ 0.11321 0.00000 0.00000 0.00000 0.17197 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 3.00641 3.22453 3.22453 3.22453 3.24322 1 1 C 1S -0.06499 0.00322 0.00322 0.00322 0.00000 2 2S 0.50565 -0.11191 -0.11191 -0.11191 0.00000 3 2PX 0.09781 0.18187 -0.36411 0.18187 -0.34957 4 2PY 0.12356 0.18187 0.18187 -0.36411 0.07153 5 2PZ 0.12356 -0.36411 0.18187 0.18187 0.27804 6 3S 0.43666 0.07688 0.07688 0.07688 0.00000 7 3PX 0.09883 0.08711 -0.30502 0.08711 -0.21171 8 3PY 0.19291 0.08711 0.08711 -0.30502 0.04332 9 3PZ 0.19291 -0.30502 0.08711 0.08711 0.16838 10 4XX -0.08756 0.02728 0.02286 0.02728 -0.00917 11 4YY -0.06152 0.02728 0.02728 0.02286 0.00188 12 4ZZ -0.06152 0.02286 0.02728 0.02728 0.00729 13 4XY -0.17571 0.49005 -0.22667 -0.22667 -0.36530 14 4XZ -0.17571 -0.22667 -0.22667 0.49005 -0.09399 15 4YZ -0.15024 -0.22667 0.49005 -0.22667 0.45928 16 2 H 1S -0.14520 -0.40295 0.19131 0.19131 0.28178 17 2S -0.24859 -0.26367 0.15229 0.15229 0.21689 18 3PX 0.22762 0.33202 -0.16372 -0.17687 -0.25425 19 3PY 0.19703 0.33202 -0.17687 -0.16372 -0.24984 20 3PZ -0.19981 -0.30662 0.17829 0.17829 0.24762 21 3 H 1S -0.18326 0.19131 -0.40295 0.19131 -0.35428 22 2S -0.26217 0.15229 -0.26367 0.15229 -0.27269 23 3PX -0.25568 0.17829 -0.30662 0.17829 -0.31133 24 3PY 0.22139 -0.17687 0.33202 -0.16372 0.31581 25 3PZ 0.22139 -0.16372 0.33202 -0.17687 0.31798 26 4 H 1S -0.14520 0.19131 0.19131 -0.40295 0.07250 27 2S -0.24859 0.15229 0.15229 -0.26367 0.05580 28 3PX 0.22762 -0.17687 -0.16372 0.33202 -0.06814 29 3PY -0.19981 0.17829 0.17829 -0.30662 0.06371 30 3PZ 0.19703 -0.16372 -0.17687 0.33202 -0.06156 31 5 C 1S 0.06499 0.00322 -0.00322 -0.00322 0.00000 32 2S -0.50565 -0.11191 0.11191 0.11191 0.00000 33 2PX 0.09781 -0.18187 -0.36411 0.18187 0.34957 34 2PY 0.12356 -0.18187 0.18187 -0.36411 -0.07153 35 2PZ -0.12356 -0.36411 -0.18187 -0.18187 0.27804 36 3S -0.43666 0.07688 -0.07688 -0.07688 0.00000 37 3PX 0.09883 -0.08711 -0.30502 0.08711 0.21171 38 3PY 0.19291 -0.08711 0.08711 -0.30502 -0.04332 39 3PZ -0.19291 -0.30502 -0.08711 -0.08711 0.16838 40 4XX 0.08756 0.02728 -0.02286 -0.02728 -0.00917 41 4YY 0.06152 0.02728 -0.02728 -0.02286 0.00188 42 4ZZ 0.06152 0.02286 -0.02728 -0.02728 0.00729 43 4XY 0.17571 0.49005 0.22667 0.22667 -0.36530 44 4XZ -0.17571 0.22667 -0.22667 0.49005 0.09399 45 4YZ -0.15024 0.22667 0.49005 -0.22667 -0.45928 46 6 H 1S 0.14520 0.19131 -0.19131 0.40295 0.07250 47 2S 0.24859 0.15229 -0.15229 0.26367 0.05580 48 3PX 0.22762 0.17687 -0.16372 0.33202 0.06814 49 3PY -0.19981 -0.17829 0.17829 -0.30662 -0.06371 50 3PZ -0.19703 -0.16372 0.17687 -0.33202 -0.06156 51 7 H 1S 0.14520 -0.40295 -0.19131 -0.19131 0.28178 52 2S 0.24859 -0.26367 -0.15229 -0.15229 0.21689 53 3PX 0.22762 -0.33202 -0.16372 -0.17687 0.25425 54 3PY 0.19703 -0.33202 -0.17687 -0.16372 0.24984 55 3PZ 0.19981 -0.30662 -0.17829 -0.17829 0.24762 56 8 H 1S 0.18326 0.19131 0.40295 -0.19131 -0.35428 57 2S 0.26217 0.15229 0.26367 -0.15229 -0.27269 58 3PX -0.25568 -0.17829 -0.30662 0.17829 0.31133 59 3PY 0.22139 0.17687 0.33202 -0.16372 -0.31581 60 3PZ -0.22139 -0.16372 -0.33202 0.17687 0.31798 61 9 C 1S -0.06499 -0.00322 0.00322 -0.00322 0.00000 62 2S 0.50565 0.11191 -0.11191 0.11191 0.00000 63 2PX 0.09781 -0.18187 -0.36411 -0.18187 -0.34957 64 2PY -0.12356 0.18187 -0.18187 -0.36411 -0.07153 65 2PZ -0.12356 -0.36411 -0.18187 0.18187 -0.27804 66 3S 0.43666 -0.07688 0.07688 -0.07688 0.00000 67 3PX 0.09883 -0.08711 -0.30502 -0.08711 -0.21171 68 3PY -0.19291 0.08711 -0.08711 -0.30502 -0.04332 69 3PZ -0.19291 -0.30502 -0.08711 0.08711 -0.16838 70 4XX -0.08756 -0.02728 0.02286 -0.02728 -0.00917 71 4YY -0.06152 -0.02728 0.02728 -0.02286 0.00188 72 4ZZ -0.06152 -0.02286 0.02728 -0.02728 0.00729 73 4XY 0.17571 0.49005 0.22667 -0.22667 0.36530 74 4XZ 0.17571 -0.22667 0.22667 0.49005 0.09399 75 4YZ -0.15024 0.22667 0.49005 0.22667 0.45928 76 10 H 1S -0.18326 -0.19131 -0.40295 -0.19131 -0.35428 77 2S -0.26217 -0.15229 -0.26367 -0.15229 -0.27269 78 3PX -0.25568 -0.17829 -0.30662 -0.17829 -0.31133 79 3PY -0.22139 -0.17687 -0.33202 -0.16372 -0.31581 80 3PZ -0.22139 -0.16372 -0.33202 -0.17687 -0.31798 81 11 H 1S -0.14520 -0.19131 0.19131 0.40295 0.07250 82 2S -0.24859 -0.15229 0.15229 0.26367 0.05580 83 3PX 0.22762 0.17687 -0.16372 -0.33202 -0.06814 84 3PY 0.19981 0.17829 -0.17829 -0.30662 -0.06371 85 3PZ -0.19703 -0.16372 0.17687 0.33202 0.06156 86 12 H 1S -0.14520 0.40295 0.19131 -0.19131 0.28178 87 2S -0.24859 0.26367 0.15229 -0.15229 0.21689 88 3PX 0.22762 -0.33202 -0.16372 0.17687 -0.25425 89 3PY -0.19703 0.33202 0.17687 -0.16372 0.24984 90 3PZ 0.19981 -0.30662 -0.17829 0.17829 -0.24762 91 13 C 1S 0.06499 -0.00322 -0.00322 0.00322 0.00000 92 2S -0.50565 0.11191 0.11191 -0.11191 0.00000 93 2PX 0.09781 0.18187 -0.36411 -0.18187 0.34957 94 2PY -0.12356 -0.18187 -0.18187 -0.36411 0.07153 95 2PZ 0.12356 -0.36411 0.18187 -0.18187 -0.27804 96 3S -0.43666 -0.07688 -0.07688 0.07688 0.00000 97 3PX 0.09883 0.08711 -0.30502 -0.08711 0.21171 98 3PY -0.19291 -0.08711 -0.08711 -0.30502 0.04332 99 3PZ 0.19291 -0.30502 0.08711 -0.08711 -0.16838 100 4XX 0.08756 -0.02728 -0.02286 0.02728 -0.00917 101 4YY 0.06152 -0.02728 -0.02728 0.02286 0.00188 102 4ZZ 0.06152 -0.02286 -0.02728 0.02728 0.00729 103 4XY -0.17571 0.49005 -0.22667 0.22667 0.36530 104 4XZ 0.17571 0.22667 0.22667 0.49005 -0.09399 105 4YZ -0.15024 -0.22667 0.49005 0.22667 -0.45928 106 14 H 1S 0.18326 -0.19131 0.40295 0.19131 -0.35428 107 2S 0.26217 -0.15229 0.26367 0.15229 -0.27269 108 3PX -0.25568 0.17829 -0.30662 -0.17829 0.31133 109 3PY -0.22139 0.17687 -0.33202 -0.16372 0.31581 110 3PZ 0.22139 -0.16372 0.33202 0.17687 -0.31798 111 15 H 1S 0.14520 -0.19131 -0.19131 -0.40295 0.07250 112 2S 0.24859 -0.15229 -0.15229 -0.26367 0.05580 113 3PX 0.22762 -0.17687 -0.16372 -0.33202 0.06814 114 3PY 0.19981 -0.17829 -0.17829 -0.30662 0.06371 115 3PZ 0.19703 -0.16372 -0.17687 -0.33202 0.06156 116 16 H 1S 0.14520 0.40295 -0.19131 0.19131 0.28178 117 2S 0.24859 0.26367 -0.15229 0.15229 0.21689 118 3PX 0.22762 0.33202 -0.16372 0.17687 0.25425 119 3PY -0.19703 -0.33202 0.17687 -0.16372 -0.24984 120 3PZ -0.19981 -0.30662 0.17829 -0.17829 -0.24762 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.02688 0.00000 0.00497 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00497 0.00000 125 2PZ 0.00000 0.00497 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.12491 0.00000 -0.01278 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.01278 0.00000 129 3PZ 0.00000 -0.01278 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.40656 0.00000 -0.01643 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.01643 0.00000 133 4PZ 0.00000 -0.01643 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.00279 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00057 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00222 137 5XY 0.00000 -0.08229 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 -0.08229 0.00000 139 5YZ 0.17197 0.00000 -0.08229 0.00000 0.00000 131 132 133 134 135 (E)--V (T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24322 3.25154 3.25154 3.25154 3.34979 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03105 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04356 3 2PX 0.11922 0.30077 0.30077 0.00000 -0.03756 4 2PY -0.36235 -0.30077 0.00000 0.30077 -0.03756 5 2PZ 0.24313 0.00000 -0.30077 -0.30077 -0.03756 6 3S 0.00000 0.00000 0.00000 0.00000 0.18736 7 3PX 0.07220 0.33890 0.33890 0.00000 -0.12785 8 3PY -0.21944 -0.33890 0.00000 0.33890 -0.12785 9 3PZ 0.14724 0.00000 -0.33890 -0.33890 -0.12785 10 4XX 0.00313 0.01155 0.01155 0.00000 -0.07280 11 4YY -0.00951 -0.01155 0.00000 0.01155 -0.07280 12 4ZZ 0.00638 0.00000 -0.01155 -0.01155 -0.07280 13 4XY -0.31943 0.00000 0.41113 0.41113 0.13842 14 4XZ 0.47607 0.41113 0.00000 -0.41113 0.13842 15 4YZ -0.15664 -0.41113 -0.41113 0.00000 0.13842 16 2 H 1S 0.24640 0.00000 -0.35348 -0.35348 0.06620 17 2S 0.18966 0.00000 -0.32951 -0.32951 0.04753 18 3PX -0.21788 -0.03364 0.27873 0.31078 -0.03049 19 3PY -0.22292 0.03364 0.31078 0.27873 -0.03049 20 3PZ 0.21653 0.00000 -0.28083 -0.28083 0.06693 21 3 H 1S 0.12083 0.35348 0.35348 0.00000 0.06620 22 2S 0.09300 0.32951 0.32951 0.00000 0.04753 23 3PX 0.10618 0.28083 0.28083 0.00000 0.06693 24 3PY -0.11125 -0.27873 -0.31078 -0.03364 -0.03049 25 3PZ -0.10491 -0.31078 -0.27873 0.03364 -0.03049 26 4 H 1S -0.36723 -0.35348 0.00000 0.35348 0.06620 27 2S -0.28266 -0.32951 0.00000 0.32951 0.04753 28 3PX 0.32783 0.27873 -0.03364 -0.31078 -0.03049 29 3PY -0.32271 -0.28083 0.00000 0.28083 0.06693 30 3PZ 0.32913 0.31078 0.03364 -0.27873 -0.03049 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03105 32 2S 0.00000 0.00000 0.00000 0.00000 -0.04356 33 2PX -0.11922 -0.30077 0.30077 0.00000 0.03756 34 2PY 0.36235 0.30077 0.00000 0.30077 0.03756 35 2PZ 0.24313 0.00000 0.30077 0.30077 -0.03756 36 3S 0.00000 0.00000 0.00000 0.00000 0.18736 37 3PX -0.07220 -0.33890 0.33890 0.00000 0.12785 38 3PY 0.21944 0.33890 0.00000 0.33890 0.12785 39 3PZ 0.14724 0.00000 0.33890 0.33890 -0.12785 40 4XX 0.00313 0.01155 -0.01155 0.00000 -0.07280 41 4YY -0.00951 -0.01155 0.00000 -0.01155 -0.07280 42 4ZZ 0.00638 0.00000 0.01155 0.01155 -0.07280 43 4XY -0.31943 0.00000 -0.41113 -0.41113 0.13842 44 4XZ -0.47607 -0.41113 0.00000 -0.41113 -0.13842 45 4YZ 0.15664 0.41113 -0.41113 0.00000 -0.13842 46 6 H 1S -0.36723 -0.35348 0.00000 -0.35348 0.06620 47 2S -0.28266 -0.32951 0.00000 -0.32951 0.04753 48 3PX -0.32783 -0.27873 -0.03364 -0.31078 0.03049 49 3PY 0.32271 0.28083 0.00000 0.28083 -0.06693 50 3PZ 0.32913 0.31078 -0.03364 0.27873 -0.03049 51 7 H 1S 0.24640 0.00000 0.35348 0.35348 0.06620 52 2S 0.18966 0.00000 0.32951 0.32951 0.04753 53 3PX 0.21788 0.03364 0.27873 0.31078 0.03049 54 3PY 0.22292 -0.03364 0.31078 0.27873 0.03049 55 3PZ 0.21653 0.00000 0.28083 0.28083 0.06693 56 8 H 1S 0.12083 0.35348 -0.35348 0.00000 0.06620 57 2S 0.09300 0.32951 -0.32951 0.00000 0.04753 58 3PX -0.10618 -0.28083 0.28083 0.00000 -0.06693 59 3PY 0.11125 0.27873 -0.31078 -0.03364 0.03049 60 3PZ -0.10491 -0.31078 0.27873 -0.03364 -0.03049 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03105 62 2S 0.00000 0.00000 0.00000 0.00000 -0.04356 63 2PX 0.11922 -0.30077 -0.30077 0.00000 -0.03756 64 2PY 0.36235 -0.30077 0.00000 -0.30077 0.03756 65 2PZ -0.24313 0.00000 -0.30077 0.30077 0.03756 66 3S 0.00000 0.00000 0.00000 0.00000 0.18736 67 3PX 0.07220 -0.33890 -0.33890 0.00000 -0.12785 68 3PY 0.21944 -0.33890 0.00000 -0.33890 0.12785 69 3PZ -0.14724 0.00000 -0.33890 0.33890 0.12785 70 4XX 0.00313 -0.01155 -0.01155 0.00000 -0.07280 71 4YY -0.00951 0.01155 0.00000 0.01155 -0.07280 72 4ZZ 0.00638 0.00000 0.01155 -0.01155 -0.07280 73 4XY 0.31943 0.00000 0.41113 -0.41113 -0.13842 74 4XZ -0.47607 0.41113 0.00000 0.41113 -0.13842 75 4YZ -0.15664 0.41113 0.41113 0.00000 0.13842 76 10 H 1S 0.12083 -0.35348 -0.35348 0.00000 0.06620 77 2S 0.09300 -0.32951 -0.32951 0.00000 0.04753 78 3PX 0.10618 -0.28083 -0.28083 0.00000 0.06693 79 3PY 0.11125 -0.27873 -0.31078 0.03364 0.03049 80 3PZ 0.10491 -0.31078 -0.27873 -0.03364 0.03049 81 11 H 1S -0.36723 0.35348 0.00000 0.35348 0.06620 82 2S -0.28266 0.32951 0.00000 0.32951 0.04753 83 3PX 0.32783 -0.27873 0.03364 -0.31078 -0.03049 84 3PY 0.32271 -0.28083 0.00000 -0.28083 -0.06693 85 3PZ -0.32913 0.31078 0.03364 0.27873 0.03049 86 12 H 1S 0.24640 0.00000 0.35348 -0.35348 0.06620 87 2S 0.18966 0.00000 0.32951 -0.32951 0.04753 88 3PX -0.21788 0.03364 -0.27873 0.31078 -0.03049 89 3PY 0.22292 0.03364 0.31078 -0.27873 0.03049 90 3PZ -0.21653 0.00000 -0.28083 0.28083 -0.06693 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03105 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04356 93 2PX -0.11922 0.30077 -0.30077 0.00000 0.03756 94 2PY -0.36235 0.30077 0.00000 -0.30077 -0.03756 95 2PZ -0.24313 0.00000 0.30077 -0.30077 0.03756 96 3S 0.00000 0.00000 0.00000 0.00000 0.18736 97 3PX -0.07220 0.33890 -0.33890 0.00000 0.12785 98 3PY -0.21944 0.33890 0.00000 -0.33890 -0.12785 99 3PZ -0.14724 0.00000 0.33890 -0.33890 0.12785 100 4XX 0.00313 -0.01155 0.01155 0.00000 -0.07280 101 4YY -0.00951 0.01155 0.00000 -0.01155 -0.07280 102 4ZZ 0.00638 0.00000 -0.01155 0.01155 -0.07280 103 4XY 0.31943 0.00000 -0.41113 0.41113 -0.13842 104 4XZ 0.47607 -0.41113 0.00000 0.41113 0.13842 105 4YZ 0.15664 -0.41113 0.41113 0.00000 -0.13842 106 14 H 1S 0.12083 -0.35348 0.35348 0.00000 0.06620 107 2S 0.09300 -0.32951 0.32951 0.00000 0.04753 108 3PX -0.10618 0.28083 -0.28083 0.00000 -0.06693 109 3PY -0.11125 0.27873 -0.31078 0.03364 -0.03049 110 3PZ 0.10491 -0.31078 0.27873 0.03364 0.03049 111 15 H 1S -0.36723 0.35348 0.00000 -0.35348 0.06620 112 2S -0.28266 0.32951 0.00000 -0.32951 0.04753 113 3PX -0.32783 0.27873 0.03364 -0.31078 0.03049 114 3PY -0.32271 0.28083 0.00000 -0.28083 0.06693 115 3PZ -0.32913 0.31078 -0.03364 -0.27873 0.03049 116 16 H 1S 0.24640 0.00000 -0.35348 0.35348 0.06620 117 2S 0.18966 0.00000 -0.32951 0.32951 0.04753 118 3PX 0.21788 -0.03364 -0.27873 0.31078 0.03049 119 3PY -0.22292 -0.03364 0.31078 -0.27873 -0.03049 120 3PZ -0.21653 0.00000 0.28083 -0.28083 -0.06693 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.16242 122 2S 0.00000 0.00000 0.00000 0.00000 -0.63316 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 7.05313 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 -1.27174 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 0.00095 0.00000 0.00000 0.00000 -2.98870 135 5YY -0.00290 0.00000 0.00000 0.00000 -2.98870 136 5ZZ 0.00194 0.00000 0.00000 0.00000 -2.98870 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 4.26245 4.27335 4.27335 4.27335 1 1 C 1S 0.25158 -0.24757 -0.24757 -0.24757 2 2S -1.25020 1.33652 1.33652 1.33652 3 2PX 0.04671 -0.03758 -0.03660 -0.03758 4 2PY 0.04671 -0.03758 -0.03758 -0.03660 5 2PZ 0.04671 -0.03660 -0.03758 -0.03758 6 3S -1.65808 1.23064 1.23064 1.23064 7 3PX 0.31604 -0.08435 -0.16336 -0.08435 8 3PY 0.31604 -0.08435 -0.08435 -0.16336 9 3PZ 0.31604 -0.16336 -0.08435 -0.08435 10 4XX 1.00819 -1.01256 -1.03222 -1.01256 11 4YY 1.00819 -1.01256 -1.01256 -1.03222 12 4ZZ 1.00819 -1.03222 -1.01256 -1.01256 13 4XY -0.08784 0.07994 0.06282 0.06282 14 4XZ -0.08784 0.06282 0.06282 0.07994 15 4YZ -0.08784 0.06282 0.07994 0.06282 16 2 H 1S -0.11551 0.12234 0.12968 0.12968 17 2S 0.01808 -0.26017 -0.07687 -0.07687 18 3PX 0.11686 -0.07190 -0.09684 -0.11946 19 3PY 0.11686 -0.07190 -0.11946 -0.09684 20 3PZ -0.10931 0.12109 0.11498 0.11498 21 3 H 1S -0.11551 0.12968 0.12234 0.12968 22 2S 0.01808 -0.07687 -0.26017 -0.07687 23 3PX -0.10931 0.11498 0.12109 0.11498 24 3PY 0.11686 -0.11946 -0.07190 -0.09684 25 3PZ 0.11686 -0.09684 -0.07190 -0.11946 26 4 H 1S -0.11551 0.12968 0.12968 0.12234 27 2S 0.01808 -0.07687 -0.07687 -0.26017 28 3PX 0.11686 -0.11946 -0.09684 -0.07190 29 3PY -0.10931 0.11498 0.11498 0.12109 30 3PZ 0.11686 -0.09684 -0.11946 -0.07190 31 5 C 1S 0.25158 -0.24757 0.24757 0.24757 32 2S -1.25020 1.33652 -1.33652 -1.33652 33 2PX -0.04671 0.03758 -0.03660 -0.03758 34 2PY -0.04671 0.03758 -0.03758 -0.03660 35 2PZ 0.04671 -0.03660 0.03758 0.03758 36 3S -1.65808 1.23064 -1.23064 -1.23064 37 3PX -0.31604 0.08435 -0.16336 -0.08435 38 3PY -0.31604 0.08435 -0.08435 -0.16336 39 3PZ 0.31604 -0.16336 0.08435 0.08435 40 4XX 1.00819 -1.01256 1.03222 1.01256 41 4YY 1.00819 -1.01256 1.01256 1.03222 42 4ZZ 1.00819 -1.03222 1.01256 1.01256 43 4XY -0.08784 0.07994 -0.06282 -0.06282 44 4XZ 0.08784 -0.06282 0.06282 0.07994 45 4YZ 0.08784 -0.06282 0.07994 0.06282 46 6 H 1S -0.11551 0.12968 -0.12968 -0.12234 47 2S 0.01808 -0.07687 0.07687 0.26017 48 3PX -0.11686 0.11946 -0.09684 -0.07190 49 3PY 0.10931 -0.11498 0.11498 0.12109 50 3PZ 0.11686 -0.09684 0.11946 0.07190 51 7 H 1S -0.11551 0.12234 -0.12968 -0.12968 52 2S 0.01808 -0.26017 0.07687 0.07687 53 3PX -0.11686 0.07190 -0.09684 -0.11946 54 3PY -0.11686 0.07190 -0.11946 -0.09684 55 3PZ -0.10931 0.12109 -0.11498 -0.11498 56 8 H 1S -0.11551 0.12968 -0.12234 -0.12968 57 2S 0.01808 -0.07687 0.26017 0.07687 58 3PX 0.10931 -0.11498 0.12109 0.11498 59 3PY -0.11686 0.11946 -0.07190 -0.09684 60 3PZ 0.11686 -0.09684 0.07190 0.11946 61 9 C 1S 0.25158 0.24757 -0.24757 0.24757 62 2S -1.25020 -1.33652 1.33652 -1.33652 63 2PX 0.04671 0.03758 -0.03660 0.03758 64 2PY -0.04671 -0.03758 0.03758 -0.03660 65 2PZ -0.04671 -0.03660 0.03758 -0.03758 66 3S -1.65808 -1.23064 1.23064 -1.23064 67 3PX 0.31604 0.08435 -0.16336 0.08435 68 3PY -0.31604 -0.08435 0.08435 -0.16336 69 3PZ -0.31604 -0.16336 0.08435 -0.08435 70 4XX 1.00819 1.01256 -1.03222 1.01256 71 4YY 1.00819 1.01256 -1.01256 1.03222 72 4ZZ 1.00819 1.03222 -1.01256 1.01256 73 4XY 0.08784 0.07994 -0.06282 0.06282 74 4XZ 0.08784 0.06282 -0.06282 0.07994 75 4YZ -0.08784 -0.06282 0.07994 -0.06282 76 10 H 1S -0.11551 -0.12968 0.12234 -0.12968 77 2S 0.01808 0.07687 -0.26017 0.07687 78 3PX -0.10931 -0.11498 0.12109 -0.11498 79 3PY -0.11686 -0.11946 0.07190 -0.09684 80 3PZ -0.11686 -0.09684 0.07190 -0.11946 81 11 H 1S -0.11551 -0.12968 0.12968 -0.12234 82 2S 0.01808 0.07687 -0.07687 0.26017 83 3PX 0.11686 0.11946 -0.09684 0.07190 84 3PY 0.10931 0.11498 -0.11498 0.12109 85 3PZ -0.11686 -0.09684 0.11946 -0.07190 86 12 H 1S -0.11551 -0.12234 0.12968 -0.12968 87 2S 0.01808 0.26017 -0.07687 0.07687 88 3PX 0.11686 0.07190 -0.09684 0.11946 89 3PY -0.11686 -0.07190 0.11946 -0.09684 90 3PZ 0.10931 0.12109 -0.11498 0.11498 91 13 C 1S 0.25158 0.24757 0.24757 -0.24757 92 2S -1.25020 -1.33652 -1.33652 1.33652 93 2PX -0.04671 -0.03758 -0.03660 0.03758 94 2PY 0.04671 0.03758 0.03758 -0.03660 95 2PZ -0.04671 -0.03660 -0.03758 0.03758 96 3S -1.65808 -1.23064 -1.23064 1.23064 97 3PX -0.31604 -0.08435 -0.16336 0.08435 98 3PY 0.31604 0.08435 0.08435 -0.16336 99 3PZ -0.31604 -0.16336 -0.08435 0.08435 100 4XX 1.00819 1.01256 1.03222 -1.01256 101 4YY 1.00819 1.01256 1.01256 -1.03222 102 4ZZ 1.00819 1.03222 1.01256 -1.01256 103 4XY 0.08784 0.07994 0.06282 -0.06282 104 4XZ -0.08784 -0.06282 -0.06282 0.07994 105 4YZ 0.08784 0.06282 0.07994 -0.06282 106 14 H 1S -0.11551 -0.12968 -0.12234 0.12968 107 2S 0.01808 0.07687 0.26017 -0.07687 108 3PX 0.10931 0.11498 0.12109 -0.11498 109 3PY 0.11686 0.11946 0.07190 -0.09684 110 3PZ -0.11686 -0.09684 -0.07190 0.11946 111 15 H 1S -0.11551 -0.12968 -0.12968 0.12234 112 2S 0.01808 0.07687 0.07687 -0.26017 113 3PX -0.11686 -0.11946 -0.09684 0.07190 114 3PY -0.10931 -0.11498 -0.11498 0.12109 115 3PZ -0.11686 -0.09684 -0.11946 0.07190 116 16 H 1S -0.11551 -0.12234 -0.12968 0.12968 117 2S 0.01808 0.26017 0.07687 -0.07687 118 3PX -0.11686 -0.07190 -0.09684 0.11946 119 3PY 0.11686 0.07190 0.11946 -0.09684 120 3PZ 0.10931 0.12109 0.11498 -0.11498 121 17 P 1S 0.01511 0.00000 0.00000 0.00000 122 2S -0.15072 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.01421 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.01421 125 2PZ 0.00000 -0.01421 0.00000 0.00000 126 3S 0.62342 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.10026 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.10026 129 3PZ 0.00000 -0.10026 0.00000 0.00000 130 4S 3.34373 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.54344 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.54344 133 4PZ 0.00000 -0.54344 0.00000 0.00000 134 5XX -0.41836 0.00000 0.00000 0.00000 135 5YY -0.41836 0.00000 0.00000 0.00000 136 5ZZ -0.41836 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00088 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00088 139 5YZ 0.00000 0.00000 0.00088 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.05465 0.30133 3 2PX -0.00425 0.00789 0.39847 4 2PY -0.00425 0.00789 -0.01576 0.39847 5 2PZ -0.00425 0.00789 -0.01576 -0.01576 0.39847 6 3S -0.18914 0.29760 -0.01081 -0.01081 -0.01081 7 3PX 0.00697 -0.00829 0.18840 -0.01039 -0.01039 8 3PY 0.00697 -0.00829 -0.01039 0.18840 -0.01039 9 3PZ 0.00697 -0.00829 -0.01039 -0.01039 0.18840 10 4XX -0.01492 -0.00666 -0.00489 0.00103 0.00103 11 4YY -0.01492 -0.00666 0.00103 -0.00489 0.00103 12 4ZZ -0.01492 -0.00666 0.00103 0.00103 -0.00489 13 4XY -0.00043 0.00016 0.00024 0.00024 -0.01793 14 4XZ -0.00043 0.00016 0.00024 -0.01793 0.00024 15 4YZ -0.00043 0.00016 -0.01793 0.00024 0.00024 16 2 H 1S -0.05685 0.10898 0.15168 0.15168 -0.15429 17 2S -0.01377 0.03383 0.11352 0.11352 -0.10372 18 3PX 0.00343 -0.00613 0.00191 -0.00534 0.00532 19 3PY 0.00343 -0.00613 -0.00534 0.00191 0.00532 20 3PZ -0.00333 0.00575 0.00458 0.00458 0.00377 21 3 H 1S -0.05685 0.10898 -0.15429 0.15168 0.15168 22 2S -0.01377 0.03383 -0.10372 0.11352 0.11352 23 3PX -0.00333 0.00575 0.00377 0.00458 0.00458 24 3PY 0.00343 -0.00613 0.00532 0.00191 -0.00534 25 3PZ 0.00343 -0.00613 0.00532 -0.00534 0.00191 26 4 H 1S -0.05685 0.10898 0.15168 -0.15429 0.15168 27 2S -0.01377 0.03383 0.11352 -0.10372 0.11352 28 3PX 0.00343 -0.00613 0.00191 0.00532 -0.00534 29 3PY -0.00333 0.00575 0.00458 0.00377 0.00458 30 3PZ 0.00343 -0.00613 -0.00534 0.00532 0.00191 31 5 C 1S -0.00212 0.00488 -0.00920 -0.00920 0.00107 32 2S 0.00488 -0.00949 0.01744 0.01744 0.00149 33 2PX 0.00920 -0.01744 0.02824 0.03833 0.00798 34 2PY 0.00920 -0.01744 0.03833 0.02824 0.00798 35 2PZ 0.00107 0.00149 -0.00798 -0.00798 -0.00246 36 3S 0.00375 -0.01094 0.04898 0.04898 -0.03183 37 3PX 0.00310 -0.00738 0.01007 0.03859 -0.00203 38 3PY 0.00310 -0.00738 0.03859 0.01007 -0.00203 39 3PZ 0.00255 -0.00115 -0.01401 -0.01401 0.00893 40 4XX -0.00031 0.00052 -0.00143 -0.00168 -0.00010 41 4YY -0.00031 0.00052 -0.00168 -0.00143 -0.00010 42 4ZZ -0.00005 0.00014 0.00101 0.00101 0.00149 43 4XY -0.00068 0.00091 -0.00251 -0.00251 -0.00121 44 4XZ -0.00048 0.00104 -0.00213 -0.00206 -0.00019 45 4YZ -0.00048 0.00104 -0.00206 -0.00213 -0.00019 46 6 H 1S 0.00239 -0.00332 0.00885 0.00382 0.00121 47 2S -0.00116 0.00104 0.00327 0.01073 0.00153 48 3PX 0.00004 -0.00024 0.00049 0.00082 0.00029 49 3PY 0.00003 -0.00011 -0.00003 0.00040 0.00051 50 3PZ -0.00004 0.00019 -0.00028 -0.00033 0.00004 51 7 H 1S -0.00687 0.01145 -0.02302 -0.02302 -0.00746 52 2S -0.00593 0.01103 -0.03103 -0.03103 -0.01121 53 3PX 0.00016 -0.00026 0.00063 0.00048 0.00021 54 3PY 0.00016 -0.00026 0.00048 0.00063 0.00021 55 3PZ -0.00023 0.00039 -0.00090 -0.00090 -0.00067 56 8 H 1S 0.00239 -0.00332 0.00382 0.00885 0.00121 57 2S -0.00116 0.00104 0.01073 0.00327 0.00153 58 3PX 0.00003 -0.00011 0.00040 -0.00003 0.00051 59 3PY 0.00004 -0.00024 0.00082 0.00049 0.00029 60 3PZ -0.00004 0.00019 -0.00033 -0.00028 0.00004 61 9 C 1S -0.00212 0.00488 0.00107 -0.00920 -0.00920 62 2S 0.00488 -0.00949 0.00149 0.01744 0.01744 63 2PX 0.00107 0.00149 -0.00246 -0.00798 -0.00798 64 2PY 0.00920 -0.01744 0.00798 0.02824 0.03833 65 2PZ 0.00920 -0.01744 0.00798 0.03833 0.02824 66 3S 0.00375 -0.01094 -0.03183 0.04898 0.04898 67 3PX 0.00255 -0.00115 0.00893 -0.01401 -0.01401 68 3PY 0.00310 -0.00738 -0.00203 0.01007 0.03859 69 3PZ 0.00310 -0.00738 -0.00203 0.03859 0.01007 70 4XX -0.00005 0.00014 0.00149 0.00101 0.00101 71 4YY -0.00031 0.00052 -0.00010 -0.00143 -0.00168 72 4ZZ -0.00031 0.00052 -0.00010 -0.00168 -0.00143 73 4XY -0.00048 0.00104 -0.00019 -0.00213 -0.00206 74 4XZ -0.00048 0.00104 -0.00019 -0.00206 -0.00213 75 4YZ -0.00068 0.00091 -0.00121 -0.00251 -0.00251 76 10 H 1S -0.00687 0.01145 -0.00746 -0.02302 -0.02302 77 2S -0.00593 0.01103 -0.01121 -0.03103 -0.03103 78 3PX -0.00023 0.00039 -0.00067 -0.00090 -0.00090 79 3PY 0.00016 -0.00026 0.00021 0.00063 0.00048 80 3PZ 0.00016 -0.00026 0.00021 0.00048 0.00063 81 11 H 1S 0.00239 -0.00332 0.00121 0.00382 0.00885 82 2S -0.00116 0.00104 0.00153 0.01073 0.00327 83 3PX -0.00004 0.00019 0.00004 -0.00033 -0.00028 84 3PY 0.00003 -0.00011 0.00051 0.00040 -0.00003 85 3PZ 0.00004 -0.00024 0.00029 0.00082 0.00049 86 12 H 1S 0.00239 -0.00332 0.00121 0.00885 0.00382 87 2S -0.00116 0.00104 0.00153 0.00327 0.01073 88 3PX -0.00004 0.00019 0.00004 -0.00028 -0.00033 89 3PY 0.00004 -0.00024 0.00029 0.00049 0.00082 90 3PZ 0.00003 -0.00011 0.00051 -0.00003 0.00040 91 13 C 1S -0.00212 0.00488 -0.00920 0.00107 -0.00920 92 2S 0.00488 -0.00949 0.01744 0.00149 0.01744 93 2PX 0.00920 -0.01744 0.02824 0.00798 0.03833 94 2PY 0.00107 0.00149 -0.00798 -0.00246 -0.00798 95 2PZ 0.00920 -0.01744 0.03833 0.00798 0.02824 96 3S 0.00375 -0.01094 0.04898 -0.03183 0.04898 97 3PX 0.00310 -0.00738 0.01007 -0.00203 0.03859 98 3PY 0.00255 -0.00115 -0.01401 0.00893 -0.01401 99 3PZ 0.00310 -0.00738 0.03859 -0.00203 0.01007 100 4XX -0.00031 0.00052 -0.00143 -0.00010 -0.00168 101 4YY -0.00005 0.00014 0.00101 0.00149 0.00101 102 4ZZ -0.00031 0.00052 -0.00168 -0.00010 -0.00143 103 4XY -0.00048 0.00104 -0.00213 -0.00019 -0.00206 104 4XZ -0.00068 0.00091 -0.00251 -0.00121 -0.00251 105 4YZ -0.00048 0.00104 -0.00206 -0.00019 -0.00213 106 14 H 1S 0.00239 -0.00332 0.00382 0.00121 0.00885 107 2S -0.00116 0.00104 0.01073 0.00153 0.00327 108 3PX 0.00003 -0.00011 0.00040 0.00051 -0.00003 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 0.01145 -0.02302 -0.00746 -0.02302 112 2S -0.00593 0.01103 -0.03103 -0.01121 -0.03103 113 3PX 0.00016 -0.00026 0.00063 0.00021 0.00048 114 3PY -0.00023 0.00039 -0.00090 -0.00067 -0.00090 115 3PZ 0.00016 -0.00026 0.00048 0.00021 0.00063 116 16 H 1S 0.00239 -0.00332 0.00885 0.00121 0.00382 117 2S -0.00116 0.00104 0.00327 0.00153 0.01073 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 -0.00003 0.00051 0.00040 121 17 P 1S -0.00233 0.00377 -0.01137 -0.01137 -0.01137 122 2S 0.01051 -0.01726 0.05049 0.05049 0.05049 123 2PX 0.01475 -0.02772 0.04050 0.05163 0.05163 124 2PY 0.01475 -0.02772 0.05163 0.04050 0.05163 125 2PZ 0.01475 -0.02772 0.05163 0.05163 0.04050 126 3S -0.01630 0.02112 -0.11120 -0.11120 -0.11120 127 3PX -0.03311 0.06581 -0.11015 -0.13035 -0.13035 128 3PY -0.03311 0.06581 -0.13035 -0.11015 -0.13035 129 3PZ -0.03311 0.06581 -0.13035 -0.13035 -0.11015 130 4S 0.03149 -0.03141 -0.03786 -0.03786 -0.03786 131 4PX 0.00688 -0.00707 0.02340 -0.04041 -0.04041 132 4PY 0.00688 -0.00707 -0.04041 0.02340 -0.04041 133 4PZ 0.00688 -0.00707 -0.04041 -0.04041 0.02340 134 5XX -0.00077 0.00111 0.02047 -0.00833 -0.00833 135 5YY -0.00077 0.00111 -0.00833 0.02047 -0.00833 136 5ZZ -0.00077 0.00111 -0.00833 -0.00833 0.02047 137 5XY -0.00896 0.01710 -0.00991 -0.00991 -0.03530 138 5XZ -0.00896 0.01710 -0.00991 -0.03530 -0.00991 139 5YZ -0.00896 0.01710 -0.03530 -0.00991 -0.00991 6 7 8 9 10 6 3S 0.32710 7 3PX -0.02309 0.09282 8 3PY -0.02309 -0.00477 0.09282 9 3PZ -0.02309 -0.00477 -0.00477 0.09282 10 4XX -0.00574 -0.00197 0.00081 0.00081 0.00038 11 4YY -0.00574 0.00081 -0.00197 0.00081 0.00024 12 4ZZ -0.00574 0.00081 0.00081 -0.00197 0.00024 13 4XY 0.00089 0.00031 0.00031 -0.00840 -0.00002 14 4XZ 0.00089 0.00031 -0.00840 0.00031 -0.00002 15 4YZ 0.00089 -0.00840 0.00031 0.00031 0.00018 16 2 H 1S 0.10276 0.06733 0.06733 -0.07936 -0.00381 17 2S 0.02820 0.05179 0.05179 -0.05144 -0.00186 18 3PX -0.00630 0.00115 -0.00231 0.00276 0.00010 19 3PY -0.00630 -0.00231 0.00115 0.00276 0.00020 20 3PZ 0.00533 0.00186 0.00186 0.00143 -0.00014 21 3 H 1S 0.10276 -0.07936 0.06733 0.06733 0.00038 22 2S 0.02820 -0.05144 0.05179 0.05179 0.00087 23 3PX 0.00533 0.00143 0.00186 0.00186 -0.00014 24 3PY -0.00630 0.00276 0.00115 -0.00231 0.00004 25 3PZ -0.00630 0.00276 -0.00231 0.00115 0.00004 26 4 H 1S 0.10276 0.06733 -0.07936 0.06733 -0.00381 27 2S 0.02820 0.05179 -0.05144 0.05179 -0.00186 28 3PX -0.00630 0.00115 0.00276 -0.00231 0.00010 29 3PY 0.00533 0.00186 0.00143 0.00186 -0.00014 30 3PZ -0.00630 -0.00231 0.00276 0.00115 0.00020 31 5 C 1S 0.00375 -0.00310 -0.00310 0.00255 -0.00031 32 2S -0.01094 0.00738 0.00738 -0.00115 0.00052 33 2PX -0.04898 0.01007 0.03859 0.01401 0.00143 34 2PY -0.04898 0.03859 0.01007 0.01401 0.00168 35 2PZ -0.03183 0.00203 0.00203 0.00893 -0.00010 36 3S -0.01950 0.02191 0.02191 -0.01247 0.00033 37 3PX -0.02191 0.00184 0.02684 0.00460 0.00075 38 3PY -0.02191 0.02684 0.00184 0.00460 0.00045 39 3PZ -0.01247 -0.00460 -0.00460 0.00851 0.00005 40 4XX 0.00033 -0.00075 -0.00045 0.00005 -0.00002 41 4YY 0.00033 -0.00045 -0.00075 0.00005 0.00004 42 4ZZ 0.00066 0.00037 0.00037 0.00048 -0.00003 43 4XY 0.00251 -0.00140 -0.00140 -0.00089 0.00002 44 4XZ 0.00265 -0.00195 -0.00100 -0.00061 -0.00006 45 4YZ 0.00265 -0.00100 -0.00195 -0.00061 -0.00009 46 6 H 1S -0.01645 0.01464 -0.00495 0.00349 0.00015 47 2S -0.00901 0.00887 0.00068 0.00284 -0.00013 48 3PX -0.00130 0.00056 0.00051 0.00041 0.00005 49 3PY -0.00034 0.00011 0.00034 0.00034 0.00004 50 3PZ 0.00005 -0.00041 0.00020 0.00012 -0.00002 51 7 H 1S 0.04772 -0.01993 -0.01993 -0.01548 -0.00091 52 2S 0.04007 -0.02184 -0.02184 -0.01337 -0.00072 53 3PX 0.00043 -0.00009 0.00026 -0.00016 0.00000 54 3PY 0.00043 0.00026 -0.00009 -0.00016 0.00000 55 3PZ 0.00069 -0.00056 -0.00056 -0.00044 -0.00003 56 8 H 1S -0.01645 -0.00495 0.01464 0.00349 0.00008 57 2S -0.00901 0.00068 0.00887 0.00284 -0.00012 58 3PX -0.00034 0.00034 0.00011 0.00034 0.00002 59 3PY -0.00130 0.00051 0.00056 0.00041 0.00003 60 3PZ 0.00005 0.00020 -0.00041 0.00012 0.00000 61 9 C 1S 0.00375 0.00255 -0.00310 -0.00310 -0.00005 62 2S -0.01094 -0.00115 0.00738 0.00738 0.00014 63 2PX -0.03183 0.00893 0.00203 0.00203 0.00149 64 2PY -0.04898 0.01401 0.01007 0.03859 -0.00101 65 2PZ -0.04898 0.01401 0.03859 0.01007 -0.00101 66 3S -0.01950 -0.01247 0.02191 0.02191 0.00066 67 3PX -0.01247 0.00851 -0.00460 -0.00460 0.00048 68 3PY -0.02191 0.00460 0.00184 0.02684 -0.00037 69 3PZ -0.02191 0.00460 0.02684 0.00184 -0.00037 70 4XX 0.00066 0.00048 0.00037 0.00037 -0.00001 71 4YY 0.00033 0.00005 -0.00075 -0.00045 -0.00003 72 4ZZ 0.00033 0.00005 -0.00045 -0.00075 -0.00003 73 4XY 0.00265 -0.00061 -0.00195 -0.00100 0.00002 74 4XZ 0.00265 -0.00061 -0.00100 -0.00195 0.00002 75 4YZ 0.00251 -0.00089 -0.00140 -0.00140 -0.00009 76 10 H 1S 0.04772 -0.01548 -0.01993 -0.01993 0.00017 77 2S 0.04007 -0.01337 -0.02184 -0.02184 0.00009 78 3PX 0.00069 -0.00044 -0.00056 -0.00056 0.00005 79 3PY 0.00043 -0.00016 -0.00009 0.00026 -0.00001 80 3PZ 0.00043 -0.00016 0.00026 -0.00009 -0.00001 81 11 H 1S -0.01645 0.00349 -0.00495 0.01464 0.00065 82 2S -0.00901 0.00284 0.00068 0.00887 0.00056 83 3PX 0.00005 0.00012 0.00020 -0.00041 0.00001 84 3PY -0.00034 0.00034 0.00034 0.00011 -0.00005 85 3PZ -0.00130 0.00041 0.00051 0.00056 -0.00001 86 12 H 1S -0.01645 0.00349 0.01464 -0.00495 0.00065 87 2S -0.00901 0.00284 0.00887 0.00068 0.00056 88 3PX 0.00005 0.00012 -0.00041 0.00020 0.00001 89 3PY -0.00130 0.00041 0.00056 0.00051 -0.00001 90 3PZ -0.00034 0.00034 0.00011 0.00034 -0.00005 91 13 C 1S 0.00375 -0.00310 0.00255 -0.00310 -0.00031 92 2S -0.01094 0.00738 -0.00115 0.00738 0.00052 93 2PX -0.04898 0.01007 0.01401 0.03859 0.00143 94 2PY -0.03183 0.00203 0.00893 0.00203 -0.00010 95 2PZ -0.04898 0.03859 0.01401 0.01007 0.00168 96 3S -0.01950 0.02191 -0.01247 0.02191 0.00033 97 3PX -0.02191 0.00184 0.00460 0.02684 0.00075 98 3PY -0.01247 -0.00460 0.00851 -0.00460 0.00005 99 3PZ -0.02191 0.02684 0.00460 0.00184 0.00045 100 4XX 0.00033 -0.00075 0.00005 -0.00045 -0.00002 101 4YY 0.00066 0.00037 0.00048 0.00037 -0.00003 102 4ZZ 0.00033 -0.00045 0.00005 -0.00075 0.00004 103 4XY 0.00265 -0.00195 -0.00061 -0.00100 -0.00006 104 4XZ 0.00251 -0.00140 -0.00089 -0.00140 0.00002 105 4YZ 0.00265 -0.00100 -0.00061 -0.00195 -0.00009 106 14 H 1S -0.01645 -0.00495 0.00349 0.01464 0.00008 107 2S -0.00901 0.00068 0.00284 0.00887 -0.00012 108 3PX -0.00034 0.00034 0.00034 0.00011 0.00002 109 3PY 0.00005 0.00020 0.00012 -0.00041 0.00000 110 3PZ -0.00130 0.00051 0.00041 0.00056 0.00003 111 15 H 1S 0.04772 -0.01993 -0.01548 -0.01993 -0.00091 112 2S 0.04007 -0.02184 -0.01337 -0.02184 -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 -0.01645 0.01464 0.00349 -0.00495 0.00015 117 2S -0.00901 0.00887 0.00284 0.00068 -0.00013 118 3PX -0.00130 0.00056 0.00041 0.00051 0.00005 119 3PY 0.00005 -0.00041 0.00012 0.00020 -0.00002 120 3PZ -0.00034 0.00011 0.00034 0.00034 0.00004 121 17 P 1S 0.00356 -0.00292 -0.00292 -0.00292 0.00014 122 2S -0.01013 0.01382 0.01382 0.01382 -0.00096 123 2PX -0.03934 0.02104 0.02417 0.02417 0.00190 124 2PY -0.03934 0.02417 0.02104 0.02417 -0.00105 125 2PZ -0.03934 0.02417 0.02417 0.02104 -0.00105 126 3S -0.00087 -0.03385 -0.03385 -0.03385 0.00188 127 3PX 0.07885 -0.05643 -0.06020 -0.06020 -0.00399 128 3PY 0.07885 -0.06020 -0.05643 -0.06020 0.00119 129 3PZ 0.07885 -0.06020 -0.06020 -0.05643 0.00119 130 4S -0.03848 -0.01020 -0.01020 -0.01020 0.00105 131 4PX -0.01777 0.01111 -0.01353 -0.01353 -0.00085 132 4PY -0.01777 -0.01353 0.01111 -0.01353 0.00107 133 4PZ -0.01777 -0.01353 -0.01353 0.01111 0.00107 134 5XX 0.00139 0.01154 -0.00521 -0.00521 -0.00034 135 5YY 0.00139 -0.00521 0.01154 -0.00521 0.00012 136 5ZZ 0.00139 -0.00521 -0.00521 0.01154 0.00012 137 5XY 0.02500 -0.00696 -0.00696 -0.01764 -0.00023 138 5XZ 0.02500 -0.00696 -0.01764 -0.00696 -0.00023 139 5YZ 0.02500 -0.01764 -0.00696 -0.00696 -0.00048 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00024 0.00038 13 4XY -0.00002 0.00018 0.00087 14 4XZ 0.00018 -0.00002 0.00001 0.00087 15 4YZ -0.00002 -0.00002 0.00001 0.00001 0.00087 16 2 H 1S -0.00381 0.00038 0.00692 -0.00670 -0.00670 17 2S -0.00186 0.00087 0.00476 -0.00522 -0.00522 18 3PX 0.00020 0.00004 -0.00024 0.00022 -0.00010 19 3PY 0.00010 0.00004 -0.00024 -0.00010 0.00022 20 3PZ -0.00014 -0.00014 -0.00016 -0.00021 -0.00021 21 3 H 1S -0.00381 -0.00381 -0.00670 -0.00670 0.00692 22 2S -0.00186 -0.00186 -0.00522 -0.00522 0.00476 23 3PX -0.00014 -0.00014 -0.00021 -0.00021 -0.00016 24 3PY 0.00010 0.00020 0.00022 -0.00010 -0.00024 25 3PZ 0.00020 0.00010 -0.00010 0.00022 -0.00024 26 4 H 1S 0.00038 -0.00381 -0.00670 0.00692 -0.00670 27 2S 0.00087 -0.00186 -0.00522 0.00476 -0.00522 28 3PX 0.00004 0.00020 0.00022 -0.00024 -0.00010 29 3PY -0.00014 -0.00014 -0.00021 -0.00016 -0.00021 30 3PZ 0.00004 0.00010 -0.00010 -0.00024 0.00022 31 5 C 1S -0.00031 -0.00005 -0.00068 0.00048 0.00048 32 2S 0.00052 0.00014 0.00091 -0.00104 -0.00104 33 2PX 0.00168 -0.00101 0.00251 -0.00213 -0.00206 34 2PY 0.00143 -0.00101 0.00251 -0.00206 -0.00213 35 2PZ -0.00010 0.00149 -0.00121 0.00019 0.00019 36 3S 0.00033 0.00066 0.00251 -0.00265 -0.00265 37 3PX 0.00045 -0.00037 0.00140 -0.00195 -0.00100 38 3PY 0.00075 -0.00037 0.00140 -0.00100 -0.00195 39 3PZ 0.00005 0.00048 -0.00089 0.00061 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 0.00142 0.00142 52 2S -0.00072 0.00009 -0.00061 0.00168 0.00168 53 3PX 0.00000 -0.00001 0.00001 -0.00002 -0.00003 54 3PY 0.00000 -0.00001 0.00001 -0.00003 -0.00002 55 3PZ -0.00003 0.00005 -0.00003 0.00005 0.00005 56 8 H 1S 0.00015 0.00065 -0.00024 -0.00031 -0.00052 57 2S -0.00013 0.00056 -0.00052 0.00010 -0.00073 58 3PX 0.00004 -0.00005 0.00004 -0.00001 -0.00002 59 3PY 0.00005 -0.00001 0.00005 -0.00004 -0.00005 60 3PZ -0.00002 0.00001 -0.00003 0.00002 0.00002 61 9 C 1S -0.00031 -0.00031 0.00048 0.00048 -0.00068 62 2S 0.00052 0.00052 -0.00104 -0.00104 0.00091 63 2PX -0.00010 -0.00010 0.00019 0.00019 -0.00121 64 2PY 0.00143 0.00168 -0.00213 -0.00206 0.00251 65 2PZ 0.00168 0.00143 -0.00206 -0.00213 0.00251 66 3S 0.00033 0.00033 -0.00265 -0.00265 0.00251 67 3PX 0.00005 0.00005 0.00061 0.00061 -0.00089 68 3PY 0.00075 0.00045 -0.00195 -0.00100 0.00140 69 3PZ 0.00045 0.00075 -0.00100 -0.00195 0.00140 70 4XX -0.00003 -0.00003 -0.00002 -0.00002 -0.00009 71 4YY -0.00002 0.00004 0.00006 0.00009 0.00002 72 4ZZ 0.00004 -0.00002 0.00009 0.00006 0.00002 73 4XY -0.00006 -0.00009 0.00013 0.00006 -0.00013 74 4XZ -0.00009 -0.00006 0.00006 0.00013 -0.00013 75 4YZ 0.00002 0.00002 0.00013 0.00013 0.00015 76 10 H 1S -0.00091 -0.00091 0.00142 0.00142 -0.00093 77 2S -0.00072 -0.00072 0.00168 0.00168 -0.00061 78 3PX -0.00003 -0.00003 0.00005 0.00005 -0.00003 79 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00001 80 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00001 81 11 H 1S 0.00008 0.00015 -0.00031 -0.00052 -0.00024 82 2S -0.00012 -0.00013 0.00010 -0.00073 -0.00052 83 3PX 0.00000 -0.00002 0.00002 0.00002 -0.00003 84 3PY 0.00002 0.00004 -0.00001 -0.00002 0.00004 85 3PZ 0.00003 0.00005 -0.00004 -0.00005 0.00005 86 12 H 1S 0.00015 0.00008 -0.00052 -0.00031 -0.00024 87 2S -0.00013 -0.00012 -0.00073 0.00010 -0.00052 88 3PX -0.00002 0.00000 0.00002 0.00002 -0.00003 89 3PY 0.00005 0.00003 -0.00005 -0.00004 0.00005 90 3PZ 0.00004 0.00002 -0.00002 -0.00001 0.00004 91 13 C 1S -0.00005 -0.00031 0.00048 -0.00068 0.00048 92 2S 0.00014 0.00052 -0.00104 0.00091 -0.00104 93 2PX -0.00101 0.00168 -0.00213 0.00251 -0.00206 94 2PY 0.00149 -0.00010 0.00019 -0.00121 0.00019 95 2PZ -0.00101 0.00143 -0.00206 0.00251 -0.00213 96 3S 0.00066 0.00033 -0.00265 0.00251 -0.00265 97 3PX -0.00037 0.00045 -0.00195 0.00140 -0.00100 98 3PY 0.00048 0.00005 0.00061 -0.00089 0.00061 99 3PZ -0.00037 0.00075 -0.00100 0.00140 -0.00195 100 4XX -0.00003 0.00004 0.00006 0.00002 0.00009 101 4YY -0.00001 -0.00003 -0.00002 -0.00009 -0.00002 102 4ZZ -0.00003 -0.00002 0.00009 0.00002 0.00006 103 4XY 0.00002 -0.00009 0.00013 -0.00013 0.00006 104 4XZ -0.00009 0.00002 0.00013 0.00015 0.00013 105 4YZ 0.00002 -0.00006 0.00006 -0.00013 0.00013 106 14 H 1S 0.00065 0.00015 -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 0.00142 -0.00093 0.00142 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 -0.00410 -0.00410 -0.00410 123 2PX -0.00105 -0.00105 -0.00174 -0.00174 -0.00366 124 2PY 0.00190 -0.00105 -0.00174 -0.00366 -0.00174 125 2PZ -0.00105 0.00190 -0.00366 -0.00174 -0.00174 126 3S 0.00188 0.00188 0.00928 0.00928 0.00928 127 3PX 0.00119 0.00119 0.00390 0.00390 0.00845 128 3PY -0.00399 0.00119 0.00390 0.00845 0.00390 129 3PZ 0.00119 -0.00399 0.00845 0.00390 0.00390 130 4S 0.00105 0.00105 0.00276 0.00276 0.00276 131 4PX 0.00107 0.00107 0.00145 0.00145 -0.00044 132 4PY -0.00085 0.00107 0.00145 -0.00044 0.00145 133 4PZ 0.00107 -0.00085 -0.00044 0.00145 0.00145 134 5XX 0.00012 0.00012 0.00026 0.00026 -0.00080 135 5YY -0.00034 0.00012 0.00026 -0.00080 0.00026 136 5ZZ 0.00012 -0.00034 -0.00080 0.00026 0.00026 137 5XY -0.00023 -0.00048 0.00207 0.00019 0.00019 138 5XZ -0.00048 -0.00023 0.00019 0.00207 0.00019 139 5YZ -0.00023 -0.00023 0.00019 0.00019 0.00207 16 17 18 19 20 16 2 H 1S 0.20910 17 2S 0.13572 0.09548 18 3PX -0.00540 -0.00286 0.00028 19 3PY -0.00540 -0.00286 0.00015 0.00028 20 3PZ 0.00414 0.00235 -0.00010 -0.00010 0.00026 21 3 H 1S -0.01753 -0.02618 -0.00291 0.00244 0.00350 22 2S -0.02618 -0.02206 -0.00113 0.00268 0.00186 23 3PX 0.00350 0.00186 -0.00010 -0.00008 0.00025 24 3PY 0.00244 0.00268 0.00006 0.00000 -0.00008 25 3PZ -0.00291 -0.00113 0.00025 0.00006 -0.00010 26 4 H 1S -0.01753 -0.02618 0.00244 -0.00291 0.00350 27 2S -0.02618 -0.02206 0.00268 -0.00113 0.00186 28 3PX 0.00244 0.00268 0.00000 0.00006 -0.00008 29 3PY 0.00350 0.00186 -0.00008 -0.00010 0.00025 30 3PZ -0.00291 -0.00113 0.00006 0.00025 -0.00010 31 5 C 1S -0.00687 -0.00593 -0.00016 -0.00016 -0.00023 32 2S 0.01145 0.01103 0.00026 0.00026 0.00039 33 2PX 0.02302 0.03103 0.00063 0.00048 0.00090 34 2PY 0.02302 0.03103 0.00048 0.00063 0.00090 35 2PZ -0.00746 -0.01121 -0.00021 -0.00021 -0.00067 36 3S 0.04772 0.04007 -0.00043 -0.00043 0.00069 37 3PX 0.01993 0.02184 -0.00009 0.00026 0.00056 38 3PY 0.01993 0.02184 0.00026 -0.00009 0.00056 39 3PZ -0.01548 -0.01337 0.00016 0.00016 -0.00044 40 4XX -0.00091 -0.00072 0.00000 0.00000 -0.00003 41 4YY -0.00091 -0.00072 0.00000 0.00000 -0.00003 42 4ZZ 0.00017 0.00009 0.00001 0.00001 0.00005 43 4XY -0.00093 -0.00061 -0.00001 -0.00001 -0.00003 44 4XZ -0.00142 -0.00168 -0.00002 -0.00003 -0.00005 45 4YZ -0.00142 -0.00168 -0.00003 -0.00002 -0.00005 46 6 H 1S 0.00272 0.00073 -0.00006 0.00010 -0.00003 47 2S 0.00397 0.00066 -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 -0.01379 -0.01800 -0.00028 -0.00028 -0.00045 52 2S -0.01800 -0.01966 -0.00028 -0.00028 -0.00072 53 3PX 0.00028 0.00028 0.00001 0.00000 0.00002 54 3PY 0.00028 0.00028 0.00000 0.00001 0.00002 55 3PZ -0.00045 -0.00072 -0.00002 -0.00002 -0.00003 56 8 H 1S 0.00272 0.00073 0.00010 -0.00006 -0.00003 57 2S 0.00397 0.00066 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 0.00104 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 -0.00003 65 2PZ -0.00382 -0.01073 0.00033 0.00082 0.00040 66 3S -0.01645 -0.00901 0.00005 0.00130 0.00034 67 3PX 0.00349 0.00284 0.00012 -0.00041 -0.00034 68 3PY -0.01464 -0.00887 0.00041 0.00056 0.00011 69 3PZ 0.00495 -0.00068 -0.00020 0.00051 0.00034 70 4XX 0.00065 0.00056 0.00001 0.00001 0.00005 71 4YY 0.00015 -0.00013 -0.00002 -0.00005 -0.00004 72 4ZZ 0.00008 -0.00012 0.00000 -0.00003 -0.00002 73 4XY 0.00052 0.00073 -0.00002 -0.00005 -0.00002 74 4XZ 0.00031 -0.00010 -0.00002 -0.00004 -0.00001 75 4YZ -0.00024 -0.00052 -0.00003 -0.00005 -0.00004 76 10 H 1S 0.00272 0.00397 -0.00025 -0.00046 -0.00007 77 2S 0.00073 0.00066 -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 0.00865 -0.00013 -0.00008 0.00003 83 3PX 0.00007 -0.00013 0.00000 0.00000 0.00001 84 3PY 0.00021 -0.00003 -0.00001 0.00000 0.00001 85 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 86 12 H 1S 0.00050 -0.00220 0.00014 0.00015 0.00007 87 2S -0.00220 -0.00406 0.00018 0.00015 0.00017 88 3PX 0.00014 0.00018 -0.00001 -0.00001 -0.00001 89 3PY -0.00015 -0.00015 0.00001 0.00001 0.00000 90 3PZ -0.00007 -0.00017 0.00001 0.00000 0.00001 91 13 C 1S 0.00239 -0.00116 -0.00004 -0.00004 -0.00003 92 2S -0.00332 0.00104 0.00024 0.00019 0.00011 93 2PX -0.00885 -0.00327 0.00049 0.00028 -0.00003 94 2PY 0.00121 0.00153 -0.00029 0.00004 -0.00051 95 2PZ -0.00382 -0.01073 0.00082 0.00033 0.00040 96 3S -0.01645 -0.00901 0.00130 0.00005 0.00034 97 3PX -0.01464 -0.00887 0.00056 0.00041 0.00011 98 3PY 0.00349 0.00284 -0.00041 0.00012 -0.00034 99 3PZ 0.00495 -0.00068 0.00051 -0.00020 0.00034 100 4XX 0.00015 -0.00013 -0.00005 -0.00002 -0.00004 101 4YY 0.00065 0.00056 0.00001 0.00001 0.00005 102 4ZZ 0.00008 -0.00012 -0.00003 0.00000 -0.00002 103 4XY 0.00052 0.00073 -0.00005 -0.00002 -0.00002 104 4XZ -0.00024 -0.00052 -0.00005 -0.00003 -0.00004 105 4YZ 0.00031 -0.00010 -0.00004 -0.00002 -0.00001 106 14 H 1S -0.00092 0.00559 -0.00009 0.00007 -0.00021 107 2S 0.00559 0.00865 -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 0.01281 0.01782 0.00036 0.00036 0.00122 123 2PX 0.00765 0.01918 0.00072 0.00078 0.00107 124 2PY 0.00765 0.01918 0.00078 0.00072 0.00107 125 2PZ 0.00929 0.00790 0.00047 0.00047 0.00097 126 3S -0.03420 -0.03342 -0.00118 -0.00118 -0.00307 127 3PX -0.02445 -0.04197 -0.00240 -0.00288 -0.00350 128 3PY -0.02445 -0.04197 -0.00288 -0.00240 -0.00350 129 3PZ -0.02283 -0.01868 -0.00134 -0.00134 -0.00240 130 4S -0.02595 -0.01631 0.00046 0.00046 -0.00178 131 4PX 0.00503 0.00239 0.00015 -0.00102 -0.00097 132 4PY 0.00503 0.00239 -0.00102 0.00015 -0.00097 133 4PZ -0.03958 -0.02695 0.00088 0.00088 -0.00079 134 5XX 0.00774 0.00472 0.00009 -0.00042 0.00008 135 5YY 0.00774 0.00472 -0.00042 0.00009 0.00008 136 5ZZ -0.01285 -0.00799 0.00031 0.00031 0.00002 137 5XY 0.01317 0.00841 -0.00069 -0.00069 -0.00018 138 5XZ -0.00804 -0.01051 -0.00014 -0.00058 -0.00033 139 5YZ -0.00804 -0.01051 -0.00058 -0.00014 -0.00033 21 22 23 24 25 21 3 H 1S 0.20910 22 2S 0.13572 0.09548 23 3PX 0.00414 0.00235 0.00026 24 3PY -0.00540 -0.00286 -0.00010 0.00028 25 3PZ -0.00540 -0.00286 -0.00010 0.00015 0.00028 26 4 H 1S -0.01753 -0.02618 0.00350 -0.00291 0.00244 27 2S -0.02618 -0.02206 0.00186 -0.00113 0.00268 28 3PX -0.00291 -0.00113 -0.00010 0.00025 0.00006 29 3PY 0.00350 0.00186 0.00025 -0.00010 -0.00008 30 3PZ 0.00244 0.00268 -0.00008 0.00006 0.00000 31 5 C 1S 0.00239 -0.00116 -0.00003 -0.00004 -0.00004 32 2S -0.00332 0.00104 0.00011 0.00024 0.00019 33 2PX -0.00382 -0.01073 0.00040 0.00082 0.00033 34 2PY -0.00885 -0.00327 -0.00003 0.00049 0.00028 35 2PZ 0.00121 0.00153 -0.00051 -0.00029 0.00004 36 3S -0.01645 -0.00901 0.00034 0.00130 0.00005 37 3PX 0.00495 -0.00068 0.00034 0.00051 -0.00020 38 3PY -0.01464 -0.00887 0.00011 0.00056 0.00041 39 3PZ 0.00349 0.00284 -0.00034 -0.00041 0.00012 40 4XX 0.00008 -0.00012 -0.00002 -0.00003 0.00000 41 4YY 0.00015 -0.00013 -0.00004 -0.00005 -0.00002 42 4ZZ 0.00065 0.00056 0.00005 0.00001 0.00001 43 4XY -0.00024 -0.00052 -0.00004 -0.00005 -0.00003 44 4XZ 0.00031 -0.00010 -0.00001 -0.00004 -0.00002 45 4YZ 0.00052 0.00073 -0.00002 -0.00005 -0.00002 46 6 H 1S -0.00092 0.00559 -0.00021 -0.00009 0.00007 47 2S 0.00559 0.00865 0.00003 -0.00008 -0.00013 48 3PX 0.00009 0.00008 0.00000 0.00000 0.00000 49 3PY 0.00021 -0.00003 0.00001 0.00000 -0.00001 50 3PZ 0.00007 -0.00013 0.00001 0.00000 0.00000 51 7 H 1S 0.00272 0.00397 -0.00007 -0.00046 -0.00025 52 2S 0.00073 0.00066 -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 -0.00593 -0.00023 -0.00016 -0.00016 62 2S 0.01145 0.01103 0.00039 0.00026 0.00026 63 2PX -0.00746 -0.01121 -0.00067 -0.00021 -0.00021 64 2PY 0.02302 0.03103 0.00090 0.00063 0.00048 65 2PZ 0.02302 0.03103 0.00090 0.00048 0.00063 66 3S 0.04772 0.04007 0.00069 -0.00043 -0.00043 67 3PX -0.01548 -0.01337 -0.00044 0.00016 0.00016 68 3PY 0.01993 0.02184 0.00056 -0.00009 0.00026 69 3PZ 0.01993 0.02184 0.00056 0.00026 -0.00009 70 4XX 0.00017 0.00009 0.00005 0.00001 0.00001 71 4YY -0.00091 -0.00072 -0.00003 0.00000 0.00000 72 4ZZ -0.00091 -0.00072 -0.00003 0.00000 0.00000 73 4XY -0.00142 -0.00168 -0.00005 -0.00002 -0.00003 74 4XZ -0.00142 -0.00168 -0.00005 -0.00003 -0.00002 75 4YZ -0.00093 -0.00061 -0.00003 -0.00001 -0.00001 76 10 H 1S -0.01379 -0.01800 -0.00045 -0.00028 -0.00028 77 2S -0.01800 -0.01966 -0.00072 -0.00028 -0.00028 78 3PX -0.00045 -0.00072 -0.00003 -0.00002 -0.00002 79 3PY 0.00028 0.00028 0.00002 0.00001 0.00000 80 3PZ 0.00028 0.00028 0.00002 0.00000 0.00001 81 11 H 1S 0.00272 0.00073 -0.00003 0.00010 -0.00006 82 2S 0.00397 0.00066 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 0.00104 0.00011 0.00019 0.00024 93 2PX -0.00382 -0.01073 0.00040 0.00033 0.00082 94 2PY 0.00121 0.00153 -0.00051 0.00004 -0.00029 95 2PZ -0.00885 -0.00327 -0.00003 0.00028 0.00049 96 3S -0.01645 -0.00901 0.00034 0.00005 0.00130 97 3PX 0.00495 -0.00068 0.00034 -0.00020 0.00051 98 3PY 0.00349 0.00284 -0.00034 0.00012 -0.00041 99 3PZ -0.01464 -0.00887 0.00011 0.00041 0.00056 100 4XX 0.00008 -0.00012 -0.00002 0.00000 -0.00003 101 4YY 0.00065 0.00056 0.00005 0.00001 0.00001 102 4ZZ 0.00015 -0.00013 -0.00004 -0.00002 -0.00005 103 4XY 0.00031 -0.00010 -0.00001 -0.00002 -0.00004 104 4XZ -0.00024 -0.00052 -0.00004 -0.00003 -0.00005 105 4YZ 0.00052 0.00073 -0.00002 -0.00002 -0.00005 106 14 H 1S 0.00050 -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 0.00865 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 0.01281 0.01782 0.00122 0.00036 0.00036 123 2PX 0.00929 0.00790 0.00097 0.00047 0.00047 124 2PY 0.00765 0.01918 0.00107 0.00072 0.00078 125 2PZ 0.00765 0.01918 0.00107 0.00078 0.00072 126 3S -0.03420 -0.03342 -0.00307 -0.00118 -0.00118 127 3PX -0.02283 -0.01868 -0.00240 -0.00134 -0.00134 128 3PY -0.02445 -0.04197 -0.00350 -0.00240 -0.00288 129 3PZ -0.02445 -0.04197 -0.00350 -0.00288 -0.00240 130 4S -0.02595 -0.01631 -0.00178 0.00046 0.00046 131 4PX -0.03958 -0.02695 -0.00079 0.00088 0.00088 132 4PY 0.00503 0.00239 -0.00097 0.00015 -0.00102 133 4PZ 0.00503 0.00239 -0.00097 -0.00102 0.00015 134 5XX -0.01285 -0.00799 0.00002 0.00031 0.00031 135 5YY 0.00774 0.00472 0.00008 0.00009 -0.00042 136 5ZZ 0.00774 0.00472 0.00008 -0.00042 0.00009 137 5XY -0.00804 -0.01051 -0.00033 -0.00014 -0.00058 138 5XZ -0.00804 -0.01051 -0.00033 -0.00058 -0.00014 139 5YZ 0.01317 0.00841 -0.00018 -0.00069 -0.00069 26 27 28 29 30 26 4 H 1S 0.20910 27 2S 0.13572 0.09548 28 3PX -0.00540 -0.00286 0.00028 29 3PY 0.00414 0.00235 -0.00010 0.00026 30 3PZ -0.00540 -0.00286 0.00015 -0.00010 0.00028 31 5 C 1S 0.00239 -0.00116 -0.00004 -0.00003 -0.00004 32 2S -0.00332 0.00104 0.00024 0.00011 0.00019 33 2PX -0.00885 -0.00327 0.00049 -0.00003 0.00028 34 2PY -0.00382 -0.01073 0.00082 0.00040 0.00033 35 2PZ 0.00121 0.00153 -0.00029 -0.00051 0.00004 36 3S -0.01645 -0.00901 0.00130 0.00034 0.00005 37 3PX -0.01464 -0.00887 0.00056 0.00011 0.00041 38 3PY 0.00495 -0.00068 0.00051 0.00034 -0.00020 39 3PZ 0.00349 0.00284 -0.00041 -0.00034 0.00012 40 4XX 0.00015 -0.00013 -0.00005 -0.00004 -0.00002 41 4YY 0.00008 -0.00012 -0.00003 -0.00002 0.00000 42 4ZZ 0.00065 0.00056 0.00001 0.00005 0.00001 43 4XY -0.00024 -0.00052 -0.00005 -0.00004 -0.00003 44 4XZ 0.00052 0.00073 -0.00005 -0.00002 -0.00002 45 4YZ 0.00031 -0.00010 -0.00004 -0.00001 -0.00002 46 6 H 1S 0.00050 -0.00220 0.00015 0.00007 0.00014 47 2S -0.00220 -0.00406 0.00015 0.00017 0.00018 48 3PX -0.00015 -0.00015 0.00001 0.00000 0.00001 49 3PY -0.00007 -0.00017 0.00000 0.00001 0.00001 50 3PZ 0.00014 0.00018 -0.00001 -0.00001 -0.00001 51 7 H 1S 0.00272 0.00397 -0.00046 -0.00007 -0.00025 52 2S 0.00073 0.00066 -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 0.00865 -0.00008 0.00003 -0.00013 58 3PX 0.00021 -0.00003 0.00000 0.00001 -0.00001 59 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00007 -0.00013 0.00000 0.00001 0.00000 61 9 C 1S 0.00239 -0.00116 -0.00004 -0.00003 -0.00004 62 2S -0.00332 0.00104 0.00019 0.00011 0.00024 63 2PX 0.00121 0.00153 0.00004 -0.00051 -0.00029 64 2PY -0.00382 -0.01073 0.00033 0.00040 0.00082 65 2PZ -0.00885 -0.00327 0.00028 -0.00003 0.00049 66 3S -0.01645 -0.00901 0.00005 0.00034 0.00130 67 3PX 0.00349 0.00284 0.00012 -0.00034 -0.00041 68 3PY 0.00495 -0.00068 -0.00020 0.00034 0.00051 69 3PZ -0.01464 -0.00887 0.00041 0.00011 0.00056 70 4XX 0.00065 0.00056 0.00001 0.00005 0.00001 71 4YY 0.00008 -0.00012 0.00000 -0.00002 -0.00003 72 4ZZ 0.00015 -0.00013 -0.00002 -0.00004 -0.00005 73 4XY 0.00031 -0.00010 -0.00002 -0.00001 -0.00004 74 4XZ 0.00052 0.00073 -0.00002 -0.00002 -0.00005 75 4YZ -0.00024 -0.00052 -0.00003 -0.00004 -0.00005 76 10 H 1S 0.00272 0.00397 -0.00025 -0.00007 -0.00046 77 2S 0.00073 0.00066 -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 0.00865 -0.00013 0.00003 -0.00008 88 3PX 0.00007 -0.00013 0.00000 0.00001 0.00000 89 3PY 0.00009 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00021 -0.00003 -0.00001 0.00001 0.00000 91 13 C 1S -0.00687 -0.00593 -0.00016 -0.00023 -0.00016 92 2S 0.01145 0.01103 0.00026 0.00039 0.00026 93 2PX 0.02302 0.03103 0.00063 0.00090 0.00048 94 2PY -0.00746 -0.01121 -0.00021 -0.00067 -0.00021 95 2PZ 0.02302 0.03103 0.00048 0.00090 0.00063 96 3S 0.04772 0.04007 -0.00043 0.00069 -0.00043 97 3PX 0.01993 0.02184 -0.00009 0.00056 0.00026 98 3PY -0.01548 -0.01337 0.00016 -0.00044 0.00016 99 3PZ 0.01993 0.02184 0.00026 0.00056 -0.00009 100 4XX -0.00091 -0.00072 0.00000 -0.00003 0.00000 101 4YY 0.00017 0.00009 0.00001 0.00005 0.00001 102 4ZZ -0.00091 -0.00072 0.00000 -0.00003 0.00000 103 4XY -0.00142 -0.00168 -0.00002 -0.00005 -0.00003 104 4XZ -0.00093 -0.00061 -0.00001 -0.00003 -0.00001 105 4YZ -0.00142 -0.00168 -0.00003 -0.00005 -0.00002 106 14 H 1S 0.00272 0.00073 0.00010 -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 -0.01379 -0.01800 -0.00028 -0.00045 -0.00028 112 2S -0.01800 -0.01966 -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 0.01281 0.01782 0.00036 0.00122 0.00036 123 2PX 0.00765 0.01918 0.00072 0.00107 0.00078 124 2PY 0.00929 0.00790 0.00047 0.00097 0.00047 125 2PZ 0.00765 0.01918 0.00078 0.00107 0.00072 126 3S -0.03420 -0.03342 -0.00118 -0.00307 -0.00118 127 3PX -0.02445 -0.04197 -0.00240 -0.00350 -0.00288 128 3PY -0.02283 -0.01868 -0.00134 -0.00240 -0.00134 129 3PZ -0.02445 -0.04197 -0.00288 -0.00350 -0.00240 130 4S -0.02595 -0.01631 0.00046 -0.00178 0.00046 131 4PX 0.00503 0.00239 0.00015 -0.00097 -0.00102 132 4PY -0.03958 -0.02695 0.00088 -0.00079 0.00088 133 4PZ 0.00503 0.00239 -0.00102 -0.00097 0.00015 134 5XX 0.00774 0.00472 0.00009 0.00008 -0.00042 135 5YY -0.01285 -0.00799 0.00031 0.00002 0.00031 136 5ZZ 0.00774 0.00472 -0.00042 0.00008 0.00009 137 5XY -0.00804 -0.01051 -0.00014 -0.00033 -0.00058 138 5XZ 0.01317 0.00841 -0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01051 -0.00058 -0.00033 -0.00014 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.05465 0.30133 33 2PX 0.00425 -0.00789 0.39847 34 2PY 0.00425 -0.00789 -0.01576 0.39847 35 2PZ -0.00425 0.00789 0.01576 0.01576 0.39847 36 3S -0.18914 0.29760 0.01081 0.01081 -0.01081 37 3PX -0.00697 0.00829 0.18840 -0.01039 0.01039 38 3PY -0.00697 0.00829 -0.01039 0.18840 0.01039 39 3PZ 0.00697 -0.00829 0.01039 0.01039 0.18840 40 4XX -0.01492 -0.00666 0.00489 -0.00103 0.00103 41 4YY -0.01492 -0.00666 -0.00103 0.00489 0.00103 42 4ZZ -0.01492 -0.00666 -0.00103 -0.00103 -0.00489 43 4XY -0.00043 0.00016 -0.00024 -0.00024 -0.01793 44 4XZ 0.00043 -0.00016 0.00024 -0.01793 -0.00024 45 4YZ 0.00043 -0.00016 -0.01793 0.00024 -0.00024 46 6 H 1S -0.05685 0.10898 -0.15168 0.15429 0.15168 47 2S -0.01377 0.03383 -0.11352 0.10372 0.11352 48 3PX -0.00343 0.00613 0.00191 0.00532 0.00534 49 3PY 0.00333 -0.00575 0.00458 0.00377 -0.00458 50 3PZ 0.00343 -0.00613 0.00534 -0.00532 0.00191 51 7 H 1S -0.05685 0.10898 -0.15168 -0.15168 -0.15429 52 2S -0.01377 0.03383 -0.11352 -0.11352 -0.10372 53 3PX -0.00343 0.00613 0.00191 -0.00534 -0.00532 54 3PY -0.00343 0.00613 -0.00534 0.00191 -0.00532 55 3PZ -0.00333 0.00575 -0.00458 -0.00458 0.00377 56 8 H 1S -0.05685 0.10898 0.15429 -0.15168 0.15168 57 2S -0.01377 0.03383 0.10372 -0.11352 0.11352 58 3PX 0.00333 -0.00575 0.00377 0.00458 -0.00458 59 3PY -0.00343 0.00613 0.00532 0.00191 0.00534 60 3PZ 0.00343 -0.00613 -0.00532 0.00534 0.00191 61 9 C 1S -0.00212 0.00488 0.00920 -0.00107 -0.00920 62 2S 0.00488 -0.00949 -0.01744 -0.00149 0.01744 63 2PX -0.00920 0.01744 0.02824 0.00798 -0.03833 64 2PY -0.00107 -0.00149 -0.00798 -0.00246 0.00798 65 2PZ 0.00920 -0.01744 -0.03833 -0.00798 0.02824 66 3S 0.00375 -0.01094 -0.04898 0.03183 0.04898 67 3PX -0.00310 0.00738 0.01007 -0.00203 -0.03859 68 3PY -0.00255 0.00115 -0.01401 0.00893 0.01401 69 3PZ 0.00310 -0.00738 -0.03859 0.00203 0.01007 70 4XX -0.00031 0.00052 0.00143 0.00010 -0.00168 71 4YY -0.00005 0.00014 -0.00101 -0.00149 0.00101 72 4ZZ -0.00031 0.00052 0.00168 0.00010 -0.00143 73 4XY -0.00048 0.00104 0.00213 0.00019 -0.00206 74 4XZ 0.00068 -0.00091 -0.00251 -0.00121 0.00251 75 4YZ 0.00048 -0.00104 -0.00206 -0.00019 0.00213 76 10 H 1S 0.00239 -0.00332 -0.00382 -0.00121 0.00885 77 2S -0.00116 0.00104 -0.01073 -0.00153 0.00327 78 3PX -0.00003 0.00011 0.00040 0.00051 0.00003 79 3PY 0.00004 -0.00019 -0.00033 0.00004 0.00028 80 3PZ 0.00004 -0.00024 -0.00082 -0.00029 0.00049 81 11 H 1S -0.00687 0.01145 0.02302 0.00746 -0.02302 82 2S -0.00593 0.01103 0.03103 0.01121 -0.03103 83 3PX -0.00016 0.00026 0.00063 0.00021 -0.00048 84 3PY 0.00023 -0.00039 -0.00090 -0.00067 0.00090 85 3PZ 0.00016 -0.00026 -0.00048 -0.00021 0.00063 86 12 H 1S 0.00239 -0.00332 -0.00885 -0.00121 0.00382 87 2S -0.00116 0.00104 -0.00327 -0.00153 0.01073 88 3PX -0.00004 0.00024 0.00049 0.00029 -0.00082 89 3PY 0.00004 -0.00019 -0.00028 0.00004 0.00033 90 3PZ 0.00003 -0.00011 0.00003 -0.00051 0.00040 91 13 C 1S -0.00212 0.00488 -0.00107 0.00920 -0.00920 92 2S 0.00488 -0.00949 -0.00149 -0.01744 0.01744 93 2PX -0.00107 -0.00149 -0.00246 -0.00798 0.00798 94 2PY -0.00920 0.01744 0.00798 0.02824 -0.03833 95 2PZ 0.00920 -0.01744 -0.00798 -0.03833 0.02824 96 3S 0.00375 -0.01094 0.03183 -0.04898 0.04898 97 3PX -0.00255 0.00115 0.00893 -0.01401 0.01401 98 3PY -0.00310 0.00738 -0.00203 0.01007 -0.03859 99 3PZ 0.00310 -0.00738 0.00203 -0.03859 0.01007 100 4XX -0.00005 0.00014 -0.00149 -0.00101 0.00101 101 4YY -0.00031 0.00052 0.00010 0.00143 -0.00168 102 4ZZ -0.00031 0.00052 0.00010 0.00168 -0.00143 103 4XY -0.00048 0.00104 0.00019 0.00213 -0.00206 104 4XZ 0.00048 -0.00104 -0.00019 -0.00206 0.00213 105 4YZ 0.00068 -0.00091 -0.00121 -0.00251 0.00251 106 14 H 1S -0.00687 0.01145 0.00746 0.02302 -0.02302 107 2S -0.00593 0.01103 0.01121 0.03103 -0.03103 108 3PX 0.00023 -0.00039 -0.00067 -0.00090 0.00090 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 -0.00382 0.00885 112 2S -0.00116 0.00104 -0.00153 -0.01073 0.00327 113 3PX 0.00004 -0.00019 0.00004 -0.00033 0.00028 114 3PY -0.00003 0.00011 0.00051 0.00040 0.00003 115 3PZ 0.00004 -0.00024 -0.00029 -0.00082 0.00049 116 16 H 1S 0.00239 -0.00332 -0.00121 -0.00885 0.00382 117 2S -0.00116 0.00104 -0.00153 -0.00327 0.01073 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 0.00003 0.00040 121 17 P 1S -0.00233 0.00377 0.01137 0.01137 -0.01137 122 2S 0.01051 -0.01726 -0.05049 -0.05049 0.05049 123 2PX -0.01475 0.02772 0.04050 0.05163 -0.05163 124 2PY -0.01475 0.02772 0.05163 0.04050 -0.05163 125 2PZ 0.01475 -0.02772 -0.05163 -0.05163 0.04050 126 3S -0.01630 0.02112 0.11120 0.11120 -0.11120 127 3PX 0.03311 -0.06581 -0.11015 -0.13035 0.13035 128 3PY 0.03311 -0.06581 -0.13035 -0.11015 0.13035 129 3PZ -0.03311 0.06581 0.13035 0.13035 -0.11015 130 4S 0.03149 -0.03141 0.03786 0.03786 -0.03786 131 4PX -0.00688 0.00707 0.02340 -0.04041 0.04041 132 4PY -0.00688 0.00707 -0.04041 0.02340 0.04041 133 4PZ 0.00688 -0.00707 0.04041 0.04041 0.02340 134 5XX -0.00077 0.00111 -0.02047 0.00833 -0.00833 135 5YY -0.00077 0.00111 0.00833 -0.02047 -0.00833 136 5ZZ -0.00077 0.00111 0.00833 0.00833 0.02047 137 5XY -0.00896 0.01710 0.00991 0.00991 -0.03530 138 5XZ 0.00896 -0.01710 -0.00991 -0.03530 0.00991 139 5YZ 0.00896 -0.01710 -0.03530 -0.00991 0.00991 36 37 38 39 40 36 3S 0.32710 37 3PX 0.02309 0.09282 38 3PY 0.02309 -0.00477 0.09282 39 3PZ -0.02309 0.00477 0.00477 0.09282 40 4XX -0.00574 0.00197 -0.00081 0.00081 0.00038 41 4YY -0.00574 -0.00081 0.00197 0.00081 0.00024 42 4ZZ -0.00574 -0.00081 -0.00081 -0.00197 0.00024 43 4XY 0.00089 -0.00031 -0.00031 -0.00840 -0.00002 44 4XZ -0.00089 0.00031 -0.00840 -0.00031 0.00002 45 4YZ -0.00089 -0.00840 0.00031 -0.00031 -0.00018 46 6 H 1S 0.10276 -0.06733 0.07936 0.06733 -0.00381 47 2S 0.02820 -0.05179 0.05144 0.05179 -0.00186 48 3PX 0.00630 0.00115 0.00276 0.00231 -0.00010 49 3PY -0.00533 0.00186 0.00143 -0.00186 0.00014 50 3PZ -0.00630 0.00231 -0.00276 0.00115 0.00020 51 7 H 1S 0.10276 -0.06733 -0.06733 -0.07936 -0.00381 52 2S 0.02820 -0.05179 -0.05179 -0.05144 -0.00186 53 3PX 0.00630 0.00115 -0.00231 -0.00276 -0.00010 54 3PY 0.00630 -0.00231 0.00115 -0.00276 -0.00020 55 3PZ 0.00533 -0.00186 -0.00186 0.00143 -0.00014 56 8 H 1S 0.10276 0.07936 -0.06733 0.06733 0.00038 57 2S 0.02820 0.05144 -0.05179 0.05179 0.00087 58 3PX -0.00533 0.00143 0.00186 -0.00186 0.00014 59 3PY 0.00630 0.00276 0.00115 0.00231 -0.00004 60 3PZ -0.00630 -0.00276 0.00231 0.00115 0.00004 61 9 C 1S 0.00375 0.00310 -0.00255 -0.00310 -0.00031 62 2S -0.01094 -0.00738 0.00115 0.00738 0.00052 63 2PX 0.04898 0.01007 0.01401 -0.03859 -0.00143 64 2PY 0.03183 0.00203 0.00893 -0.00203 0.00010 65 2PZ -0.04898 -0.03859 -0.01401 0.01007 0.00168 66 3S -0.01950 -0.02191 0.01247 0.02191 0.00033 67 3PX 0.02191 0.00184 0.00460 -0.02684 -0.00075 68 3PY 0.01247 -0.00460 0.00851 0.00460 -0.00005 69 3PZ -0.02191 -0.02684 -0.00460 0.00184 0.00045 70 4XX 0.00033 0.00075 -0.00005 -0.00045 -0.00002 71 4YY 0.00066 -0.00037 -0.00048 0.00037 -0.00003 72 4ZZ 0.00033 0.00045 -0.00005 -0.00075 0.00004 73 4XY 0.00265 0.00195 0.00061 -0.00100 -0.00006 74 4XZ -0.00251 -0.00140 -0.00089 0.00140 -0.00002 75 4YZ -0.00265 -0.00100 -0.00061 0.00195 0.00009 76 10 H 1S -0.01645 0.00495 -0.00349 0.01464 0.00008 77 2S -0.00901 -0.00068 -0.00284 0.00887 -0.00012 78 3PX 0.00034 0.00034 0.00034 -0.00011 -0.00002 79 3PY -0.00005 0.00020 0.00012 0.00041 0.00000 80 3PZ -0.00130 -0.00051 -0.00041 0.00056 0.00003 81 11 H 1S 0.04772 0.01993 0.01548 -0.01993 -0.00091 82 2S 0.04007 0.02184 0.01337 -0.02184 -0.00072 83 3PX -0.00043 -0.00009 -0.00016 -0.00026 0.00000 84 3PY -0.00069 -0.00056 -0.00044 0.00056 0.00003 85 3PZ 0.00043 -0.00026 0.00016 -0.00009 0.00000 86 12 H 1S -0.01645 -0.01464 -0.00349 -0.00495 0.00015 87 2S -0.00901 -0.00887 -0.00284 0.00068 -0.00013 88 3PX 0.00130 0.00056 0.00041 -0.00051 -0.00005 89 3PY -0.00005 -0.00041 0.00012 -0.00020 0.00002 90 3PZ -0.00034 -0.00011 -0.00034 0.00034 0.00004 91 13 C 1S 0.00375 -0.00255 0.00310 -0.00310 -0.00005 92 2S -0.01094 0.00115 -0.00738 0.00738 0.00014 93 2PX 0.03183 0.00893 0.00203 -0.00203 -0.00149 94 2PY 0.04898 0.01401 0.01007 -0.03859 0.00101 95 2PZ -0.04898 -0.01401 -0.03859 0.01007 -0.00101 96 3S -0.01950 0.01247 -0.02191 0.02191 0.00066 97 3PX 0.01247 0.00851 -0.00460 0.00460 -0.00048 98 3PY 0.02191 0.00460 0.00184 -0.02684 0.00037 99 3PZ -0.02191 -0.00460 -0.02684 0.00184 -0.00037 100 4XX 0.00066 -0.00048 -0.00037 0.00037 -0.00001 101 4YY 0.00033 -0.00005 0.00075 -0.00045 -0.00003 102 4ZZ 0.00033 -0.00005 0.00045 -0.00075 -0.00003 103 4XY 0.00265 0.00061 0.00195 -0.00100 0.00002 104 4XZ -0.00265 -0.00061 -0.00100 0.00195 -0.00002 105 4YZ -0.00251 -0.00089 -0.00140 0.00140 0.00009 106 14 H 1S 0.04772 0.01548 0.01993 -0.01993 0.00017 107 2S 0.04007 0.01337 0.02184 -0.02184 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 -0.01645 -0.00349 0.00495 0.01464 0.00065 112 2S -0.00901 -0.00284 -0.00068 0.00887 0.00056 113 3PX -0.00005 0.00012 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 -0.01645 -0.00349 -0.01464 -0.00495 0.00065 117 2S -0.00901 -0.00284 -0.00887 0.00068 0.00056 118 3PX -0.00005 0.00012 -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 0.00356 0.00292 0.00292 -0.00292 0.00014 122 2S -0.01013 -0.01382 -0.01382 0.01382 -0.00096 123 2PX 0.03934 0.02104 0.02417 -0.02417 -0.00190 124 2PY 0.03934 0.02417 0.02104 -0.02417 0.00105 125 2PZ -0.03934 -0.02417 -0.02417 0.02104 -0.00105 126 3S -0.00087 0.03385 0.03385 -0.03385 0.00188 127 3PX -0.07885 -0.05643 -0.06020 0.06020 0.00399 128 3PY -0.07885 -0.06020 -0.05643 0.06020 -0.00119 129 3PZ 0.07885 0.06020 0.06020 -0.05643 0.00119 130 4S -0.03848 0.01020 0.01020 -0.01020 0.00105 131 4PX 0.01777 0.01111 -0.01353 0.01353 0.00085 132 4PY 0.01777 -0.01353 0.01111 0.01353 -0.00107 133 4PZ -0.01777 0.01353 0.01353 0.01111 0.00107 134 5XX 0.00139 -0.01154 0.00521 -0.00521 -0.00034 135 5YY 0.00139 0.00521 -0.01154 -0.00521 0.00012 136 5ZZ 0.00139 0.00521 0.00521 0.01154 0.00012 137 5XY 0.02500 0.00696 0.00696 -0.01764 -0.00023 138 5XZ -0.02500 -0.00696 -0.01764 0.00696 0.00023 139 5YZ -0.02500 -0.01764 -0.00696 0.00696 0.00048 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00024 0.00038 43 4XY -0.00002 0.00018 0.00087 44 4XZ -0.00018 0.00002 -0.00001 0.00087 45 4YZ 0.00002 0.00002 -0.00001 0.00001 0.00087 46 6 H 1S 0.00038 -0.00381 -0.00670 -0.00692 0.00670 47 2S 0.00087 -0.00186 -0.00522 -0.00476 0.00522 48 3PX -0.00004 -0.00020 -0.00022 -0.00024 -0.00010 49 3PY 0.00014 0.00014 0.00021 -0.00016 -0.00021 50 3PZ 0.00004 0.00010 -0.00010 0.00024 -0.00022 51 7 H 1S -0.00381 0.00038 0.00692 0.00670 0.00670 52 2S -0.00186 0.00087 0.00476 0.00522 0.00522 53 3PX -0.00020 -0.00004 0.00024 0.00022 -0.00010 54 3PY -0.00010 -0.00004 0.00024 -0.00010 0.00022 55 3PZ -0.00014 -0.00014 -0.00016 0.00021 0.00021 56 8 H 1S -0.00381 -0.00381 -0.00670 0.00670 -0.00692 57 2S -0.00186 -0.00186 -0.00522 0.00522 -0.00476 58 3PX 0.00014 0.00014 0.00021 -0.00021 -0.00016 59 3PY -0.00010 -0.00020 -0.00022 -0.00010 -0.00024 60 3PZ 0.00020 0.00010 -0.00010 -0.00022 0.00024 61 9 C 1S -0.00005 -0.00031 0.00048 0.00068 -0.00048 62 2S 0.00014 0.00052 -0.00104 -0.00091 0.00104 63 2PX 0.00101 -0.00168 0.00213 0.00251 -0.00206 64 2PY -0.00149 0.00010 -0.00019 -0.00121 0.00019 65 2PZ -0.00101 0.00143 -0.00206 -0.00251 0.00213 66 3S 0.00066 0.00033 -0.00265 -0.00251 0.00265 67 3PX 0.00037 -0.00045 0.00195 0.00140 -0.00100 68 3PY -0.00048 -0.00005 -0.00061 -0.00089 0.00061 69 3PZ -0.00037 0.00075 -0.00100 -0.00140 0.00195 70 4XX -0.00003 0.00004 0.00006 -0.00002 -0.00009 71 4YY -0.00001 -0.00003 -0.00002 0.00009 0.00002 72 4ZZ -0.00003 -0.00002 0.00009 -0.00002 -0.00006 73 4XY 0.00002 -0.00009 0.00013 0.00013 -0.00006 74 4XZ 0.00009 -0.00002 -0.00013 0.00015 0.00013 75 4YZ -0.00002 0.00006 -0.00006 -0.00013 0.00013 76 10 H 1S 0.00065 0.00015 -0.00031 0.00024 0.00052 77 2S 0.00056 -0.00013 0.00010 0.00052 0.00073 78 3PX 0.00005 -0.00004 0.00001 0.00004 -0.00002 79 3PY -0.00001 0.00002 -0.00002 -0.00003 0.00002 80 3PZ -0.00001 0.00005 -0.00004 -0.00005 0.00005 81 11 H 1S 0.00017 -0.00091 0.00142 0.00093 -0.00142 82 2S 0.00009 -0.00072 0.00168 0.00061 -0.00168 83 3PX 0.00001 0.00000 0.00002 0.00001 -0.00003 84 3PY -0.00005 0.00003 -0.00005 -0.00003 0.00005 85 3PZ -0.00001 0.00000 -0.00003 -0.00001 0.00002 86 12 H 1S 0.00065 0.00008 -0.00052 0.00024 0.00031 87 2S 0.00056 -0.00012 -0.00073 0.00052 -0.00010 88 3PX 0.00001 -0.00003 0.00005 0.00005 -0.00004 89 3PY -0.00001 0.00000 -0.00002 -0.00003 0.00002 90 3PZ -0.00005 0.00002 -0.00002 -0.00004 0.00001 91 13 C 1S -0.00031 -0.00031 0.00048 -0.00048 0.00068 92 2S 0.00052 0.00052 -0.00104 0.00104 -0.00091 93 2PX 0.00010 0.00010 -0.00019 0.00019 -0.00121 94 2PY -0.00143 -0.00168 0.00213 -0.00206 0.00251 95 2PZ 0.00168 0.00143 -0.00206 0.00213 -0.00251 96 3S 0.00033 0.00033 -0.00265 0.00265 -0.00251 97 3PX -0.00005 -0.00005 -0.00061 0.00061 -0.00089 98 3PY -0.00075 -0.00045 0.00195 -0.00100 0.00140 99 3PZ 0.00045 0.00075 -0.00100 0.00195 -0.00140 100 4XX -0.00003 -0.00003 -0.00002 0.00002 0.00009 101 4YY -0.00002 0.00004 0.00006 -0.00009 -0.00002 102 4ZZ 0.00004 -0.00002 0.00009 -0.00006 -0.00002 103 4XY -0.00006 -0.00009 0.00013 -0.00006 0.00013 104 4XZ 0.00009 0.00006 -0.00006 0.00013 -0.00013 105 4YZ -0.00002 -0.00002 -0.00013 0.00013 0.00015 106 14 H 1S -0.00091 -0.00091 0.00142 -0.00142 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 -0.00410 0.00410 0.00410 123 2PX 0.00105 0.00105 0.00174 -0.00174 -0.00366 124 2PY -0.00190 0.00105 0.00174 -0.00366 -0.00174 125 2PZ -0.00105 0.00190 -0.00366 0.00174 0.00174 126 3S 0.00188 0.00188 0.00928 -0.00928 -0.00928 127 3PX -0.00119 -0.00119 -0.00390 0.00390 0.00845 128 3PY 0.00399 -0.00119 -0.00390 0.00845 0.00390 129 3PZ 0.00119 -0.00399 0.00845 -0.00390 -0.00390 130 4S 0.00105 0.00105 0.00276 -0.00276 -0.00276 131 4PX -0.00107 -0.00107 -0.00145 0.00145 -0.00044 132 4PY 0.00085 -0.00107 -0.00145 -0.00044 0.00145 133 4PZ 0.00107 -0.00085 -0.00044 -0.00145 -0.00145 134 5XX 0.00012 0.00012 0.00026 -0.00026 0.00080 135 5YY -0.00034 0.00012 0.00026 0.00080 -0.00026 136 5ZZ 0.00012 -0.00034 -0.00080 -0.00026 -0.00026 137 5XY -0.00023 -0.00048 0.00207 -0.00019 -0.00019 138 5XZ 0.00048 0.00023 -0.00019 0.00207 0.00019 139 5YZ 0.00023 0.00023 -0.00019 0.00019 0.00207 46 47 48 49 50 46 6 H 1S 0.20910 47 2S 0.13572 0.09548 48 3PX 0.00540 0.00286 0.00028 49 3PY -0.00414 -0.00235 -0.00010 0.00026 50 3PZ -0.00540 -0.00286 -0.00015 0.00010 0.00028 51 7 H 1S -0.01753 -0.02618 -0.00244 -0.00350 -0.00291 52 2S -0.02618 -0.02206 -0.00268 -0.00186 -0.00113 53 3PX -0.00244 -0.00268 0.00000 -0.00008 -0.00006 54 3PY 0.00291 0.00113 0.00006 -0.00010 -0.00025 55 3PZ 0.00350 0.00186 0.00008 -0.00025 -0.00010 56 8 H 1S -0.01753 -0.02618 0.00291 -0.00350 0.00244 57 2S -0.02618 -0.02206 0.00113 -0.00186 0.00268 58 3PX -0.00350 -0.00186 -0.00010 0.00025 0.00008 59 3PY 0.00291 0.00113 0.00025 -0.00010 -0.00006 60 3PZ 0.00244 0.00268 -0.00006 0.00008 0.00000 61 9 C 1S -0.00687 -0.00593 0.00016 0.00023 -0.00016 62 2S 0.01145 0.01103 -0.00026 -0.00039 0.00026 63 2PX -0.02302 -0.03103 0.00063 0.00090 -0.00048 64 2PY 0.00746 0.01121 -0.00021 -0.00067 0.00021 65 2PZ 0.02302 0.03103 -0.00048 -0.00090 0.00063 66 3S 0.04772 0.04007 0.00043 -0.00069 -0.00043 67 3PX -0.01993 -0.02184 -0.00009 0.00056 -0.00026 68 3PY 0.01548 0.01337 0.00016 -0.00044 -0.00016 69 3PZ 0.01993 0.02184 -0.00026 -0.00056 -0.00009 70 4XX -0.00091 -0.00072 0.00000 0.00003 0.00000 71 4YY 0.00017 0.00009 -0.00001 -0.00005 0.00001 72 4ZZ -0.00091 -0.00072 0.00000 0.00003 0.00000 73 4XY -0.00142 -0.00168 0.00002 0.00005 -0.00003 74 4XZ 0.00093 0.00061 -0.00001 -0.00003 0.00001 75 4YZ 0.00142 0.00168 -0.00003 -0.00005 0.00002 76 10 H 1S 0.00272 0.00073 -0.00010 0.00003 -0.00006 77 2S 0.00397 0.00066 -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 -0.01379 -0.01800 0.00028 0.00045 -0.00028 82 2S -0.01800 -0.01966 0.00028 0.00072 -0.00028 83 3PX -0.00028 -0.00028 0.00001 0.00002 0.00000 84 3PY 0.00045 0.00072 -0.00002 -0.00003 0.00002 85 3PZ 0.00028 0.00028 0.00000 -0.00002 0.00001 86 12 H 1S 0.00272 0.00073 0.00006 0.00003 0.00010 87 2S 0.00397 0.00066 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 0.00104 -0.00019 -0.00011 0.00024 93 2PX -0.00121 -0.00153 0.00004 -0.00051 0.00029 94 2PY 0.00382 0.01073 0.00033 0.00040 -0.00082 95 2PZ -0.00885 -0.00327 -0.00028 0.00003 0.00049 96 3S -0.01645 -0.00901 -0.00005 -0.00034 0.00130 97 3PX -0.00349 -0.00284 0.00012 -0.00034 0.00041 98 3PY -0.00495 0.00068 -0.00020 0.00034 -0.00051 99 3PZ -0.01464 -0.00887 -0.00041 -0.00011 0.00056 100 4XX 0.00065 0.00056 -0.00001 -0.00005 0.00001 101 4YY 0.00008 -0.00012 0.00000 0.00002 -0.00003 102 4ZZ 0.00015 -0.00013 0.00002 0.00004 -0.00005 103 4XY 0.00031 -0.00010 0.00002 0.00001 -0.00004 104 4XZ -0.00052 -0.00073 -0.00002 -0.00002 0.00005 105 4YZ 0.00024 0.00052 -0.00003 -0.00004 0.00005 106 14 H 1S 0.00272 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 0.00865 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 0.01281 0.01782 -0.00036 -0.00122 0.00036 123 2PX -0.00765 -0.01918 0.00072 0.00107 -0.00078 124 2PY -0.00929 -0.00790 0.00047 0.00097 -0.00047 125 2PZ 0.00765 0.01918 -0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03342 0.00118 0.00307 -0.00118 127 3PX 0.02445 0.04197 -0.00240 -0.00350 0.00288 128 3PY 0.02283 0.01868 -0.00134 -0.00240 0.00134 129 3PZ -0.02445 -0.04197 0.00288 0.00350 -0.00240 130 4S -0.02595 -0.01631 -0.00046 0.00178 0.00046 131 4PX -0.00503 -0.00239 0.00015 -0.00097 0.00102 132 4PY 0.03958 0.02695 0.00088 -0.00079 -0.00088 133 4PZ 0.00503 0.00239 0.00102 0.00097 0.00015 134 5XX 0.00774 0.00472 -0.00009 -0.00008 -0.00042 135 5YY -0.01285 -0.00799 -0.00031 -0.00002 0.00031 136 5ZZ 0.00774 0.00472 0.00042 -0.00008 0.00009 137 5XY -0.00804 -0.01051 0.00014 0.00033 -0.00058 138 5XZ -0.01317 -0.00841 -0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01051 -0.00058 -0.00033 0.00014 51 52 53 54 55 51 7 H 1S 0.20910 52 2S 0.13572 0.09548 53 3PX 0.00540 0.00286 0.00028 54 3PY 0.00540 0.00286 0.00015 0.00028 55 3PZ 0.00414 0.00235 0.00010 0.00010 0.00026 56 8 H 1S -0.01753 -0.02618 0.00291 -0.00244 0.00350 57 2S -0.02618 -0.02206 0.00113 -0.00268 0.00186 58 3PX -0.00350 -0.00186 -0.00010 -0.00008 -0.00025 59 3PY -0.00244 -0.00268 0.00006 0.00000 0.00008 60 3PZ -0.00291 -0.00113 -0.00025 -0.00006 -0.00010 61 9 C 1S 0.00239 -0.00116 0.00004 0.00004 -0.00003 62 2S -0.00332 0.00104 -0.00024 -0.00019 0.00011 63 2PX 0.00885 0.00327 0.00049 0.00028 0.00003 64 2PY -0.00121 -0.00153 -0.00029 0.00004 0.00051 65 2PZ -0.00382 -0.01073 -0.00082 -0.00033 0.00040 66 3S -0.01645 -0.00901 -0.00130 -0.00005 0.00034 67 3PX 0.01464 0.00887 0.00056 0.00041 -0.00011 68 3PY -0.00349 -0.00284 -0.00041 0.00012 0.00034 69 3PZ 0.00495 -0.00068 -0.00051 0.00020 0.00034 70 4XX 0.00015 -0.00013 0.00005 0.00002 -0.00004 71 4YY 0.00065 0.00056 -0.00001 -0.00001 0.00005 72 4ZZ 0.00008 -0.00012 0.00003 0.00000 -0.00002 73 4XY 0.00052 0.00073 0.00005 0.00002 -0.00002 74 4XZ 0.00024 0.00052 -0.00005 -0.00003 0.00004 75 4YZ -0.00031 0.00010 -0.00004 -0.00002 0.00001 76 10 H 1S -0.00092 0.00559 0.00009 -0.00007 -0.00021 77 2S 0.00559 0.00865 0.00008 0.00013 0.00003 78 3PX -0.00021 0.00003 0.00000 -0.00001 -0.00001 79 3PY -0.00007 0.00013 0.00000 0.00000 -0.00001 80 3PZ 0.00009 0.00008 0.00000 0.00000 0.00000 81 11 H 1S 0.00272 0.00397 0.00046 0.00025 -0.00007 82 2S 0.00073 0.00066 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 0.00104 -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 0.00003 95 2PZ -0.00382 -0.01073 -0.00033 -0.00082 0.00040 96 3S -0.01645 -0.00901 -0.00005 -0.00130 0.00034 97 3PX -0.00349 -0.00284 0.00012 -0.00041 0.00034 98 3PY 0.01464 0.00887 0.00041 0.00056 -0.00011 99 3PZ 0.00495 -0.00068 0.00020 -0.00051 0.00034 100 4XX 0.00065 0.00056 -0.00001 -0.00001 0.00005 101 4YY 0.00015 -0.00013 0.00002 0.00005 -0.00004 102 4ZZ 0.00008 -0.00012 0.00000 0.00003 -0.00002 103 4XY 0.00052 0.00073 0.00002 0.00005 -0.00002 104 4XZ -0.00031 0.00010 -0.00002 -0.00004 0.00001 105 4YZ 0.00024 0.00052 -0.00003 -0.00005 0.00004 106 14 H 1S 0.00272 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 0.00865 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 0.01281 0.01782 -0.00036 -0.00036 0.00122 123 2PX -0.00765 -0.01918 0.00072 0.00078 -0.00107 124 2PY -0.00765 -0.01918 0.00078 0.00072 -0.00107 125 2PZ 0.00929 0.00790 -0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03342 0.00118 0.00118 -0.00307 127 3PX 0.02445 0.04197 -0.00240 -0.00288 0.00350 128 3PY 0.02445 0.04197 -0.00288 -0.00240 0.00350 129 3PZ -0.02283 -0.01868 0.00134 0.00134 -0.00240 130 4S -0.02595 -0.01631 -0.00046 -0.00046 -0.00178 131 4PX -0.00503 -0.00239 0.00015 -0.00102 0.00097 132 4PY -0.00503 -0.00239 -0.00102 0.00015 0.00097 133 4PZ -0.03958 -0.02695 -0.00088 -0.00088 -0.00079 134 5XX 0.00774 0.00472 -0.00009 0.00042 0.00008 135 5YY 0.00774 0.00472 0.00042 -0.00009 0.00008 136 5ZZ -0.01285 -0.00799 -0.00031 -0.00031 0.00002 137 5XY 0.01317 0.00841 0.00069 0.00069 -0.00018 138 5XZ 0.00804 0.01051 -0.00014 -0.00058 0.00033 139 5YZ 0.00804 0.01051 -0.00058 -0.00014 0.00033 56 57 58 59 60 56 8 H 1S 0.20910 57 2S 0.13572 0.09548 58 3PX -0.00414 -0.00235 0.00026 59 3PY 0.00540 0.00286 -0.00010 0.00028 60 3PZ -0.00540 -0.00286 0.00010 -0.00015 0.00028 61 9 C 1S 0.00239 -0.00116 0.00003 0.00004 -0.00004 62 2S -0.00332 0.00104 -0.00011 -0.00019 0.00024 63 2PX 0.00382 0.01073 0.00040 0.00033 -0.00082 64 2PY -0.00121 -0.00153 -0.00051 0.00004 0.00029 65 2PZ -0.00885 -0.00327 0.00003 -0.00028 0.00049 66 3S -0.01645 -0.00901 -0.00034 -0.00005 0.00130 67 3PX -0.00495 0.00068 0.00034 -0.00020 -0.00051 68 3PY -0.00349 -0.00284 -0.00034 0.00012 0.00041 69 3PZ -0.01464 -0.00887 -0.00011 -0.00041 0.00056 70 4XX 0.00008 -0.00012 0.00002 0.00000 -0.00003 71 4YY 0.00065 0.00056 -0.00005 -0.00001 0.00001 72 4ZZ 0.00015 -0.00013 0.00004 0.00002 -0.00005 73 4XY 0.00031 -0.00010 0.00001 0.00002 -0.00004 74 4XZ 0.00024 0.00052 -0.00004 -0.00003 0.00005 75 4YZ -0.00052 -0.00073 -0.00002 -0.00002 0.00005 76 10 H 1S 0.00050 -0.00220 -0.00007 -0.00014 0.00015 77 2S -0.00220 -0.00406 -0.00017 -0.00018 0.00015 78 3PX 0.00007 0.00017 0.00001 0.00001 0.00000 79 3PY -0.00014 -0.00018 -0.00001 -0.00001 0.00001 80 3PZ -0.00015 -0.00015 0.00000 -0.00001 0.00001 81 11 H 1S 0.00272 0.00397 0.00007 0.00025 -0.00046 82 2S 0.00073 0.00066 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 0.00865 -0.00003 0.00013 -0.00008 88 3PX -0.00009 -0.00008 0.00000 0.00000 0.00000 89 3PY -0.00007 0.00013 0.00001 0.00000 0.00000 90 3PZ 0.00021 -0.00003 -0.00001 0.00001 0.00000 91 13 C 1S -0.00687 -0.00593 0.00023 0.00016 -0.00016 92 2S 0.01145 0.01103 -0.00039 -0.00026 0.00026 93 2PX 0.00746 0.01121 -0.00067 -0.00021 0.00021 94 2PY -0.02302 -0.03103 0.00090 0.00063 -0.00048 95 2PZ 0.02302 0.03103 -0.00090 -0.00048 0.00063 96 3S 0.04772 0.04007 -0.00069 0.00043 -0.00043 97 3PX 0.01548 0.01337 -0.00044 0.00016 -0.00016 98 3PY -0.01993 -0.02184 0.00056 -0.00009 -0.00026 99 3PZ 0.01993 0.02184 -0.00056 -0.00026 -0.00009 100 4XX 0.00017 0.00009 -0.00005 -0.00001 0.00001 101 4YY -0.00091 -0.00072 0.00003 0.00000 0.00000 102 4ZZ -0.00091 -0.00072 0.00003 0.00000 0.00000 103 4XY -0.00142 -0.00168 0.00005 0.00002 -0.00003 104 4XZ 0.00142 0.00168 -0.00005 -0.00003 0.00002 105 4YZ 0.00093 0.00061 -0.00003 -0.00001 0.00001 106 14 H 1S -0.01379 -0.01800 0.00045 0.00028 -0.00028 107 2S -0.01800 -0.01966 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 0.01281 0.01782 -0.00122 -0.00036 0.00036 123 2PX -0.00929 -0.00790 0.00097 0.00047 -0.00047 124 2PY -0.00765 -0.01918 0.00107 0.00072 -0.00078 125 2PZ 0.00765 0.01918 -0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03342 0.00307 0.00118 -0.00118 127 3PX 0.02283 0.01868 -0.00240 -0.00134 0.00134 128 3PY 0.02445 0.04197 -0.00350 -0.00240 0.00288 129 3PZ -0.02445 -0.04197 0.00350 0.00288 -0.00240 130 4S -0.02595 -0.01631 0.00178 -0.00046 0.00046 131 4PX 0.03958 0.02695 -0.00079 0.00088 -0.00088 132 4PY -0.00503 -0.00239 -0.00097 0.00015 0.00102 133 4PZ 0.00503 0.00239 0.00097 0.00102 0.00015 134 5XX -0.01285 -0.00799 -0.00002 -0.00031 0.00031 135 5YY 0.00774 0.00472 -0.00008 -0.00009 -0.00042 136 5ZZ 0.00774 0.00472 -0.00008 0.00042 0.00009 137 5XY -0.00804 -0.01051 0.00033 0.00014 -0.00058 138 5XZ 0.00804 0.01051 -0.00033 -0.00058 0.00014 139 5YZ -0.01317 -0.00841 -0.00018 -0.00069 0.00069 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.05465 0.30133 63 2PX -0.00425 0.00789 0.39847 64 2PY 0.00425 -0.00789 0.01576 0.39847 65 2PZ 0.00425 -0.00789 0.01576 -0.01576 0.39847 66 3S -0.18914 0.29760 -0.01081 0.01081 0.01081 67 3PX 0.00697 -0.00829 0.18840 0.01039 0.01039 68 3PY -0.00697 0.00829 0.01039 0.18840 -0.01039 69 3PZ -0.00697 0.00829 0.01039 -0.01039 0.18840 70 4XX -0.01492 -0.00666 -0.00489 -0.00103 -0.00103 71 4YY -0.01492 -0.00666 0.00103 0.00489 -0.00103 72 4ZZ -0.01492 -0.00666 0.00103 -0.00103 0.00489 73 4XY 0.00043 -0.00016 -0.00024 0.00024 -0.01793 74 4XZ 0.00043 -0.00016 -0.00024 -0.01793 0.00024 75 4YZ -0.00043 0.00016 -0.01793 -0.00024 -0.00024 76 10 H 1S -0.05685 0.10898 -0.15429 -0.15168 -0.15168 77 2S -0.01377 0.03383 -0.10372 -0.11352 -0.11352 78 3PX -0.00333 0.00575 0.00377 -0.00458 -0.00458 79 3PY -0.00343 0.00613 -0.00532 0.00191 -0.00534 80 3PZ -0.00343 0.00613 -0.00532 -0.00534 0.00191 81 11 H 1S -0.05685 0.10898 0.15168 0.15429 -0.15168 82 2S -0.01377 0.03383 0.11352 0.10372 -0.11352 83 3PX 0.00343 -0.00613 0.00191 -0.00532 0.00534 84 3PY 0.00333 -0.00575 -0.00458 0.00377 0.00458 85 3PZ -0.00343 0.00613 0.00534 0.00532 0.00191 86 12 H 1S -0.05685 0.10898 0.15168 -0.15168 0.15429 87 2S -0.01377 0.03383 0.11352 -0.11352 0.10372 88 3PX 0.00343 -0.00613 0.00191 0.00534 -0.00532 89 3PY -0.00343 0.00613 0.00534 0.00191 0.00532 90 3PZ 0.00333 -0.00575 -0.00458 0.00458 0.00377 91 13 C 1S -0.00212 0.00488 -0.00920 0.00920 -0.00107 92 2S 0.00488 -0.00949 0.01744 -0.01744 -0.00149 93 2PX 0.00920 -0.01744 0.02824 -0.03833 -0.00798 94 2PY -0.00920 0.01744 -0.03833 0.02824 0.00798 95 2PZ -0.00107 -0.00149 0.00798 -0.00798 -0.00246 96 3S 0.00375 -0.01094 0.04898 -0.04898 0.03183 97 3PX 0.00310 -0.00738 0.01007 -0.03859 0.00203 98 3PY -0.00310 0.00738 -0.03859 0.01007 -0.00203 99 3PZ -0.00255 0.00115 0.01401 -0.01401 0.00893 100 4XX -0.00031 0.00052 -0.00143 0.00168 0.00010 101 4YY -0.00031 0.00052 -0.00168 0.00143 0.00010 102 4ZZ -0.00005 0.00014 0.00101 -0.00101 -0.00149 103 4XY 0.00068 -0.00091 0.00251 -0.00251 -0.00121 104 4XZ 0.00048 -0.00104 0.00213 -0.00206 -0.00019 105 4YZ -0.00048 0.00104 -0.00206 0.00213 0.00019 106 14 H 1S 0.00239 -0.00332 0.00382 -0.00885 -0.00121 107 2S -0.00116 0.00104 0.01073 -0.00327 -0.00153 108 3PX 0.00003 -0.00011 0.00040 0.00003 -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 -0.00382 -0.00121 112 2S -0.00116 0.00104 0.00327 -0.01073 -0.00153 113 3PX 0.00004 -0.00024 0.00049 -0.00082 -0.00029 114 3PY -0.00003 0.00011 0.00003 0.00040 0.00051 115 3PZ 0.00004 -0.00019 0.00028 -0.00033 0.00004 116 16 H 1S -0.00687 0.01145 -0.02302 0.02302 0.00746 117 2S -0.00593 0.01103 -0.03103 0.03103 0.01121 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 0.00090 -0.00090 -0.00067 121 17 P 1S -0.00233 0.00377 -0.01137 0.01137 0.01137 122 2S 0.01051 -0.01726 0.05049 -0.05049 -0.05049 123 2PX 0.01475 -0.02772 0.04050 -0.05163 -0.05163 124 2PY -0.01475 0.02772 -0.05163 0.04050 0.05163 125 2PZ -0.01475 0.02772 -0.05163 0.05163 0.04050 126 3S -0.01630 0.02112 -0.11120 0.11120 0.11120 127 3PX -0.03311 0.06581 -0.11015 0.13035 0.13035 128 3PY 0.03311 -0.06581 0.13035 -0.11015 -0.13035 129 3PZ 0.03311 -0.06581 0.13035 -0.13035 -0.11015 130 4S 0.03149 -0.03141 -0.03786 0.03786 0.03786 131 4PX 0.00688 -0.00707 0.02340 0.04041 0.04041 132 4PY -0.00688 0.00707 0.04041 0.02340 -0.04041 133 4PZ -0.00688 0.00707 0.04041 -0.04041 0.02340 134 5XX -0.00077 0.00111 0.02047 0.00833 0.00833 135 5YY -0.00077 0.00111 -0.00833 -0.02047 0.00833 136 5ZZ -0.00077 0.00111 -0.00833 0.00833 -0.02047 137 5XY 0.00896 -0.01710 0.00991 -0.00991 -0.03530 138 5XZ 0.00896 -0.01710 0.00991 -0.03530 -0.00991 139 5YZ -0.00896 0.01710 -0.03530 0.00991 0.00991 66 67 68 69 70 66 3S 0.32710 67 3PX -0.02309 0.09282 68 3PY 0.02309 0.00477 0.09282 69 3PZ 0.02309 0.00477 -0.00477 0.09282 70 4XX -0.00574 -0.00197 -0.00081 -0.00081 0.00038 71 4YY -0.00574 0.00081 0.00197 -0.00081 0.00024 72 4ZZ -0.00574 0.00081 -0.00081 0.00197 0.00024 73 4XY -0.00089 -0.00031 0.00031 -0.00840 0.00002 74 4XZ -0.00089 -0.00031 -0.00840 0.00031 0.00002 75 4YZ 0.00089 -0.00840 -0.00031 -0.00031 0.00018 76 10 H 1S 0.10276 -0.07936 -0.06733 -0.06733 0.00038 77 2S 0.02820 -0.05144 -0.05179 -0.05179 0.00087 78 3PX 0.00533 0.00143 -0.00186 -0.00186 -0.00014 79 3PY 0.00630 -0.00276 0.00115 -0.00231 -0.00004 80 3PZ 0.00630 -0.00276 -0.00231 0.00115 -0.00004 81 11 H 1S 0.10276 0.06733 0.07936 -0.06733 -0.00381 82 2S 0.02820 0.05179 0.05144 -0.05179 -0.00186 83 3PX -0.00630 0.00115 -0.00276 0.00231 0.00010 84 3PY -0.00533 -0.00186 0.00143 0.00186 0.00014 85 3PZ 0.00630 0.00231 0.00276 0.00115 -0.00020 86 12 H 1S 0.10276 0.06733 -0.06733 0.07936 -0.00381 87 2S 0.02820 0.05179 -0.05179 0.05144 -0.00186 88 3PX -0.00630 0.00115 0.00231 -0.00276 0.00010 89 3PY 0.00630 0.00231 0.00115 0.00276 -0.00020 90 3PZ -0.00533 -0.00186 0.00186 0.00143 0.00014 91 13 C 1S 0.00375 -0.00310 0.00310 -0.00255 -0.00031 92 2S -0.01094 0.00738 -0.00738 0.00115 0.00052 93 2PX -0.04898 0.01007 -0.03859 -0.01401 0.00143 94 2PY 0.04898 -0.03859 0.01007 0.01401 -0.00168 95 2PZ 0.03183 -0.00203 0.00203 0.00893 0.00010 96 3S -0.01950 0.02191 -0.02191 0.01247 0.00033 97 3PX -0.02191 0.00184 -0.02684 -0.00460 0.00075 98 3PY 0.02191 -0.02684 0.00184 0.00460 -0.00045 99 3PZ 0.01247 0.00460 -0.00460 0.00851 -0.00005 100 4XX 0.00033 -0.00075 0.00045 -0.00005 -0.00002 101 4YY 0.00033 -0.00045 0.00075 -0.00005 0.00004 102 4ZZ 0.00066 0.00037 -0.00037 -0.00048 -0.00003 103 4XY -0.00251 0.00140 -0.00140 -0.00089 -0.00002 104 4XZ -0.00265 0.00195 -0.00100 -0.00061 0.00006 105 4YZ 0.00265 -0.00100 0.00195 0.00061 -0.00009 106 14 H 1S -0.01645 -0.00495 -0.01464 -0.00349 0.00008 107 2S -0.00901 0.00068 -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 0.00012 0.00000 111 15 H 1S -0.01645 0.01464 0.00495 -0.00349 0.00015 112 2S -0.00901 0.00887 -0.00068 -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 0.00012 0.00002 116 16 H 1S 0.04772 -0.01993 0.01993 0.01548 -0.00091 117 2S 0.04007 -0.02184 0.02184 0.01337 -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 0.00356 -0.00292 0.00292 0.00292 0.00014 122 2S -0.01013 0.01382 -0.01382 -0.01382 -0.00096 123 2PX -0.03934 0.02104 -0.02417 -0.02417 0.00190 124 2PY 0.03934 -0.02417 0.02104 0.02417 0.00105 125 2PZ 0.03934 -0.02417 0.02417 0.02104 0.00105 126 3S -0.00087 -0.03385 0.03385 0.03385 0.00188 127 3PX 0.07885 -0.05643 0.06020 0.06020 -0.00399 128 3PY -0.07885 0.06020 -0.05643 -0.06020 -0.00119 129 3PZ -0.07885 0.06020 -0.06020 -0.05643 -0.00119 130 4S -0.03848 -0.01020 0.01020 0.01020 0.00105 131 4PX -0.01777 0.01111 0.01353 0.01353 -0.00085 132 4PY 0.01777 0.01353 0.01111 -0.01353 -0.00107 133 4PZ 0.01777 0.01353 -0.01353 0.01111 -0.00107 134 5XX 0.00139 0.01154 0.00521 0.00521 -0.00034 135 5YY 0.00139 -0.00521 -0.01154 0.00521 0.00012 136 5ZZ 0.00139 -0.00521 0.00521 -0.01154 0.00012 137 5XY -0.02500 0.00696 -0.00696 -0.01764 0.00023 138 5XZ -0.02500 0.00696 -0.01764 -0.00696 0.00023 139 5YZ 0.02500 -0.01764 0.00696 0.00696 -0.00048 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00024 0.00038 73 4XY 0.00002 -0.00018 0.00087 74 4XZ -0.00018 0.00002 0.00001 0.00087 75 4YZ -0.00002 -0.00002 -0.00001 -0.00001 0.00087 76 10 H 1S -0.00381 -0.00381 0.00670 0.00670 0.00692 77 2S -0.00186 -0.00186 0.00522 0.00522 0.00476 78 3PX -0.00014 -0.00014 0.00021 0.00021 -0.00016 79 3PY -0.00010 -0.00020 0.00022 -0.00010 0.00024 80 3PZ -0.00020 -0.00010 -0.00010 0.00022 0.00024 81 11 H 1S 0.00038 -0.00381 0.00670 -0.00692 -0.00670 82 2S 0.00087 -0.00186 0.00522 -0.00476 -0.00522 83 3PX 0.00004 0.00020 -0.00022 0.00024 -0.00010 84 3PY 0.00014 0.00014 -0.00021 -0.00016 0.00021 85 3PZ -0.00004 -0.00010 -0.00010 -0.00024 -0.00022 86 12 H 1S -0.00381 0.00038 -0.00692 0.00670 -0.00670 87 2S -0.00186 0.00087 -0.00476 0.00522 -0.00522 88 3PX 0.00020 0.00004 0.00024 -0.00022 -0.00010 89 3PY -0.00010 -0.00004 -0.00024 -0.00010 -0.00022 90 3PZ 0.00014 0.00014 -0.00016 -0.00021 0.00021 91 13 C 1S -0.00031 -0.00005 0.00068 -0.00048 0.00048 92 2S 0.00052 0.00014 -0.00091 0.00104 -0.00104 93 2PX 0.00168 -0.00101 -0.00251 0.00213 -0.00206 94 2PY -0.00143 0.00101 0.00251 -0.00206 0.00213 95 2PZ 0.00010 -0.00149 -0.00121 0.00019 -0.00019 96 3S 0.00033 0.00066 -0.00251 0.00265 -0.00265 97 3PX 0.00045 -0.00037 -0.00140 0.00195 -0.00100 98 3PY -0.00075 0.00037 0.00140 -0.00100 0.00195 99 3PZ -0.00005 -0.00048 -0.00089 0.00061 -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 -0.00142 0.00142 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 0.00410 0.00410 -0.00410 123 2PX -0.00105 -0.00105 0.00174 0.00174 -0.00366 124 2PY -0.00190 0.00105 -0.00174 -0.00366 0.00174 125 2PZ 0.00105 -0.00190 -0.00366 -0.00174 0.00174 126 3S 0.00188 0.00188 -0.00928 -0.00928 0.00928 127 3PX 0.00119 0.00119 -0.00390 -0.00390 0.00845 128 3PY 0.00399 -0.00119 0.00390 0.00845 -0.00390 129 3PZ -0.00119 0.00399 0.00845 0.00390 -0.00390 130 4S 0.00105 0.00105 -0.00276 -0.00276 0.00276 131 4PX 0.00107 0.00107 -0.00145 -0.00145 -0.00044 132 4PY 0.00085 -0.00107 0.00145 -0.00044 -0.00145 133 4PZ -0.00107 0.00085 -0.00044 0.00145 -0.00145 134 5XX 0.00012 0.00012 -0.00026 -0.00026 -0.00080 135 5YY -0.00034 0.00012 -0.00026 0.00080 0.00026 136 5ZZ 0.00012 -0.00034 0.00080 -0.00026 0.00026 137 5XY 0.00023 0.00048 0.00207 0.00019 -0.00019 138 5XZ 0.00048 0.00023 0.00019 0.00207 -0.00019 139 5YZ -0.00023 -0.00023 -0.00019 -0.00019 0.00207 76 77 78 79 80 76 10 H 1S 0.20910 77 2S 0.13572 0.09548 78 3PX 0.00414 0.00235 0.00026 79 3PY 0.00540 0.00286 0.00010 0.00028 80 3PZ 0.00540 0.00286 0.00010 0.00015 0.00028 81 11 H 1S -0.01753 -0.02618 0.00350 0.00291 -0.00244 82 2S -0.02618 -0.02206 0.00186 0.00113 -0.00268 83 3PX -0.00291 -0.00113 -0.00010 -0.00025 -0.00006 84 3PY -0.00350 -0.00186 -0.00025 -0.00010 -0.00008 85 3PZ -0.00244 -0.00268 0.00008 0.00006 0.00000 86 12 H 1S -0.01753 -0.02618 0.00350 -0.00244 0.00291 87 2S -0.02618 -0.02206 0.00186 -0.00268 0.00113 88 3PX -0.00291 -0.00113 -0.00010 -0.00006 -0.00025 89 3PY -0.00244 -0.00268 0.00008 0.00000 0.00006 90 3PZ -0.00350 -0.00186 -0.00025 -0.00008 -0.00010 91 13 C 1S 0.00239 -0.00116 -0.00003 0.00004 0.00004 92 2S -0.00332 0.00104 0.00011 -0.00024 -0.00019 93 2PX -0.00382 -0.01073 0.00040 -0.00082 -0.00033 94 2PY 0.00885 0.00327 0.00003 0.00049 0.00028 95 2PZ -0.00121 -0.00153 0.00051 -0.00029 0.00004 96 3S -0.01645 -0.00901 0.00034 -0.00130 -0.00005 97 3PX 0.00495 -0.00068 0.00034 -0.00051 0.00020 98 3PY 0.01464 0.00887 -0.00011 0.00056 0.00041 99 3PZ -0.00349 -0.00284 0.00034 -0.00041 0.00012 100 4XX 0.00008 -0.00012 -0.00002 0.00003 0.00000 101 4YY 0.00015 -0.00013 -0.00004 0.00005 0.00002 102 4ZZ 0.00065 0.00056 0.00005 -0.00001 -0.00001 103 4XY 0.00024 0.00052 0.00004 -0.00005 -0.00003 104 4XZ -0.00031 0.00010 0.00001 -0.00004 -0.00002 105 4YZ 0.00052 0.00073 -0.00002 0.00005 0.00002 106 14 H 1S 0.00050 -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 0.00865 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 0.01281 0.01782 0.00122 -0.00036 -0.00036 123 2PX 0.00929 0.00790 0.00097 -0.00047 -0.00047 124 2PY -0.00765 -0.01918 -0.00107 0.00072 0.00078 125 2PZ -0.00765 -0.01918 -0.00107 0.00078 0.00072 126 3S -0.03420 -0.03342 -0.00307 0.00118 0.00118 127 3PX -0.02283 -0.01868 -0.00240 0.00134 0.00134 128 3PY 0.02445 0.04197 0.00350 -0.00240 -0.00288 129 3PZ 0.02445 0.04197 0.00350 -0.00288 -0.00240 130 4S -0.02595 -0.01631 -0.00178 -0.00046 -0.00046 131 4PX -0.03958 -0.02695 -0.00079 -0.00088 -0.00088 132 4PY -0.00503 -0.00239 0.00097 0.00015 -0.00102 133 4PZ -0.00503 -0.00239 0.00097 -0.00102 0.00015 134 5XX -0.01285 -0.00799 0.00002 -0.00031 -0.00031 135 5YY 0.00774 0.00472 0.00008 -0.00009 0.00042 136 5ZZ 0.00774 0.00472 0.00008 0.00042 -0.00009 137 5XY 0.00804 0.01051 0.00033 -0.00014 -0.00058 138 5XZ 0.00804 0.01051 0.00033 -0.00058 -0.00014 139 5YZ 0.01317 0.00841 -0.00018 0.00069 0.00069 81 82 83 84 85 81 11 H 1S 0.20910 82 2S 0.13572 0.09548 83 3PX -0.00540 -0.00286 0.00028 84 3PY -0.00414 -0.00235 0.00010 0.00026 85 3PZ 0.00540 0.00286 -0.00015 -0.00010 0.00028 86 12 H 1S -0.01753 -0.02618 0.00244 -0.00350 0.00291 87 2S -0.02618 -0.02206 0.00268 -0.00186 0.00113 88 3PX 0.00244 0.00268 0.00000 0.00008 -0.00006 89 3PY 0.00291 0.00113 -0.00006 -0.00010 0.00025 90 3PZ -0.00350 -0.00186 0.00008 0.00025 -0.00010 91 13 C 1S 0.00239 -0.00116 -0.00004 0.00003 0.00004 92 2S -0.00332 0.00104 0.00024 -0.00011 -0.00019 93 2PX -0.00885 -0.00327 0.00049 0.00003 -0.00028 94 2PY 0.00382 0.01073 -0.00082 0.00040 0.00033 95 2PZ -0.00121 -0.00153 0.00029 -0.00051 0.00004 96 3S -0.01645 -0.00901 0.00130 -0.00034 -0.00005 97 3PX -0.01464 -0.00887 0.00056 -0.00011 -0.00041 98 3PY -0.00495 0.00068 -0.00051 0.00034 -0.00020 99 3PZ -0.00349 -0.00284 0.00041 -0.00034 0.00012 100 4XX 0.00015 -0.00013 -0.00005 0.00004 0.00002 101 4YY 0.00008 -0.00012 -0.00003 0.00002 0.00000 102 4ZZ 0.00065 0.00056 0.00001 -0.00005 -0.00001 103 4XY 0.00024 0.00052 0.00005 -0.00004 -0.00003 104 4XZ -0.00052 -0.00073 0.00005 -0.00002 -0.00002 105 4YZ 0.00031 -0.00010 -0.00004 0.00001 0.00002 106 14 H 1S -0.00092 0.00559 -0.00009 0.00021 -0.00007 107 2S 0.00559 0.00865 -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 0.01281 0.01782 0.00036 -0.00122 -0.00036 123 2PX 0.00765 0.01918 0.00072 -0.00107 -0.00078 124 2PY -0.00929 -0.00790 -0.00047 0.00097 0.00047 125 2PZ -0.00765 -0.01918 -0.00078 0.00107 0.00072 126 3S -0.03420 -0.03342 -0.00118 0.00307 0.00118 127 3PX -0.02445 -0.04197 -0.00240 0.00350 0.00288 128 3PY 0.02283 0.01868 0.00134 -0.00240 -0.00134 129 3PZ 0.02445 0.04197 0.00288 -0.00350 -0.00240 130 4S -0.02595 -0.01631 0.00046 0.00178 -0.00046 131 4PX 0.00503 0.00239 0.00015 0.00097 0.00102 132 4PY 0.03958 0.02695 -0.00088 -0.00079 0.00088 133 4PZ -0.00503 -0.00239 0.00102 -0.00097 0.00015 134 5XX 0.00774 0.00472 0.00009 -0.00008 0.00042 135 5YY -0.01285 -0.00799 0.00031 -0.00002 -0.00031 136 5ZZ 0.00774 0.00472 -0.00042 -0.00008 -0.00009 137 5XY 0.00804 0.01051 0.00014 -0.00033 -0.00058 138 5XZ -0.01317 -0.00841 0.00069 -0.00018 -0.00069 139 5YZ -0.00804 -0.01051 -0.00058 0.00033 0.00014 86 87 88 89 90 86 12 H 1S 0.20910 87 2S 0.13572 0.09548 88 3PX -0.00540 -0.00286 0.00028 89 3PY 0.00540 0.00286 -0.00015 0.00028 90 3PZ -0.00414 -0.00235 0.00010 -0.00010 0.00026 91 13 C 1S -0.00687 -0.00593 -0.00016 0.00016 0.00023 92 2S 0.01145 0.01103 0.00026 -0.00026 -0.00039 93 2PX 0.02302 0.03103 0.00063 -0.00048 -0.00090 94 2PY -0.02302 -0.03103 -0.00048 0.00063 0.00090 95 2PZ 0.00746 0.01121 0.00021 -0.00021 -0.00067 96 3S 0.04772 0.04007 -0.00043 0.00043 -0.00069 97 3PX 0.01993 0.02184 -0.00009 -0.00026 -0.00056 98 3PY -0.01993 -0.02184 -0.00026 -0.00009 0.00056 99 3PZ 0.01548 0.01337 -0.00016 0.00016 -0.00044 100 4XX -0.00091 -0.00072 0.00000 0.00000 0.00003 101 4YY -0.00091 -0.00072 0.00000 0.00000 0.00003 102 4ZZ 0.00017 0.00009 0.00001 -0.00001 -0.00005 103 4XY 0.00093 0.00061 0.00001 -0.00001 -0.00003 104 4XZ 0.00142 0.00168 0.00002 -0.00003 -0.00005 105 4YZ -0.00142 -0.00168 -0.00003 0.00002 0.00005 106 14 H 1S 0.00272 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 -0.01379 -0.01800 -0.00028 0.00028 0.00045 117 2S -0.01800 -0.01966 -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 0.01281 0.01782 0.00036 -0.00036 -0.00122 123 2PX 0.00765 0.01918 0.00072 -0.00078 -0.00107 124 2PY -0.00765 -0.01918 -0.00078 0.00072 0.00107 125 2PZ -0.00929 -0.00790 -0.00047 0.00047 0.00097 126 3S -0.03420 -0.03342 -0.00118 0.00118 0.00307 127 3PX -0.02445 -0.04197 -0.00240 0.00288 0.00350 128 3PY 0.02445 0.04197 0.00288 -0.00240 -0.00350 129 3PZ 0.02283 0.01868 0.00134 -0.00134 -0.00240 130 4S -0.02595 -0.01631 0.00046 -0.00046 0.00178 131 4PX 0.00503 0.00239 0.00015 0.00102 0.00097 132 4PY -0.00503 -0.00239 0.00102 0.00015 -0.00097 133 4PZ 0.03958 0.02695 -0.00088 0.00088 -0.00079 134 5XX 0.00774 0.00472 0.00009 0.00042 -0.00008 135 5YY 0.00774 0.00472 -0.00042 -0.00009 -0.00008 136 5ZZ -0.01285 -0.00799 0.00031 -0.00031 -0.00002 137 5XY -0.01317 -0.00841 0.00069 -0.00069 -0.00018 138 5XZ 0.00804 0.01051 0.00014 -0.00058 -0.00033 139 5YZ -0.00804 -0.01051 -0.00058 0.00014 0.00033 91 92 93 94 95 91 13 C 1S 2.05229 92 2S -0.05465 0.30133 93 2PX 0.00425 -0.00789 0.39847 94 2PY -0.00425 0.00789 0.01576 0.39847 95 2PZ 0.00425 -0.00789 -0.01576 0.01576 0.39847 96 3S -0.18914 0.29760 0.01081 -0.01081 0.01081 97 3PX -0.00697 0.00829 0.18840 0.01039 -0.01039 98 3PY 0.00697 -0.00829 0.01039 0.18840 0.01039 99 3PZ -0.00697 0.00829 -0.01039 0.01039 0.18840 100 4XX -0.01492 -0.00666 0.00489 0.00103 -0.00103 101 4YY -0.01492 -0.00666 -0.00103 -0.00489 -0.00103 102 4ZZ -0.01492 -0.00666 -0.00103 0.00103 0.00489 103 4XY 0.00043 -0.00016 0.00024 -0.00024 -0.01793 104 4XZ -0.00043 0.00016 -0.00024 -0.01793 -0.00024 105 4YZ 0.00043 -0.00016 -0.01793 -0.00024 0.00024 106 14 H 1S -0.05685 0.10898 0.15429 0.15168 -0.15168 107 2S -0.01377 0.03383 0.10372 0.11352 -0.11352 108 3PX 0.00333 -0.00575 0.00377 -0.00458 0.00458 109 3PY 0.00343 -0.00613 -0.00532 0.00191 0.00534 110 3PZ -0.00343 0.00613 0.00532 0.00534 0.00191 111 15 H 1S -0.05685 0.10898 -0.15168 -0.15429 -0.15168 112 2S -0.01377 0.03383 -0.11352 -0.10372 -0.11352 113 3PX -0.00343 0.00613 0.00191 -0.00532 -0.00534 114 3PY -0.00333 0.00575 -0.00458 0.00377 -0.00458 115 3PZ -0.00343 0.00613 -0.00534 -0.00532 0.00191 116 16 H 1S -0.05685 0.10898 -0.15168 0.15168 0.15429 117 2S -0.01377 0.03383 -0.11352 0.11352 0.10372 118 3PX -0.00343 0.00613 0.00191 0.00534 0.00532 119 3PY 0.00343 -0.00613 0.00534 0.00191 -0.00532 120 3PZ 0.00333 -0.00575 0.00458 -0.00458 0.00377 121 17 P 1S -0.00233 0.00377 0.01137 -0.01137 0.01137 122 2S 0.01051 -0.01726 -0.05049 0.05049 -0.05049 123 2PX -0.01475 0.02772 0.04050 -0.05163 0.05163 124 2PY 0.01475 -0.02772 -0.05163 0.04050 -0.05163 125 2PZ -0.01475 0.02772 0.05163 -0.05163 0.04050 126 3S -0.01630 0.02112 0.11120 -0.11120 0.11120 127 3PX 0.03311 -0.06581 -0.11015 0.13035 -0.13035 128 3PY -0.03311 0.06581 0.13035 -0.11015 0.13035 129 3PZ 0.03311 -0.06581 -0.13035 0.13035 -0.11015 130 4S 0.03149 -0.03141 0.03786 -0.03786 0.03786 131 4PX -0.00688 0.00707 0.02340 0.04041 -0.04041 132 4PY 0.00688 -0.00707 0.04041 0.02340 0.04041 133 4PZ -0.00688 0.00707 -0.04041 0.04041 0.02340 134 5XX -0.00077 0.00111 -0.02047 -0.00833 0.00833 135 5YY -0.00077 0.00111 0.00833 0.02047 0.00833 136 5ZZ -0.00077 0.00111 0.00833 -0.00833 -0.02047 137 5XY 0.00896 -0.01710 -0.00991 0.00991 -0.03530 138 5XZ -0.00896 0.01710 0.00991 -0.03530 0.00991 139 5YZ 0.00896 -0.01710 -0.03530 0.00991 -0.00991 96 97 98 99 100 96 3S 0.32710 97 3PX 0.02309 0.09282 98 3PY -0.02309 0.00477 0.09282 99 3PZ 0.02309 -0.00477 0.00477 0.09282 100 4XX -0.00574 0.00197 0.00081 -0.00081 0.00038 101 4YY -0.00574 -0.00081 -0.00197 -0.00081 0.00024 102 4ZZ -0.00574 -0.00081 0.00081 0.00197 0.00024 103 4XY -0.00089 0.00031 -0.00031 -0.00840 0.00002 104 4XZ 0.00089 -0.00031 -0.00840 -0.00031 -0.00002 105 4YZ -0.00089 -0.00840 -0.00031 0.00031 -0.00018 106 14 H 1S 0.10276 0.07936 0.06733 -0.06733 0.00038 107 2S 0.02820 0.05144 0.05179 -0.05179 0.00087 108 3PX -0.00533 0.00143 -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 0.10276 -0.06733 -0.07936 -0.06733 -0.00381 112 2S 0.02820 -0.05179 -0.05144 -0.05179 -0.00186 113 3PX 0.00630 0.00115 -0.00276 -0.00231 -0.00010 114 3PY 0.00533 -0.00186 0.00143 -0.00186 -0.00014 115 3PZ 0.00630 -0.00231 -0.00276 0.00115 -0.00020 116 16 H 1S 0.10276 -0.06733 0.06733 0.07936 -0.00381 117 2S 0.02820 -0.05179 0.05179 0.05144 -0.00186 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 -0.00533 0.00186 -0.00186 0.00143 0.00014 121 17 P 1S 0.00356 0.00292 -0.00292 0.00292 0.00014 122 2S -0.01013 -0.01382 0.01382 -0.01382 -0.00096 123 2PX 0.03934 0.02104 -0.02417 0.02417 -0.00190 124 2PY -0.03934 -0.02417 0.02104 -0.02417 -0.00105 125 2PZ 0.03934 0.02417 -0.02417 0.02104 0.00105 126 3S -0.00087 0.03385 -0.03385 0.03385 0.00188 127 3PX -0.07885 -0.05643 0.06020 -0.06020 0.00399 128 3PY 0.07885 0.06020 -0.05643 0.06020 0.00119 129 3PZ -0.07885 -0.06020 0.06020 -0.05643 -0.00119 130 4S -0.03848 0.01020 -0.01020 0.01020 0.00105 131 4PX 0.01777 0.01111 0.01353 -0.01353 0.00085 132 4PY -0.01777 0.01353 0.01111 0.01353 0.00107 133 4PZ 0.01777 -0.01353 0.01353 0.01111 -0.00107 134 5XX 0.00139 -0.01154 -0.00521 0.00521 -0.00034 135 5YY 0.00139 0.00521 0.01154 0.00521 0.00012 136 5ZZ 0.00139 0.00521 -0.00521 -0.01154 0.00012 137 5XY -0.02500 -0.00696 0.00696 -0.01764 0.00023 138 5XZ 0.02500 0.00696 -0.01764 0.00696 -0.00023 139 5YZ -0.02500 -0.01764 0.00696 -0.00696 0.00048 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00024 0.00038 103 4XY 0.00002 -0.00018 0.00087 104 4XZ 0.00018 -0.00002 -0.00001 0.00087 105 4YZ 0.00002 0.00002 0.00001 -0.00001 0.00087 106 14 H 1S -0.00381 -0.00381 0.00670 -0.00670 -0.00692 107 2S -0.00186 -0.00186 0.00522 -0.00522 -0.00476 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 0.00038 -0.00381 0.00670 0.00692 0.00670 112 2S 0.00087 -0.00186 0.00522 0.00476 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 -0.00381 0.00038 -0.00692 -0.00670 0.00670 117 2S -0.00186 0.00087 -0.00476 -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 0.00410 -0.00410 0.00410 123 2PX 0.00105 0.00105 -0.00174 0.00174 -0.00366 124 2PY 0.00190 -0.00105 0.00174 -0.00366 0.00174 125 2PZ 0.00105 -0.00190 -0.00366 0.00174 -0.00174 126 3S 0.00188 0.00188 -0.00928 0.00928 -0.00928 127 3PX -0.00119 -0.00119 0.00390 -0.00390 0.00845 128 3PY -0.00399 0.00119 -0.00390 0.00845 -0.00390 129 3PZ -0.00119 0.00399 0.00845 -0.00390 0.00390 130 4S 0.00105 0.00105 -0.00276 0.00276 -0.00276 131 4PX -0.00107 -0.00107 0.00145 -0.00145 -0.00044 132 4PY -0.00085 0.00107 -0.00145 -0.00044 -0.00145 133 4PZ -0.00107 0.00085 -0.00044 -0.00145 0.00145 134 5XX 0.00012 0.00012 -0.00026 0.00026 0.00080 135 5YY -0.00034 0.00012 -0.00026 -0.00080 -0.00026 136 5ZZ 0.00012 -0.00034 0.00080 0.00026 -0.00026 137 5XY 0.00023 0.00048 0.00207 -0.00019 0.00019 138 5XZ -0.00048 -0.00023 -0.00019 0.00207 -0.00019 139 5YZ 0.00023 0.00023 0.00019 -0.00019 0.00207 106 107 108 109 110 106 14 H 1S 0.20910 107 2S 0.13572 0.09548 108 3PX -0.00414 -0.00235 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 -0.01753 -0.02618 -0.00350 -0.00291 -0.00244 112 2S -0.02618 -0.02206 -0.00186 -0.00113 -0.00268 113 3PX 0.00291 0.00113 -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 -0.01753 -0.02618 -0.00350 0.00244 0.00291 117 2S -0.02618 -0.02206 -0.00186 0.00268 0.00113 118 3PX 0.00291 0.00113 -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 0.01281 0.01782 -0.00122 0.00036 -0.00036 123 2PX -0.00929 -0.00790 0.00097 -0.00047 0.00047 124 2PY 0.00765 0.01918 -0.00107 0.00072 -0.00078 125 2PZ -0.00765 -0.01918 0.00107 -0.00078 0.00072 126 3S -0.03420 -0.03342 0.00307 -0.00118 0.00118 127 3PX 0.02283 0.01868 -0.00240 0.00134 -0.00134 128 3PY -0.02445 -0.04197 0.00350 -0.00240 0.00288 129 3PZ 0.02445 0.04197 -0.00350 0.00288 -0.00240 130 4S -0.02595 -0.01631 0.00178 0.00046 -0.00046 131 4PX 0.03958 0.02695 -0.00079 -0.00088 0.00088 132 4PY 0.00503 0.00239 0.00097 0.00015 0.00102 133 4PZ -0.00503 -0.00239 -0.00097 0.00102 0.00015 134 5XX -0.01285 -0.00799 -0.00002 0.00031 -0.00031 135 5YY 0.00774 0.00472 -0.00008 0.00009 0.00042 136 5ZZ 0.00774 0.00472 -0.00008 -0.00042 -0.00009 137 5XY 0.00804 0.01051 -0.00033 0.00014 -0.00058 138 5XZ -0.00804 -0.01051 0.00033 -0.00058 0.00014 139 5YZ -0.01317 -0.00841 -0.00018 0.00069 -0.00069 111 112 113 114 115 111 15 H 1S 0.20910 112 2S 0.13572 0.09548 113 3PX 0.00540 0.00286 0.00028 114 3PY 0.00414 0.00235 0.00010 0.00026 115 3PZ 0.00540 0.00286 0.00015 0.00010 0.00028 116 16 H 1S -0.01753 -0.02618 -0.00244 0.00350 0.00291 117 2S -0.02618 -0.02206 -0.00268 0.00186 0.00113 118 3PX -0.00244 -0.00268 0.00000 0.00008 0.00006 119 3PY -0.00291 -0.00113 -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 0.01281 0.01782 -0.00036 0.00122 -0.00036 123 2PX -0.00765 -0.01918 0.00072 -0.00107 0.00078 124 2PY 0.00929 0.00790 -0.00047 0.00097 -0.00047 125 2PZ -0.00765 -0.01918 0.00078 -0.00107 0.00072 126 3S -0.03420 -0.03342 0.00118 -0.00307 0.00118 127 3PX 0.02445 0.04197 -0.00240 0.00350 -0.00288 128 3PY -0.02283 -0.01868 0.00134 -0.00240 0.00134 129 3PZ 0.02445 0.04197 -0.00288 0.00350 -0.00240 130 4S -0.02595 -0.01631 -0.00046 -0.00178 -0.00046 131 4PX -0.00503 -0.00239 0.00015 0.00097 -0.00102 132 4PY -0.03958 -0.02695 -0.00088 -0.00079 -0.00088 133 4PZ -0.00503 -0.00239 -0.00102 0.00097 0.00015 134 5XX 0.00774 0.00472 -0.00009 0.00008 0.00042 135 5YY -0.01285 -0.00799 -0.00031 0.00002 -0.00031 136 5ZZ 0.00774 0.00472 0.00042 0.00008 -0.00009 137 5XY 0.00804 0.01051 -0.00014 0.00033 -0.00058 138 5XZ 0.01317 0.00841 0.00069 -0.00018 0.00069 139 5YZ 0.00804 0.01051 -0.00058 0.00033 -0.00014 116 117 118 119 120 116 16 H 1S 0.20910 117 2S 0.13572 0.09548 118 3PX 0.00540 0.00286 0.00028 119 3PY -0.00540 -0.00286 -0.00015 0.00028 120 3PZ -0.00414 -0.00235 -0.00010 0.00010 0.00026 121 17 P 1S -0.00308 -0.00481 0.00001 -0.00001 0.00029 122 2S 0.01281 0.01782 -0.00036 0.00036 -0.00122 123 2PX -0.00765 -0.01918 0.00072 -0.00078 0.00107 124 2PY 0.00765 0.01918 -0.00078 0.00072 -0.00107 125 2PZ -0.00929 -0.00790 0.00047 -0.00047 0.00097 126 3S -0.03420 -0.03342 0.00118 -0.00118 0.00307 127 3PX 0.02445 0.04197 -0.00240 0.00288 -0.00350 128 3PY -0.02445 -0.04197 0.00288 -0.00240 0.00350 129 3PZ 0.02283 0.01868 -0.00134 0.00134 -0.00240 130 4S -0.02595 -0.01631 -0.00046 0.00046 0.00178 131 4PX -0.00503 -0.00239 0.00015 0.00102 -0.00097 132 4PY 0.00503 0.00239 0.00102 0.00015 0.00097 133 4PZ 0.03958 0.02695 0.00088 -0.00088 -0.00079 134 5XX 0.00774 0.00472 -0.00009 -0.00042 -0.00008 135 5YY 0.00774 0.00472 0.00042 0.00009 -0.00008 136 5ZZ -0.01285 -0.00799 -0.00031 0.00031 -0.00002 137 5XY -0.01317 -0.00841 -0.00069 0.00069 -0.00018 138 5XZ -0.00804 -0.01051 0.00014 -0.00058 0.00033 139 5YZ 0.00804 0.01051 -0.00058 0.00014 -0.00033 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.57563 2.28871 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 -0.25276 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.13836 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.13836 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13836 130 4S 0.04507 -0.15533 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.05606 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.05606 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05606 134 5XX 0.02824 -0.03423 0.00000 0.00000 0.00000 135 5YY 0.02824 -0.03423 0.00000 0.00000 0.00000 136 5ZZ 0.02824 -0.03423 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.02487 138 5XZ 0.00000 0.00000 0.00000 -0.02487 0.00000 139 5YZ 0.00000 0.00000 -0.02487 0.00000 0.00000 126 127 128 129 130 126 3S 0.91141 127 3PX 0.00000 0.51054 128 3PY 0.00000 0.00000 0.51054 129 3PZ 0.00000 0.00000 0.00000 0.51054 130 4S 0.23815 0.00000 0.00000 0.00000 0.08862 131 4PX 0.00000 0.08825 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.08825 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.08825 0.00000 134 5XX -0.01162 0.00000 0.00000 0.00000 -0.00200 135 5YY -0.01162 0.00000 0.00000 0.00000 -0.00200 136 5ZZ -0.01162 0.00000 0.00000 0.00000 -0.00200 137 5XY 0.00000 0.00000 0.00000 0.07021 0.00000 138 5XZ 0.00000 0.00000 0.07021 0.00000 0.00000 139 5YZ 0.00000 0.07021 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04364 132 4PY 0.00000 0.04364 133 4PZ 0.00000 0.00000 0.04364 134 5XX 0.00000 0.00000 0.00000 0.00637 135 5YY 0.00000 0.00000 0.00000 -0.00173 0.00637 136 5ZZ 0.00000 0.00000 0.00000 -0.00173 -0.00173 137 5XY 0.00000 0.00000 -0.00065 0.00000 0.00000 138 5XZ 0.00000 -0.00065 0.00000 0.00000 0.00000 139 5YZ -0.00065 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00637 137 5XY 0.00000 0.01563 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 0.30133 3 2PX 0.00000 0.00000 0.39847 4 2PY 0.00000 0.00000 0.00000 0.39847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39847 6 3S -0.03485 0.24173 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 10 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 11 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 12 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 17 2S -0.00126 0.01606 0.01751 0.01751 0.01573 18 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 19 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 20 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 21 3 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 22 2S -0.00126 0.01606 0.01573 0.01751 0.01751 23 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 24 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 25 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 26 4 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 27 2S -0.00126 0.01606 0.01751 0.01573 0.01751 28 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 29 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 30 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 33 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 34 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00016 -0.00074 -0.00074 0.00000 37 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 38 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00004 -0.00007 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00001 0.00004 0.00004 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00001 -0.00007 -0.00004 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 65 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 66 3S 0.00000 -0.00016 0.00000 -0.00074 -0.00074 67 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 68 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 69 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00004 0.00004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00000 -0.00007 -0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 -0.00004 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 93 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 96 3S 0.00000 -0.00016 -0.00074 0.00000 -0.00074 97 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 98 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 99 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00007 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 0.00254 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 6 7 8 9 10 6 3S 0.32710 7 3PX 0.00000 0.09282 8 3PY 0.00000 0.00000 0.09282 9 3PZ 0.00000 0.00000 0.00000 0.09282 10 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 12 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 17 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 18 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 19 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 20 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 21 3 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 22 2S 0.01983 0.01712 0.01753 0.01753 0.00033 23 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 24 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 25 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 26 4 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 27 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 28 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 29 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 30 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 31 5 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 32 2S -0.00016 -0.00027 -0.00027 0.00000 0.00000 33 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 34 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 36 3S -0.00138 -0.00252 -0.00252 0.00000 0.00001 37 3PX -0.00252 -0.00021 -0.00502 0.00000 0.00002 38 3PY -0.00252 -0.00502 -0.00021 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 40 4XX 0.00001 0.00002 0.00002 0.00000 0.00000 41 4YY 0.00001 0.00002 0.00002 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00003 0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00009 -0.00026 0.00005 0.00001 0.00000 47 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 48 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00002 0.00003 0.00003 0.00000 0.00000 52 2S 0.00044 0.00050 0.00050 0.00007 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00009 0.00005 -0.00026 0.00001 0.00000 57 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S -0.00016 0.00000 -0.00027 -0.00027 0.00000 63 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 64 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 65 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 66 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 67 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 68 3PY -0.00252 0.00000 -0.00021 -0.00502 -0.00001 69 3PZ -0.00252 0.00000 -0.00502 -0.00021 -0.00001 70 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 71 4YY 0.00001 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00002 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 0.00000 0.00004 0.00004 0.00000 76 10 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 77 2S 0.00044 0.00007 0.00050 0.00050 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00009 0.00001 0.00005 -0.00026 0.00000 82 2S -0.00047 0.00007 -0.00004 -0.00096 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 86 12 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 87 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 93 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 94 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 95 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 96 3S -0.00138 -0.00252 0.00000 -0.00252 0.00001 97 3PX -0.00252 -0.00021 0.00000 -0.00502 0.00002 98 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 99 3PZ -0.00252 -0.00502 0.00000 -0.00021 0.00002 100 4XX 0.00001 0.00002 0.00000 0.00002 0.00000 101 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 102 4ZZ 0.00001 0.00002 0.00000 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00009 0.00005 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 -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00025 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00008 0.00038 13 4XY 0.00000 0.00000 0.00087 14 4XZ 0.00000 0.00000 0.00000 0.00087 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 17 2S -0.00070 0.00033 0.00022 0.00024 0.00024 18 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 20 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 21 3 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 22 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 23 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 24 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 25 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 27 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 28 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 30 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00001 0.00003 0.00000 0.00000 37 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 38 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 0.00000 0.00000 0.00003 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 69 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00001 0.00000 0.00003 0.00000 97 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00001 0.00002 0.00000 0.00004 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 16 17 18 19 20 16 2 H 1S 0.20910 17 2S 0.08935 0.09548 18 3PX 0.00000 0.00000 0.00028 19 3PY 0.00000 0.00000 0.00000 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 21 3 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 22 2S -0.00390 -0.00886 0.00008 0.00000 0.00013 23 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 26 4 H 1S -0.00032 -0.00390 0.00000 0.00004 0.00005 27 2S -0.00390 -0.00886 0.00000 0.00008 0.00013 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00044 0.00000 0.00000 0.00000 37 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 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 21 22 23 24 25 21 3 H 1S 0.20910 22 2S 0.08935 0.09548 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 26 4 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 27 2S -0.00390 -0.00886 0.00013 0.00008 0.00000 28 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00007 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 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 26 27 28 29 30 26 4 H 1S 0.20910 27 2S 0.08935 0.09548 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00004 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -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 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.01197 0.30133 33 2PX 0.00000 0.00000 0.39847 34 2PY 0.00000 0.00000 0.00000 0.39847 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39847 36 3S -0.03485 0.24173 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 40 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 41 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 47 2S -0.00126 0.01606 0.01751 0.01573 0.01751 48 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 49 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 50 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 51 7 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 52 2S -0.00126 0.01606 0.01751 0.01751 0.01573 53 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 54 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 55 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 56 8 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 57 2S -0.00126 0.01606 0.01573 0.01751 0.01751 58 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 59 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 60 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 63 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 66 3S 0.00000 -0.00016 -0.00074 0.00000 -0.00074 67 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 68 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 69 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00007 0.00000 -0.00004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00004 0.00000 0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00004 0.00000 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 95 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 96 3S 0.00000 -0.00016 0.00000 -0.00074 -0.00074 97 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 98 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 99 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00004 0.00004 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 0.00254 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 36 37 38 39 40 36 3S 0.32710 37 3PX 0.00000 0.09282 38 3PY 0.00000 0.00000 0.09282 39 3PZ 0.00000 0.00000 0.00000 0.09282 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 41 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 42 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 47 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 48 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 49 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 50 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 51 7 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 52 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 53 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 54 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 55 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 56 8 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 57 2S 0.01983 0.01712 0.01753 0.01753 0.00033 58 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 59 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 60 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 61 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00016 -0.00027 0.00000 -0.00027 0.00000 63 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 64 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 65 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 66 3S -0.00138 -0.00252 0.00000 -0.00252 0.00001 67 3PX -0.00252 -0.00021 0.00000 -0.00502 0.00002 68 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 69 3PZ -0.00252 -0.00502 0.00000 -0.00021 0.00002 70 4XX 0.00001 0.00002 0.00000 0.00002 0.00000 71 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 77 2S -0.00047 -0.00004 0.00007 -0.00096 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 81 11 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 82 2S 0.00044 0.00050 0.00007 0.00050 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00009 -0.00026 0.00001 0.00005 0.00000 87 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 88 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 92 2S -0.00016 0.00000 -0.00027 -0.00027 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 95 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 96 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 97 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 98 3PY -0.00252 0.00000 -0.00021 -0.00502 -0.00001 99 3PZ -0.00252 0.00000 -0.00502 -0.00021 -0.00001 100 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 101 4YY 0.00001 0.00000 0.00002 0.00002 0.00000 102 4ZZ 0.00001 0.00000 0.00002 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00003 0.00000 0.00004 0.00004 0.00000 106 14 H 1S 0.00002 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 -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00025 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00008 0.00038 43 4XY 0.00000 0.00000 0.00087 44 4XZ 0.00000 0.00000 0.00000 0.00087 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 46 6 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 47 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 48 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 52 2S -0.00070 0.00033 0.00022 0.00024 0.00024 53 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 57 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 58 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 59 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 60 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 0.00000 0.00003 0.00000 67 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00002 0.00000 0.00004 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00001 0.00000 0.00000 0.00003 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 99 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 46 47 48 49 50 46 6 H 1S 0.20910 47 2S 0.08935 0.09548 48 3PX 0.00000 0.00000 0.00028 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 7 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 52 2S -0.00390 -0.00886 0.00000 0.00013 0.00008 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 55 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 56 8 H 1S -0.00032 -0.00390 0.00004 0.00005 0.00000 57 2S -0.00390 -0.00886 0.00008 0.00013 0.00000 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00004 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -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 0.20910 52 2S 0.08935 0.09548 53 3PX 0.00000 0.00000 0.00028 54 3PY 0.00000 0.00000 0.00000 0.00028 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 56 8 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 57 2S -0.00390 -0.00886 0.00008 0.00000 0.00013 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00004 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 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 0.20910 57 2S 0.08935 0.09548 58 3PX 0.00000 0.00000 0.00026 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00007 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 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 0.30133 63 2PX 0.00000 0.00000 0.39847 64 2PY 0.00000 0.00000 0.00000 0.39847 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39847 66 3S -0.03485 0.24173 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 70 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 71 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 72 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 77 2S -0.00126 0.01606 0.01573 0.01751 0.01751 78 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 79 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 80 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 81 11 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 82 2S -0.00126 0.01606 0.01751 0.01573 0.01751 83 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 84 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 85 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 86 12 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 87 2S -0.00126 0.01606 0.01751 0.01751 0.01573 88 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 89 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 90 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 94 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00016 -0.00074 -0.00074 0.00000 97 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 98 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00007 -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 0.00254 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 66 67 68 69 70 66 3S 0.32710 67 3PX 0.00000 0.09282 68 3PY 0.00000 0.00000 0.09282 69 3PZ 0.00000 0.00000 0.00000 0.09282 70 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 71 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 72 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 77 2S 0.01983 0.01712 0.01753 0.01753 0.00033 78 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 79 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 80 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 81 11 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 82 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 83 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 84 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 85 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 86 12 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 87 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 88 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 89 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 90 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 91 13 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 92 2S -0.00016 -0.00027 -0.00027 0.00000 0.00000 93 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 94 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 96 3S -0.00138 -0.00252 -0.00252 0.00000 0.00001 97 3PX -0.00252 -0.00021 -0.00502 0.00000 0.00002 98 3PY -0.00252 -0.00502 -0.00021 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 100 4XX 0.00001 0.00002 0.00002 0.00000 0.00000 101 4YY 0.00001 0.00002 0.00002 0.00000 0.00000 102 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 103 4XY 0.00003 0.00004 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00009 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 -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00025 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00008 0.00038 73 4XY 0.00000 0.00000 0.00087 74 4XZ 0.00000 0.00000 0.00000 0.00087 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 76 10 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 77 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 78 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 79 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 80 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 81 11 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 82 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 83 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 87 2S -0.00070 0.00033 0.00022 0.00024 0.00024 88 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00001 0.00003 0.00000 0.00000 97 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 98 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 76 77 78 79 80 76 10 H 1S 0.20910 77 2S 0.08935 0.09548 78 3PX 0.00000 0.00000 0.00026 79 3PY 0.00000 0.00000 0.00000 0.00028 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 81 11 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 82 2S -0.00390 -0.00886 0.00013 0.00008 0.00000 83 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 87 2S -0.00390 -0.00886 0.00013 0.00000 0.00008 88 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 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 0.20910 82 2S 0.08935 0.09548 83 3PX 0.00000 0.00000 0.00028 84 3PY 0.00000 0.00000 0.00000 0.00026 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 86 12 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 87 2S -0.00390 -0.00886 0.00000 0.00013 0.00008 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -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 0.20910 87 2S 0.08935 0.09548 88 3PX 0.00000 0.00000 0.00028 89 3PY 0.00000 0.00000 0.00000 0.00028 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 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 0.30133 93 2PX 0.00000 0.00000 0.39847 94 2PY 0.00000 0.00000 0.00000 0.39847 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39847 96 3S -0.03485 0.24173 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 100 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 101 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 102 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00183 0.02960 0.03234 0.03234 0.03234 107 2S -0.00126 0.01606 0.01573 0.01751 0.01751 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 0.02960 0.03234 0.03234 0.03234 112 2S -0.00126 0.01606 0.01751 0.01573 0.01751 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 0.02960 0.03234 0.03234 0.03234 117 2S -0.00126 0.01606 0.01751 0.01751 0.01573 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 0.00254 0.00997 0.00997 0.00997 127 3PX -0.00059 0.00856 0.00428 0.01383 0.01383 128 3PY -0.00059 0.00856 0.01383 0.00428 0.01383 129 3PZ -0.00059 0.00856 0.01383 0.01383 0.00428 130 4S 0.00127 -0.00758 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00065 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00065 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00065 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 96 97 98 99 100 96 3S 0.32710 97 3PX 0.00000 0.09282 98 3PY 0.00000 0.00000 0.09282 99 3PZ 0.00000 0.00000 0.00000 0.09282 100 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 101 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 102 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 107 2S 0.01983 0.01712 0.01753 0.01753 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 0.03861 0.02012 0.02332 0.02012 -0.00088 112 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 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 0.03861 0.02012 0.02012 0.02332 -0.00088 117 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 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 -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00025 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00186 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00186 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00186 0.00015 130 4S -0.01746 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00634 0.00247 0.00292 0.00292 -0.00014 132 4PY -0.00634 0.00292 0.00247 0.00292 0.00023 133 4PZ -0.00634 0.00292 0.00292 0.00247 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00008 0.00038 103 4XY 0.00000 0.00000 0.00087 104 4XZ 0.00000 0.00000 0.00000 0.00087 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 106 14 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 107 2S -0.00070 -0.00070 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 -0.00070 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 -0.00070 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 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 106 107 108 109 110 106 14 H 1S 0.20910 107 2S 0.08935 0.09548 108 3PX 0.00000 0.00000 0.00026 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 -0.00886 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 -0.00886 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00078 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 0.20910 112 2S 0.08935 0.09548 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 -0.00886 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -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 0.20910 117 2S 0.08935 0.09548 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 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00078 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 -0.14821 2.28871 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 -0.04117 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04117 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04117 130 4S 0.00143 -0.03928 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00411 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00411 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00411 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91141 127 3PX 0.00000 0.51054 128 3PY 0.00000 0.00000 0.51054 129 3PZ 0.00000 0.00000 0.00000 0.51054 130 4S 0.20000 0.00000 0.00000 0.00000 0.08862 131 4PX 0.00000 0.05796 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05796 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05796 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 0.04364 132 4PY 0.00000 0.04364 133 4PZ 0.00000 0.00000 0.04364 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 0.68071 3 2PX 0.71148 4 2PY 0.71148 5 2PZ 0.71148 6 3S 0.69090 7 3PX 0.34141 8 3PY 0.34141 9 3PZ 0.34141 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51536 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00442 20 3PZ 0.00399 21 3 H 1S 0.51536 22 2S 0.27859 23 3PX 0.00399 24 3PY 0.00442 25 3PZ 0.00442 26 4 H 1S 0.51536 27 2S 0.27859 28 3PX 0.00442 29 3PY 0.00399 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71148 34 2PY 0.71148 35 2PZ 0.71148 36 3S 0.69090 37 3PX 0.34141 38 3PY 0.34141 39 3PZ 0.34141 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71148 64 2PY 0.71148 65 2PZ 0.71148 66 3S 0.69090 67 3PX 0.34141 68 3PY 0.34141 69 3PZ 0.34141 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71148 94 2PY 0.71148 95 2PZ 0.71148 96 3S 0.69090 97 3PX 0.34141 98 3PY 0.34141 99 3PZ 0.34141 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51536 107 2S 0.27859 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27859 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 1.21043 127 3PX 0.79621 128 3PY 0.79621 129 3PZ 0.79621 130 4S 0.15015 131 4PX 0.13226 132 4PY 0.13226 133 4PZ 0.13226 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05759 138 5XZ 0.05759 139 5YZ 0.05759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135535 0.377505 0.377505 0.377505 -0.032227 -0.001793 2 H 0.377505 0.484088 -0.016366 -0.016366 0.001666 0.000006 3 H 0.377505 -0.016366 0.484088 -0.016366 -0.001793 0.000785 4 H 0.377505 -0.016366 -0.016366 0.484088 -0.001793 -0.000137 5 C -0.032227 0.001666 -0.001793 -0.001793 5.135535 0.377505 6 H -0.001793 0.000006 0.000785 -0.000137 0.377505 0.484088 7 H 0.001666 -0.000029 0.000006 0.000006 0.377505 -0.016366 8 H -0.001793 0.000006 -0.000137 0.000785 0.377505 -0.016366 9 C -0.032227 -0.001793 0.001666 -0.001793 -0.032227 0.001666 10 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001793 0.000785 0.000006 -0.000137 0.001666 -0.000029 12 H -0.001793 -0.000137 0.000006 0.000785 -0.001793 0.000006 13 C -0.032227 -0.001793 -0.001793 0.001666 -0.032227 -0.001793 14 H -0.001793 0.000785 -0.000137 0.000006 0.001666 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 -0.000137 16 H -0.001793 -0.000137 0.000785 0.000006 -0.001793 0.000785 17 P 0.345173 -0.021455 -0.021455 -0.021455 0.345173 -0.021455 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032227 0.001666 -0.001793 -0.001793 2 H -0.000029 0.000006 -0.001793 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000785 5 C 0.377505 0.377505 -0.032227 -0.001793 0.001666 -0.001793 6 H -0.016366 -0.016366 0.001666 0.000006 -0.000029 0.000006 7 H 0.484088 -0.016366 -0.001793 0.000785 0.000006 -0.000137 8 H -0.016366 0.484088 -0.001793 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001793 5.135535 0.377505 0.377505 0.377505 10 H 0.000785 -0.000137 0.377505 0.484088 -0.016366 -0.016366 11 H 0.000006 0.000006 0.377505 -0.016366 0.484088 -0.016366 12 H -0.000137 0.000785 0.377505 -0.016366 -0.016366 0.484088 13 C -0.001793 0.001666 -0.032227 -0.001793 -0.001793 0.001666 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000785 0.000006 15 H 0.000785 0.000006 -0.001793 0.000785 -0.000137 0.000006 16 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 17 P -0.021455 -0.021455 0.345173 -0.021455 -0.021455 -0.021455 13 14 15 16 17 1 C -0.032227 -0.001793 0.001666 -0.001793 0.345173 2 H -0.001793 0.000785 0.000006 -0.000137 -0.021455 3 H -0.001793 -0.000137 0.000006 0.000785 -0.021455 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021455 5 C -0.032227 0.001666 -0.001793 -0.001793 0.345173 6 H -0.001793 0.000006 -0.000137 0.000785 -0.021455 7 H -0.001793 0.000006 0.000785 -0.000137 -0.021455 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021455 9 C -0.032227 -0.001793 -0.001793 0.001666 0.345173 10 H -0.001793 -0.000137 0.000785 0.000006 -0.021455 11 H -0.001793 0.000785 -0.000137 0.000006 -0.021455 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021455 13 C 5.135535 0.377505 0.377505 0.377505 0.345173 14 H 0.377505 0.484088 -0.016366 -0.016366 -0.021455 15 H 0.377505 -0.016366 0.484088 -0.016366 -0.021455 16 H 0.377505 -0.016366 -0.016366 0.484088 -0.021455 17 P 0.345173 -0.021455 -0.021455 -0.021455 13.152304 Mulliken charges: 1 1 C -0.510788 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.510788 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.510788 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.510788 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.724464 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068884 5 C 0.068884 9 C 0.068884 13 C 0.068884 17 P 0.724464 APT charges: 1 1 C -0.269598 2 H 0.068672 3 H 0.068672 4 H 0.068672 5 C -0.269598 6 H 0.068672 7 H 0.068672 8 H 0.068672 9 C -0.269598 10 H 0.068672 11 H 0.068672 12 H 0.068672 13 C -0.269598 14 H 0.068672 15 H 0.068672 16 H 0.068672 17 P 1.254330 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063582 5 C -0.063582 9 C -0.063582 13 C -0.063582 17 P 1.254330 Electronic spatial extent (au): = 603.2818 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= -31.2619 YY= -31.2619 ZZ= -31.2619 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= 1.9895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9202 YYYY= -246.9202 ZZZZ= -246.9202 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4144 XXZZ= -74.4144 YYZZ= -74.4144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626393498010D+02 E-N=-1.693494620128D+03 KE= 4.978516082416D+02 Symmetry A KE= 2.853336269077D+02 Symmetry B1 KE= 7.083932711130D+01 Symmetry B2 KE= 7.083932711130D+01 Symmetry B3 KE= 7.083932711130D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342853 106.043711 2 (T2)--O -10.376159 15.881652 3 (T2)--O -10.376159 15.881652 4 (T2)--O -10.376159 15.881652 5 (A1)--O -10.376154 15.882462 6 (A1)--O -6.808254 15.682472 7 (T2)--O -4.969798 14.704892 8 (T2)--O -4.969798 14.704892 9 (T2)--O -4.969798 14.704892 10 (A1)--O -0.992650 1.499160 11 (T2)--O -0.890809 1.374051 12 (T2)--O -0.890809 1.374051 13 (T2)--O -0.890809 1.374051 14 (A1)--O -0.733008 1.627740 15 (T2)--O -0.633703 1.029647 16 (T2)--O -0.633703 1.029647 17 (T2)--O -0.633703 1.029647 18 (E)--O -0.602231 0.965634 19 (E)--O -0.602231 0.965634 20 (T1)--O -0.578749 1.048086 21 (T1)--O -0.578749 1.048086 22 (T1)--O -0.578749 1.048086 23 (T2)--O -0.539255 1.381335 24 (T2)--O -0.539255 1.381335 25 (T2)--O -0.539255 1.381335 26 (T2)--V -0.110152 1.504420 27 (T2)--V -0.110152 1.504420 28 (T2)--V -0.110152 1.504420 29 (A1)--V -0.101533 0.893313 30 (A1)--V -0.051209 2.725907 31 (E)--V -0.041286 0.829238 32 (E)--V -0.041286 0.829238 33 (T2)--V -0.038240 0.862917 34 (T2)--V -0.038240 0.862917 35 (T2)--V -0.038240 0.862917 36 (T2)--V 0.006334 1.143304 37 (T2)--V 0.006334 1.143304 38 (T2)--V 0.006334 1.143304 39 (T1)--V 0.025555 1.012194 40 (T1)--V 0.025555 1.012194 41 (T1)--V 0.025555 1.012194 42 (T2)--V 0.197200 1.952475 43 (T2)--V 0.197200 1.952475 44 (T2)--V 0.197200 1.952475 45 (E)--V 0.247555 1.735128 46 (E)--V 0.247555 1.735128 47 (A1)--V 0.296702 1.650403 48 (T2)--V 0.435763 1.925205 49 (T2)--V 0.435763 1.925205 50 (T2)--V 0.435763 1.925205 51 (T2)--V 0.467407 1.878292 52 (T2)--V 0.467407 1.878292 53 (T2)--V 0.467407 1.878292 54 (A1)--V 0.473927 1.859345 55 (E)--V 0.569765 1.891068 56 (E)--V 0.569765 1.891068 57 (T1)--V 0.576822 1.779359 58 (T1)--V 0.576822 1.779359 59 (T1)--V 0.576822 1.779359 60 (T2)--V 0.685454 2.264999 61 (T2)--V 0.685454 2.264999 62 (T2)--V 0.685454 2.264999 63 (T1)--V 0.697395 2.477552 64 (T1)--V 0.697395 2.477552 65 (T1)--V 0.697395 2.477552 66 (A1)--V 0.711056 2.551951 67 (T2)--V 0.716019 2.657527 68 (T2)--V 0.716019 2.657527 69 (T2)--V 0.716019 2.657527 70 (E)--V 0.741030 2.421985 71 (E)--V 0.741030 2.421985 72 (T2)--V 0.816010 2.752019 73 (T2)--V 0.816010 2.752019 74 (T2)--V 0.816010 2.752019 75 (T2)--V 1.095626 2.254526 76 (T2)--V 1.095626 2.254526 77 (T2)--V 1.095626 2.254526 78 (T1)--V 1.228250 2.454475 79 (T1)--V 1.228250 2.454475 80 (T1)--V 1.228250 2.454475 81 (A1)--V 1.238389 2.314972 82 (E)--V 1.307153 2.553870 83 (E)--V 1.307153 2.553870 84 (T2)--V 1.505636 2.729121 85 (T2)--V 1.505636 2.729121 86 (T2)--V 1.505636 2.729121 87 (A1)--V 1.750865 3.727855 88 (T1)--V 1.852317 2.841509 89 (T1)--V 1.852317 2.841509 90 (T1)--V 1.852317 2.841509 91 (A2)--V 1.853295 2.835588 92 (E)--V 1.874244 3.113347 93 (E)--V 1.874244 3.113347 94 (T2)--V 1.880031 3.197181 95 (T2)--V 1.880031 3.197181 96 (T2)--V 1.880031 3.197181 97 (T1)--V 1.932673 3.277136 98 (T1)--V 1.932673 3.277136 99 (T1)--V 1.932673 3.277136 100 (T2)--V 1.965142 3.591032 101 (T2)--V 1.965142 3.591032 102 (T2)--V 1.965142 3.591032 103 (T1)--V 2.146773 3.208514 104 (T1)--V 2.146773 3.208514 105 (T1)--V 2.146773 3.208514 106 (T2)--V 2.190925 3.327712 107 (T2)--V 2.190925 3.327712 108 (T2)--V 2.190925 3.327712 109 (E)--V 2.193954 3.378941 110 (E)--V 2.193954 3.378941 111 (A1)--V 2.419564 3.506949 112 (T2)--V 2.475021 3.540324 113 (T2)--V 2.475021 3.540324 114 (T2)--V 2.475021 3.540324 115 (E)--V 2.611284 3.783822 116 (E)--V 2.611284 3.783822 117 (T1)--V 2.653591 3.780511 118 (T1)--V 2.653591 3.780511 119 (T1)--V 2.653591 3.780511 120 (T2)--V 2.673762 3.825195 121 (T2)--V 2.673762 3.825195 122 (T2)--V 2.673762 3.825195 123 (A1)--V 2.958104 5.191489 124 (T2)--V 3.006410 4.925596 125 (T2)--V 3.006410 4.925596 126 (T2)--V 3.006410 4.925596 127 (T2)--V 3.224527 5.073064 128 (T2)--V 3.224527 5.073064 129 (T2)--V 3.224527 5.073064 130 (E)--V 3.243221 5.075901 131 (E)--V 3.243221 5.075901 132 (T1)--V 3.251544 5.055073 133 (T1)--V 3.251544 5.055073 134 (T1)--V 3.251544 5.055073 135 (A1)--V 3.349786 10.515894 136 (A1)--V 4.262455 9.986810 137 (T2)--V 4.273345 10.004865 138 (T2)--V 4.273345 10.004865 139 (T2)--V 4.273345 10.004865 Total kinetic energy from orbitals= 4.978516082416D+02 Exact polarizability: 60.542 0.000 60.542 0.000 0.000 60.542 Approx polarizability: 83.322 0.000 83.322 0.000 0.000 83.322 ******************************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]+ Frequency Analysis 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 -10.25533 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00826 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28192 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48997 7 C 1 py Val( 2p) 1.28192 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48997 9 C 1 pz Val( 2p) 1.28192 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48997 11 C 1 dxy Ryd( 3d) 0.00094 2.23927 12 C 1 dxz Ryd( 3d) 0.00094 2.23927 13 C 1 dyz Ryd( 3d) 0.00094 2.23927 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) 0.70114 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37129 19 H 2 py Ryd( 2p) 0.00017 2.37129 20 H 2 pz Ryd( 2p) 0.00014 2.35307 21 H 3 S Val( 1S) 0.70114 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00014 2.35307 24 H 3 py Ryd( 2p) 0.00017 2.37129 25 H 3 pz Ryd( 2p) 0.00017 2.37129 26 H 4 S Val( 1S) 0.70114 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00017 2.37129 29 H 4 py Ryd( 2p) 0.00014 2.35307 30 H 4 pz Ryd( 2p) 0.00017 2.37129 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00826 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28192 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48997 37 C 5 py Val( 2p) 1.28192 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48997 39 C 5 pz Val( 2p) 1.28192 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48997 41 C 5 dxy Ryd( 3d) 0.00094 2.23927 42 C 5 dxz Ryd( 3d) 0.00094 2.23927 43 C 5 dyz Ryd( 3d) 0.00094 2.23927 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) 0.70114 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37129 49 H 6 py Ryd( 2p) 0.00014 2.35307 50 H 6 pz Ryd( 2p) 0.00017 2.37129 51 H 7 S Val( 1S) 0.70114 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37129 54 H 7 py Ryd( 2p) 0.00017 2.37129 55 H 7 pz Ryd( 2p) 0.00014 2.35307 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35307 59 H 8 py Ryd( 2p) 0.00017 2.37129 60 H 8 pz Ryd( 2p) 0.00017 2.37129 61 C 9 S Cor( 1S) 1.99942 -10.25533 62 C 9 S Val( 2S) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00826 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28192 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48997 67 C 9 py Val( 2p) 1.28192 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48997 69 C 9 pz Val( 2p) 1.28192 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48997 71 C 9 dxy Ryd( 3d) 0.00094 2.23927 72 C 9 dxz Ryd( 3d) 0.00094 2.23927 73 C 9 dyz Ryd( 3d) 0.00094 2.23927 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) 0.70114 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35307 79 H 10 py Ryd( 2p) 0.00017 2.37129 80 H 10 pz Ryd( 2p) 0.00017 2.37129 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37129 84 H 11 py Ryd( 2p) 0.00014 2.35307 85 H 11 pz Ryd( 2p) 0.00017 2.37129 86 H 12 S Val( 1S) 0.70114 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37129 89 H 12 py Ryd( 2p) 0.00017 2.37129 90 H 12 pz Ryd( 2p) 0.00014 2.35307 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00826 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28192 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48997 97 C 13 py Val( 2p) 1.28192 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48997 99 C 13 pz Val( 2p) 1.28192 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48997 101 C 13 dxy Ryd( 3d) 0.00094 2.23927 102 C 13 dxz Ryd( 3d) 0.00094 2.23927 103 C 13 dyz Ryd( 3d) 0.00094 2.23927 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) 0.70114 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00014 2.35307 109 H 14 py Ryd( 2p) 0.00017 2.37129 110 H 14 pz Ryd( 2p) 0.00017 2.37129 111 H 15 S Val( 1S) 0.70114 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37129 114 H 15 py Ryd( 2p) 0.00014 2.35307 115 H 15 pz Ryd( 2p) 0.00017 2.37129 116 H 16 S Val( 1S) 0.70114 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37129 119 H 16 py Ryd( 2p) 0.00017 2.37129 120 H 16 pz Ryd( 2p) 0.00014 2.35307 121 P 17 S Cor( 1S) 2.00000 -76.49197 122 P 17 S Cor( 2S) 1.99865 -7.46630 123 P 17 S Val( 3S) 1.03726 -0.56906 124 P 17 S Ryd( 4S) 0.00204 0.50113 125 P 17 S Ryd( 5S) 0.00000 3.25245 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75058 -0.24758 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75058 -0.24758 131 P 17 py Ryd( 4p) 0.00056 0.22888 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75058 -0.24758 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01132 0.87814 136 P 17 dxz Ryd( 3d) 0.01132 0.87814 137 P 17 dyz Ryd( 3d) 0.01132 0.87814 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 -1.06001 1.99942 5.05177 0.00882 7.06001 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06001 1.99942 5.05177 0.00882 7.06001 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06001 1.99942 5.05177 0.00882 7.06001 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06001 1.99942 5.05177 0.00882 7.06001 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66622 9.99814 3.28900 0.04664 13.33378 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1669 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.92( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 -0.0988 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.92( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1669 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.92( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1669 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.92( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1669 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.92( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.92( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.92( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1669 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.92( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1669 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.92( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 -0.0988 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.92( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1669 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.92( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1669 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.92( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1214 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1214 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1214 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 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%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 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%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 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. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.5 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.5 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 135.0 56.2 135.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 /124. BD*( 1) C 1 - H 2 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 /125. BD*( 1) C 1 - H 3 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 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 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 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69146 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69146 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78599 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69146 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69146 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78599 127(g),135(g),139(g),124(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69146 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78599 127(g),131(g),139(g),125(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69146 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69146 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69146 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78599 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25532 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25532 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25532 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25532 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49197 22. CR ( 2) P 17 1.99865 -7.46605 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96552 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83840 30. RY*( 5) C 1 0.00001 4.05528 31. RY*( 6) C 1 0.00001 2.03297 32. RY*( 7) C 1 0.00001 2.04843 33. RY*( 8) C 1 0.00001 2.05959 34. RY*( 9) C 1 0.00001 1.74772 35. RY*( 10) C 1 0.00001 1.74768 36. RY*( 1) H 2 0.00059 0.56845 37. RY*( 2) H 2 0.00007 2.06283 38. RY*( 3) H 2 0.00005 2.14035 39. RY*( 4) H 2 0.00000 2.81555 40. RY*( 1) H 3 0.00059 0.56845 41. RY*( 2) H 3 0.00007 2.06283 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81555 44. RY*( 1) H 4 0.00059 0.56845 45. RY*( 2) H 4 0.00007 2.06283 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96552 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83840 52. RY*( 5) C 5 0.00001 4.05528 53. RY*( 6) C 5 0.00001 2.03297 54. RY*( 7) C 5 0.00001 2.04843 55. RY*( 8) C 5 0.00001 2.05959 56. RY*( 9) C 5 0.00001 1.74772 57. RY*( 10) C 5 0.00001 1.74768 58. RY*( 1) H 6 0.00059 0.56845 59. RY*( 2) H 6 0.00007 2.06283 60. RY*( 3) H 6 0.00005 2.14035 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56845 63. RY*( 2) H 7 0.00007 2.06283 64. RY*( 3) H 7 0.00005 2.14035 65. RY*( 4) H 7 0.00000 2.81555 66. RY*( 1) H 8 0.00059 0.56845 67. RY*( 2) H 8 0.00007 2.06283 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96552 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83840 74. RY*( 5) C 9 0.00001 4.05528 75. RY*( 6) C 9 0.00001 2.03297 76. RY*( 7) C 9 0.00001 2.04843 77. RY*( 8) C 9 0.00001 2.05959 78. RY*( 9) C 9 0.00001 1.74772 79. RY*( 10) C 9 0.00001 1.74768 80. RY*( 1) H 10 0.00059 0.56845 81. RY*( 2) H 10 0.00007 2.06283 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81555 84. RY*( 1) H 11 0.00059 0.56845 85. RY*( 2) H 11 0.00007 2.06283 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81555 88. RY*( 1) H 12 0.00059 0.56845 89. RY*( 2) H 12 0.00007 2.06283 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96552 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83840 96. RY*( 5) C 13 0.00001 4.05528 97. RY*( 6) C 13 0.00001 2.03297 98. RY*( 7) C 13 0.00001 2.04843 99. RY*( 8) C 13 0.00001 2.05959 100. RY*( 9) C 13 0.00001 1.74772 101. RY*( 10) C 13 0.00001 1.74768 102. RY*( 1) H 14 0.00059 0.56845 103. RY*( 2) H 14 0.00007 2.06283 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81555 106. RY*( 1) H 15 0.00059 0.56845 107. RY*( 2) H 15 0.00007 2.06283 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81555 110. RY*( 1) H 16 0.00059 0.56845 111. RY*( 2) H 16 0.00007 2.06283 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81555 114. RY*( 1) P 17 0.00545 0.85484 115. RY*( 2) P 17 0.00545 0.85484 116. RY*( 3) P 17 0.00545 0.85484 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00204 0.50086 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25245 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03200 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03200 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03200 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03200 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861 Low frequencies --- 186.8196 211.6155 211.6155 Diagonal vibrational polarizability: 3.5411952 3.5411952 3.5411952 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.8196 211.5539 211.5539 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 0.02 -0.03 0.04 -0.29 0.29 0.00 3 1 0.00 -0.20 0.20 -0.02 0.01 0.00 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.04 -0.02 0.04 0.27 0.02 -0.27 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 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 0.02 -0.03 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 0.01 0.00 -0.02 -0.28 -0.29 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.04 0.04 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 0.30 0.30 0.00 0.02 0.02 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.05 -0.05 15 1 -0.20 0.00 0.20 -0.28 0.02 0.28 -0.01 -0.02 0.01 16 1 0.20 0.20 0.00 0.30 0.30 0.00 0.03 0.03 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.5539 226.8396 226.8396 Red. masses -- 1.0255 2.3533 2.3533 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.22 -0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.22 0.03 0.22 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.20 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.20 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 15 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 16 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 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 -- 270.0083 270.0083 270.0083 Red. masses -- 2.4734 2.4734 2.4734 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7997 1.7997 1.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 -0.01 -0.01 0.24 -0.10 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.04 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.05 0.05 0.06 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 0.00 6 1 0.20 0.19 0.07 0.03 0.04 0.14 -0.04 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 0.10 -0.09 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.05 0.04 -0.14 11 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.03 -0.15 12 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.10 -0.27 13 6 -0.09 0.10 0.05 0.11 0.10 0.00 0.03 -0.04 0.14 14 1 -0.18 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 15 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.03 0.15 16 1 0.00 0.01 0.25 0.19 0.18 0.00 0.09 -0.10 0.28 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 613.7045 759.7617 759.7617 Red. masses -- 3.8971 3.6162 3.6162 Frc consts -- 0.8648 1.2299 1.2299 IR Inten -- 0.0000 4.3957 4.3957 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.03 -0.02 0.04 0.19 0.18 0.19 2 1 0.14 0.14 0.14 -0.15 -0.15 -0.22 0.18 0.19 0.18 3 1 0.14 0.14 0.14 0.11 0.13 0.02 0.17 0.18 0.18 4 1 0.14 0.14 0.14 0.12 0.10 0.01 0.20 0.20 0.20 5 6 -0.15 -0.15 0.15 0.18 0.19 -0.16 0.05 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.13 0.13 -0.17 0.20 0.18 -0.09 7 1 -0.14 -0.14 0.14 0.23 0.23 -0.25 -0.07 -0.06 0.13 8 1 -0.14 -0.14 0.14 0.14 0.14 -0.18 0.15 0.18 -0.07 9 6 0.15 -0.15 -0.15 0.09 -0.13 -0.07 -0.11 0.05 0.06 10 1 0.14 -0.14 -0.14 0.13 -0.06 -0.18 0.12 -0.05 -0.06 11 1 0.14 -0.14 -0.14 -0.04 0.08 0.00 -0.10 0.18 0.20 12 1 0.14 -0.14 -0.14 0.23 -0.15 -0.23 -0.08 0.19 0.16 13 6 -0.15 0.15 -0.15 -0.12 0.08 -0.06 0.03 -0.09 0.03 14 1 -0.14 0.14 -0.14 0.10 -0.06 0.01 0.15 -0.06 0.17 15 1 -0.14 0.14 -0.14 -0.05 0.11 -0.16 -0.09 0.16 -0.09 16 1 -0.14 0.14 -0.14 -0.15 0.22 -0.23 0.18 -0.07 0.16 17 15 0.00 0.00 0.00 -0.08 -0.07 0.15 -0.09 -0.12 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.7617 830.7247 830.7247 Red. masses -- 3.6162 1.1718 1.1718 Frc consts -- 1.2299 0.4765 0.4765 IR Inten -- 4.3957 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.04 0.00 -0.04 0.00 -0.04 0.04 2 1 0.09 -0.05 0.02 0.11 0.21 0.24 -0.21 -0.11 -0.24 3 1 0.20 0.10 0.17 -0.24 -0.21 -0.11 0.00 0.11 -0.11 4 1 -0.08 -0.17 -0.14 -0.11 0.00 0.11 0.21 0.24 0.11 5 6 -0.04 0.03 0.00 0.04 0.00 0.04 0.00 -0.04 -0.04 6 1 -0.08 -0.18 0.16 -0.11 0.00 -0.11 0.21 0.24 -0.11 7 1 0.05 -0.08 0.02 0.11 0.21 -0.24 -0.21 -0.11 0.24 8 1 0.19 0.10 -0.16 -0.24 -0.21 0.10 0.00 0.11 0.11 9 6 0.13 -0.13 -0.17 -0.04 0.00 -0.04 0.00 0.04 -0.04 10 1 0.22 -0.23 -0.16 0.24 -0.21 -0.11 0.00 -0.11 0.11 11 1 0.22 -0.20 -0.15 0.11 0.00 0.11 0.21 -0.24 -0.11 12 1 0.06 -0.05 -0.01 -0.11 0.21 0.24 -0.21 0.11 0.24 13 6 0.15 -0.15 0.18 -0.04 0.00 0.04 0.00 0.04 0.04 14 1 0.22 -0.23 0.18 0.24 -0.21 0.11 0.00 -0.11 -0.11 15 1 0.23 -0.21 0.16 0.11 0.00 -0.11 0.21 -0.24 0.11 16 1 0.09 -0.09 0.05 -0.11 0.21 -0.24 -0.21 0.11 -0.24 17 15 -0.13 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.7247 977.0964 977.0965 Red. masses -- 1.1718 1.2963 1.2963 Frc consts -- 0.4765 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.11 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.11 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.11 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 0.13 -0.18 0.01 15 1 0.11 -0.24 0.21 0.11 -0.23 0.22 0.18 -0.13 0.01 16 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 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 -- 1013.2491 1013.2491 1013.2491 Red. masses -- 1.5952 1.5952 1.5952 Frc consts -- 0.9649 0.9649 0.9649 IR Inten -- 77.5641 77.5641 77.5641 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.01 -0.02 -0.03 0.08 0.04 0.03 -0.02 2 1 -0.13 0.15 0.01 -0.20 -0.18 -0.25 0.13 0.13 0.18 3 1 -0.28 -0.14 -0.27 0.14 0.21 -0.01 -0.05 -0.09 0.02 4 1 0.11 0.26 0.26 0.23 0.17 0.02 -0.08 -0.03 0.04 5 6 0.07 -0.07 -0.01 0.02 0.01 0.07 0.04 0.04 0.04 6 1 0.14 0.28 -0.27 -0.18 -0.12 -0.01 -0.14 -0.07 -0.03 7 1 -0.16 0.13 0.02 0.14 0.16 -0.20 0.17 0.18 -0.24 8 1 -0.25 -0.11 0.27 -0.16 -0.20 0.03 -0.08 -0.14 -0.02 9 6 0.04 -0.04 0.03 0.02 -0.03 0.08 0.08 0.07 0.01 10 1 -0.04 0.09 -0.03 -0.11 0.20 -0.03 -0.29 0.15 0.26 11 1 -0.10 0.05 -0.03 -0.23 0.19 0.04 0.09 -0.24 -0.26 12 1 0.14 -0.14 -0.19 0.20 -0.16 -0.24 -0.11 -0.17 -0.04 13 6 0.04 -0.04 -0.04 -0.03 0.01 0.08 0.07 0.07 0.01 14 1 -0.06 0.12 0.03 0.18 -0.22 0.05 -0.25 0.10 -0.26 15 1 -0.13 0.07 0.02 0.18 -0.11 -0.02 0.15 -0.28 0.27 16 1 0.17 -0.16 0.22 -0.14 0.17 -0.21 -0.16 -0.12 -0.02 17 15 -0.07 0.07 0.01 0.00 0.01 -0.09 -0.07 -0.06 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1364.4795 1364.4795 1364.4795 Red. masses -- 1.2024 1.2024 1.2024 Frc consts -- 1.3190 1.3190 1.3190 IR Inten -- 20.9368 20.9368 20.9368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 0.00 0.01 0.01 -0.03 -0.03 -0.04 2 1 0.15 0.15 0.36 0.00 -0.04 -0.04 0.10 0.10 0.22 3 1 0.35 0.16 0.15 -0.04 -0.02 -0.01 0.23 0.08 0.11 4 1 0.16 0.35 0.15 -0.01 -0.04 -0.03 0.08 0.23 0.11 5 6 -0.05 -0.05 0.05 -0.01 0.00 0.00 0.04 0.04 -0.04 6 1 0.15 0.33 -0.13 0.01 0.01 0.00 -0.10 -0.26 0.12 7 1 0.14 0.14 -0.33 0.02 -0.01 -0.01 -0.11 -0.12 0.26 8 1 0.33 0.15 -0.14 0.01 0.00 -0.02 -0.26 -0.10 0.12 9 6 0.00 0.00 0.00 -0.06 0.06 0.06 0.03 -0.03 -0.04 10 1 0.00 0.00 -0.01 0.37 -0.17 -0.15 -0.21 0.07 0.10 11 1 0.01 -0.01 0.01 0.17 -0.37 -0.15 -0.07 0.21 0.10 12 1 0.02 0.02 -0.01 0.16 -0.16 -0.37 -0.09 0.09 0.20 13 6 -0.01 0.00 0.00 -0.05 0.05 -0.05 -0.04 0.04 -0.05 14 1 0.02 -0.01 0.02 0.32 -0.15 0.13 0.28 -0.11 0.13 15 1 0.02 -0.03 0.00 0.15 -0.32 0.13 0.11 -0.28 0.13 16 1 0.03 0.01 0.03 0.13 -0.14 0.32 0.12 -0.12 0.28 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 -- 1386.4650 1456.6937 1456.6937 Red. masses -- 1.1856 1.0483 1.0483 Frc consts -- 1.3428 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 0.01 0.01 -0.01 -0.02 0.03 2 1 -0.11 -0.11 -0.24 0.19 -0.16 0.04 0.04 0.11 0.20 3 1 -0.24 -0.11 -0.11 -0.12 -0.08 -0.01 -0.08 0.25 -0.31 4 1 -0.11 -0.24 -0.11 0.17 0.08 -0.11 0.21 -0.12 -0.30 5 6 -0.04 -0.04 0.04 -0.02 0.01 -0.01 -0.01 -0.02 -0.03 6 1 0.11 0.24 -0.11 0.17 0.08 0.11 0.21 -0.12 0.30 7 1 0.11 0.11 -0.24 0.19 -0.17 -0.04 0.04 0.11 -0.20 8 1 0.24 0.11 -0.11 -0.12 -0.08 0.00 -0.08 0.25 0.31 9 6 0.04 -0.04 -0.04 0.02 -0.01 0.03 0.01 0.02 -0.01 10 1 -0.24 0.11 0.11 0.12 0.21 -0.30 0.08 -0.17 0.11 11 1 -0.11 0.24 0.11 -0.25 -0.08 -0.31 -0.09 0.12 0.00 12 1 -0.11 0.11 0.24 -0.11 0.04 0.20 -0.17 -0.19 -0.04 13 6 -0.04 0.04 -0.04 0.02 -0.01 -0.03 0.01 0.02 0.01 14 1 0.24 -0.11 0.11 0.12 0.21 0.30 0.08 -0.17 -0.11 15 1 0.11 -0.24 0.11 -0.25 -0.08 0.31 -0.08 0.12 -0.01 16 1 0.11 -0.11 0.24 -0.11 0.04 -0.20 -0.16 -0.19 0.04 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 -- 1456.6937 1463.6508 1463.6508 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.26 0.26 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.08 -0.15 -0.18 0.07 -0.08 0.19 -0.25 4 1 -0.18 -0.14 0.07 0.19 0.15 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 1 0.18 0.14 0.08 -0.19 -0.15 -0.07 -0.19 0.08 -0.25 7 1 0.26 -0.25 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.18 -0.07 0.15 0.18 0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.14 0.18 -0.07 -0.15 0.18 -0.07 -0.08 -0.19 0.25 11 1 0.18 -0.14 0.08 0.19 -0.15 0.07 0.19 0.08 0.25 12 1 0.25 0.25 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.14 -0.18 -0.08 0.15 -0.18 -0.07 0.08 0.19 0.25 15 1 -0.18 0.14 0.07 -0.19 0.15 0.07 -0.19 -0.08 0.25 16 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 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 -- 1481.8432 1481.8432 1481.8432 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4812 25.4812 25.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 0.31 -0.31 0.00 -0.06 -0.04 -0.12 -0.07 -0.07 -0.18 3 1 -0.18 -0.23 0.09 0.09 -0.13 0.20 0.07 -0.18 0.24 4 1 0.22 0.19 -0.07 -0.14 0.07 0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.22 0.19 0.07 -0.12 0.06 -0.17 0.20 -0.08 0.26 7 1 0.30 -0.31 0.01 -0.05 -0.03 0.10 0.08 0.07 -0.19 8 1 -0.18 -0.23 -0.09 0.08 -0.10 -0.16 -0.08 0.19 0.26 9 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 10 1 -0.07 -0.13 0.19 0.18 -0.23 0.09 -0.09 -0.17 0.25 11 1 0.11 0.08 0.18 -0.22 0.18 -0.07 0.20 0.07 0.25 12 1 0.03 -0.06 -0.11 -0.30 -0.31 -0.01 0.09 -0.06 -0.18 13 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 -0.07 -0.13 -0.19 0.19 -0.21 -0.06 0.06 0.20 0.25 15 1 0.12 0.08 -0.18 -0.24 0.18 0.10 -0.17 -0.09 0.24 16 1 0.03 -0.06 0.11 -0.31 -0.30 -0.02 -0.05 0.09 -0.18 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.1029 3064.1029 3064.1029 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7144 5.7144 5.7144 IR Inten -- 4.8552 4.8552 4.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.19 0.19 -0.19 -0.22 -0.22 0.22 0.01 0.01 -0.01 3 1 -0.19 0.18 0.18 0.22 -0.22 -0.22 -0.01 0.01 0.01 4 1 0.18 -0.19 0.18 -0.22 0.22 -0.22 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.14 0.15 0.14 -0.25 0.25 0.25 -0.01 0.01 0.01 7 1 -0.15 -0.15 -0.15 -0.25 -0.25 -0.25 -0.01 -0.01 -0.01 8 1 0.15 -0.14 0.14 0.25 -0.25 0.25 0.01 -0.01 0.01 9 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 10 1 0.18 0.17 0.17 0.02 0.02 0.02 -0.23 -0.23 -0.23 11 1 -0.17 -0.18 0.17 -0.01 -0.01 0.01 0.23 0.23 -0.23 12 1 -0.18 0.18 -0.18 -0.02 0.02 -0.02 0.22 -0.22 0.23 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.16 -0.15 0.15 -0.01 -0.01 0.01 -0.25 -0.24 0.24 15 1 0.15 0.15 0.15 0.02 0.02 0.02 0.24 0.25 0.24 16 1 0.16 -0.16 -0.16 0.01 -0.01 -0.01 0.24 -0.24 -0.25 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 -- 3065.8209 3157.9504 3157.9504 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7223 6.4977 6.4977 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 -0.17 0.17 -0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 6 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 0.17 -0.17 -0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 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 -- 3158.4824 3158.4824 3158.4824 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4879 6.4879 6.4879 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.03 -0.03 0.03 -0.03 0.00 2 1 -0.20 -0.21 0.20 -0.21 -0.20 0.20 0.01 0.00 0.00 3 1 -0.20 0.21 0.20 0.00 0.01 0.00 -0.20 0.20 0.21 4 1 0.00 0.00 -0.01 0.21 -0.20 0.20 -0.20 0.20 -0.21 5 6 0.03 0.00 0.03 0.00 0.03 0.03 -0.03 0.03 0.00 6 1 0.01 0.00 0.01 0.21 -0.20 -0.20 0.20 -0.20 -0.21 7 1 -0.20 -0.21 -0.20 -0.21 -0.20 -0.20 0.00 0.01 0.00 8 1 -0.20 0.21 -0.20 0.00 0.01 0.00 0.20 -0.20 0.21 9 6 -0.03 0.00 -0.03 0.00 -0.03 0.03 -0.03 -0.03 0.00 10 1 0.20 0.21 0.20 0.00 0.00 0.01 0.20 0.20 0.21 11 1 -0.01 0.00 -0.01 0.21 0.20 -0.20 0.20 0.20 -0.21 12 1 0.20 -0.21 0.20 -0.21 0.20 -0.20 -0.01 0.00 0.00 13 6 -0.03 0.00 0.03 0.00 -0.03 -0.03 0.03 0.03 0.00 14 1 0.20 0.21 -0.20 0.00 0.00 -0.01 -0.20 -0.20 0.21 15 1 -0.01 0.00 0.00 0.21 0.20 0.20 -0.20 -0.20 -0.21 16 1 0.20 -0.21 -0.20 -0.21 0.20 0.20 0.00 0.01 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.1482 3160.1482 3160.1482 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4999 6.4999 6.4999 IR Inten -- 3.7149 3.7149 3.7149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 -0.03 0.00 0.02 -0.02 -0.02 0.04 2 1 -0.07 -0.06 0.07 0.15 0.16 -0.15 0.23 0.23 -0.23 3 1 0.19 -0.19 -0.20 0.18 -0.18 -0.18 0.11 -0.12 -0.11 4 1 0.26 -0.25 0.26 0.03 -0.03 0.04 -0.13 0.12 -0.12 5 6 -0.03 0.04 0.01 -0.03 0.00 -0.02 0.02 0.02 0.04 6 1 0.26 -0.26 -0.26 0.03 -0.03 -0.04 0.12 -0.11 -0.11 7 1 -0.08 -0.07 -0.07 0.15 0.16 0.15 -0.23 -0.23 -0.23 8 1 0.19 -0.19 0.20 0.17 -0.18 0.18 -0.12 0.13 -0.12 9 6 0.01 0.03 -0.02 -0.04 -0.03 -0.01 0.02 -0.02 0.04 10 1 -0.03 -0.03 -0.04 0.26 0.26 0.26 -0.12 -0.13 -0.12 11 1 -0.18 -0.17 0.18 0.19 0.19 -0.20 0.13 0.12 -0.12 12 1 0.15 -0.15 0.15 0.07 -0.08 0.07 -0.24 0.24 -0.23 13 6 0.00 0.03 0.03 -0.04 -0.03 0.01 -0.02 0.02 0.04 14 1 -0.03 -0.03 0.04 0.26 0.26 -0.26 0.12 0.13 -0.12 15 1 -0.18 -0.18 -0.18 0.19 0.19 0.20 -0.12 -0.11 -0.11 16 1 0.16 -0.15 -0.15 0.07 -0.08 -0.07 0.23 -0.23 -0.23 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 -- 545.59194 545.59194 545.59194 X 0.89680 0.40429 -0.17970 Y -0.42683 0.89750 -0.11091 Z 0.11644 0.17617 0.97745 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15875 0.15875 0.15875 Rotational constants (GHZ): 3.30786 3.30786 3.30786 Zero-point vibrational energy 402047.1 (Joules/Mol) 96.09156 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.79 304.38 304.38 304.38 326.37 (Kelvin) 326.37 388.48 388.48 388.48 882.98 1093.13 1093.13 1093.13 1195.23 1195.23 1195.23 1405.82 1405.82 1457.84 1457.84 1457.84 1963.18 1963.18 1963.18 1994.81 2095.85 2095.85 2095.85 2105.86 2105.86 2132.04 2132.04 2132.04 4408.56 4408.56 4408.56 4411.03 4543.58 4543.58 4544.35 4544.35 4544.35 4546.74 4546.74 4546.74 Zero-point correction= 0.153132 (Hartree/Particle) Thermal correction to Energy= 0.161490 Thermal correction to Enthalpy= 0.162435 Thermal correction to Gibbs Free Energy= 0.124233 Sum of electronic and zero-point Energies= -500.674040 Sum of electronic and thermal Energies= -500.665682 Sum of electronic and thermal Enthalpies= -500.664737 Sum of electronic and thermal Free Energies= -500.702939 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.337 30.076 80.401 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.650 Vibrational 99.559 24.114 19.313 Vibration 1 0.632 1.858 2.259 Vibration 2 0.643 1.823 2.030 Vibration 3 0.643 1.823 2.030 Vibration 4 0.643 1.823 2.030 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.719063D-57 -57.143233 -131.577157 Total V=0 0.196015D+14 13.292289 30.606626 Vib (Bot) 0.175105D-68 -68.756702 -158.318157 Vib (Bot) 1 0.107253D+01 0.030411 0.070023 Vib (Bot) 2 0.938258D+00 -0.027678 -0.063730 Vib (Bot) 3 0.938258D+00 -0.027678 -0.063730 Vib (Bot) 4 0.938258D+00 -0.027678 -0.063730 Vib (Bot) 5 0.869465D+00 -0.060748 -0.139877 Vib (Bot) 6 0.869465D+00 -0.060748 -0.139877 Vib (Bot) 7 0.715758D+00 -0.145234 -0.334413 Vib (Bot) 8 0.715758D+00 -0.145234 -0.334413 Vib (Bot) 9 0.715758D+00 -0.145234 -0.334413 Vib (Bot) 10 0.239873D+00 -0.620018 -1.427644 Vib (V=0) 0.477331D+02 1.678820 3.865626 Vib (V=0) 1 0.168335D+01 0.226175 0.520788 Vib (V=0) 2 0.156317D+01 0.194006 0.446715 Vib (V=0) 3 0.156317D+01 0.194006 0.446715 Vib (V=0) 4 0.156317D+01 0.194006 0.446715 Vib (V=0) 5 0.150298D+01 0.176953 0.407450 Vib (V=0) 6 0.150298D+01 0.176953 0.407450 Vib (V=0) 7 0.137310D+01 0.137703 0.317074 Vib (V=0) 8 0.137310D+01 0.137703 0.317074 Vib (V=0) 9 0.137310D+01 0.137703 0.317074 Vib (V=0) 10 0.105456D+01 0.023072 0.053126 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120217D+05 4.079967 9.394471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000219542 2 1 0.000000000 0.000020528 -0.000131618 3 1 -0.000017778 -0.000010264 -0.000131618 4 1 0.000017778 -0.000010264 -0.000131618 5 6 0.000000000 -0.000206986 -0.000073181 6 1 -0.000017778 0.000120670 0.000053550 7 1 0.000000000 0.000130934 0.000024519 8 1 0.000017778 0.000120670 0.000053550 9 6 0.000179255 0.000103493 -0.000073181 10 1 -0.000113392 -0.000065467 0.000024519 11 1 -0.000113392 -0.000044939 0.000053550 12 1 -0.000095614 -0.000075731 0.000053550 13 6 -0.000179255 0.000103493 -0.000073181 14 1 0.000113392 -0.000044939 0.000053550 15 1 0.000113392 -0.000065467 0.000024519 16 1 0.000095614 -0.000075731 0.000053550 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219542 RMS 0.000089194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03901 Eigenvalues --- 0.03934 0.03934 0.03934 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20331 Eigenvalues --- 0.35902 0.35902 0.35902 0.56679 0.65050 Eigenvalues --- 0.65050 0.65050 0.72789 0.72789 0.72789 Eigenvalues --- 0.83652 0.83652 0.83652 0.86575 0.86575 Angle between quadratic step and forces= 49.21 degrees. ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.55D-15 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43312 0.00022 0.00000 -0.00039 -0.00039 3.43274 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94239 0.00002 0.00000 0.00056 0.00056 1.94296 Z2 4.13731 -0.00013 0.00000 -0.00229 -0.00229 4.13502 X3 -1.68216 -0.00002 0.00000 -0.00049 -0.00049 -1.68265 Y3 -0.97120 -0.00001 0.00000 -0.00028 -0.00028 -0.97148 Z3 4.13731 -0.00013 0.00000 -0.00229 -0.00229 4.13502 X4 1.68216 0.00002 0.00000 0.00049 0.00049 1.68265 Y4 -0.97120 -0.00001 0.00000 -0.00028 -0.00028 -0.97148 Z4 4.13731 -0.00013 0.00000 -0.00229 -0.00229 4.13502 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23678 -0.00021 0.00000 0.00037 0.00037 -3.23641 Z5 -1.14437 -0.00007 0.00000 0.00013 0.00013 -1.14425 X6 -1.68216 -0.00002 0.00000 -0.00049 -0.00049 -1.68265 Y6 -4.22442 0.00012 0.00000 0.00206 0.00206 -4.22236 Z6 -0.46345 0.00005 0.00000 0.00103 0.00103 -0.46242 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25323 0.00013 0.00000 0.00234 0.00234 -3.25088 Z7 -3.21041 0.00002 0.00000 0.00023 0.00023 -3.21018 X8 1.68216 0.00002 0.00000 0.00049 0.00049 1.68265 Y8 -4.22442 0.00012 0.00000 0.00206 0.00206 -4.22236 Z8 -0.46345 0.00005 0.00000 0.00103 0.00103 -0.46242 X9 2.80313 0.00018 0.00000 -0.00032 -0.00032 2.80282 Y9 1.61839 0.00010 0.00000 -0.00018 -0.00018 1.61821 Z9 -1.14437 -0.00007 0.00000 0.00013 0.00013 -1.14425 X10 2.81738 -0.00011 0.00000 -0.00203 -0.00203 2.81535 Y10 1.62661 -0.00007 0.00000 -0.00117 -0.00117 1.62544 Z10 -3.21041 0.00002 0.00000 0.00023 0.00023 -3.21018 X11 2.81738 -0.00011 0.00000 -0.00203 -0.00203 2.81535 Y11 3.56900 -0.00004 0.00000 -0.00061 -0.00061 3.56840 Z11 -0.46345 0.00005 0.00000 0.00103 0.00103 -0.46242 X12 4.49954 -0.00010 0.00000 -0.00154 -0.00154 4.49800 Y12 0.65542 -0.00008 0.00000 -0.00145 -0.00145 0.65396 Z12 -0.46345 0.00005 0.00000 0.00103 0.00103 -0.46242 X13 -2.80313 -0.00018 0.00000 0.00032 0.00032 -2.80282 Y13 1.61839 0.00010 0.00000 -0.00018 -0.00018 1.61821 Z13 -1.14437 -0.00007 0.00000 0.00013 0.00013 -1.14425 X14 -2.81738 0.00011 0.00000 0.00203 0.00203 -2.81535 Y14 3.56900 -0.00004 0.00000 -0.00061 -0.00061 3.56840 Z14 -0.46345 0.00005 0.00000 0.00103 0.00103 -0.46242 X15 -2.81738 0.00011 0.00000 0.00203 0.00203 -2.81535 Y15 1.62661 -0.00007 0.00000 -0.00117 -0.00117 1.62544 Z15 -3.21041 0.00002 0.00000 0.00023 0.00023 -3.21018 X16 -4.49954 0.00010 0.00000 0.00154 0.00154 -4.49800 Y16 0.65542 -0.00008 0.00000 -0.00145 -0.00145 0.65396 Z16 -0.46345 0.00005 0.00000 0.00103 0.00103 -0.46242 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.704695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| EKM17|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[P(CH3)4]+ Frequency Analysis||1,1|C,-0.0000000024,0.00000000 07,1.81673033|H,-0.0000000016,1.02786925,2.18936887|H,-0.8901608853,-0 .5139346228,2.1893688689|H,0.890160878,-0.5139346251,2.1893688713|C,-0 .0000000015,-1.7128297812,-0.6055767774|H,-0.8901608843,-2.2354683064, -0.2452474143|H,0.,-1.721533683,-1.6988740458|H,0.890160879,-2.2354683 088,-0.2452474119|C,1.4833541053,0.8564148895,-0.6055767755|H,1.490891 9068,0.8607668403,-1.698874044|H,1.4908919062,1.8886360896,-0.24524741 13|H,2.3810527858,0.3468322145,-0.24524741|C,-1.4833541014,0.856414893 4,-0.6055767795|H,-1.4908919005,1.8886360936,-0.2452474154|H,-1.490891 9,0.8607668442,-1.698874048|H,-2.3810527842,0.3468322208,-0.2452474165 |P,0.,0.0000000006,-0.0000000006||Version=EM64W-G09RevD.01|State=1-A1| HF=-500.8271719|RMSD=7.628e-009|RMSF=8.919e-005|ZeroPoint=0.1531317|Th ermal=0.1614904|Dipole=0.,0.,0.|DipoleDeriv=-0.2754767,0.,0.,0.,-0.275 4767,0.,0.,0.,-0.2578399,0.1178919,0.,0.,0.,0.0274654,0.0099202,0.,-0. 0358698,0.060658,0.050072,-0.0391558,-0.0085911,-0.0391558,0.0952853,- 0.0049601,0.0310641,0.0179349,0.060658,0.050072,0.0391558,0.0085911,0. 0391558,0.0952853,-0.0049601,-0.0310641,0.0179349,0.060658,-0.2754767, 0.,0.,0.,-0.2597996,0.0055427,0.,0.0055427,-0.273517,0.050072,-0.00495 22,0.0397802,-0.0423395,0.0604279,0.0056109,0.0265618,-0.017284,0.0955 154,0.1178919,0.,0.,0.,0.0651251,-0.0225551,0.,0.0232349,0.0229983,0.0 50072,0.0049522,-0.0397802,0.0423395,0.0604279,0.0056109,-0.0265618,-0 .017284,0.0955154,-0.2637188,0.0067884,-0.0048001,0.0067884,-0.2715574 ,-0.0027713,-0.0048001,-0.0027713,-0.273517,0.0783168,-0.0228487,0.019 5333,-0.0228487,0.1047002,0.0112775,-0.020122,-0.0116174,0.0229983,0.0 783168,-0.0260324,0.0150309,0.011355,0.0321831,-0.0372561,0.0282493,-0 .0143611,0.0955154,0.037361,0.0350008,-0.0247493,-0.0023865,0.0731389, 0.0316452,0.0016875,0.0316452,0.0955154,-0.2637188,-0.0067884,0.004800 1,-0.0067884,-0.2715574,-0.0027713,0.0048001,-0.0027713,-0.273517,0.07 83168,0.0260324,-0.0150309,-0.011355,0.0321831,-0.0372561,-0.0282493,- 0.0143611,0.0955154,0.0783168,0.0228487,-0.0195333,0.0228487,0.1047002 ,0.0112775,0.020122,-0.0116174,0.0229983,0.037361,-0.0350008,0.0247493 ,0.0023865,0.0731389,0.0316452,-0.0016875,0.0316452,0.0955154,1.254329 5,0.,0.,0.,1.2543295,0.,0.,0.,1.2543295|Polar=60.5418997,0.,60.5418997 ,0.,0.,60.5418997|PG=TD [O(P1),4C3(C1),6SGD(H2)]|NImag=0||0.55913127,0 .,0.55913127,0.,0.,0.39661489,-0.04449299,0.,0.,0.04402130,0.,-0.29221 560,-0.08744612,0.,0.31214034,0.,-0.09416937,-0.07536939,0.,0.09529537 ,0.08048774,-0.23028495,-0.10726704,0.07573056,0.00108583,0.00157388,- 0.00111610,0.24511058,-0.10726704,-0.10642364,0.04372306,-0.02386954,- 0.01178657,0.01175450,0.11609895,0.11105106,0.08155307,0.04708468,-0.0 7536939,-0.01073774,-0.00491068,0.00452253,-0.08252821,-0.04764769,0.0 8048774,-0.23028495,0.10726704,-0.07573056,0.00108583,-0.00157388,0.00 111610,-0.01822277,0.01272171,-0.00962164,0.24511058,0.10726704,-0.106 42364,0.04372306,0.02386954,-0.01178657,0.01175450,-0.01272171,0.00752 203,-0.00684382,-0.11609895,0.11105106,-0.08155307,0.04708468,-0.07536 939,0.01073774,-0.00491068,0.00452253,0.00962164,-0.00684382,0.0045225 3,0.08252821,-0.04764769,0.08048774,0.00315725,0.,0.,0.00025249,0.,0., -0.00006726,0.00025236,-0.00075089,-0.00006726,-0.00025236,0.00075089, 0.55913127,0.,0.00483773,0.00147131,0.,0.00019956,0.00189920,0.0001823 2,-0.00004361,-0.00009007,-0.00018232,-0.00004361,-0.00009007,0.,0.414 67227,0.,-0.02583628,-0.00377659,0.,0.00153209,-0.00651982,0.00007921, 0.00027987,0.00189203,-0.00007921,0.00027987,0.00189203,0.,-0.05107397 ,0.54107390,-0.00006726,-0.00001391,-0.00019829,0.00008100,0.00005783, -0.00010925,0.00014997,-0.00010060,-0.00020019,-0.00004460,-0.00005868 ,0.00002125,-0.23028495,-0.10715514,0.07588881,0.24511058,0.00079207,0 .00161731,0.00049715,0.00028601,-0.00000161,0.00033631,0.00015521,0.00 001817,-0.00070104,0.00003960,0.00002785,0.00004949,-0.11264465,-0.107 35798,0.04675435,0.11650800,0.11383211,0.00001237,0.00086709,0.0002311 1,0.00018718,0.00009031,0.00014818,0.00016158,-0.00021306,-0.00030501, -0.00004824,-0.00009451,0.00001193,0.07394798,0.04339272,-0.07443505,- 0.08194974,-0.04666444,0.07770669,0.00025249,0.,0.,0.00041603,0.,0.,0. 00008100,-0.00008113,-0.00033204,0.00008100,0.00008113,0.00033204,-0.0 4449299,0.,0.,0.00108583,0.00216713,0.02608366,0.04402130,0.,-0.006851 58,-0.00059375,0.,0.00057879,-0.00213173,0.00012228,-0.00000253,0.0003 3598,-0.00012228,-0.00000253,0.00033598,0.,-0.04238717,-0.00584168,0.0 0157689,0.00055961,0.01611953,0.,0.04633003,0.,-0.00096086,0.00053131, 0.,0.00019404,-0.00010628,-0.00001810,0.00008998,0.00014910,0.00001810 ,0.00008998,0.00014910,0.,0.00088156,-0.32519782,-0.00111184,-0.000545 64,-0.00782364,0.,0.00131723,0.34629806,-0.00006726,0.00001391,0.00019 829,0.00008100,-0.00005783,0.00010925,-0.00004460,0.00005868,-0.000021 25,0.00014997,0.00010060,0.00020019,-0.23028495,0.10715514,-0.07588881 ,-0.01822277,0.01331194,-0.00878693,0.00108583,-0.00157689,0.00111184, 0.24511058,-0.00079207,0.00161731,0.00049715,-0.00028601,-0.00000161,0 .00033631,-0.00003960,0.00002785,0.00004949,-0.00015521,0.00001817,-0. 00070104,0.11264465,-0.10735798,0.04675435,-0.01331194,0.00915742,-0.0 0626562,-0.00216713,0.00055961,-0.00054564,-0.11650800,0.11383211,-0.0 0001237,0.00086709,0.00023111,-0.00018718,0.00009031,0.00014818,0.0000 4824,-0.00009451,0.00001193,-0.00016158,-0.00021306,-0.00030501,-0.073 94798,0.04339272,-0.07443505,0.00878693,-0.00626562,0.00288715,-0.0260 8366,0.01611953,-0.00782364,0.08194974,-0.04666444,0.07770669,0.004417 61,0.00072767,-0.00127419,-0.00023775,0.00008389,-0.00029744,0.0002127 9,-0.00002292,-0.00164475,0.00013870,-0.00006340,0.00045345,0.00441761 ,0.00144387,-0.00026132,0.00021279,0.00154305,0.00056986,-0.00023775,0 .00030839,0.00002006,0.00013870,-0.00044865,-0.00009137,0.45078702,0.0 0072767,0.00357737,-0.00073565,0.00015394,0.00012687,0.00069532,-0.000 02292,0.00023925,-0.00094960,-0.00013345,-0.00024957,-0.00060525,-0.02 085267,-0.00678807,0.00925340,0.00124330,-0.00522964,-0.00269959,0.000 24248,0.00154291,0.00029211,0.00022137,0.00186670,0.00067688,-0.062552 58,0.52301652,0.02237487,0.01291814,-0.00377659,-0.00020277,-0.0002085 4,0.00189203,-0.00132683,-0.00076604,-0.00651982,-0.00028198,-0.000071 34,0.00189203,-0.00814434,-0.00440039,0.00658885,0.00046388,-0.0028831 5,-0.00105093,-0.00007754,0.00119597,0.00047598,0.00021981,0.00014296, -0.00022425,0.04423136,0.02553699,0.54107390,-0.00507556,-0.00307615,0 .00051421,0.00000053,0.00007582,-0.00045699,0.00053810,0.00007048,0.00 184613,0.00003617,-0.00014817,-0.00012495,0.00085921,0.00094172,-0.001 07451,-0.00012985,0.00038085,-0.00003959,0.00002747,-0.00044986,-0.000 24866,0.00001801,0.00005563,-0.00006066,-0.04291362,0.00091185,0.00505 904,0.04575284,-0.00307615,-0.00152353,0.00029688,-0.00012759,0.000077 93,0.00011957,0.00007048,0.00045672,0.00106586,0.00005525,0.00004230,- 0.00045555,0.00087581,0.00044596,-0.00053083,-0.00003580,0.00024321,-0 .00019524,-0.00030725,-0.00040964,-0.00022796,-0.00006194,-0.00000768, 0.00009861,0.00091185,-0.04396654,0.00292084,0.00099971,0.04459848,0.0 0083213,0.00048043,0.00053131,-0.00008698,-0.00002931,0.00014910,-0.00 016804,-0.00009702,-0.00010628,-0.00006888,-0.00006067,0.00014910,-0.0 0024295,-0.00016342,0.00047598,0.00005512,-0.00006153,0.00011421,0.000 07309,0.00032933,0.00024529,0.00000201,-0.00003357,-0.00001514,-0.0007 6346,-0.00044078,-0.32519782,-0.00114076,-0.00065862,0.34629806,0.0008 5921,0.00132697,-0.00052969,0.00002747,0.00008449,0.00050702,-0.000129 85,0.00016428,-0.00034588,0.00001801,0.00007574,-0.00003223,-0.0050755 6,-0.00151018,0.00272882,0.00053810,-0.00171706,-0.00068182,0.00000053 ,0.00045613,0.00008084,0.00003617,0.00006841,0.00018134,-0.04291362,-0 .00446576,-0.00254605,-0.00093005,0.00100326,-0.00008338,0.04575284,0. 00052099,0.00069083,-0.00007685,-0.00017133,0.00014066,0.00052389,-0.0 0006391,0.00020923,-0.00007354,-0.00002254,-0.00003475,-0.00004315,-0. 00180993,0.00005871,0.00103984,0.00018193,-0.00034820,-0.00038161,0.00 003947,0.00011283,-0.00001698,0.00008335,0.00029947,0.00003025,0.00102 374,-0.29472931,-0.08909881,0.00041303,0.00257548,0.00123570,0.0014087 5,0.31318985,-0.00074474,-0.00044426,0.00023111,0.00026531,-0.00003340 ,-0.00030501,0.00001538,-0.00020725,0.00014818,0.00005773,0.00008904,0 .00001193,0.00262284,0.00085628,-0.00105093,-0.00001043,0.00078128,0.0 0069865,0.00014929,0.00013191,0.00011421,-0.00002913,-0.00036463,-0.00 010806,-0.00060521,-0.08573719,-0.07443505,-0.00091809,-0.03064888,-0. 00782364,-0.00056228,0.09430277,0.07770669,0.00153311,0.00013191,-0.00 033140,0.00000148,-0.00001300,-0.00005348,0.00016793,-0.00023582,-0.00 023662,0.00007476,-0.00019863,0.00070721,0.00153311,0.00035642,-0.0000 1390,0.00016793,0.00014448,0.00030121,0.00000148,0.00004609,0.00003008 ,0.00007476,-0.00073298,-0.00004847,-0.23326582,0.11092364,-0.07843486 ,0.00231237,-0.00145898,0.00102846,0.00231237,-0.00145597,0.00103272,0 .24755061,0.00093789,0.00001693,-0.00042030,0.00008528,-0.00001822,-0. 00000634,-0.00000764,-0.00008854,-0.00026277,0.00005719,0.00009337,0.0 0017715,0.00102644,0.00047229,-0.00026184,0.00015943,0.00016771,0.0002 0754,-0.00007149,0.00000886,0.00001505,-0.00007873,-0.00039388,0.00007 420,0.10543413,-0.10437711,0.04234446,-0.00086875,-0.00066693,-0.00069 005,0.02516791,-0.01137773,0.01074251,-0.11509924,0.11139208,-0.000757 11,-0.00042284,0.00023111,0.00010597,0.00000548,0.00001193,-0.00017180 ,0.00011694,0.00014818,0.00010373,0.00024647,-0.00030501,-0.00063188,- 0.00025931,-0.00022425,0.00006447,-0.00017217,-0.00010806,-0.00011573, 0.00000323,-0.00001514,-0.00008849,0.00000488,0.00018224,-0.07455319,0 .04234446,-0.07443505,-0.02700175,0.01452935,-0.00782364,0.00981965,-0 .00447689,0.00288715,0.08138746,-0.04763834,0.07770669,0.00441761,-0.0 0072767,0.00127419,-0.00023775,-0.00008389,0.00029744,0.00013870,0.000 06340,-0.00045345,0.00021279,0.00002292,0.00164475,0.00441761,-0.00144 387,0.00026132,0.00013870,0.00044865,0.00009137,-0.00023775,-0.0003083 9,-0.00002006,0.00021279,-0.00154305,-0.00056986,-0.01239091,0.0111482 7,-0.00788302,0.00133629,0.00066628,-0.00026300,0.00133629,0.00047006, -0.00054051,-0.00266251,-0.00290336,0.00205298,0.45078702,-0.00072767, 0.00357737,-0.00073565,-0.00015394,0.00012687,0.00069532,0.00013345,-0 .00024957,-0.00060525,0.00002292,0.00023925,-0.00094960,0.02085267,-0. 00678807,0.00925340,-0.00022137,0.00186670,0.00067688,-0.00024248,0.00 154291,0.00029211,-0.00124330,-0.00522964,-0.00269959,-0.01114827,0.01 002045,-0.00485301,0.00060037,-0.00003112,-0.00012869,0.00114008,0.000 66911,-0.00041757,-0.00320310,-0.00235434,0.00184331,0.06255258,0.5230 1652,-0.02237487,0.01291814,-0.00377659,0.00020277,-0.00020854,0.00189 203,0.00028198,-0.00007134,0.00189203,0.00132683,-0.00076604,-0.006519 82,0.00814434,-0.00440039,0.00658885,-0.00021981,0.00014296,-0.0002242 5,0.00007754,0.00119597,0.00047598,-0.00046388,-0.00288315,-0.00105093 ,0.00788302,-0.00485301,0.00658885,-0.00099697,-0.00066514,0.00047598, -0.00023372,0.00011888,-0.00022425,0.00226494,0.00184331,-0.00105093,- 0.04423136,0.02553699,0.54107390,0.00085921,-0.00132697,0.00052969,0.0 0002747,-0.00008449,-0.00050702,0.00001801,-0.00007574,0.00003223,-0.0 0012985,-0.00016428,0.00034588,-0.00507556,0.00151018,-0.00272882,0.00 003617,-0.00006841,-0.00018134,0.00000053,-0.00045613,-0.00008084,0.00 053810,0.00171706,0.00068182,0.00133629,-0.00114008,0.00023372,-0.0000 0399,0.00006833,-0.00002807,-0.00062820,-0.00032712,-0.00004002,0.0002 9936,-0.00008354,-0.00033034,-0.04291362,0.00446576,0.00254605,0.04575 284,-0.00052099,0.00069083,-0.00007685,0.00017133,0.00014066,0.0005238 9,0.00002254,-0.00003475,-0.00004315,0.00006391,0.00020923,-0.00007354 ,0.00180993,0.00005871,0.00103984,-0.00008335,0.00029947,0.00003025,-0 .00003947,0.00011283,-0.00001698,-0.00018193,-0.00034820,-0.00038161,- 0.00047006,0.00066911,0.00011888,-0.00004924,0.00001432,0.00001853,0.0 0032712,0.00030909,-0.00007907,-0.00006860,0.00003628,0.00015709,-0.00 102374,-0.29472931,-0.08909881,-0.00140875,0.31318985,0.00074474,-0.00 044426,0.00023111,-0.00026531,-0.00003340,-0.00030501,-0.00005773,0.00 008904,0.00001193,-0.00001538,-0.00020725,0.00014818,-0.00262284,0.000 85628,-0.00105093,0.00002913,-0.00036463,-0.00010806,-0.00014929,0.000 13191,0.00011421,0.00001043,0.00078128,0.00069865,0.00054051,-0.000417 57,-0.00022425,0.00005507,-0.00010184,-0.00001514,0.00004002,-0.000079 07,0.00018224,0.00011687,0.00014192,-0.00010806,0.00060521,-0.08573719 ,-0.07443505,0.00056228,0.09430277,0.07770669,-0.00507556,0.00307615,- 0.00051421,0.00000053,-0.00007582,0.00045699,0.00003617,0.00014817,0.0 0012495,0.00053810,-0.00007048,-0.00184613,0.00085921,-0.00094172,0.00 107451,0.00001801,-0.00005563,0.00006066,0.00002747,0.00044986,0.00024 866,-0.00012985,-0.00038085,0.00003959,0.00133629,-0.00060037,0.000996 97,-0.00062820,-0.00007131,0.00032175,-0.00000399,0.00004924,-0.000055 07,0.00029936,0.00028360,0.00018888,-0.04291362,-0.00091185,-0.0050590 4,-0.00093005,-0.00041303,0.00091809,0.04575284,0.00307615,-0.00152353 ,0.00029688,0.00012759,0.00007793,0.00011957,-0.00005525,0.00004230,-0 .00045555,-0.00007048,0.00045672,0.00106586,-0.00087581,0.00044596,-0. 00053083,0.00006194,-0.00000768,0.00009861,0.00030725,-0.00040964,-0.0 0022796,0.00003580,0.00024321,-0.00019524,-0.00066628,-0.00003112,-0.0 0066514,0.00007131,0.00024603,-0.00010137,-0.00006833,0.00001432,-0.00 010184,-0.00013305,-0.00018599,0.00006333,-0.00091185,-0.04396654,0.00 292084,-0.00100326,0.00257548,-0.03064888,-0.00099971,0.04459848,-0.00 083213,0.00048043,0.00053131,0.00008698,-0.00002931,0.00014910,0.00006 888,-0.00006067,0.00014910,0.00016804,-0.00009702,-0.00010628,0.000242 95,-0.00016342,0.00047598,-0.00000201,-0.00003357,-0.00001514,-0.00007 309,0.00032933,0.00024529,-0.00005512,-0.00006153,0.00011421,0.0002630 0,-0.00012869,0.00047598,-0.00032175,-0.00010137,0.00024529,0.00002807 ,0.00001853,-0.00001514,0.00002572,0.00007850,0.00011421,0.00076346,-0 .00044078,-0.32519782,0.00008338,0.00123570,-0.00782364,0.00114076,-0. 00065862,0.34629806,0.00153311,-0.00013191,0.00033140,0.00000148,0.000 01300,0.00005348,0.00007476,0.00019863,-0.00070721,0.00016793,0.000235 82,0.00023662,0.00153311,-0.00035642,0.00001390,0.00007476,0.00073298, 0.00004847,0.00000148,-0.00004609,-0.00003008,0.00016793,-0.00014448,- 0.00030121,-0.00266251,0.00320310,-0.00226494,0.00029936,0.00013305,-0 .00002572,0.00029936,0.00006860,-0.00011687,-0.00079136,-0.00094949,0. 00067139,-0.23326582,-0.11092364,0.07843486,0.00231237,0.00145597,-0.0 0103272,0.00231237,0.00145898,-0.00102846,0.24755061,-0.00093789,0.000 01693,-0.00042030,-0.00008528,-0.00001822,-0.00000634,-0.00005719,0.00 009337,0.00017715,0.00000764,-0.00008854,-0.00026277,-0.00102644,0.000 47229,-0.00026184,0.00007873,-0.00039388,0.00007420,0.00007149,0.00000 886,0.00001505,-0.00015943,0.00016771,0.00020754,0.00290336,-0.0023543 4,0.00184331,-0.00028360,-0.00018599,0.00007850,0.00008354,0.00003628, 0.00014192,0.00094949,0.00098126,-0.00039967,-0.10543413,-0.10437711,0 .04234446,-0.02516791,-0.01137773,0.01074251,0.00086875,-0.00066693,-0 .00069005,0.11509924,0.11139208,0.00075711,-0.00042284,0.00023111,-0.0 0010597,0.00000548,0.00001193,-0.00010373,0.00024647,-0.00030501,0.000 17180,0.00011694,0.00014818,0.00063188,-0.00025931,-0.00022425,0.00008 849,0.00000488,0.00018224,0.00011573,0.00000323,-0.00001514,-0.0000644 7,-0.00017217,-0.00010806,-0.00205298,0.00184331,-0.00105093,-0.000188 88,0.00006333,0.00011421,0.00033034,0.00015709,-0.00010806,-0.00067139 ,-0.00039967,0.00069865,0.07455319,0.04234446,-0.07443505,-0.00981965, -0.00447689,0.00288715,0.02700175,0.01452935,-0.00782364,-0.08138746,- 0.04763834,0.07770669,-0.06081234,0.,0.,-0.00211397,0.,0.,0.00113559,0 .00187613,0.02402351,0.00113559,-0.00187613,-0.02402351,-0.06081234,0. ,0.,0.00113559,-0.02202421,-0.00977667,-0.00211397,0.,0.,0.00113559,0. 02202421,0.00977667,-0.12837580,-0.03900778,0.02758267,-0.00149910,0.0 0035499,0.00055866,-0.00149910,-0.00040838,-0.00052091,-0.01960895,-0. 01308962,0.00925576,-0.12837580,0.03900778,-0.02758267,-0.00149910,0.0 0040838,0.00052091,-0.00149910,-0.00035499,-0.00055866,-0.01960895,0.0 1308962,-0.00925576,0.42327617,0.,-0.06081234,0.,0.,0.00221877,-0.0277 3996,0.00187613,-0.00103078,0.01386998,-0.00187613,-0.00103078,0.01386 998,0.,-0.15089695,-0.03184972,0.00111276,-0.01445056,-0.00504307,0.,- 0.00129415,-0.00064508,-0.00111276,-0.01445056,-0.00504307,-0.03900778 ,-0.08333349,0.01592486,0.00035499,-0.00190901,0.00032254,-0.02354534, -0.01181587,0.01098838,0.01004734,0.00629397,-0.00594531,0.03900778,-0 .08333349,0.01592486,0.02354534,-0.01181587,0.01098838,-0.00035499,-0. 00190901,0.00032254,-0.01004734,0.00629397,-0.00594531,0.,0.42327617,0 .,0.,-0.16215753,0.,0.00059692,-0.01132978,-0.00051695,-0.00029846,-0. 01132978,0.00051695,-0.00029846,-0.01132978,0.,-0.03184972,-0.07207292 ,-0.00159652,0.00912537,0.00209000,0.,-0.02898196,-0.00781686,0.001596 52,0.00912537,0.00209000,0.02758267,0.01592486,-0.07207292,0.02509912, 0.01449098,-0.00781686,-0.00870106,-0.00318006,0.00209000,-0.00710455, -0.00594531,0.00209000,-0.02758267,0.01592486,-0.07207292,0.00870106,- 0.00318006,0.00209000,-0.02509912,0.01449098,-0.00781686,0.00710455,-0 .00594531,0.00209000,0.,0.,0.42327617||0.,0.,-0.00021954,0.,-0.0000205 3,0.00013162,0.00001778,0.00001026,0.00013162,-0.00001778,0.00001026,0 .00013162,0.,0.00020699,0.00007318,0.00001778,-0.00012067,-0.00005355, 0.,-0.00013093,-0.00002452,-0.00001778,-0.00012067,-0.00005355,-0.0001 7926,-0.00010349,0.00007318,0.00011339,0.00006547,-0.00002452,0.000113 39,0.00004494,-0.00005355,0.00009561,0.00007573,-0.00005355,0.00017926 ,-0.00010349,0.00007318,-0.00011339,0.00004494,-0.00005355,-0.00011339 ,0.00006547,-0.00002452,-0.00009561,0.00007573,-0.00005355,0.,0.,0.||| @ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:00:00 2019.